REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hs0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALYTLITPAV LRTDTEEQIL VEAHGDSTPK QLDIFVHDFP RKQKTLFQTR DATA SEQUENCE VDMNPAGGML VTPTIEIPAK EVSXXXXXNQ YVVVQVTGPQ VRLEKVVLLS DATA SEQUENCE YQSSFLFIQT DKGIYTPGSP VLYRVFSMDH XXXXXXKTVI VEFQTPEGIL DATA SEQUENCE VSSNSVDLNF FWPYNLPDLV SLGTWRIVAK YEHSPENYTA YFDVRKYVLP DATA SEQUENCE SFEVRLQPSE KFFYIDGNEN FHVSITARYL YGEEVEGVAF VLFGVKIDDA DATA SEQUENCE KKSIPDSLTR IPIIDGDGKA TLKRDTFRSR FPNLNELVGH TLYASVTVMT DATA SEQUENCE ESGSDMVVTE QSGIHIVASP YQIHFTKTPK YFKPGMPYEL TVYVTNPDGS DATA SEQUENCE PAAHVPVVSE AFHSMGTTLS DGTAKLILNI PLNAQSLPIT VRTNHGDLPR DATA SEQUENCE ERQATKSMTA IAYQTQGGSG NYLHVAITST EIKPGDNLPV NFNVKGNANS DATA SEQUENCE LKQIKYFTYL ILNKGKIFKV GRQPRRDGQN LVTMNLHITP DLIPSFRFVA DATA SEQUENCE YYQVGNNEIV ADSVWVDVKD TCMGTLVVKG DNLIQMPGAA MKIKLEGDPG DATA SEQUENCE ARVGLVAVDK AVYVLNDKYK ISQAKIWDTI EKSDFGcTAG SGQNNLGVFE DATA SEQUENCE DAGLALTTST NLNTKQRSAA KcPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.392 177.584 -0.320 0.000 1.274 1 A CA 0.000 51.885 52.037 -0.254 0.000 0.836 1 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 2 L N 0.859 121.812 121.223 -0.450 0.000 2.377 2 L HA 0.788 5.160 4.340 0.052 0.000 0.270 2 L C -1.775 174.884 176.870 -0.351 0.000 0.991 2 L CA -0.546 54.150 54.840 -0.240 0.000 0.851 2 L CB 0.659 42.734 42.059 0.028 0.000 1.218 2 L HN 0.197 nan 8.230 nan 0.000 0.420 3 Y N 2.141 122.484 120.300 0.072 0.000 2.352 3 Y HA 0.719 5.300 4.550 0.053 0.000 0.339 3 Y C 0.529 176.451 175.900 0.036 0.000 0.992 3 Y CA -0.783 57.332 58.100 0.025 0.000 1.100 3 Y CB 2.106 40.569 38.460 0.005 0.000 1.192 3 Y HN 0.599 nan 8.280 nan 0.000 0.458 4 T N 1.645 116.299 114.554 0.166 0.000 2.848 4 T HA 0.623 5.004 4.350 0.052 0.000 0.285 4 T C -1.470 173.270 174.700 0.066 0.000 0.995 4 T CA -0.803 61.357 62.100 0.099 0.000 0.970 4 T CB 1.272 70.218 68.868 0.129 0.000 0.976 4 T HN 0.511 nan 8.240 nan 0.000 0.441 5 L N 4.587 125.821 121.223 0.019 0.000 2.294 5 L HA 0.713 5.084 4.340 0.052 0.000 0.283 5 L C -1.292 175.564 176.870 -0.024 0.000 1.015 5 L CA -0.793 54.052 54.840 0.009 0.000 0.831 5 L CB 0.578 42.642 42.059 0.009 0.000 1.217 5 L HN 0.777 nan 8.230 nan 0.000 0.420 6 I N 4.743 125.316 120.570 0.005 0.000 2.404 6 I HA 0.597 4.798 4.170 0.052 0.000 0.293 6 I C 0.016 176.152 176.117 0.030 0.000 0.992 6 I CA -0.304 61.002 61.300 0.010 0.000 1.149 6 I CB 2.021 40.071 38.000 0.083 0.000 1.315 6 I HN 0.750 nan 8.210 nan 0.000 0.446 7 T N 3.900 118.468 114.554 0.023 0.000 2.864 7 T HA 0.572 4.953 4.350 0.052 0.000 0.299 7 T C -2.985 171.733 174.700 0.029 0.000 1.166 7 T CA -2.265 59.845 62.100 0.017 0.000 1.007 7 T CB 2.259 71.118 68.868 -0.014 0.000 1.219 7 T HN 0.093 nan 8.240 nan 0.000 0.506 8 P HA 0.308 nan 4.420 nan 0.000 0.268 8 P C 0.492 177.768 177.300 -0.040 0.000 1.205 8 P CA -0.213 62.902 63.100 0.026 0.000 0.771 8 P CB 0.339 32.050 31.700 0.019 0.000 0.858 9 A N 2.761 125.562 122.820 -0.032 0.000 2.121 9 A HA 0.062 4.413 4.320 0.052 0.000 0.218 9 A C 0.651 178.115 177.584 -0.201 0.000 1.154 9 A CA 1.207 53.203 52.037 -0.069 0.000 0.679 9 A CB -0.294 18.706 19.000 -0.001 0.000 0.795 9 A HN 0.426 nan 8.150 nan 0.000 0.458 10 V N 0.465 120.132 119.914 -0.412 0.000 2.623 10 V HA 0.384 4.535 4.120 0.052 0.000 0.304 10 V C -0.672 175.090 176.094 -0.553 0.000 1.054 10 V CA -0.480 61.429 62.300 -0.652 0.000 0.882 10 V CB 1.731 32.758 31.823 -1.326 0.000 1.002 10 V HN 0.338 nan 8.190 nan 0.000 0.424 11 L N 5.091 126.109 121.223 -0.342 0.000 2.322 11 L HA 0.649 5.020 4.340 0.052 0.000 0.279 11 L C 0.239 176.981 176.870 -0.213 0.000 1.036 11 L CA -0.544 54.161 54.840 -0.225 0.000 0.807 11 L CB 1.564 43.521 42.059 -0.170 0.000 1.226 11 L HN 0.530 nan 8.230 nan 0.000 0.433 12 R N 0.442 120.858 120.500 -0.141 0.000 2.604 12 R HA 0.458 4.829 4.340 0.052 0.000 0.287 12 R C -0.389 175.809 176.300 -0.170 0.000 0.970 12 R CA -0.704 55.311 56.100 -0.142 0.000 0.946 12 R CB 1.864 32.123 30.300 -0.068 0.000 1.127 12 R HN 0.647 nan 8.270 nan 0.000 0.473 13 T N -1.192 113.232 114.554 -0.217 0.000 2.904 13 T HA 0.113 4.494 4.350 0.052 0.000 0.290 13 T C 0.126 174.737 174.700 -0.148 0.000 1.018 13 T CA -0.670 61.319 62.100 -0.185 0.000 1.075 13 T CB 0.769 69.515 68.868 -0.204 0.000 0.986 13 T HN 0.655 nan 8.240 nan 0.000 0.523 14 D N -0.553 119.794 120.400 -0.088 0.000 2.837 14 D HA -0.141 4.530 4.640 0.052 0.000 0.230 14 D C -0.068 176.197 176.300 -0.057 0.000 1.152 14 D CA 1.525 55.491 54.000 -0.056 0.000 0.736 14 D CB -1.385 39.382 40.800 -0.055 0.000 1.084 14 D HN 0.815 nan 8.370 nan 0.000 0.429 15 T N -0.628 113.890 114.554 -0.059 0.000 2.932 15 T HA 0.266 4.647 4.350 0.052 0.000 0.318 15 T C -1.054 173.624 174.700 -0.037 0.000 1.265 15 T CA -0.597 61.482 62.100 -0.035 0.000 1.036 15 T CB 1.677 70.523 68.868 -0.037 0.000 1.209 15 T HN -0.041 nan 8.240 nan 0.000 0.484 16 E N 2.426 122.619 120.200 -0.011 0.000 2.344 16 E HA 0.233 4.615 4.350 0.052 0.000 0.270 16 E C -0.400 176.183 176.600 -0.028 0.000 1.021 16 E CA -0.089 56.294 56.400 -0.028 0.000 0.887 16 E CB 0.556 30.258 29.700 0.002 0.000 0.997 16 E HN 0.346 nan 8.360 nan 0.000 0.429 17 E N 3.355 123.507 120.200 -0.079 0.000 2.316 17 E HA 0.092 4.473 4.350 0.052 0.000 0.254 17 E C -0.944 175.605 176.600 -0.084 0.000 0.902 17 E CA -0.417 55.946 56.400 -0.063 0.000 0.801 17 E CB 1.476 31.125 29.700 -0.085 0.000 1.270 17 E HN 0.466 nan 8.360 nan 0.000 0.414 18 Q N 2.400 122.176 119.800 -0.041 0.000 2.352 18 Q HA 0.367 4.738 4.340 0.052 0.000 0.260 18 Q C 0.708 176.688 176.000 -0.034 0.000 0.976 18 Q CA 0.198 55.974 55.803 -0.045 0.000 0.881 18 Q CB 1.121 29.839 28.738 -0.033 0.000 1.235 18 Q HN 0.546 nan 8.270 nan 0.000 0.419 19 I N -1.382 119.164 120.570 -0.041 0.000 3.237 19 I HA 0.700 4.901 4.170 0.052 0.000 0.308 19 I C -1.262 174.852 176.117 -0.005 0.000 1.093 19 I CA -1.475 59.814 61.300 -0.018 0.000 1.001 19 I CB 1.417 39.400 38.000 -0.028 0.000 1.245 19 I HN 0.400 nan 8.210 nan 0.000 0.485 20 L N 2.841 124.073 121.223 0.015 0.000 2.406 20 L HA 0.654 5.025 4.340 0.052 0.000 0.272 20 L C -1.251 175.639 176.870 0.033 0.000 0.980 20 L CA -0.439 54.417 54.840 0.026 0.000 0.831 20 L CB 1.731 43.826 42.059 0.060 0.000 1.253 20 L HN 0.508 nan 8.230 nan 0.000 0.406 21 V N 4.112 124.037 119.914 0.019 0.000 2.540 21 V HA 0.639 4.790 4.120 0.052 0.000 0.302 21 V C -0.323 175.780 176.094 0.014 0.000 1.035 21 V CA -0.657 61.657 62.300 0.024 0.000 0.873 21 V CB 1.670 33.498 31.823 0.009 0.000 0.992 21 V HN 0.767 nan 8.190 nan 0.000 0.428 22 E N 2.089 122.300 120.200 0.019 0.000 2.343 22 E HA 0.811 5.192 4.350 0.052 0.000 0.270 22 E C -0.902 175.621 176.600 -0.128 0.000 0.895 22 E CA -0.917 55.433 56.400 -0.085 0.000 0.767 22 E CB 2.682 32.319 29.700 -0.105 0.000 1.248 22 E HN 0.836 nan 8.360 nan 0.000 0.440 23 A N 2.855 125.547 122.820 -0.212 0.000 2.319 23 A HA 0.494 4.845 4.320 0.052 0.000 0.310 23 A C -1.251 176.145 177.584 -0.314 0.000 1.152 23 A CA -0.710 51.233 52.037 -0.158 0.000 0.783 23 A CB 0.649 19.729 19.000 0.133 0.000 1.184 23 A HN 0.555 nan 8.150 nan 0.000 0.474 24 H N 1.060 120.117 119.070 -0.022 0.000 2.466 24 H HA 0.501 5.088 4.556 0.053 0.000 0.338 24 H C 1.059 176.366 175.328 -0.035 0.000 1.091 24 H CA 0.329 56.411 56.048 0.056 0.000 1.207 24 H CB 1.729 31.547 29.762 0.093 0.000 1.466 24 H HN 1.407 nan 8.280 nan 0.000 0.493 25 G N 2.846 111.724 108.800 0.130 0.000 2.143 25 G HA2 -0.236 3.755 3.960 0.052 0.000 0.248 25 G HA3 -0.236 3.755 3.960 0.052 0.000 0.248 25 G C -0.201 174.709 174.900 0.016 0.000 0.991 25 G CA 0.420 45.551 45.100 0.051 0.000 0.689 25 G HN 0.665 nan 8.290 nan 0.000 0.522 26 D N -0.565 119.848 120.400 0.020 0.000 2.879 26 D HA 0.650 5.321 4.640 0.052 0.000 0.236 26 D C 0.840 177.167 176.300 0.044 0.000 1.171 26 D CA 0.082 54.104 54.000 0.036 0.000 0.868 26 D CB 1.589 42.429 40.800 0.065 0.000 1.598 26 D HN 0.341 nan 8.370 nan 0.000 0.497 27 S N 0.437 116.162 115.700 0.042 0.000 2.900 27 S HA 0.147 4.648 4.470 0.052 0.000 0.253 27 S C 0.129 174.744 174.600 0.026 0.000 1.029 27 S CA -0.418 57.798 58.200 0.027 0.000 1.096 27 S CB 0.038 63.251 63.200 0.021 0.000 1.067 27 S HN 0.299 nan 8.310 nan 0.000 0.610 28 T N 5.544 120.121 114.554 0.040 0.000 2.752 28 T HA 0.362 4.743 4.350 0.052 0.000 0.295 28 T C -2.799 171.916 174.700 0.025 0.000 0.923 28 T CA -0.932 61.187 62.100 0.032 0.000 1.112 28 T CB 0.609 69.502 68.868 0.042 0.000 0.884 28 T HN 0.142 nan 8.240 nan 0.000 0.525 29 P HA 0.173 nan 4.420 nan 0.000 0.263 29 P C -0.172 177.127 177.300 -0.001 0.000 1.195 29 P CA 0.052 63.153 63.100 0.002 0.000 0.762 29 P CB 0.487 32.185 31.700 -0.003 0.000 0.799 30 K N 2.365 122.760 120.400 -0.008 0.000 2.378 30 K HA 0.513 4.864 4.320 0.052 0.000 0.244 30 K C -0.374 176.211 176.600 -0.026 0.000 1.039 30 K CA -0.930 55.346 56.287 -0.018 0.000 0.863 30 K CB 1.800 34.284 32.500 -0.027 0.000 1.326 30 K HN 0.363 nan 8.250 nan 0.000 0.460 31 Q N 1.421 121.202 119.800 -0.032 0.000 2.292 31 Q HA 0.403 4.774 4.340 0.052 0.000 0.270 31 Q C -1.270 174.703 176.000 -0.046 0.000 1.024 31 Q CA -0.496 55.286 55.803 -0.036 0.000 0.768 31 Q CB 1.838 30.558 28.738 -0.030 0.000 1.250 31 Q HN 0.345 nan 8.270 nan 0.000 0.447 32 L N 1.929 123.119 121.223 -0.056 0.000 2.325 32 L HA 0.502 4.873 4.340 0.052 0.000 0.278 32 L C -0.363 176.447 176.870 -0.101 0.000 1.023 32 L CA -0.853 53.947 54.840 -0.067 0.000 0.811 32 L CB 1.366 43.386 42.059 -0.064 0.000 1.249 32 L HN 0.428 nan 8.230 nan 0.000 0.431 33 D N 3.902 124.234 120.400 -0.115 0.000 2.233 33 D HA 0.509 5.181 4.640 0.052 0.000 0.240 33 D C -0.419 175.602 176.300 -0.466 0.000 1.074 33 D CA -0.015 53.806 54.000 -0.298 0.000 0.838 33 D CB 2.443 43.146 40.800 -0.162 0.000 1.124 33 D HN 0.261 nan 8.370 nan 0.000 0.475 34 I N 3.069 123.252 120.570 -0.646 0.000 2.411 34 I HA 0.328 4.529 4.170 0.052 0.000 0.284 34 I C -0.652 175.172 176.117 -0.489 0.000 1.012 34 I CA -0.685 60.381 61.300 -0.390 0.000 1.119 34 I CB 0.713 38.661 38.000 -0.087 0.000 1.261 34 I HN 0.083 nan 8.210 nan 0.000 0.448 35 F N 5.131 125.131 119.950 0.083 0.000 2.556 35 F HA 0.723 5.282 4.527 0.053 0.000 0.327 35 F C -0.080 175.747 175.800 0.044 0.000 1.059 35 F CA -1.223 56.791 58.000 0.023 0.000 0.953 35 F CB 1.755 40.734 39.000 -0.036 0.000 1.227 35 F HN -0.063 nan 8.300 nan 0.000 0.478 36 V N 0.966 120.973 119.914 0.155 0.000 2.525 36 V HA 0.404 4.556 4.120 0.052 0.000 0.299 36 V C -0.967 175.085 176.094 -0.069 0.000 1.034 36 V CA -0.783 61.574 62.300 0.096 0.000 0.863 36 V CB 1.376 33.267 31.823 0.112 0.000 0.999 36 V HN 0.754 nan 8.190 nan 0.000 0.423 37 H N 1.825 120.989 119.070 0.158 0.000 2.651 37 H HA 0.531 5.122 4.556 0.058 0.000 0.353 37 H C -0.341 175.067 175.328 0.133 0.000 1.178 37 H CA -0.771 55.351 56.048 0.123 0.000 1.224 37 H CB 1.258 31.073 29.762 0.087 0.000 1.702 37 H HN 0.785 nan 8.280 nan 0.000 0.550 38 D N 0.627 121.177 120.400 0.248 0.000 2.360 38 D HA 0.027 4.698 4.640 0.052 0.000 0.242 38 D C -0.602 175.853 176.300 0.258 0.000 1.184 38 D CA -0.138 53.986 54.000 0.208 0.000 0.930 38 D CB 0.923 41.808 40.800 0.142 0.000 1.161 38 D HN 0.223 nan 8.370 nan 0.000 0.447 39 F N -0.026 119.985 119.950 0.101 0.000 2.532 39 F HA 0.369 4.926 4.527 0.050 0.000 0.321 39 F C -1.926 173.922 175.800 0.080 0.000 1.089 39 F CA -2.099 55.953 58.000 0.087 0.000 0.926 39 F CB 2.301 41.367 39.000 0.111 0.000 1.168 39 F HN 0.105 nan 8.300 nan 0.000 0.459 40 P HA 0.237 nan 4.420 nan 0.000 0.267 40 P C 0.951 177.937 177.300 -0.524 0.000 1.289 40 P CA 0.323 62.657 63.100 -1.278 0.000 0.866 40 P CB 0.339 31.205 31.700 -1.389 0.000 1.309 41 R N 1.197 121.547 120.500 -0.250 0.000 2.096 41 R HA -0.028 4.344 4.340 0.052 0.000 0.235 41 R C 0.713 176.942 176.300 -0.120 0.000 1.127 41 R CA 0.873 56.883 56.100 -0.150 0.000 0.968 41 R CB -0.516 29.738 30.300 -0.077 0.000 0.861 41 R HN 0.103 nan 8.270 nan 0.000 0.440 42 K N -0.394 119.965 120.400 -0.068 0.000 3.130 42 K HA -0.311 4.040 4.320 0.052 0.000 0.282 42 K C 0.859 177.436 176.600 -0.038 0.000 1.145 42 K CA 1.099 57.352 56.287 -0.058 0.000 0.831 42 K CB -1.136 31.233 32.500 -0.219 0.000 1.226 42 K HN 0.441 nan 8.250 nan 0.000 0.478 43 Q N 0.699 120.501 119.800 0.002 0.000 2.084 43 Q HA -0.130 4.241 4.340 0.052 0.000 0.202 43 Q C 0.795 176.832 176.000 0.062 0.000 0.978 43 Q CA 1.611 57.420 55.803 0.010 0.000 0.844 43 Q CB 0.016 28.758 28.738 0.006 0.000 0.898 43 Q HN 0.522 nan 8.270 nan 0.000 0.426 44 K N -0.279 120.192 120.400 0.117 0.000 2.350 44 K HA 0.496 4.847 4.320 0.052 0.000 0.241 44 K C -1.027 175.688 176.600 0.192 0.000 0.994 44 K CA -0.705 55.659 56.287 0.129 0.000 0.839 44 K CB 1.857 34.406 32.500 0.081 0.000 1.244 44 K HN -0.336 nan 8.250 nan 0.000 0.443 45 T N 2.329 116.943 114.554 0.100 0.000 2.767 45 T HA 0.242 4.624 4.350 0.052 0.000 0.284 45 T C 0.725 175.420 174.700 -0.008 0.000 0.973 45 T CA -0.593 61.482 62.100 -0.042 0.000 0.996 45 T CB 0.833 69.679 68.868 -0.036 0.000 0.927 45 T HN 0.437 nan 8.240 nan 0.000 0.456 46 L N 2.383 123.602 121.223 -0.007 0.000 2.298 46 L HA 0.481 4.852 4.340 0.052 0.000 0.209 46 L C 0.135 177.089 176.870 0.139 0.000 1.084 46 L CA 0.822 55.701 54.840 0.066 0.000 0.816 46 L CB -0.026 42.078 42.059 0.075 0.000 0.967 46 L HN 0.629 nan 8.230 nan 0.000 0.460 47 F N -0.751 119.167 119.950 -0.053 0.000 2.641 47 F HA 0.594 5.132 4.527 0.018 0.000 0.308 47 F C -1.108 174.657 175.800 -0.057 0.000 1.105 47 F CA -0.564 57.408 58.000 -0.046 0.000 0.964 47 F CB 1.314 40.287 39.000 -0.045 0.000 1.294 47 F HN -0.166 nan 8.300 nan 0.000 0.442 48 Q N 3.546 122.734 119.800 -1.020 0.000 2.438 48 Q HA 0.512 4.883 4.340 0.052 0.000 0.272 48 Q C -1.931 173.523 176.000 -0.910 0.000 0.994 48 Q CA -0.485 54.892 55.803 -0.709 0.000 0.887 48 Q CB 2.565 31.126 28.738 -0.294 0.000 1.432 48 Q HN 0.957 nan 8.270 nan 0.000 0.392 49 T N 1.417 115.619 114.554 -0.587 0.000 2.671 49 T HA 0.640 5.021 4.350 0.052 0.000 0.300 49 T C -1.992 172.546 174.700 -0.270 0.000 1.238 49 T CA -0.548 61.334 62.100 -0.365 0.000 1.020 49 T CB 1.764 70.526 68.868 -0.176 0.000 1.503 49 T HN 0.580 nan 8.240 nan 0.000 0.497 50 R N 1.372 121.773 120.500 -0.165 0.000 2.533 50 R HA 0.670 5.041 4.340 0.052 0.000 0.288 50 R C -1.606 174.646 176.300 -0.080 0.000 1.039 50 R CA -0.640 55.381 56.100 -0.133 0.000 0.909 50 R CB 1.574 31.805 30.300 -0.114 0.000 1.195 50 R HN 0.615 nan 8.270 nan 0.000 0.438 51 V N -0.088 119.784 119.914 -0.069 0.000 2.735 51 V HA 0.569 4.721 4.120 0.052 0.000 0.310 51 V C -0.885 175.183 176.094 -0.043 0.000 1.061 51 V CA -1.050 61.222 62.300 -0.046 0.000 0.913 51 V CB 2.162 33.963 31.823 -0.037 0.000 1.005 51 V HN 0.612 nan 8.190 nan 0.000 0.428 52 D N 4.467 124.846 120.400 -0.035 0.000 2.280 52 D HA 0.391 5.062 4.640 0.052 0.000 0.243 52 D C -0.355 175.927 176.300 -0.030 0.000 1.129 52 D CA 0.135 54.117 54.000 -0.031 0.000 0.848 52 D CB 1.760 42.544 40.800 -0.026 0.000 1.107 52 D HN 0.787 nan 8.370 nan 0.000 0.471 53 M N 3.265 122.848 119.600 -0.028 0.000 2.101 53 M HA 0.268 4.780 4.480 0.052 0.000 0.340 53 M C -1.453 174.835 176.300 -0.021 0.000 1.057 53 M CA -0.509 54.775 55.300 -0.026 0.000 0.984 53 M CB 0.362 32.948 32.600 -0.023 0.000 1.560 53 M HN 0.256 nan 8.290 nan 0.000 0.435 54 N N 4.624 123.308 118.700 -0.025 0.000 2.509 54 N HA 0.667 5.438 4.740 0.052 0.000 0.280 54 N C -2.863 172.629 175.510 -0.029 0.000 1.306 54 N CA -1.745 51.292 53.050 -0.021 0.000 0.782 54 N CB 0.452 38.927 38.487 -0.019 0.000 1.493 54 N HN 0.185 nan 8.380 nan 0.000 0.498 55 P HA -0.018 nan 4.420 nan 0.000 0.222 55 P C 0.792 178.068 177.300 -0.040 0.000 1.147 55 P CA 1.319 64.400 63.100 -0.032 0.000 0.790 55 P CB -0.021 31.668 31.700 -0.018 0.000 0.780 56 A N -0.252 122.548 122.820 -0.032 0.000 2.121 56 A HA 0.052 4.403 4.320 0.052 0.000 0.218 56 A C 2.112 179.671 177.584 -0.041 0.000 1.154 56 A CA 1.665 53.683 52.037 -0.032 0.000 0.679 56 A CB -1.371 17.615 19.000 -0.024 0.000 0.795 56 A HN 0.317 nan 8.150 nan 0.000 0.458 57 G N -2.709 106.061 108.800 -0.050 0.000 3.192 57 G HA2 0.408 4.399 3.960 0.052 0.000 0.239 57 G HA3 0.408 4.399 3.960 0.052 0.000 0.239 57 G C 0.974 175.822 174.900 -0.087 0.000 1.084 57 G CA 0.436 45.500 45.100 -0.061 0.000 0.784 57 G HN 1.512 nan 8.290 nan 0.000 0.540 58 G N -0.112 108.628 108.800 -0.101 0.000 2.157 58 G HA2 -0.223 3.768 3.960 0.052 0.000 0.239 58 G HA3 -0.223 3.768 3.960 0.052 0.000 0.239 58 G C 0.805 175.605 174.900 -0.167 0.000 0.982 58 G CA 0.131 45.135 45.100 -0.160 0.000 0.650 58 G HN 0.730 nan 8.290 nan 0.000 0.527 59 M N -1.826 117.712 119.600 -0.104 0.000 2.537 59 M HA -0.143 4.368 4.480 0.052 0.000 0.205 59 M C 0.074 176.317 176.300 -0.094 0.000 0.450 59 M CA 1.418 56.670 55.300 -0.079 0.000 0.553 59 M CB -1.998 30.560 32.600 -0.069 0.000 2.046 59 M HN 1.191 nan 8.290 nan 0.000 0.797 60 L N 0.060 121.227 121.223 -0.092 0.000 2.476 60 L HA 0.822 5.193 4.340 0.052 0.000 0.269 60 L C -0.479 176.353 176.870 -0.063 0.000 0.965 60 L CA -0.734 54.055 54.840 -0.084 0.000 0.845 60 L CB 1.751 43.742 42.059 -0.114 0.000 1.259 60 L HN 0.085 nan 8.230 nan 0.000 0.403 61 V N 1.293 121.180 119.914 -0.045 0.000 2.680 61 V HA 0.839 4.990 4.120 0.052 0.000 0.309 61 V C -0.184 175.889 176.094 -0.034 0.000 1.052 61 V CA 0.084 62.360 62.300 -0.040 0.000 0.908 61 V CB 1.793 33.596 31.823 -0.033 0.000 1.001 61 V HN 0.824 nan 8.190 nan 0.000 0.431 62 T N 1.752 116.282 114.554 -0.039 0.000 3.141 62 T HA 0.625 5.006 4.350 0.052 0.000 0.377 62 T C -2.796 171.884 174.700 -0.035 0.000 1.258 62 T CA -1.282 60.795 62.100 -0.038 0.000 1.263 62 T CB 0.633 69.469 68.868 -0.054 0.000 1.066 62 T HN 0.712 nan 8.240 nan 0.000 0.546 63 P HA 0.349 nan 4.420 nan 0.000 0.292 63 P C 0.300 177.576 177.300 -0.041 0.000 1.287 63 P CA -0.238 62.855 63.100 -0.011 0.000 0.800 63 P CB 0.905 32.615 31.700 0.017 0.000 0.945 64 T N 1.546 116.076 114.554 -0.041 0.000 2.884 64 T HA 0.554 4.935 4.350 0.052 0.000 0.298 64 T C 0.483 175.049 174.700 -0.224 0.000 0.998 64 T CA -0.599 61.443 62.100 -0.097 0.000 1.124 64 T CB 0.032 68.867 68.868 -0.056 0.000 0.931 64 T HN 0.409 nan 8.240 nan 0.000 0.531 65 I N -0.722 119.585 120.570 -0.439 0.000 3.023 65 I HA 0.870 5.071 4.170 0.052 0.000 0.312 65 I C -0.729 174.973 176.117 -0.692 0.000 1.056 65 I CA -1.317 59.325 61.300 -1.097 0.000 1.033 65 I CB 2.397 39.689 38.000 -1.181 0.000 1.233 65 I HN 0.844 nan 8.210 nan 0.000 0.462 66 E N 3.419 123.166 120.200 -0.755 0.000 2.304 66 E HA 0.543 4.925 4.350 0.052 0.000 0.277 66 E C -1.894 174.646 176.600 -0.101 0.000 0.898 66 E CA -0.693 55.563 56.400 -0.241 0.000 0.764 66 E CB 2.405 32.072 29.700 -0.054 0.000 1.216 66 E HN 0.726 nan 8.360 nan 0.000 0.419 67 I N 5.394 125.916 120.570 -0.079 0.000 2.428 67 I HA 0.318 4.519 4.170 0.052 0.000 0.279 67 I C -2.246 173.863 176.117 -0.014 0.000 1.040 67 I CA -2.389 58.893 61.300 -0.030 0.000 1.171 67 I CB 1.364 39.318 38.000 -0.076 0.000 1.312 67 I HN 0.323 nan 8.210 nan 0.000 0.470 68 P HA -0.047 nan 4.420 nan 0.000 0.261 68 P C 0.731 178.062 177.300 0.051 0.000 1.183 68 P CA 0.184 63.311 63.100 0.045 0.000 0.761 68 P CB 0.909 32.648 31.700 0.065 0.000 0.785 69 A N 4.874 127.731 122.820 0.061 0.000 2.225 69 A HA -0.177 4.174 4.320 0.052 0.000 0.215 69 A C 1.725 179.425 177.584 0.194 0.000 1.164 69 A CA 1.219 53.337 52.037 0.135 0.000 0.710 69 A CB -0.673 18.424 19.000 0.162 0.000 0.780 69 A HN 0.458 nan 8.150 nan 0.000 0.473 70 K N -0.055 120.425 120.400 0.134 0.000 2.029 70 K HA -0.032 4.319 4.320 0.052 0.000 0.205 70 K C 1.082 177.754 176.600 0.120 0.000 1.042 70 K CA 0.891 57.255 56.287 0.129 0.000 0.949 70 K CB -0.260 32.297 32.500 0.095 0.000 0.740 70 K HN 0.412 nan 8.250 nan 0.000 0.442 71 E N 1.428 121.686 120.200 0.097 0.000 2.510 71 E HA -0.077 4.304 4.350 0.052 0.000 0.202 71 E C 0.308 176.963 176.600 0.091 0.000 1.072 71 E CA 0.373 56.823 56.400 0.084 0.000 0.883 71 E CB -0.134 29.609 29.700 0.072 0.000 0.818 71 E HN -0.006 nan 8.360 nan 0.000 0.548 72 V N 0.218 120.203 119.914 0.118 0.000 2.445 72 V HA 0.446 4.598 4.120 0.052 0.000 0.283 72 V C -0.873 175.317 176.094 0.160 0.000 1.014 72 V CA 0.195 62.571 62.300 0.127 0.000 0.852 72 V CB 1.027 32.916 31.823 0.110 0.000 1.021 72 V HN 0.232 nan 8.190 nan 0.000 0.435 80 Q N 1.143 120.807 119.800 -0.227 0.000 2.345 80 Q HA 0.473 4.844 4.340 0.052 0.000 0.275 80 Q C -1.316 174.457 176.000 -0.378 0.000 1.063 80 Q CA -0.430 55.299 55.803 -0.125 0.000 0.819 80 Q CB 2.615 31.381 28.738 0.046 0.000 1.356 80 Q HN 0.586 nan 8.270 nan 0.000 0.418 81 Y N -0.534 119.805 120.300 0.064 0.000 2.630 81 Y HA 0.713 5.294 4.550 0.052 0.000 0.337 81 Y C 0.102 176.029 175.900 0.046 0.000 1.051 81 Y CA -0.940 57.154 58.100 -0.009 0.000 1.121 81 Y CB 1.959 40.345 38.460 -0.124 0.000 1.299 81 Y HN 0.390 nan 8.280 nan 0.000 0.498 82 V N -1.000 119.012 119.914 0.163 0.000 3.049 82 V HA 0.807 4.958 4.120 0.052 0.000 0.309 82 V C -1.721 174.438 176.094 0.107 0.000 1.148 82 V CA -0.951 61.439 62.300 0.149 0.000 0.990 82 V CB 1.394 33.257 31.823 0.067 0.000 1.039 82 V HN 0.614 nan 8.190 nan 0.000 0.430 83 V N 4.003 124.026 119.914 0.182 0.000 2.417 83 V HA 0.722 4.873 4.120 0.052 0.000 0.291 83 V C -0.476 175.716 176.094 0.164 0.000 1.024 83 V CA -0.261 62.133 62.300 0.156 0.000 0.861 83 V CB 1.783 33.759 31.823 0.256 0.000 0.985 83 V HN 0.933 nan 8.190 nan 0.000 0.436 84 V N 7.922 127.900 119.914 0.107 0.000 2.333 84 V HA 0.454 4.605 4.120 0.052 0.000 0.274 84 V C 0.129 176.310 176.094 0.145 0.000 1.028 84 V CA -0.382 61.988 62.300 0.116 0.000 0.851 84 V CB 1.106 32.960 31.823 0.051 0.000 1.000 84 V HN 0.925 nan 8.190 nan 0.000 0.456 85 Q N 3.330 123.272 119.800 0.235 0.000 2.245 85 Q HA 0.694 5.065 4.340 0.052 0.000 0.256 85 Q C -1.232 174.918 176.000 0.249 0.000 0.942 85 Q CA -0.684 55.272 55.803 0.255 0.000 0.896 85 Q CB 2.937 31.879 28.738 0.339 0.000 1.272 85 Q HN 0.533 nan 8.270 nan 0.000 0.442 86 V N 2.241 122.253 119.914 0.164 0.000 2.462 86 V HA 0.324 4.475 4.120 0.052 0.000 0.288 86 V C -0.217 175.926 176.094 0.082 0.000 1.020 86 V CA -0.554 61.806 62.300 0.101 0.000 0.857 86 V CB 1.595 33.441 31.823 0.039 0.000 1.013 86 V HN 0.950 nan 8.190 nan 0.000 0.431 87 T N 1.120 115.744 114.554 0.118 0.000 2.942 87 T HA 1.010 5.391 4.350 0.052 0.000 0.289 87 T C 0.061 174.769 174.700 0.013 0.000 1.044 87 T CA -0.326 61.822 62.100 0.080 0.000 1.023 87 T CB 2.432 71.399 68.868 0.166 0.000 1.123 87 T HN 1.347 nan 8.240 nan 0.000 0.512 88 G N 0.224 109.009 108.800 -0.024 0.000 2.320 88 G HA2 0.478 4.469 3.960 0.052 0.000 0.297 88 G HA3 0.478 4.469 3.960 0.052 0.000 0.297 88 G C -3.402 171.453 174.900 -0.075 0.000 1.344 88 G CA -1.099 43.969 45.100 -0.052 0.000 0.851 88 G HN 0.674 nan 8.290 nan 0.000 0.567 89 P HA 0.303 nan 4.420 nan 0.000 0.259 89 P C -0.017 177.223 177.300 -0.100 0.000 1.211 89 P CA 0.792 63.858 63.100 -0.058 0.000 0.810 89 P CB 0.332 32.011 31.700 -0.035 0.000 0.815 90 Q N -0.602 119.148 119.800 -0.084 0.000 2.493 90 Q HA -0.108 4.263 4.340 0.052 0.000 0.260 90 Q C -0.787 175.068 176.000 -0.241 0.000 0.873 90 Q CA 0.307 56.058 55.803 -0.087 0.000 1.150 90 Q CB -1.803 26.932 28.738 -0.005 0.000 1.393 90 Q HN 0.272 nan 8.270 nan 0.000 0.607 91 V N 0.857 120.623 119.914 -0.247 0.000 2.488 91 V HA 0.484 4.635 4.120 0.052 0.000 0.293 91 V C -0.229 175.797 176.094 -0.114 0.000 1.027 91 V CA -0.446 61.673 62.300 -0.301 0.000 0.862 91 V CB 1.902 33.463 31.823 -0.437 0.000 1.008 91 V HN 0.124 nan 8.190 nan 0.000 0.428 92 R N 4.981 125.448 120.500 -0.054 0.000 2.473 92 R HA 0.740 5.111 4.340 0.052 0.000 0.303 92 R C -1.628 174.680 176.300 0.014 0.000 1.002 92 R CA -0.521 55.576 56.100 -0.005 0.000 0.884 92 R CB 1.753 32.055 30.300 0.003 0.000 1.173 92 R HN 0.606 nan 8.270 nan 0.000 0.464 93 L N 2.247 123.486 121.223 0.026 0.000 2.386 93 L HA 0.560 4.931 4.340 0.052 0.000 0.271 93 L C -0.498 176.397 176.870 0.042 0.000 0.993 93 L CA -0.675 54.184 54.840 0.032 0.000 0.819 93 L CB 2.378 44.456 42.059 0.032 0.000 1.294 93 L HN 0.555 nan 8.230 nan 0.000 0.414 94 E N 2.863 123.080 120.200 0.029 0.000 2.308 94 E HA 0.567 4.948 4.350 0.052 0.000 0.275 94 E C -1.611 174.992 176.600 0.005 0.000 0.890 94 E CA -0.852 55.569 56.400 0.034 0.000 0.754 94 E CB 2.487 32.210 29.700 0.039 0.000 1.207 94 E HN 0.334 nan 8.360 nan 0.000 0.426 95 K N 2.846 123.245 120.400 -0.001 0.000 2.553 95 K HA 0.322 4.673 4.320 0.052 0.000 0.250 95 K C -1.833 174.727 176.600 -0.067 0.000 0.953 95 K CA -0.618 55.644 56.287 -0.041 0.000 0.800 95 K CB 2.008 34.484 32.500 -0.041 0.000 1.243 95 K HN 0.298 nan 8.250 nan 0.000 0.435 96 V N 4.314 124.140 119.914 -0.147 0.000 2.530 96 V HA 0.468 4.619 4.120 0.052 0.000 0.282 96 V C -0.228 175.768 176.094 -0.163 0.000 1.048 96 V CA -0.617 61.527 62.300 -0.260 0.000 0.997 96 V CB 1.284 32.756 31.823 -0.586 0.000 0.987 96 V HN 0.486 nan 8.190 nan 0.000 0.477 97 V N 5.368 125.235 119.914 -0.079 0.000 2.735 97 V HA 0.423 4.574 4.120 0.052 0.000 0.310 97 V C -0.364 175.773 176.094 0.072 0.000 1.061 97 V CA -0.866 61.423 62.300 -0.018 0.000 0.913 97 V CB 2.023 33.813 31.823 -0.055 0.000 1.005 97 V HN 0.687 nan 8.190 nan 0.000 0.428 98 L N 4.240 125.478 121.223 0.025 0.000 2.416 98 L HA 0.464 4.836 4.340 0.052 0.000 0.272 98 L C -0.486 176.247 176.870 -0.227 0.000 1.161 98 L CA 0.327 55.092 54.840 -0.125 0.000 0.845 98 L CB 0.851 42.828 42.059 -0.137 0.000 1.119 98 L HN 0.619 nan 8.230 nan 0.000 0.464 99 L N 4.314 125.363 121.223 -0.291 0.000 2.360 99 L HA 0.674 5.045 4.340 0.052 0.000 0.271 99 L C -0.297 176.390 176.870 -0.305 0.000 1.057 99 L CA 0.352 55.010 54.840 -0.303 0.000 0.803 99 L CB 1.725 43.589 42.059 -0.325 0.000 1.207 99 L HN 0.779 nan 8.230 nan 0.000 0.445 100 S N 2.252 117.760 115.700 -0.319 0.000 2.571 100 S HA 0.410 4.911 4.470 0.052 0.000 0.284 100 S C -0.176 174.275 174.600 -0.249 0.000 1.128 100 S CA -0.451 57.637 58.200 -0.187 0.000 0.970 100 S CB 0.613 63.775 63.200 -0.064 0.000 1.039 100 S HN 0.510 nan 8.310 nan 0.000 0.485 101 Y N 2.127 122.393 120.300 -0.056 0.000 2.490 101 Y HA 0.268 4.849 4.550 0.051 0.000 0.281 101 Y C 1.609 177.405 175.900 -0.174 0.000 1.174 101 Y CA 0.102 58.157 58.100 -0.075 0.000 1.295 101 Y CB 0.299 38.767 38.460 0.014 0.000 1.062 101 Y HN 0.577 nan 8.280 nan 0.000 0.522 102 Q N 0.644 120.414 119.800 -0.050 0.000 2.641 102 Q HA 0.039 4.411 4.340 0.052 0.000 0.225 102 Q C 1.103 176.874 176.000 -0.383 0.000 1.309 102 Q CA -0.098 55.600 55.803 -0.175 0.000 0.935 102 Q CB 0.581 29.258 28.738 -0.102 0.000 1.557 102 Q HN 0.427 nan 8.270 nan 0.000 0.563 103 S N 0.538 115.801 115.700 -0.728 0.000 2.374 103 S HA -0.154 4.347 4.470 0.052 0.000 0.227 103 S C 1.028 175.411 174.600 -0.362 0.000 1.037 103 S CA 1.430 59.280 58.200 -0.584 0.000 1.024 103 S CB 0.057 62.783 63.200 -0.789 0.000 0.861 103 S HN 0.743 nan 8.310 nan 0.000 0.456 104 S N -0.994 114.517 115.700 -0.316 0.000 2.752 104 S HA 0.662 5.163 4.470 0.052 0.000 0.284 104 S C -1.306 173.205 174.600 -0.147 0.000 1.189 104 S CA -1.104 57.017 58.200 -0.131 0.000 0.835 104 S CB 0.409 63.653 63.200 0.072 0.000 1.192 104 S HN 0.050 nan 8.310 nan 0.000 0.506 105 F N 1.185 121.181 119.950 0.077 0.000 2.411 105 F HA 0.553 5.112 4.527 0.053 0.000 0.350 105 F C 0.105 175.771 175.800 -0.223 0.000 1.114 105 F CA -0.604 57.343 58.000 -0.089 0.000 1.135 105 F CB 0.823 39.792 39.000 -0.051 0.000 1.120 105 F HN 0.335 nan 8.300 nan 0.000 0.495 106 L N 4.048 125.112 121.223 -0.265 0.000 2.322 106 L HA 0.572 4.944 4.340 0.052 0.000 0.279 106 L C -0.972 175.356 176.870 -0.902 0.000 1.036 106 L CA -0.667 53.979 54.840 -0.323 0.000 0.807 106 L CB 1.313 43.259 42.059 -0.188 0.000 1.226 106 L HN 0.452 nan 8.230 nan 0.000 0.433 107 F N 2.290 122.062 119.950 -0.296 0.000 2.565 107 F HA 0.554 5.111 4.527 0.051 0.000 0.313 107 F C -0.099 175.520 175.800 -0.302 0.000 1.091 107 F CA -0.540 57.047 58.000 -0.688 0.000 0.915 107 F CB 1.775 40.508 39.000 -0.445 0.000 1.208 107 F HN 0.139 nan 8.300 nan 0.000 0.453 108 I N 2.348 122.831 120.570 -0.146 0.000 2.377 108 I HA 0.379 4.580 4.170 0.052 0.000 0.293 108 I C -0.633 175.607 176.117 0.205 0.000 0.987 108 I CA -0.683 60.686 61.300 0.116 0.000 1.185 108 I CB 1.885 39.972 38.000 0.145 0.000 1.341 108 I HN 0.573 nan 8.210 nan 0.000 0.455 109 Q N 5.108 125.044 119.800 0.226 0.000 2.337 109 Q HA 0.542 4.913 4.340 0.052 0.000 0.266 109 Q C -1.056 175.061 176.000 0.195 0.000 1.023 109 Q CA -0.620 55.318 55.803 0.224 0.000 0.829 109 Q CB 2.146 31.066 28.738 0.305 0.000 1.306 109 Q HN 0.797 nan 8.270 nan 0.000 0.449 110 T N -0.745 113.929 114.554 0.200 0.000 2.932 110 T HA 0.217 4.598 4.350 0.052 0.000 0.289 110 T C 0.758 175.572 174.700 0.189 0.000 1.039 110 T CA -0.477 61.750 62.100 0.212 0.000 1.024 110 T CB 1.230 70.245 68.868 0.244 0.000 1.090 110 T HN 0.730 nan 8.240 nan 0.000 0.496 111 D N 0.710 121.226 120.400 0.194 0.000 2.219 111 D HA -0.051 4.620 4.640 0.052 0.000 0.205 111 D C 0.294 176.639 176.300 0.076 0.000 0.970 111 D CA 0.781 54.861 54.000 0.133 0.000 0.851 111 D CB 0.275 41.148 40.800 0.122 0.000 0.943 111 D HN 0.629 nan 8.370 nan 0.000 0.488 112 K N -1.974 118.439 120.400 0.022 0.000 2.533 112 K HA 0.517 4.868 4.320 0.052 0.000 0.272 112 K C 0.425 176.968 176.600 -0.096 0.000 0.985 112 K CA -0.527 55.667 56.287 -0.156 0.000 0.876 112 K CB 1.970 34.187 32.500 -0.471 0.000 1.452 112 K HN -0.098 nan 8.250 nan 0.000 0.439 113 G N 0.318 109.102 108.800 -0.026 0.000 2.887 113 G HA2 0.178 4.170 3.960 0.052 0.000 0.211 113 G HA3 0.178 4.170 3.960 0.052 0.000 0.211 113 G C 0.031 175.069 174.900 0.230 0.000 1.152 113 G CA 0.330 45.551 45.100 0.200 0.000 0.769 113 G HN 0.467 nan 8.290 nan 0.000 0.541 114 I N -0.582 119.961 120.570 -0.044 0.000 2.569 114 I HA 0.641 4.842 4.170 0.052 0.000 0.290 114 I C -1.763 174.235 176.117 -0.198 0.000 1.088 114 I CA -1.281 60.041 61.300 0.038 0.000 1.047 114 I CB 1.936 39.954 38.000 0.029 0.000 1.237 114 I HN -0.022 nan 8.210 nan 0.000 0.421 115 Y N 3.616 124.003 120.300 0.146 0.000 2.570 115 Y HA 0.597 5.178 4.550 0.052 0.000 0.345 115 Y C 0.302 176.253 175.900 0.085 0.000 1.014 115 Y CA -0.629 57.514 58.100 0.072 0.000 1.063 115 Y CB 2.313 40.764 38.460 -0.015 0.000 1.272 115 Y HN 0.531 nan 8.280 nan 0.000 0.477 116 T N -0.681 114.006 114.554 0.221 0.000 2.929 116 T HA 0.510 4.891 4.350 0.052 0.000 0.284 116 T C -2.906 171.861 174.700 0.112 0.000 1.014 116 T CA -2.708 59.484 62.100 0.154 0.000 1.051 116 T CB 1.463 70.400 68.868 0.114 0.000 1.028 116 T HN 0.165 nan 8.240 nan 0.000 0.485 117 P HA 0.282 nan 4.420 nan 0.000 0.262 117 P C 1.031 178.343 177.300 0.020 0.000 1.182 117 P CA 1.106 64.237 63.100 0.050 0.000 0.761 117 P CB 0.083 31.822 31.700 0.066 0.000 0.795 118 G N 1.353 110.138 108.800 -0.024 0.000 2.131 118 G HA2 -0.141 3.850 3.960 0.052 0.000 0.223 118 G HA3 -0.141 3.850 3.960 0.052 0.000 0.223 118 G C 0.061 174.931 174.900 -0.049 0.000 0.990 118 G CA 0.116 45.191 45.100 -0.040 0.000 0.671 118 G HN 0.810 nan 8.290 nan 0.000 0.521 119 S N -0.401 115.263 115.700 -0.060 0.000 2.599 119 S HA 0.880 5.382 4.470 0.052 0.000 0.294 119 S C -2.873 171.643 174.600 -0.141 0.000 1.094 119 S CA -1.605 56.567 58.200 -0.046 0.000 0.931 119 S CB 3.398 66.630 63.200 0.054 0.000 1.093 119 S HN 0.221 nan 8.310 nan 0.000 0.488 120 P HA 0.235 nan 4.420 nan 0.000 0.276 120 P C -0.842 176.305 177.300 -0.255 0.000 1.230 120 P CA -0.384 62.612 63.100 -0.173 0.000 0.776 120 P CB 0.798 32.450 31.700 -0.079 0.000 0.888 121 V N 5.401 125.062 119.914 -0.421 0.000 2.288 121 V HA 0.155 4.306 4.120 0.052 0.000 0.266 121 V C 0.772 176.815 176.094 -0.086 0.000 1.048 121 V CA -0.448 61.497 62.300 -0.591 0.000 0.842 121 V CB 0.023 31.281 31.823 -0.941 0.000 1.064 121 V HN 0.389 nan 8.190 nan 0.000 0.472 122 L N 5.959 127.200 121.223 0.030 0.000 2.439 122 L HA 0.517 4.888 4.340 0.052 0.000 0.269 122 L C -0.195 176.781 176.870 0.177 0.000 1.179 122 L CA -0.161 54.726 54.840 0.078 0.000 0.828 122 L CB 0.315 42.391 42.059 0.028 0.000 1.106 122 L HN 0.748 nan 8.230 nan 0.000 0.467 123 Y N 0.403 120.672 120.300 -0.051 0.000 2.656 123 Y HA 0.758 5.338 4.550 0.051 0.000 0.334 123 Y C -1.180 174.471 175.900 -0.415 0.000 1.179 123 Y CA -1.487 56.531 58.100 -0.135 0.000 1.050 123 Y CB 1.482 39.893 38.460 -0.081 0.000 1.308 123 Y HN 0.400 nan 8.280 nan 0.000 0.456 124 R N 1.463 121.680 120.500 -0.471 0.000 2.744 124 R HA 0.774 5.145 4.340 0.052 0.000 0.279 124 R C -1.809 174.018 176.300 -0.789 0.000 0.977 124 R CA -1.267 54.188 56.100 -1.076 0.000 0.906 124 R CB 2.889 32.797 30.300 -0.654 0.000 1.197 124 R HN 0.587 nan 8.270 nan 0.000 0.463 125 V N 2.946 122.229 119.914 -1.051 0.000 2.513 125 V HA 0.525 4.676 4.120 0.052 0.000 0.299 125 V C -0.732 175.218 176.094 -0.240 0.000 1.035 125 V CA -0.643 61.481 62.300 -0.293 0.000 0.889 125 V CB 1.206 33.023 31.823 -0.010 0.000 0.988 125 V HN 0.512 nan 8.190 nan 0.000 0.440 126 F N 1.684 121.674 119.950 0.067 0.000 2.492 126 F HA 0.674 5.231 4.527 0.051 0.000 0.327 126 F C 0.564 176.465 175.800 0.168 0.000 1.079 126 F CA -0.278 57.804 58.000 0.138 0.000 0.967 126 F CB 2.187 41.252 39.000 0.109 0.000 1.169 126 F HN 0.456 nan 8.300 nan 0.000 0.472 127 S N 1.699 117.631 115.700 0.387 0.000 2.568 127 S HA 0.435 4.936 4.470 0.052 0.000 0.302 127 S C 0.642 175.438 174.600 0.326 0.000 1.082 127 S CA -0.709 57.667 58.200 0.294 0.000 1.009 127 S CB 1.193 64.488 63.200 0.158 0.000 1.069 127 S HN 0.648 nan 8.310 nan 0.000 0.500 128 M N 2.248 122.033 119.600 0.308 0.000 2.558 128 M HA 0.169 4.680 4.480 0.052 0.000 0.255 128 M C -0.340 176.108 176.300 0.246 0.000 1.113 128 M CA 0.846 56.320 55.300 0.290 0.000 1.097 128 M CB -1.111 31.704 32.600 0.358 0.000 1.426 128 M HN 0.745 nan 8.290 nan 0.000 0.488 129 D N -2.092 118.429 120.400 0.202 0.000 2.653 129 D HA 0.422 5.093 4.640 0.052 0.000 0.258 129 D C -1.006 175.322 176.300 0.047 0.000 1.252 129 D CA -0.494 53.618 54.000 0.187 0.000 0.777 129 D CB 1.088 41.986 40.800 0.165 0.000 1.339 129 D HN 0.037 nan 8.370 nan 0.000 0.422 138 T N 2.226 116.847 114.554 0.112 0.000 2.771 138 T HA 0.567 4.948 4.350 0.052 0.000 0.281 138 T C -0.535 174.182 174.700 0.029 0.000 0.982 138 T CA -0.294 61.846 62.100 0.067 0.000 0.978 138 T CB 2.071 70.970 68.868 0.050 0.000 0.930 138 T HN -0.206 nan 8.240 nan 0.000 0.447 139 V N 4.902 124.799 119.914 -0.028 0.000 2.667 139 V HA 0.541 4.692 4.120 0.052 0.000 0.308 139 V C -0.409 175.664 176.094 -0.035 0.000 1.048 139 V CA -0.943 61.279 62.300 -0.131 0.000 0.928 139 V CB 1.889 33.602 31.823 -0.183 0.000 1.004 139 V HN 0.699 nan 8.190 nan 0.000 0.444 140 I N 3.933 124.469 120.570 -0.056 0.000 2.377 140 I HA 0.453 4.655 4.170 0.052 0.000 0.293 140 I C -0.382 175.735 176.117 -0.001 0.000 0.987 140 I CA -0.452 60.844 61.300 -0.007 0.000 1.185 140 I CB 1.739 39.722 38.000 -0.028 0.000 1.341 140 I HN 0.215 nan 8.210 nan 0.000 0.455 141 V N 6.797 126.742 119.914 0.053 0.000 2.376 141 V HA 0.364 4.516 4.120 0.052 0.000 0.287 141 V C -0.097 175.994 176.094 -0.005 0.000 1.015 141 V CA -0.678 61.629 62.300 0.012 0.000 0.834 141 V CB 1.793 33.690 31.823 0.124 0.000 1.001 141 V HN 0.678 nan 8.190 nan 0.000 0.428 142 E N 3.830 123.962 120.200 -0.114 0.000 2.195 142 E HA 0.587 4.969 4.350 0.052 0.000 0.271 142 E C -1.531 174.940 176.600 -0.216 0.000 0.923 142 E CA -0.612 55.743 56.400 -0.075 0.000 0.790 142 E CB 2.540 32.200 29.700 -0.066 0.000 1.155 142 E HN 0.480 nan 8.360 nan 0.000 0.402 143 F N 1.702 121.579 119.950 -0.122 0.000 2.427 143 F HA 0.277 4.835 4.527 0.052 0.000 0.346 143 F C 0.353 176.088 175.800 -0.108 0.000 1.120 143 F CA -0.413 57.511 58.000 -0.127 0.000 1.033 143 F CB 1.550 40.371 39.000 -0.298 0.000 1.126 143 F HN 0.216 nan 8.300 nan 0.000 0.462 144 Q N 1.401 121.214 119.800 0.022 0.000 2.342 144 Q HA 0.434 4.806 4.340 0.052 0.000 0.267 144 Q C -0.223 175.518 176.000 -0.431 0.000 1.038 144 Q CA -1.034 54.674 55.803 -0.157 0.000 0.832 144 Q CB 2.446 31.074 28.738 -0.183 0.000 1.323 144 Q HN 0.747 nan 8.270 nan 0.000 0.448 145 T N -1.913 112.202 114.554 -0.731 0.000 2.847 145 T HA 0.258 4.639 4.350 0.052 0.000 0.279 145 T C -1.970 172.223 174.700 -0.845 0.000 0.984 145 T CA -1.712 59.560 62.100 -1.379 0.000 0.988 145 T CB 0.696 68.959 68.868 -1.008 0.000 1.040 145 T HN 0.249 nan 8.240 nan 0.000 0.528 146 P HA -0.034 nan 4.420 nan 0.000 0.219 146 P C 0.769 177.908 177.300 -0.269 0.000 1.146 146 P CA 0.946 63.797 63.100 -0.414 0.000 0.808 146 P CB -0.011 31.520 31.700 -0.283 0.000 0.779 147 E N -1.843 118.195 120.200 -0.271 0.000 2.489 147 E HA 0.253 4.634 4.350 0.052 0.000 0.193 147 E C 1.373 177.873 176.600 -0.166 0.000 1.057 147 E CA 0.623 56.918 56.400 -0.175 0.000 0.866 147 E CB -0.697 28.918 29.700 -0.141 0.000 0.916 147 E HN 0.140 nan 8.360 nan 0.000 0.500 148 G N 0.476 109.146 108.800 -0.216 0.000 2.131 148 G HA2 -0.211 3.781 3.960 0.052 0.000 0.223 148 G HA3 -0.211 3.781 3.960 0.052 0.000 0.223 148 G C -0.057 174.748 174.900 -0.159 0.000 0.990 148 G CA -0.325 44.671 45.100 -0.175 0.000 0.671 148 G HN 0.117 nan 8.290 nan 0.000 0.521 149 I N 0.791 121.248 120.570 -0.188 0.000 2.474 149 I HA 0.393 4.594 4.170 0.052 0.000 0.287 149 I C 0.695 176.736 176.117 -0.127 0.000 1.048 149 I CA -1.634 59.584 61.300 -0.137 0.000 1.383 149 I CB 1.160 39.087 38.000 -0.122 0.000 1.412 149 I HN 0.132 nan 8.210 nan 0.000 0.531 150 L N 8.437 129.616 121.223 -0.074 0.000 2.325 150 L HA 0.201 4.573 4.340 0.052 0.000 0.284 150 L C 0.705 177.570 176.870 -0.009 0.000 1.089 150 L CA 0.338 55.152 54.840 -0.043 0.000 0.836 150 L CB 0.641 42.681 42.059 -0.031 0.000 1.184 150 L HN 0.495 nan 8.230 nan 0.000 0.444 151 V N 1.048 120.972 119.914 0.017 0.000 3.477 151 V HA 0.487 4.638 4.120 0.052 0.000 0.297 151 V C 0.464 176.613 176.094 0.092 0.000 1.433 151 V CA 0.442 62.782 62.300 0.066 0.000 1.052 151 V CB -0.111 31.784 31.823 0.121 0.000 0.895 151 V HN 0.735 nan 8.190 nan 0.000 0.438 152 S N -0.310 115.439 115.700 0.083 0.000 2.543 152 S HA 0.678 5.179 4.470 0.052 0.000 0.273 152 S C -1.081 173.598 174.600 0.131 0.000 1.152 152 S CA 0.280 58.555 58.200 0.124 0.000 0.910 152 S CB 1.997 65.282 63.200 0.141 0.000 1.105 152 S HN 0.706 nan 8.310 nan 0.000 0.465 153 S N 3.622 119.388 115.700 0.110 0.000 2.609 153 S HA 0.545 5.046 4.470 0.052 0.000 0.250 153 S C -1.831 172.820 174.600 0.085 0.000 1.112 153 S CA -0.676 57.575 58.200 0.085 0.000 1.102 153 S CB 0.082 63.306 63.200 0.041 0.000 1.124 153 S HN 0.693 nan 8.310 nan 0.000 0.460 154 N N 1.804 120.582 118.700 0.130 0.000 2.319 154 N HA 0.458 5.229 4.740 0.052 0.000 0.305 154 N C -0.925 174.664 175.510 0.132 0.000 1.103 154 N CA -0.574 52.555 53.050 0.131 0.000 0.815 154 N CB 1.895 40.509 38.487 0.213 0.000 1.288 154 N HN 0.419 nan 8.380 nan 0.000 0.493 155 S N 0.461 116.222 115.700 0.101 0.000 2.499 155 S HA 0.411 4.913 4.470 0.052 0.000 0.275 155 S C 0.045 174.735 174.600 0.151 0.000 1.257 155 S CA -0.537 57.719 58.200 0.093 0.000 1.050 155 S CB 0.417 63.651 63.200 0.055 0.000 0.937 155 S HN 0.223 nan 8.310 nan 0.000 0.490 156 V N 3.130 123.132 119.914 0.146 0.000 2.864 156 V HA 0.462 4.613 4.120 0.052 0.000 0.314 156 V C -0.494 175.638 176.094 0.064 0.000 1.073 156 V CA -0.882 61.520 62.300 0.170 0.000 0.956 156 V CB 2.341 34.340 31.823 0.293 0.000 1.023 156 V HN 0.698 nan 8.190 nan 0.000 0.435 157 D N 1.829 122.209 120.400 -0.033 0.000 2.278 157 D HA 0.421 5.092 4.640 0.052 0.000 0.245 157 D C 0.225 176.361 176.300 -0.273 0.000 1.052 157 D CA -0.454 53.495 54.000 -0.084 0.000 0.834 157 D CB 1.978 42.737 40.800 -0.069 0.000 1.194 157 D HN 0.321 nan 8.370 nan 0.000 0.481 158 L N 3.485 124.641 121.223 -0.112 0.000 2.869 158 L HA 0.073 4.444 4.340 0.052 0.000 0.259 158 L C 1.309 178.046 176.870 -0.221 0.000 1.162 158 L CA 0.425 55.229 54.840 -0.061 0.000 0.975 158 L CB -0.823 41.345 42.059 0.181 0.000 1.217 158 L HN 0.244 nan 8.230 nan 0.000 0.418 159 N N -0.975 117.442 118.700 -0.472 0.000 2.594 159 N HA 0.134 4.905 4.740 0.052 0.000 0.237 159 N C -0.103 175.078 175.510 -0.548 0.000 1.057 159 N CA 0.148 52.986 53.050 -0.352 0.000 0.883 159 N CB 0.499 38.888 38.487 -0.163 0.000 1.538 159 N HN 0.189 nan 8.380 nan 0.000 0.451 160 F N 1.335 120.801 119.950 -0.808 0.000 2.426 160 F HA 0.495 5.052 4.527 0.051 0.000 0.348 160 F C -1.118 174.088 175.800 -0.989 0.000 1.124 160 F CA -0.838 56.725 58.000 -0.728 0.000 1.008 160 F CB 0.569 39.270 39.000 -0.497 0.000 1.139 160 F HN -0.244 nan 8.300 nan 0.000 0.452 161 F N 3.608 123.176 119.950 -0.637 0.000 2.561 161 F HA 0.398 4.956 4.527 0.052 0.000 0.321 161 F C -1.232 174.203 175.800 -0.608 0.000 1.065 161 F CA -1.043 56.636 58.000 -0.535 0.000 0.934 161 F CB 1.215 39.715 39.000 -0.834 0.000 1.215 161 F HN 0.346 nan 8.300 nan 0.000 0.471 162 W N 3.460 124.874 121.300 0.190 0.000 2.288 162 W HA 0.481 5.171 4.660 0.050 0.000 0.325 162 W C -2.367 174.335 176.519 0.306 0.000 1.019 162 W CA -1.880 55.599 57.345 0.224 0.000 1.403 162 W CB 0.312 29.939 29.460 0.280 0.000 1.226 162 W HN 0.147 nan 8.180 nan 0.000 0.391 163 P HA -0.123 nan 4.420 nan 0.000 0.267 163 P C -0.748 176.658 177.300 0.178 0.000 1.205 163 P CA 0.010 63.255 63.100 0.242 0.000 0.765 163 P CB 0.353 32.087 31.700 0.056 0.000 0.828 164 Y N 3.493 123.705 120.300 -0.146 0.000 2.377 164 Y HA 0.175 4.756 4.550 0.052 0.000 0.330 164 Y C 0.198 175.881 175.900 -0.361 0.000 1.108 164 Y CA -0.177 57.634 58.100 -0.482 0.000 1.308 164 Y CB 0.295 37.946 38.460 -1.349 0.000 1.216 164 Y HN 0.331 nan 8.280 nan 0.000 0.518 165 N N 5.930 124.093 118.700 -0.894 0.000 2.485 165 N HA 0.327 5.098 4.740 0.052 0.000 0.243 165 N C -1.379 173.613 175.510 -0.863 0.000 0.987 165 N CA -0.423 52.225 53.050 -0.670 0.000 0.940 165 N CB 0.648 38.907 38.487 -0.381 0.000 1.122 165 N HN 0.544 nan 8.380 nan 0.000 0.509 166 L N 3.980 124.845 121.223 -0.596 0.000 2.410 166 L HA 0.289 4.661 4.340 0.052 0.000 0.273 166 L C -1.893 174.838 176.870 -0.230 0.000 1.152 166 L CA -1.562 53.037 54.840 -0.401 0.000 0.855 166 L CB 0.195 42.082 42.059 -0.286 0.000 1.129 166 L HN 0.295 nan 8.230 nan 0.000 0.463 167 P HA 0.043 nan 4.420 nan 0.000 0.271 167 P C -0.031 177.262 177.300 -0.012 0.000 1.218 167 P CA -0.340 62.728 63.100 -0.053 0.000 0.780 167 P CB 0.649 32.357 31.700 0.013 0.000 0.901 168 D N 0.752 121.147 120.400 -0.008 0.000 2.271 168 D HA -0.119 4.552 4.640 0.052 0.000 0.207 168 D C 0.520 176.842 176.300 0.036 0.000 0.983 168 D CA 1.438 55.446 54.000 0.012 0.000 0.878 168 D CB 0.080 40.885 40.800 0.008 0.000 0.920 168 D HN 0.130 nan 8.370 nan 0.000 0.479 169 L N 1.059 122.309 121.223 0.045 0.000 2.599 169 L HA 0.316 4.688 4.340 0.052 0.000 0.241 169 L C -0.747 176.182 176.870 0.097 0.000 1.207 169 L CA -0.541 54.337 54.840 0.063 0.000 0.987 169 L CB 1.109 43.197 42.059 0.049 0.000 1.318 169 L HN -0.331 nan 8.230 nan 0.000 0.458 170 V N 1.609 121.601 119.914 0.130 0.000 2.919 170 V HA 0.609 4.760 4.120 0.052 0.000 0.316 170 V C 0.056 176.302 176.094 0.254 0.000 1.077 170 V CA -0.503 61.928 62.300 0.218 0.000 0.977 170 V CB 2.481 34.444 31.823 0.234 0.000 1.039 170 V HN 0.589 nan 8.190 nan 0.000 0.441 171 S N 4.794 120.694 115.700 0.334 0.000 2.498 171 S HA 0.400 4.901 4.470 0.052 0.000 0.281 171 S C -0.335 174.478 174.600 0.355 0.000 1.265 171 S CA -0.386 57.964 58.200 0.249 0.000 1.071 171 S CB -0.672 62.590 63.200 0.104 0.000 0.894 171 S HN 0.553 nan 8.310 nan 0.000 0.491 172 L N 5.337 126.699 121.223 0.231 0.000 2.395 172 L HA 0.720 5.091 4.340 0.052 0.000 0.269 172 L C 1.185 178.168 176.870 0.189 0.000 1.133 172 L CA 0.113 55.094 54.840 0.236 0.000 0.812 172 L CB 0.619 42.772 42.059 0.157 0.000 1.125 172 L HN 0.968 nan 8.230 nan 0.000 0.452 173 G N 1.236 110.167 108.800 0.218 0.000 2.260 173 G HA2 -0.036 3.956 3.960 0.052 0.000 0.250 173 G HA3 -0.036 3.956 3.960 0.052 0.000 0.250 173 G C -1.017 173.998 174.900 0.190 0.000 1.340 173 G CA -0.775 44.408 45.100 0.138 0.000 1.056 173 G HN 0.416 nan 8.290 nan 0.000 0.471 174 T N 1.394 115.992 114.554 0.072 0.000 2.770 174 T HA 0.528 4.910 4.350 0.052 0.000 0.297 174 T C -0.651 174.000 174.700 -0.081 0.000 0.997 174 T CA 0.020 62.141 62.100 0.035 0.000 0.949 174 T CB 0.440 69.312 68.868 0.007 0.000 0.941 174 T HN 0.427 nan 8.240 nan 0.000 0.457 175 W N 2.610 123.604 121.300 -0.512 0.000 2.215 175 W HA 0.532 5.223 4.660 0.051 0.000 0.342 175 W C 0.808 176.960 176.519 -0.612 0.000 1.237 175 W CA -0.955 55.996 57.345 -0.657 0.000 1.283 175 W CB 0.525 29.269 29.460 -1.194 0.000 1.131 175 W HN 0.331 nan 8.180 nan 0.000 0.606 176 R N 1.846 122.208 120.500 -0.231 0.000 2.562 176 R HA 0.580 4.951 4.340 0.052 0.000 0.298 176 R C -0.877 175.248 176.300 -0.291 0.000 0.961 176 R CA -0.914 54.988 56.100 -0.331 0.000 0.881 176 R CB 1.535 31.639 30.300 -0.326 0.000 1.159 176 R HN 0.325 nan 8.270 nan 0.000 0.450 177 I N 2.970 123.310 120.570 -0.384 0.000 2.339 177 I HA 0.325 4.526 4.170 0.052 0.000 0.290 177 I C -0.500 175.354 176.117 -0.439 0.000 0.994 177 I CA -1.000 59.950 61.300 -0.584 0.000 1.191 177 I CB 1.818 39.429 38.000 -0.649 0.000 1.343 177 I HN 0.189 nan 8.210 nan 0.000 0.458 178 V N 5.672 125.351 119.914 -0.392 0.000 2.409 178 V HA 0.624 4.775 4.120 0.052 0.000 0.291 178 V C 0.186 176.170 176.094 -0.183 0.000 1.020 178 V CA -0.517 61.634 62.300 -0.248 0.000 0.848 178 V CB 1.586 33.287 31.823 -0.202 0.000 0.990 178 V HN 0.838 nan 8.190 nan 0.000 0.430 179 A N 5.760 128.519 122.820 -0.101 0.000 2.318 179 A HA 0.916 5.268 4.320 0.052 0.000 0.324 179 A C -0.332 177.214 177.584 -0.064 0.000 1.170 179 A CA -0.658 51.334 52.037 -0.076 0.000 0.810 179 A CB 0.929 19.899 19.000 -0.051 0.000 1.198 179 A HN 0.945 nan 8.150 nan 0.000 0.484 180 K N 1.392 121.740 120.400 -0.087 0.000 2.532 180 K HA 0.599 4.951 4.320 0.052 0.000 0.265 180 K C -1.637 174.903 176.600 -0.100 0.000 0.948 180 K CA -0.785 55.468 56.287 -0.056 0.000 0.842 180 K CB 1.008 33.499 32.500 -0.015 0.000 1.392 180 K HN 0.398 nan 8.250 nan 0.000 0.436 181 Y N 2.114 122.409 120.300 -0.009 0.000 2.397 181 Y HA -0.001 4.580 4.550 0.052 0.000 0.335 181 Y C 1.807 177.677 175.900 -0.051 0.000 1.213 181 Y CA 0.197 58.291 58.100 -0.009 0.000 1.391 181 Y CB 0.772 39.244 38.460 0.020 0.000 1.293 181 Y HN 0.759 nan 8.280 nan 0.000 0.557 182 E N 0.956 121.191 120.200 0.059 0.000 2.063 182 E HA -0.308 4.073 4.350 0.052 0.000 0.221 182 E C 0.890 177.332 176.600 -0.263 0.000 1.052 182 E CA 2.029 58.322 56.400 -0.178 0.000 0.891 182 E CB -0.229 29.267 29.700 -0.340 0.000 0.792 182 E HN 0.693 nan 8.360 nan 0.000 0.482 183 H N -0.649 118.340 119.070 -0.136 0.000 2.538 183 H HA 0.203 4.789 4.556 0.050 0.000 0.286 183 H C 0.097 175.248 175.328 -0.295 0.000 1.035 183 H CA 0.017 55.860 56.048 -0.341 0.000 1.169 183 H CB 0.160 29.484 29.762 -0.730 0.000 1.417 183 H HN -0.085 nan 8.280 nan 0.000 0.567 184 S N 1.985 117.699 115.700 0.023 0.000 2.474 184 S HA 0.141 4.642 4.470 0.052 0.000 0.276 184 S C -1.372 173.267 174.600 0.065 0.000 1.227 184 S CA -1.269 56.998 58.200 0.111 0.000 1.050 184 S CB 1.177 64.490 63.200 0.190 0.000 0.939 184 S HN 0.069 nan 8.310 nan 0.000 0.490 185 P HA 0.035 nan 4.420 nan 0.000 0.221 185 P C -0.322 177.005 177.300 0.045 0.000 1.150 185 P CA 0.702 63.828 63.100 0.044 0.000 0.800 185 P CB 0.148 31.876 31.700 0.047 0.000 0.787 186 E N 0.541 120.781 120.200 0.065 0.000 2.343 186 E HA 0.324 4.706 4.350 0.052 0.000 0.269 186 E C -0.019 176.614 176.600 0.056 0.000 1.047 186 E CA -0.358 56.077 56.400 0.059 0.000 0.874 186 E CB 0.333 30.075 29.700 0.070 0.000 1.033 186 E HN 0.240 nan 8.360 nan 0.000 0.409 187 N N 0.475 119.198 118.700 0.038 0.000 2.823 187 N HA 0.217 4.988 4.740 0.052 0.000 0.251 187 N C -1.942 173.591 175.510 0.037 0.000 1.392 187 N CA -0.847 52.219 53.050 0.027 0.000 0.864 187 N CB 0.617 39.095 38.487 -0.015 0.000 1.481 187 N HN 0.447 nan 8.380 nan 0.000 0.508 188 Y N -0.017 120.226 120.300 -0.094 0.000 2.341 188 Y HA 0.614 5.196 4.550 0.053 0.000 0.337 188 Y C -0.960 174.853 175.900 -0.145 0.000 1.014 188 Y CA -0.237 57.797 58.100 -0.110 0.000 1.111 188 Y CB 1.868 40.236 38.460 -0.155 0.000 1.194 188 Y HN 0.629 nan 8.280 nan 0.000 0.462 189 T N 5.886 120.036 114.554 -0.675 0.000 2.792 189 T HA 0.746 5.127 4.350 0.052 0.000 0.280 189 T C -0.744 173.497 174.700 -0.766 0.000 0.990 189 T CA -0.503 61.238 62.100 -0.597 0.000 0.960 189 T CB 0.863 69.403 68.868 -0.546 0.000 0.939 189 T HN 0.781 nan 8.240 nan 0.000 0.439 190 A N 3.210 125.722 122.820 -0.514 0.000 2.299 190 A HA 0.896 5.247 4.320 0.052 0.000 0.332 190 A C -1.550 175.640 177.584 -0.657 0.000 1.131 190 A CA -0.621 51.207 52.037 -0.348 0.000 0.844 190 A CB 0.811 19.826 19.000 0.025 0.000 1.251 190 A HN 0.796 nan 8.150 nan 0.000 0.486 191 Y N -0.681 119.509 120.300 -0.184 0.000 2.536 191 Y HA 0.658 5.240 4.550 0.053 0.000 0.347 191 Y C -0.457 175.215 175.900 -0.381 0.000 1.000 191 Y CA -0.651 57.145 58.100 -0.506 0.000 1.051 191 Y CB 2.098 39.932 38.460 -1.042 0.000 1.259 191 Y HN 0.731 nan 8.280 nan 0.000 0.468 192 F N -1.108 118.743 119.950 -0.166 0.000 2.628 192 F HA 0.636 5.194 4.527 0.051 0.000 0.309 192 F C -1.642 174.281 175.800 0.204 0.000 1.108 192 F CA -1.266 56.779 58.000 0.075 0.000 0.971 192 F CB 1.259 40.436 39.000 0.296 0.000 1.279 192 F HN 0.220 nan 8.300 nan 0.000 0.441 193 D N 2.149 122.830 120.400 0.469 0.000 2.210 193 D HA 0.546 5.218 4.640 0.052 0.000 0.249 193 D C -0.729 175.829 176.300 0.429 0.000 1.062 193 D CA -0.197 54.021 54.000 0.364 0.000 0.891 193 D CB 2.325 43.303 40.800 0.297 0.000 1.186 193 D HN 0.480 nan 8.370 nan 0.000 0.432 194 V N 3.923 124.050 119.914 0.356 0.000 2.409 194 V HA 0.532 4.683 4.120 0.052 0.000 0.291 194 V C 0.061 176.297 176.094 0.238 0.000 1.020 194 V CA -0.678 61.808 62.300 0.310 0.000 0.848 194 V CB 1.186 33.165 31.823 0.260 0.000 0.990 194 V HN 0.362 nan 8.190 nan 0.000 0.430 195 R N 3.062 123.684 120.500 0.203 0.000 2.740 195 R HA 0.477 4.848 4.340 0.052 0.000 0.273 195 R C -0.784 175.625 176.300 0.182 0.000 0.998 195 R CA -0.903 55.301 56.100 0.173 0.000 0.900 195 R CB 2.120 32.503 30.300 0.138 0.000 1.223 195 R HN 0.543 nan 8.270 nan 0.000 0.466 196 K N 1.772 122.272 120.400 0.167 0.000 2.518 196 K HA 0.167 4.519 4.320 0.052 0.000 0.244 196 K C -0.767 175.942 176.600 0.181 0.000 1.232 196 K CA -0.018 56.356 56.287 0.145 0.000 1.189 196 K CB 0.024 32.586 32.500 0.104 0.000 1.737 196 K HN 0.333 nan 8.250 nan 0.000 0.333 197 Y N 0.460 120.787 120.300 0.045 0.000 2.352 197 Y HA 0.255 4.837 4.550 0.052 0.000 0.339 197 Y C -0.398 175.516 175.900 0.023 0.000 0.992 197 Y CA -1.046 57.072 58.100 0.030 0.000 1.100 197 Y CB 1.081 39.558 38.460 0.029 0.000 1.192 197 Y HN -0.073 nan 8.280 nan 0.000 0.458 198 V N 6.991 126.682 119.914 -0.371 0.000 2.481 198 V HA 0.264 4.415 4.120 0.052 0.000 0.286 198 V C -0.090 175.752 176.094 -0.420 0.000 1.042 198 V CA -0.958 61.178 62.300 -0.275 0.000 0.928 198 V CB 1.346 33.051 31.823 -0.196 0.000 0.986 198 V HN 0.630 nan 8.190 nan 0.000 0.462 199 L N 6.708 127.843 121.223 -0.147 0.000 2.360 199 L HA 0.299 4.670 4.340 0.052 0.000 0.276 199 L C -1.934 174.881 176.870 -0.092 0.000 1.121 199 L CA -1.354 53.448 54.840 -0.063 0.000 0.845 199 L CB 0.324 42.400 42.059 0.028 0.000 1.143 199 L HN 0.464 nan 8.230 nan 0.000 0.452 200 P HA 0.044 nan 4.420 nan 0.000 0.271 200 P C 0.360 177.644 177.300 -0.027 0.000 1.244 200 P CA -0.332 62.688 63.100 -0.133 0.000 0.793 200 P CB 0.614 32.137 31.700 -0.295 0.000 0.984 201 S N -0.754 114.998 115.700 0.085 0.000 2.575 201 S HA 0.211 4.712 4.470 0.052 0.000 0.215 201 S C 0.251 175.078 174.600 0.377 0.000 0.966 201 S CA -0.212 58.142 58.200 0.257 0.000 0.911 201 S CB -0.862 62.553 63.200 0.358 0.000 0.780 201 S HN 0.488 nan 8.310 nan 0.000 0.514 202 F N -0.248 119.753 119.950 0.086 0.000 2.626 202 F HA 0.788 5.347 4.527 0.052 0.000 0.311 202 F C -0.786 174.998 175.800 -0.027 0.000 1.088 202 F CA -1.277 56.711 58.000 -0.020 0.000 0.949 202 F CB 1.103 39.962 39.000 -0.235 0.000 1.322 202 F HN 0.001 nan 8.300 nan 0.000 0.461 203 E N 1.425 121.671 120.200 0.078 0.000 2.214 203 E HA 0.663 5.045 4.350 0.052 0.000 0.274 203 E C -1.889 174.764 176.600 0.088 0.000 0.977 203 E CA -0.968 55.436 56.400 0.007 0.000 0.827 203 E CB 2.231 31.950 29.700 0.032 0.000 1.130 203 E HN 0.667 nan 8.360 nan 0.000 0.394 204 V N 4.501 124.431 119.914 0.028 0.000 2.409 204 V HA 0.389 4.541 4.120 0.052 0.000 0.290 204 V C -0.401 175.707 176.094 0.024 0.000 1.017 204 V CA -0.626 61.711 62.300 0.062 0.000 0.841 204 V CB 1.433 33.301 31.823 0.074 0.000 1.003 204 V HN 0.667 nan 8.190 nan 0.000 0.426 205 R N 4.318 124.831 120.500 0.022 0.000 2.407 205 R HA 0.761 5.132 4.340 0.052 0.000 0.303 205 R C -1.064 175.240 176.300 0.007 0.000 0.981 205 R CA -0.447 55.660 56.100 0.011 0.000 0.905 205 R CB 1.526 31.833 30.300 0.012 0.000 1.099 205 R HN 0.590 nan 8.270 nan 0.000 0.459 206 L N 2.305 123.531 121.223 0.006 0.000 2.334 206 L HA 0.472 4.843 4.340 0.052 0.000 0.273 206 L C -0.476 176.398 176.870 0.005 0.000 1.013 206 L CA -0.889 53.954 54.840 0.005 0.000 0.816 206 L CB 1.877 43.943 42.059 0.012 0.000 1.278 206 L HN 0.422 nan 8.230 nan 0.000 0.431 207 Q N 4.102 123.898 119.800 -0.007 0.000 2.589 207 Q HA 0.375 4.746 4.340 0.052 0.000 0.245 207 Q C -2.638 173.331 176.000 -0.052 0.000 0.931 207 Q CA -1.610 54.183 55.803 -0.017 0.000 0.730 207 Q CB 1.860 30.584 28.738 -0.023 0.000 1.315 207 Q HN 0.176 nan 8.270 nan 0.000 0.469 208 P HA 0.037 nan 4.420 nan 0.000 0.271 208 P C 0.216 177.381 177.300 -0.224 0.000 1.218 208 P CA 0.054 63.066 63.100 -0.146 0.000 0.780 208 P CB 1.395 33.163 31.700 0.113 0.000 0.901 209 S N 0.334 115.765 115.700 -0.448 0.000 2.447 209 S HA -0.046 4.455 4.470 0.052 0.000 0.233 209 S C 0.662 175.131 174.600 -0.218 0.000 1.006 209 S CA 0.814 58.829 58.200 -0.309 0.000 0.957 209 S CB -0.237 62.771 63.200 -0.321 0.000 0.773 209 S HN 0.501 nan 8.310 nan 0.000 0.507 210 E N -0.463 119.634 120.200 -0.172 0.000 2.430 210 E HA 0.443 4.824 4.350 0.052 0.000 0.279 210 E C -0.830 175.738 176.600 -0.054 0.000 1.003 210 E CA -0.565 55.711 56.400 -0.207 0.000 0.801 210 E CB 1.586 30.956 29.700 -0.550 0.000 1.313 210 E HN -0.110 nan 8.360 nan 0.000 0.459 211 K N 0.083 120.438 120.400 -0.076 0.000 2.444 211 K HA 0.207 4.558 4.320 0.052 0.000 0.193 211 K C -0.147 176.578 176.600 0.208 0.000 1.024 211 K CA 0.295 56.658 56.287 0.126 0.000 1.077 211 K CB -0.089 32.530 32.500 0.199 0.000 0.833 211 K HN 0.306 nan 8.250 nan 0.000 0.517 212 F N -3.643 116.333 119.950 0.043 0.000 2.715 212 F HA 0.595 5.154 4.527 0.052 0.000 0.318 212 F C -1.253 174.528 175.800 -0.031 0.000 1.141 212 F CA -1.902 56.077 58.000 -0.035 0.000 0.950 212 F CB 0.920 39.819 39.000 -0.169 0.000 1.374 212 F HN -0.249 nan 8.300 nan 0.000 0.477 213 F N 1.911 121.804 119.950 -0.094 0.000 2.562 213 F HA 0.550 5.108 4.527 0.052 0.000 0.319 213 F C -1.509 174.228 175.800 -0.104 0.000 1.154 213 F CA -1.575 56.277 58.000 -0.246 0.000 0.931 213 F CB 1.031 39.779 39.000 -0.421 0.000 1.198 213 F HN 0.442 nan 8.300 nan 0.000 0.444 214 Y N 6.627 126.719 120.300 -0.348 0.000 2.544 214 Y HA 0.081 4.663 4.550 0.052 0.000 0.330 214 Y C 1.624 177.262 175.900 -0.437 0.000 1.136 214 Y CA 0.374 58.305 58.100 -0.281 0.000 1.417 214 Y CB 0.478 38.809 38.460 -0.215 0.000 1.229 214 Y HN 0.701 nan 8.280 nan 0.000 0.532 215 I N 1.985 122.537 120.570 -0.029 0.000 2.454 215 I HA -0.282 3.920 4.170 0.052 0.000 0.254 215 I C 0.892 176.993 176.117 -0.026 0.000 1.156 215 I CA 1.886 63.171 61.300 -0.025 0.000 1.433 215 I CB 0.163 38.181 38.000 0.030 0.000 1.082 215 I HN 0.782 nan 8.210 nan 0.000 0.432 216 D N -1.257 119.114 120.400 -0.049 0.000 2.520 216 D HA 0.157 4.829 4.640 0.052 0.000 0.223 216 D C 0.851 177.100 176.300 -0.085 0.000 1.186 216 D CA 0.030 54.005 54.000 -0.041 0.000 0.821 216 D CB -0.624 40.156 40.800 -0.032 0.000 1.072 216 D HN 0.175 nan 8.370 nan 0.000 0.518 217 G N 0.383 109.104 108.800 -0.132 0.000 2.583 217 G HA2 0.078 4.069 3.960 0.052 0.000 0.275 217 G HA3 0.078 4.069 3.960 0.052 0.000 0.275 217 G C 0.424 175.258 174.900 -0.111 0.000 1.342 217 G CA -0.315 44.700 45.100 -0.142 0.000 1.030 217 G HN 0.223 nan 8.290 nan 0.000 0.520 218 N N -1.598 117.055 118.700 -0.078 0.000 2.181 218 N HA 0.004 4.775 4.740 0.052 0.000 0.207 218 N C 0.749 176.250 175.510 -0.014 0.000 1.182 218 N CA -0.035 52.993 53.050 -0.037 0.000 0.893 218 N CB 0.220 38.693 38.487 -0.024 0.000 1.032 218 N HN 0.653 nan 8.380 nan 0.000 0.513 219 E N 0.521 120.712 120.200 -0.016 0.000 2.437 219 E HA -0.075 4.307 4.350 0.052 0.000 0.263 219 E C -0.636 176.018 176.600 0.091 0.000 1.030 219 E CA 0.173 56.599 56.400 0.044 0.000 0.934 219 E CB 0.427 30.175 29.700 0.080 0.000 0.943 219 E HN 0.158 nan 8.360 nan 0.000 0.444 220 N N 1.465 120.253 118.700 0.146 0.000 2.447 220 N HA 0.356 5.127 4.740 0.052 0.000 0.271 220 N C -1.289 174.377 175.510 0.261 0.000 1.226 220 N CA -0.369 52.767 53.050 0.142 0.000 0.980 220 N CB 0.446 38.944 38.487 0.020 0.000 1.206 220 N HN 0.420 nan 8.380 nan 0.000 0.558 221 F N 0.583 120.445 119.950 -0.147 0.000 2.507 221 F HA 0.379 4.937 4.527 0.052 0.000 0.325 221 F C -0.295 175.312 175.800 -0.321 0.000 1.116 221 F CA -0.514 57.377 58.000 -0.181 0.000 0.930 221 F CB 0.863 39.602 39.000 -0.436 0.000 1.146 221 F HN 0.349 nan 8.300 nan 0.000 0.447 222 H N 4.536 123.172 119.070 -0.722 0.000 2.572 222 H HA 0.631 5.218 4.556 0.052 0.000 0.359 222 H C -1.230 173.768 175.328 -0.551 0.000 1.134 222 H CA -1.008 54.775 56.048 -0.441 0.000 1.187 222 H CB 2.398 31.990 29.762 -0.284 0.000 1.597 222 H HN 0.310 nan 8.280 nan 0.000 0.524 223 V N 2.611 122.473 119.914 -0.087 0.000 2.409 223 V HA 0.100 4.251 4.120 0.052 0.000 0.290 223 V C 0.121 176.205 176.094 -0.017 0.000 1.017 223 V CA -0.597 61.670 62.300 -0.056 0.000 0.841 223 V CB 1.375 33.232 31.823 0.057 0.000 1.003 223 V HN 0.731 nan 8.190 nan 0.000 0.426 224 S N 5.837 121.513 115.700 -0.040 0.000 2.545 224 S HA 0.622 5.123 4.470 0.052 0.000 0.275 224 S C -0.157 174.432 174.600 -0.020 0.000 1.299 224 S CA -0.199 57.985 58.200 -0.027 0.000 1.048 224 S CB 0.566 63.741 63.200 -0.041 0.000 0.938 224 S HN 0.530 nan 8.310 nan 0.000 0.496 225 I N 3.001 123.560 120.570 -0.018 0.000 2.433 225 I HA 0.379 4.580 4.170 0.052 0.000 0.292 225 I C 0.030 176.135 176.117 -0.021 0.000 1.001 225 I CA -0.539 60.751 61.300 -0.015 0.000 1.119 225 I CB 2.025 40.015 38.000 -0.017 0.000 1.289 225 I HN 0.556 nan 8.210 nan 0.000 0.438 226 T N 2.357 116.903 114.554 -0.014 0.000 2.841 226 T HA 0.797 5.178 4.350 0.052 0.000 0.285 226 T C -0.582 174.110 174.700 -0.013 0.000 0.991 226 T CA -0.811 61.276 62.100 -0.022 0.000 0.966 226 T CB 1.845 70.702 68.868 -0.018 0.000 0.962 226 T HN 0.658 nan 8.240 nan 0.000 0.438 227 A N 4.013 126.803 122.820 -0.049 0.000 2.323 227 A HA 0.735 5.086 4.320 0.052 0.000 0.305 227 A C 0.033 177.528 177.584 -0.149 0.000 1.275 227 A CA -0.964 51.040 52.037 -0.056 0.000 0.804 227 A CB 0.642 19.553 19.000 -0.148 0.000 1.152 227 A HN 0.834 nan 8.150 nan 0.000 0.487 228 R N 1.306 121.759 120.500 -0.080 0.000 2.711 228 R HA 0.498 4.869 4.340 0.052 0.000 0.284 228 R C -1.202 175.020 176.300 -0.131 0.000 0.968 228 R CA -0.636 55.386 56.100 -0.130 0.000 0.924 228 R CB 1.443 31.713 30.300 -0.050 0.000 1.162 228 R HN 0.687 nan 8.270 nan 0.000 0.465 229 Y N 1.192 121.388 120.300 -0.173 0.000 2.385 229 Y HA -0.031 4.550 4.550 0.052 0.000 0.346 229 Y C 1.764 177.503 175.900 -0.268 0.000 1.270 229 Y CA 0.157 58.083 58.100 -0.289 0.000 1.472 229 Y CB 0.501 38.444 38.460 -0.861 0.000 1.354 229 Y HN 0.476 nan 8.280 nan 0.000 0.611 230 L N 1.069 122.313 121.223 0.036 0.000 2.456 230 L HA -0.201 4.170 4.340 0.052 0.000 0.224 230 L C 1.139 178.060 176.870 0.085 0.000 1.148 230 L CA 0.901 55.783 54.840 0.069 0.000 0.825 230 L CB -0.458 41.678 42.059 0.128 0.000 0.937 230 L HN 0.805 nan 8.230 nan 0.000 0.450 231 Y N -2.828 117.554 120.300 0.136 0.000 2.457 231 Y HA 0.537 5.118 4.550 0.052 0.000 0.263 231 Y C 1.498 177.447 175.900 0.082 0.000 1.164 231 Y CA 0.078 58.225 58.100 0.078 0.000 1.274 231 Y CB -0.043 38.440 38.460 0.037 0.000 1.097 231 Y HN -0.003 nan 8.280 nan 0.000 0.523 232 G N -0.647 108.118 108.800 -0.059 0.000 2.481 232 G HA2 -0.196 3.795 3.960 0.052 0.000 0.200 232 G HA3 -0.196 3.795 3.960 0.052 0.000 0.200 232 G C 0.024 174.927 174.900 0.006 0.000 1.012 232 G CA -0.234 44.875 45.100 0.016 0.000 0.676 232 G HN 0.205 nan 8.290 nan 0.000 0.488 233 E N 1.656 121.859 120.200 0.004 0.000 2.392 233 E HA 0.418 4.800 4.350 0.052 0.000 0.259 233 E C 0.229 176.871 176.600 0.070 0.000 1.108 233 E CA -0.217 56.240 56.400 0.094 0.000 0.916 233 E CB 0.594 30.426 29.700 0.220 0.000 0.989 233 E HN 0.427 nan 8.360 nan 0.000 0.432 234 E N 0.548 120.776 120.200 0.047 0.000 2.366 234 E HA 0.187 4.568 4.350 0.052 0.000 0.266 234 E C -0.360 176.179 176.600 -0.101 0.000 1.051 234 E CA -0.415 55.959 56.400 -0.042 0.000 0.884 234 E CB 1.163 30.843 29.700 -0.032 0.000 1.006 234 E HN 0.092 nan 8.360 nan 0.000 0.417 235 V N 2.261 121.989 119.914 -0.310 0.000 2.472 235 V HA 0.151 4.302 4.120 0.052 0.000 0.290 235 V C 0.336 176.256 176.094 -0.291 0.000 1.037 235 V CA -0.387 61.611 62.300 -0.505 0.000 0.908 235 V CB 1.597 32.862 31.823 -0.930 0.000 0.985 235 V HN 0.568 nan 8.190 nan 0.000 0.454 236 E N 2.368 122.443 120.200 -0.208 0.000 2.191 236 E HA 0.712 5.094 4.350 0.052 0.000 0.274 236 E C 0.139 176.636 176.600 -0.171 0.000 0.948 236 E CA 0.251 56.565 56.400 -0.144 0.000 0.802 236 E CB 1.959 31.620 29.700 -0.065 0.000 1.137 236 E HN 0.872 nan 8.360 nan 0.000 0.397 237 G N 1.357 110.070 108.800 -0.146 0.000 2.566 237 G HA2 0.256 4.247 3.960 0.052 0.000 0.138 237 G HA3 0.256 4.247 3.960 0.052 0.000 0.138 237 G C -1.489 173.336 174.900 -0.125 0.000 1.133 237 G CA -0.116 44.904 45.100 -0.134 0.000 1.037 237 G HN 0.511 nan 8.290 nan 0.000 0.491 238 V N 0.304 120.139 119.914 -0.131 0.000 2.932 238 V HA 0.785 4.936 4.120 0.052 0.000 0.307 238 V C -0.152 175.813 176.094 -0.215 0.000 1.147 238 V CA -0.115 62.070 62.300 -0.193 0.000 0.951 238 V CB 1.494 33.184 31.823 -0.222 0.000 1.031 238 V HN 1.834 nan 8.190 nan 0.000 0.426 239 A N 3.529 126.175 122.820 -0.289 0.000 2.350 239 A HA 0.950 5.301 4.320 0.052 0.000 0.324 239 A C -1.373 175.970 177.584 -0.401 0.000 1.118 239 A CA -0.347 51.562 52.037 -0.214 0.000 0.783 239 A CB 0.932 19.870 19.000 -0.103 0.000 1.236 239 A HN 0.623 nan 8.150 nan 0.000 0.457 240 F N 1.815 121.765 119.950 0.000 0.000 2.402 240 F HA 0.524 5.082 4.527 0.052 0.000 0.355 240 F C -0.006 175.774 175.800 -0.033 0.000 1.123 240 F CA -0.496 57.501 58.000 -0.006 0.000 1.021 240 F CB 2.113 41.115 39.000 0.003 0.000 1.160 240 F HN 0.274 nan 8.300 nan 0.000 0.451 241 V N 4.948 124.915 119.914 0.088 0.000 2.555 241 V HA 0.574 4.725 4.120 0.052 0.000 0.302 241 V C -1.041 174.993 176.094 -0.100 0.000 1.038 241 V CA -0.790 61.467 62.300 -0.071 0.000 0.887 241 V CB 2.114 33.832 31.823 -0.174 0.000 0.991 241 V HN 0.510 nan 8.190 nan 0.000 0.434 242 L N 4.983 126.080 121.223 -0.211 0.000 2.438 242 L HA 0.712 5.083 4.340 0.052 0.000 0.270 242 L C -1.224 175.487 176.870 -0.266 0.000 0.972 242 L CA -0.014 54.760 54.840 -0.110 0.000 0.831 242 L CB 1.542 43.613 42.059 0.021 0.000 1.273 242 L HN 0.448 nan 8.230 nan 0.000 0.405 243 F N 2.872 122.793 119.950 -0.049 0.000 2.403 243 F HA 0.913 5.472 4.527 0.052 0.000 0.326 243 F C 1.081 176.655 175.800 -0.377 0.000 1.081 243 F CA 0.293 58.171 58.000 -0.203 0.000 1.041 243 F CB 2.059 40.982 39.000 -0.129 0.000 1.234 243 F HN 0.640 nan 8.300 nan 0.000 0.503 244 G N -0.169 108.254 108.800 -0.629 0.000 2.550 244 G HA2 0.540 4.531 3.960 0.052 0.000 0.293 244 G HA3 0.540 4.531 3.960 0.052 0.000 0.293 244 G C -2.411 172.124 174.900 -0.609 0.000 1.402 244 G CA -0.701 43.989 45.100 -0.685 0.000 0.784 244 G HN 0.483 nan 8.290 nan 0.000 0.482 245 V N 0.581 120.411 119.914 -0.141 0.000 2.495 245 V HA 0.634 4.785 4.120 0.052 0.000 0.298 245 V C -0.070 176.097 176.094 0.122 0.000 1.031 245 V CA -0.749 61.502 62.300 -0.080 0.000 0.871 245 V CB 1.811 33.400 31.823 -0.389 0.000 0.988 245 V HN 0.727 nan 8.190 nan 0.000 0.432 246 K N 5.537 126.010 120.400 0.122 0.000 2.606 246 K HA 0.445 4.796 4.320 0.052 0.000 0.196 246 K C 0.685 177.227 176.600 -0.096 0.000 1.048 246 K CA -0.404 55.925 56.287 0.069 0.000 1.017 246 K CB 0.348 32.915 32.500 0.111 0.000 1.413 246 K HN 0.634 nan 8.250 nan 0.000 0.568 247 I N 0.935 121.320 120.570 -0.307 0.000 4.780 247 I HA -0.474 3.727 4.170 0.052 0.000 0.059 247 I C 1.458 177.464 176.117 -0.184 0.000 0.648 247 I CA 1.694 62.656 61.300 -0.563 0.000 0.677 247 I CB -0.180 37.543 38.000 -0.461 0.000 0.606 247 I HN 0.635 nan 8.210 nan 0.000 0.263 248 D N -1.821 118.509 120.400 -0.117 0.000 2.716 248 D HA 0.042 4.713 4.640 0.052 0.000 0.273 248 D C 0.238 176.508 176.300 -0.051 0.000 1.024 248 D CA 0.754 54.731 54.000 -0.038 0.000 0.944 248 D CB 0.602 41.396 40.800 -0.011 0.000 1.186 248 D HN 0.384 nan 8.370 nan 0.000 0.485 249 D N -0.195 120.167 120.400 -0.063 0.000 3.868 249 D HA 0.308 4.979 4.640 0.052 0.000 0.283 249 D C -1.503 174.757 176.300 -0.067 0.000 1.439 249 D CA -0.013 53.945 54.000 -0.070 0.000 0.760 249 D CB 0.392 41.155 40.800 -0.062 0.000 1.335 249 D HN 0.117 nan 8.370 nan 0.000 0.737 250 A N 0.875 123.654 122.820 -0.069 0.000 2.356 250 A HA 0.676 5.027 4.320 0.052 0.000 0.310 250 A C -0.313 177.250 177.584 -0.036 0.000 1.075 250 A CA -0.652 51.355 52.037 -0.050 0.000 0.746 250 A CB 1.563 20.540 19.000 -0.038 0.000 1.221 250 A HN 0.004 nan 8.150 nan 0.000 0.443 251 K N 2.060 122.451 120.400 -0.015 0.000 2.213 251 K HA 0.373 4.724 4.320 0.052 0.000 0.270 251 K C -0.881 175.800 176.600 0.136 0.000 1.002 251 K CA -0.354 55.969 56.287 0.059 0.000 0.868 251 K CB 1.765 34.239 32.500 -0.044 0.000 1.093 251 K HN 0.605 nan 8.250 nan 0.000 0.454 252 K N 1.909 122.440 120.400 0.219 0.000 2.339 252 K HA 0.155 4.506 4.320 0.052 0.000 0.264 252 K C -0.186 176.575 176.600 0.269 0.000 0.986 252 K CA -0.450 55.974 56.287 0.229 0.000 0.866 252 K CB 1.529 34.210 32.500 0.302 0.000 1.103 252 K HN 0.632 nan 8.250 nan 0.000 0.441 253 S N 2.554 118.367 115.700 0.188 0.000 2.610 253 S HA 0.401 4.903 4.470 0.052 0.000 0.273 253 S C 0.346 174.993 174.600 0.079 0.000 1.274 253 S CA -0.793 57.495 58.200 0.148 0.000 1.023 253 S CB 0.527 63.808 63.200 0.134 0.000 0.962 253 S HN 0.495 nan 8.310 nan 0.000 0.523 254 I N 2.882 123.498 120.570 0.075 0.000 2.317 254 I HA 0.256 4.457 4.170 0.052 0.000 0.286 254 I C -1.884 174.261 176.117 0.047 0.000 1.119 254 I CA -2.220 59.105 61.300 0.043 0.000 1.228 254 I CB 0.800 38.864 38.000 0.106 0.000 1.476 254 I HN 0.497 nan 8.210 nan 0.000 0.514 255 P HA -0.167 nan 4.420 nan 0.000 0.217 255 P C 0.695 178.017 177.300 0.035 0.000 1.148 255 P CA 1.322 64.437 63.100 0.025 0.000 0.828 255 P CB 0.148 31.847 31.700 -0.001 0.000 0.783 256 D N -1.718 118.695 120.400 0.022 0.000 2.338 256 D HA -0.016 4.655 4.640 0.052 0.000 0.239 256 D C 1.387 177.723 176.300 0.059 0.000 1.095 256 D CA 0.655 54.672 54.000 0.030 0.000 0.888 256 D CB -0.373 40.432 40.800 0.008 0.000 0.899 256 D HN 0.255 nan 8.370 nan 0.000 0.525 257 S N -0.600 115.158 115.700 0.097 0.000 2.539 257 S HA 0.073 4.574 4.470 0.052 0.000 0.221 257 S C 0.671 175.397 174.600 0.210 0.000 0.987 257 S CA -0.551 57.745 58.200 0.161 0.000 0.929 257 S CB 0.127 63.464 63.200 0.227 0.000 0.832 257 S HN 0.062 nan 8.310 nan 0.000 0.492 258 L N 3.517 124.827 121.223 0.146 0.000 2.584 258 L HA 0.446 4.817 4.340 0.052 0.000 0.272 258 L C -0.078 176.879 176.870 0.145 0.000 1.195 258 L CA 1.128 56.051 54.840 0.137 0.000 0.920 258 L CB 0.424 42.547 42.059 0.106 0.000 1.173 258 L HN 0.312 nan 8.230 nan 0.000 0.489 259 T N 6.052 120.698 114.554 0.152 0.000 2.921 259 T HA 0.398 4.779 4.350 0.052 0.000 0.297 259 T C -0.625 174.118 174.700 0.072 0.000 1.013 259 T CA -0.889 61.281 62.100 0.116 0.000 0.990 259 T CB 0.628 69.563 68.868 0.111 0.000 1.023 259 T HN 0.790 nan 8.240 nan 0.000 0.447 260 R N 5.925 126.436 120.500 0.018 0.000 2.221 260 R HA 0.633 5.004 4.340 0.052 0.000 0.327 260 R C -0.103 176.086 176.300 -0.184 0.000 1.033 260 R CA -0.570 55.404 56.100 -0.210 0.000 0.887 260 R CB 0.188 30.354 30.300 -0.223 0.000 1.057 260 R HN 0.766 nan 8.270 nan 0.000 0.455 261 I N 1.363 121.798 120.570 -0.225 0.000 2.646 261 I HA 0.638 4.839 4.170 0.052 0.000 0.299 261 I C -2.751 173.265 176.117 -0.170 0.000 1.036 261 I CA -3.514 57.700 61.300 -0.143 0.000 1.074 261 I CB 2.569 40.521 38.000 -0.081 0.000 1.258 261 I HN 0.436 nan 8.210 nan 0.000 0.430 262 P HA 0.315 nan 4.420 nan 0.000 0.280 262 P C -0.797 176.442 177.300 -0.100 0.000 1.244 262 P CA -0.214 62.819 63.100 -0.112 0.000 0.784 262 P CB 0.705 32.358 31.700 -0.078 0.000 0.913 263 I N 5.169 125.672 120.570 -0.112 0.000 2.291 263 I HA 0.262 4.464 4.170 0.052 0.000 0.290 263 I C 0.049 176.106 176.117 -0.099 0.000 1.050 263 I CA -0.301 60.935 61.300 -0.107 0.000 1.245 263 I CB 0.036 37.955 38.000 -0.135 0.000 1.405 263 I HN 0.203 nan 8.210 nan 0.000 0.478 264 I N 5.422 125.945 120.570 -0.078 0.000 2.433 264 I HA 0.239 4.440 4.170 0.052 0.000 0.292 264 I C 0.585 176.666 176.117 -0.060 0.000 1.001 264 I CA -0.389 60.872 61.300 -0.064 0.000 1.119 264 I CB 1.354 39.325 38.000 -0.048 0.000 1.289 264 I HN 0.459 nan 8.210 nan 0.000 0.438 265 D N 5.067 125.434 120.400 -0.054 0.000 2.782 265 D HA -0.212 4.459 4.640 0.052 0.000 0.231 265 D C 1.299 177.564 176.300 -0.058 0.000 1.163 265 D CA 1.742 55.715 54.000 -0.046 0.000 0.680 265 D CB -0.554 40.229 40.800 -0.029 0.000 1.062 265 D HN 1.111 nan 8.370 nan 0.000 0.425 266 G N -1.288 107.460 108.800 -0.088 0.000 2.308 266 G HA2 -0.268 3.723 3.960 0.052 0.000 0.221 266 G HA3 -0.268 3.723 3.960 0.052 0.000 0.221 266 G C -0.011 174.842 174.900 -0.078 0.000 1.032 266 G CA 0.162 45.203 45.100 -0.098 0.000 0.623 266 G HN 0.438 nan 8.290 nan 0.000 0.506 267 D N 1.000 121.364 120.400 -0.060 0.000 2.294 267 D HA 0.634 5.305 4.640 0.052 0.000 0.250 267 D C 0.615 176.885 176.300 -0.050 0.000 1.058 267 D CA 0.931 54.903 54.000 -0.048 0.000 0.950 267 D CB 1.420 42.197 40.800 -0.037 0.000 1.158 267 D HN 0.878 nan 8.370 nan 0.000 0.453 268 G N -0.307 108.469 108.800 -0.040 0.000 2.698 268 G HA2 0.537 4.528 3.960 0.052 0.000 0.293 268 G HA3 0.537 4.528 3.960 0.052 0.000 0.293 268 G C -1.503 173.385 174.900 -0.020 0.000 1.437 268 G CA -0.776 44.302 45.100 -0.037 0.000 0.852 268 G HN 0.309 nan 8.290 nan 0.000 0.499 269 K N 0.187 120.582 120.400 -0.008 0.000 2.601 269 K HA 0.657 5.009 4.320 0.052 0.000 0.249 269 K C -0.736 175.885 176.600 0.035 0.000 0.966 269 K CA -0.618 55.680 56.287 0.018 0.000 0.827 269 K CB 1.802 34.321 32.500 0.032 0.000 1.178 269 K HN 0.827 nan 8.250 nan 0.000 0.437 270 A N 2.657 125.513 122.820 0.061 0.000 2.317 270 A HA 0.627 4.978 4.320 0.052 0.000 0.327 270 A C -0.708 176.963 177.584 0.145 0.000 1.178 270 A CA -0.422 51.685 52.037 0.116 0.000 0.817 270 A CB 1.436 20.514 19.000 0.130 0.000 1.189 270 A HN 0.583 nan 8.150 nan 0.000 0.489 271 T N 2.250 116.843 114.554 0.066 0.000 2.841 271 T HA 0.477 4.858 4.350 0.052 0.000 0.283 271 T C -0.851 173.674 174.700 -0.291 0.000 1.000 271 T CA -0.244 61.736 62.100 -0.200 0.000 0.977 271 T CB 1.096 69.781 68.868 -0.304 0.000 0.979 271 T HN 0.590 nan 8.240 nan 0.000 0.446 272 L N 4.275 125.089 121.223 -0.682 0.000 2.265 272 L HA 0.488 4.859 4.340 0.052 0.000 0.289 272 L C -0.153 176.503 176.870 -0.356 0.000 1.033 272 L CA -0.426 53.934 54.840 -0.801 0.000 0.814 272 L CB 0.316 41.509 42.059 -1.443 0.000 1.203 272 L HN 0.310 nan 8.230 nan 0.000 0.423 273 K N 3.588 123.878 120.400 -0.183 0.000 2.322 273 K HA 0.079 4.430 4.320 0.052 0.000 0.283 273 K C 0.883 177.502 176.600 0.031 0.000 1.042 273 K CA -0.305 55.944 56.287 -0.064 0.000 0.958 273 K CB 1.356 33.841 32.500 -0.025 0.000 0.984 273 K HN 0.556 nan 8.250 nan 0.000 0.473 274 R N 2.825 123.367 120.500 0.071 0.000 2.127 274 R HA -0.166 4.205 4.340 0.052 0.000 0.238 274 R C 0.703 177.114 176.300 0.185 0.000 1.134 274 R CA 1.883 58.074 56.100 0.152 0.000 0.975 274 R CB -0.130 30.225 30.300 0.092 0.000 0.865 274 R HN 0.604 nan 8.270 nan 0.000 0.447 275 D N -0.734 119.731 120.400 0.109 0.000 2.084 275 D HA -0.130 4.541 4.640 0.052 0.000 0.194 275 D C 1.628 177.988 176.300 0.100 0.000 0.990 275 D CA 2.200 56.254 54.000 0.090 0.000 0.826 275 D CB -0.762 40.068 40.800 0.050 0.000 0.971 275 D HN 0.277 nan 8.370 nan 0.000 0.453 276 T N 0.665 115.271 114.554 0.087 0.000 2.833 276 T HA -0.148 4.233 4.350 0.052 0.000 0.269 276 T C 1.719 176.483 174.700 0.107 0.000 1.054 276 T CA 0.641 62.781 62.100 0.067 0.000 1.135 276 T CB -0.454 68.442 68.868 0.046 0.000 0.869 276 T HN 0.114 nan 8.240 nan 0.000 0.466 277 F N 2.096 122.074 119.950 0.048 0.000 2.084 277 F HA -0.027 4.531 4.527 0.052 0.000 0.296 277 F C 2.543 178.436 175.800 0.155 0.000 1.111 277 F CA 1.182 59.258 58.000 0.127 0.000 1.224 277 F CB -0.128 38.980 39.000 0.180 0.000 0.991 277 F HN -0.135 nan 8.300 nan 0.000 0.471 278 R N -0.124 120.548 120.500 0.286 0.000 2.105 278 R HA -0.158 4.214 4.340 0.052 0.000 0.239 278 R C 2.366 178.671 176.300 0.007 0.000 1.135 278 R CA 1.533 57.724 56.100 0.152 0.000 0.967 278 R CB -0.717 29.680 30.300 0.162 0.000 0.861 278 R HN 0.283 nan 8.270 nan 0.000 0.442 279 S N 0.363 116.057 115.700 -0.010 0.000 2.368 279 S HA -0.160 4.341 4.470 0.052 0.000 0.225 279 S C 1.842 176.349 174.600 -0.155 0.000 1.030 279 S CA 1.418 59.583 58.200 -0.059 0.000 0.999 279 S CB -0.150 63.026 63.200 -0.041 0.000 0.844 279 S HN 0.203 nan 8.310 nan 0.000 0.459 280 R N 0.459 120.806 120.500 -0.255 0.000 2.127 280 R HA 0.166 4.537 4.340 0.052 0.000 0.217 280 R C -0.645 175.172 176.300 -0.805 0.000 1.074 280 R CA 0.886 56.672 56.100 -0.524 0.000 0.991 280 R CB -0.155 29.788 30.300 -0.593 0.000 0.895 280 R HN 0.301 nan 8.270 nan 0.000 0.450 281 F N 0.398 120.143 119.950 -0.342 0.000 2.552 281 F HA 0.411 4.970 4.527 0.052 0.000 0.369 281 F C -1.825 173.872 175.800 -0.171 0.000 1.112 281 F CA -2.386 55.432 58.000 -0.304 0.000 1.129 281 F CB 2.183 40.875 39.000 -0.513 0.000 1.360 281 F HN -0.011 nan 8.300 nan 0.000 0.473 282 P HA -0.025 nan 4.420 nan 0.000 0.220 282 P C 0.284 177.627 177.300 0.072 0.000 1.154 282 P CA 0.576 63.703 63.100 0.046 0.000 0.837 282 P CB 0.372 32.077 31.700 0.008 0.000 0.815 283 N N 0.971 119.720 118.700 0.081 0.000 2.508 283 N HA 0.082 4.853 4.740 0.052 0.000 0.253 283 N C 1.075 176.640 175.510 0.092 0.000 1.145 283 N CA 0.017 53.112 53.050 0.076 0.000 0.973 283 N CB -0.216 38.312 38.487 0.068 0.000 1.305 283 N HN -0.053 nan 8.380 nan 0.000 0.506 284 L N 1.962 123.234 121.223 0.082 0.000 2.189 284 L HA -0.239 4.132 4.340 0.052 0.000 0.214 284 L C 1.781 178.682 176.870 0.052 0.000 1.097 284 L CA 0.885 55.774 54.840 0.082 0.000 0.764 284 L CB -0.257 41.840 42.059 0.064 0.000 0.900 284 L HN 0.487 nan 8.230 nan 0.000 0.436 285 N N 0.228 118.953 118.700 0.041 0.000 2.188 285 N HA -0.223 4.548 4.740 0.052 0.000 0.184 285 N C 1.778 177.299 175.510 0.019 0.000 1.018 285 N CA 1.405 54.467 53.050 0.020 0.000 0.858 285 N CB -0.128 38.373 38.487 0.022 0.000 0.989 285 N HN 0.516 nan 8.380 nan 0.000 0.426 286 E N 1.333 121.569 120.200 0.060 0.000 2.209 286 E HA -0.120 4.261 4.350 0.052 0.000 0.196 286 E C 1.683 178.337 176.600 0.091 0.000 0.993 286 E CA 0.772 57.233 56.400 0.101 0.000 0.819 286 E CB -0.069 29.723 29.700 0.153 0.000 0.745 286 E HN 0.329 nan 8.360 nan 0.000 0.477 287 L N 0.675 121.914 121.223 0.026 0.000 2.446 287 L HA 0.103 4.475 4.340 0.052 0.000 0.219 287 L C 0.433 177.173 176.870 -0.216 0.000 1.116 287 L CA -0.314 54.522 54.840 -0.007 0.000 0.844 287 L CB 0.395 42.481 42.059 0.044 0.000 0.970 287 L HN -0.024 nan 8.230 nan 0.000 0.457 288 V N 1.623 121.398 119.914 -0.231 0.000 2.475 288 V HA 0.126 4.278 4.120 0.052 0.000 0.292 288 V C 1.305 177.144 176.094 -0.426 0.000 1.003 288 V CA 1.261 63.422 62.300 -0.231 0.000 1.120 288 V CB 0.031 31.776 31.823 -0.130 0.000 0.937 288 V HN 0.660 nan 8.190 nan 0.000 0.476 289 G N 3.559 112.211 108.800 -0.247 0.000 2.157 289 G HA2 -0.172 3.819 3.960 0.052 0.000 0.239 289 G HA3 -0.172 3.819 3.960 0.052 0.000 0.239 289 G C 0.075 174.958 174.900 -0.028 0.000 0.982 289 G CA 0.013 45.027 45.100 -0.143 0.000 0.650 289 G HN 0.737 nan 8.290 nan 0.000 0.527 290 H N 0.123 119.211 119.070 0.030 0.000 2.649 290 H HA 0.844 5.432 4.556 0.052 0.000 0.337 290 H C 0.787 176.095 175.328 -0.032 0.000 1.282 290 H CA 0.329 56.373 56.048 -0.007 0.000 1.333 290 H CB 1.135 30.875 29.762 -0.037 0.000 1.787 290 H HN 0.527 nan 8.280 nan 0.000 0.632 291 T N -1.518 113.078 114.554 0.070 0.000 2.907 291 T HA 0.554 4.935 4.350 0.052 0.000 0.290 291 T C -0.841 173.826 174.700 -0.055 0.000 1.066 291 T CA -0.956 61.103 62.100 -0.068 0.000 1.012 291 T CB 1.520 70.268 68.868 -0.201 0.000 1.184 291 T HN 0.282 nan 8.240 nan 0.000 0.522 292 L N 2.774 123.912 121.223 -0.141 0.000 2.313 292 L HA 0.710 5.082 4.340 0.052 0.000 0.283 292 L C -1.194 175.588 176.870 -0.147 0.000 1.013 292 L CA -0.813 53.884 54.840 -0.238 0.000 0.816 292 L CB 0.992 42.724 42.059 -0.546 0.000 1.236 292 L HN 0.835 nan 8.230 nan 0.000 0.419 293 Y N 3.674 123.918 120.300 -0.094 0.000 2.549 293 Y HA 0.940 5.521 4.550 0.052 0.000 0.339 293 Y C -0.811 175.082 175.900 -0.013 0.000 1.053 293 Y CA -1.173 56.894 58.100 -0.055 0.000 1.105 293 Y CB 1.444 39.869 38.460 -0.059 0.000 1.258 293 Y HN 0.706 nan 8.280 nan 0.000 0.478 294 A N 1.806 124.703 122.820 0.129 0.000 2.356 294 A HA 0.612 4.963 4.320 0.052 0.000 0.310 294 A C -1.006 176.576 177.584 -0.003 0.000 1.075 294 A CA -0.656 51.301 52.037 -0.133 0.000 0.746 294 A CB 1.237 20.072 19.000 -0.275 0.000 1.221 294 A HN 0.881 nan 8.150 nan 0.000 0.443 295 S N 1.899 117.578 115.700 -0.034 0.000 2.429 295 S HA 0.588 5.089 4.470 0.052 0.000 0.302 295 S C -0.704 173.862 174.600 -0.058 0.000 1.115 295 S CA -0.368 57.835 58.200 0.004 0.000 1.095 295 S CB 0.381 63.622 63.200 0.069 0.000 0.987 295 S HN 0.810 nan 8.310 nan 0.000 0.474 296 V N 5.344 125.242 119.914 -0.027 0.000 2.448 296 V HA 0.515 4.667 4.120 0.052 0.000 0.295 296 V C -0.150 175.973 176.094 0.048 0.000 1.025 296 V CA -0.598 61.699 62.300 -0.005 0.000 0.859 296 V CB 1.890 33.705 31.823 -0.014 0.000 0.988 296 V HN 0.957 nan 8.190 nan 0.000 0.431 297 T N 4.380 118.996 114.554 0.103 0.000 2.809 297 T HA 0.619 5.000 4.350 0.052 0.000 0.284 297 T C -0.508 174.311 174.700 0.199 0.000 0.992 297 T CA -0.448 61.744 62.100 0.153 0.000 0.957 297 T CB 1.518 70.494 68.868 0.179 0.000 0.942 297 T HN 0.334 nan 8.240 nan 0.000 0.439 298 V N 4.936 124.972 119.914 0.202 0.000 2.487 298 V HA 0.567 4.718 4.120 0.052 0.000 0.298 298 V C -0.297 175.971 176.094 0.290 0.000 1.028 298 V CA -0.843 61.583 62.300 0.210 0.000 0.860 298 V CB 1.522 33.487 31.823 0.237 0.000 0.991 298 V HN 0.872 nan 8.190 nan 0.000 0.427 299 M N 3.303 123.008 119.600 0.175 0.000 2.456 299 M HA 0.514 5.025 4.480 0.052 0.000 0.324 299 M C 0.281 176.580 176.300 -0.002 0.000 1.124 299 M CA -0.560 54.834 55.300 0.156 0.000 0.959 299 M CB 2.218 34.920 32.600 0.170 0.000 1.692 299 M HN 0.737 nan 8.290 nan 0.000 0.444 300 T N -1.958 112.574 114.554 -0.036 0.000 2.856 300 T HA 0.111 4.492 4.350 0.052 0.000 0.306 300 T C 1.007 175.685 174.700 -0.037 0.000 1.062 300 T CA -0.397 61.628 62.100 -0.125 0.000 1.083 300 T CB 0.609 69.436 68.868 -0.067 0.000 0.984 300 T HN 0.836 nan 8.240 nan 0.000 0.542 301 E N 1.386 121.557 120.200 -0.047 0.000 2.219 301 E HA -0.187 4.194 4.350 0.052 0.000 0.198 301 E C 1.763 178.370 176.600 0.011 0.000 0.998 301 E CA 1.698 58.087 56.400 -0.018 0.000 0.818 301 E CB -0.638 29.050 29.700 -0.020 0.000 0.741 301 E HN 0.703 nan 8.360 nan 0.000 0.477 302 S N -1.129 114.587 115.700 0.026 0.000 2.575 302 S HA 0.348 4.849 4.470 0.052 0.000 0.215 302 S C 1.694 176.322 174.600 0.046 0.000 0.966 302 S CA -0.117 58.105 58.200 0.037 0.000 0.911 302 S CB 0.082 63.309 63.200 0.045 0.000 0.780 302 S HN 0.702 nan 8.310 nan 0.000 0.514 303 G N 1.780 110.612 108.800 0.053 0.000 2.155 303 G HA2 -0.346 3.645 3.960 0.052 0.000 0.257 303 G HA3 -0.346 3.645 3.960 0.052 0.000 0.257 303 G C 0.884 175.827 174.900 0.072 0.000 0.983 303 G CA 0.680 45.818 45.100 0.064 0.000 0.676 303 G HN 1.160 nan 8.290 nan 0.000 0.528 304 S N -1.720 114.030 115.700 0.083 0.000 2.501 304 S HA 0.425 4.926 4.470 0.052 0.000 0.220 304 S C 0.482 175.151 174.600 0.115 0.000 0.997 304 S CA 0.988 59.241 58.200 0.088 0.000 0.919 304 S CB 0.790 64.044 63.200 0.090 0.000 0.778 304 S HN 0.531 nan 8.310 nan 0.000 0.523 305 D N -0.470 120.025 120.400 0.158 0.000 2.653 305 D HA 0.508 5.179 4.640 0.052 0.000 0.258 305 D C -1.715 174.756 176.300 0.285 0.000 1.252 305 D CA -0.380 53.748 54.000 0.214 0.000 0.777 305 D CB 1.934 42.922 40.800 0.313 0.000 1.339 305 D HN 0.201 nan 8.370 nan 0.000 0.422 306 M N 2.566 122.299 119.600 0.222 0.000 2.265 306 M HA 0.376 4.888 4.480 0.052 0.000 0.262 306 M C -1.997 174.325 176.300 0.037 0.000 1.026 306 M CA -0.555 54.868 55.300 0.206 0.000 0.987 306 M CB 1.422 34.103 32.600 0.135 0.000 1.937 306 M HN 0.149 nan 8.290 nan 0.000 0.481 307 V N 4.599 124.497 119.914 -0.025 0.000 2.617 307 V HA 0.590 4.741 4.120 0.052 0.000 0.298 307 V C -0.555 175.544 176.094 0.008 0.000 1.048 307 V CA -0.572 61.625 62.300 -0.171 0.000 0.964 307 V CB 1.944 33.470 31.823 -0.495 0.000 1.004 307 V HN 0.646 nan 8.190 nan 0.000 0.466 308 V N 3.957 123.882 119.914 0.018 0.000 2.380 308 V HA 0.428 4.579 4.120 0.052 0.000 0.286 308 V C 0.136 176.228 176.094 -0.004 0.000 1.015 308 V CA -0.245 62.073 62.300 0.029 0.000 0.834 308 V CB 1.621 33.469 31.823 0.042 0.000 1.009 308 V HN 1.046 nan 8.190 nan 0.000 0.428 309 T N 3.313 117.863 114.554 -0.006 0.000 2.922 309 T HA 0.739 5.120 4.350 0.052 0.000 0.281 309 T C -0.608 174.077 174.700 -0.024 0.000 1.005 309 T CA -0.731 61.354 62.100 -0.025 0.000 0.982 309 T CB 2.245 71.102 68.868 -0.019 0.000 1.158 309 T HN 0.731 nan 8.240 nan 0.000 0.566 310 E N 0.626 120.808 120.200 -0.031 0.000 2.343 310 E HA 0.309 4.691 4.350 0.052 0.000 0.286 310 E C -1.728 174.870 176.600 -0.004 0.000 0.915 310 E CA -0.624 55.766 56.400 -0.018 0.000 0.784 310 E CB 1.619 31.291 29.700 -0.046 0.000 1.251 310 E HN 0.428 nan 8.360 nan 0.000 0.407 311 Q N 2.911 122.729 119.800 0.030 0.000 2.377 311 Q HA 0.367 4.739 4.340 0.052 0.000 0.249 311 Q C -1.236 174.812 176.000 0.081 0.000 1.005 311 Q CA -0.134 55.702 55.803 0.055 0.000 0.912 311 Q CB 1.015 29.807 28.738 0.090 0.000 1.223 311 Q HN 0.510 nan 8.270 nan 0.000 0.459 312 S N 1.978 117.703 115.700 0.043 0.000 2.786 312 S HA 0.840 5.341 4.470 0.052 0.000 0.307 312 S C 0.478 175.080 174.600 0.004 0.000 1.121 312 S CA -0.563 57.658 58.200 0.035 0.000 0.975 312 S CB 1.068 64.255 63.200 -0.021 0.000 1.220 312 S HN 1.383 nan 8.310 nan 0.000 0.550 313 G N 0.198 108.967 108.800 -0.051 0.000 2.338 313 G HA2 -0.159 3.832 3.960 0.052 0.000 0.296 313 G HA3 -0.159 3.832 3.960 0.052 0.000 0.296 313 G C -0.292 174.543 174.900 -0.109 0.000 1.040 313 G CA -0.031 44.990 45.100 -0.131 0.000 1.004 313 G HN 0.634 nan 8.290 nan 0.000 0.509 314 I N 2.231 122.728 120.570 -0.121 0.000 2.310 314 I HA 0.213 4.414 4.170 0.052 0.000 0.287 314 I C 0.873 176.933 176.117 -0.096 0.000 1.073 314 I CA -0.993 60.260 61.300 -0.078 0.000 1.216 314 I CB -0.007 37.865 38.000 -0.214 0.000 1.415 314 I HN 0.217 nan 8.210 nan 0.000 0.480 315 H N 6.344 125.437 119.070 0.039 0.000 2.848 315 H HA 0.256 4.843 4.556 0.052 0.000 0.341 315 H C 0.073 175.438 175.328 0.061 0.000 1.060 315 H CA 0.222 56.299 56.048 0.048 0.000 1.444 315 H CB 1.708 31.499 29.762 0.049 0.000 1.446 315 H HN 0.412 nan 8.280 nan 0.000 0.583 316 I N 4.661 125.322 120.570 0.152 0.000 2.291 316 I HA 0.091 4.293 4.170 0.052 0.000 0.290 316 I C 0.401 176.572 176.117 0.089 0.000 1.050 316 I CA -0.329 61.049 61.300 0.130 0.000 1.245 316 I CB 0.526 38.605 38.000 0.131 0.000 1.405 316 I HN 0.248 nan 8.210 nan 0.000 0.478 317 V N 2.780 122.733 119.914 0.066 0.000 3.141 317 V HA 0.757 4.909 4.120 0.052 0.000 0.312 317 V C 0.471 176.598 176.094 0.055 0.000 1.157 317 V CA -0.510 61.804 62.300 0.023 0.000 1.041 317 V CB 1.820 33.613 31.823 -0.049 0.000 1.071 317 V HN 0.605 nan 8.190 nan 0.000 0.441 318 A N 0.886 123.719 122.820 0.021 0.000 2.132 318 A HA 0.587 4.939 4.320 0.052 0.000 0.213 318 A C 1.160 178.776 177.584 0.054 0.000 1.154 318 A CA 0.975 53.035 52.037 0.039 0.000 0.753 318 A CB -0.266 18.725 19.000 -0.015 0.000 0.826 318 A HN 1.647 nan 8.150 nan 0.000 0.469 319 S N -1.827 113.850 115.700 -0.038 0.000 2.550 319 S HA 0.525 5.026 4.470 0.052 0.000 0.270 319 S C -2.886 171.423 174.600 -0.485 0.000 1.145 319 S CA -0.859 57.253 58.200 -0.147 0.000 0.852 319 S CB 1.599 64.719 63.200 -0.133 0.000 1.119 319 S HN -0.075 nan 8.310 nan 0.000 0.465 320 P HA 0.216 nan 4.420 nan 0.000 0.245 320 P C -0.868 175.913 177.300 -0.865 0.000 1.212 320 P CA 0.689 62.952 63.100 -1.395 0.000 0.774 320 P CB -0.189 30.523 31.700 -1.648 0.000 0.999 321 Y N -1.149 118.965 120.300 -0.310 0.000 2.602 321 Y HA 0.620 5.201 4.550 0.052 0.000 0.342 321 Y C 0.382 176.135 175.900 -0.246 0.000 1.029 321 Y CA -1.278 56.681 58.100 -0.235 0.000 1.080 321 Y CB 1.264 39.616 38.460 -0.179 0.000 1.284 321 Y HN -0.309 nan 8.280 nan 0.000 0.485 322 Q N 1.180 120.923 119.800 -0.095 0.000 2.331 322 Q HA 0.613 4.985 4.340 0.052 0.000 0.272 322 Q C -1.466 174.228 176.000 -0.509 0.000 1.062 322 Q CA -0.588 55.029 55.803 -0.310 0.000 0.806 322 Q CB 3.022 31.565 28.738 -0.325 0.000 1.312 322 Q HN 0.572 nan 8.270 nan 0.000 0.431 323 I N 2.828 123.052 120.570 -0.577 0.000 2.392 323 I HA 0.383 4.585 4.170 0.052 0.000 0.295 323 I C -0.505 175.083 176.117 -0.882 0.000 0.985 323 I CA -0.645 60.281 61.300 -0.624 0.000 1.221 323 I CB 0.918 38.640 38.000 -0.463 0.000 1.366 323 I HN 0.486 nan 8.210 nan 0.000 0.467 324 H N 5.784 124.603 119.070 -0.418 0.000 2.690 324 H HA 0.333 4.921 4.556 0.052 0.000 0.368 324 H C -0.807 174.296 175.328 -0.376 0.000 1.150 324 H CA -0.568 55.291 56.048 -0.316 0.000 1.174 324 H CB 2.053 31.811 29.762 -0.008 0.000 1.684 324 H HN 0.420 nan 8.280 nan 0.000 0.538 325 F N 0.432 120.485 119.950 0.171 0.000 2.708 325 F HA 0.044 4.602 4.527 0.052 0.000 0.300 325 F C 2.029 177.866 175.800 0.062 0.000 1.118 325 F CA -0.229 57.830 58.000 0.100 0.000 1.307 325 F CB 0.062 39.096 39.000 0.056 0.000 0.986 325 F HN 0.477 nan 8.300 nan 0.000 0.522 326 T N -3.355 111.306 114.554 0.177 0.000 3.035 326 T HA -0.095 4.286 4.350 0.052 0.000 0.268 326 T C 1.568 176.209 174.700 -0.099 0.000 1.109 326 T CA 1.016 63.127 62.100 0.018 0.000 1.119 326 T CB -0.106 68.726 68.868 -0.060 0.000 0.900 326 T HN 0.227 nan 8.240 nan 0.000 0.503 327 K N 0.346 120.729 120.400 -0.029 0.000 2.358 327 K HA 0.231 4.582 4.320 0.052 0.000 0.200 327 K C 0.407 177.036 176.600 0.048 0.000 1.030 327 K CA -0.060 56.176 56.287 -0.086 0.000 1.097 327 K CB 0.823 33.294 32.500 -0.048 0.000 0.862 327 K HN 0.209 nan 8.250 nan 0.000 0.534 328 T N 1.540 116.152 114.554 0.097 0.000 2.912 328 T HA 0.383 4.764 4.350 0.052 0.000 0.288 328 T C -2.818 171.960 174.700 0.131 0.000 1.030 328 T CA -2.535 59.633 62.100 0.113 0.000 1.020 328 T CB 1.411 70.368 68.868 0.147 0.000 1.056 328 T HN -0.224 nan 8.240 nan 0.000 0.480 329 P HA 0.282 nan 4.420 nan 0.000 0.271 329 P C 0.020 177.449 177.300 0.216 0.000 1.216 329 P CA -0.378 62.862 63.100 0.233 0.000 0.776 329 P CB 0.452 32.337 31.700 0.309 0.000 0.881 330 K N 1.688 122.136 120.400 0.080 0.000 2.476 330 K HA 0.130 4.481 4.320 0.052 0.000 0.196 330 K C -0.264 176.061 176.600 -0.459 0.000 1.025 330 K CA 0.288 56.441 56.287 -0.223 0.000 1.138 330 K CB -0.215 32.064 32.500 -0.368 0.000 0.860 330 K HN 0.532 nan 8.250 nan 0.000 0.515 331 Y N 0.063 120.448 120.300 0.142 0.000 2.524 331 Y HA 0.395 4.976 4.550 0.052 0.000 0.347 331 Y C -0.092 175.935 175.900 0.213 0.000 1.005 331 Y CA -1.746 56.450 58.100 0.160 0.000 1.025 331 Y CB 1.496 40.039 38.460 0.139 0.000 1.275 331 Y HN -0.031 nan 8.280 nan 0.000 0.460 332 F N -0.911 119.102 119.950 0.106 0.000 2.631 332 F HA 0.915 5.474 4.527 0.052 0.000 0.328 332 F C -1.502 174.316 175.800 0.030 0.000 1.067 332 F CA -1.588 56.422 58.000 0.017 0.000 0.969 332 F CB 1.598 40.450 39.000 -0.247 0.000 1.332 332 F HN 0.124 nan 8.300 nan 0.000 0.490 333 K N 2.166 122.537 120.400 -0.048 0.000 2.449 333 K HA 0.439 4.790 4.320 0.052 0.000 0.257 333 K C -2.853 173.542 176.600 -0.341 0.000 0.989 333 K CA -1.908 54.164 56.287 -0.358 0.000 0.916 333 K CB 1.227 33.587 32.500 -0.233 0.000 1.136 333 K HN 0.239 nan 8.250 nan 0.000 0.439 334 P HA -0.071 nan 4.420 nan 0.000 0.261 334 P C 0.784 177.992 177.300 -0.153 0.000 1.173 334 P CA 1.100 64.105 63.100 -0.157 0.000 0.760 334 P CB 0.599 32.193 31.700 -0.177 0.000 0.783 335 G N 1.755 110.545 108.800 -0.016 0.000 2.179 335 G HA2 -0.277 3.714 3.960 0.052 0.000 0.260 335 G HA3 -0.277 3.714 3.960 0.052 0.000 0.260 335 G C 0.039 174.926 174.900 -0.020 0.000 0.977 335 G CA -0.044 45.054 45.100 -0.004 0.000 0.641 335 G HN 0.488 nan 8.290 nan 0.000 0.533 336 M N 0.331 119.898 119.600 -0.055 0.000 2.535 336 M HA 0.427 4.938 4.480 0.052 0.000 0.314 336 M C -2.527 173.713 176.300 -0.100 0.000 1.153 336 M CA -2.120 53.123 55.300 -0.094 0.000 0.924 336 M CB 2.188 34.691 32.600 -0.163 0.000 1.710 336 M HN -0.166 nan 8.290 nan 0.000 0.451 337 P HA -0.081 nan 4.420 nan 0.000 0.262 337 P C -1.634 175.592 177.300 -0.124 0.000 1.182 337 P CA 0.306 63.350 63.100 -0.095 0.000 0.761 337 P CB 0.066 31.709 31.700 -0.095 0.000 0.795 338 Y N 2.548 122.756 120.300 -0.152 0.000 2.320 338 Y HA 0.239 4.820 4.550 0.052 0.000 0.334 338 Y C 0.265 176.109 175.900 -0.093 0.000 1.055 338 Y CA -0.637 57.392 58.100 -0.119 0.000 1.143 338 Y CB 1.057 39.442 38.460 -0.124 0.000 1.193 338 Y HN 0.344 nan 8.280 nan 0.000 0.477 339 E N 6.766 126.544 120.200 -0.703 0.000 1.993 339 E HA 0.153 4.534 4.350 0.052 0.000 0.271 339 E C -1.322 174.781 176.600 -0.828 0.000 1.008 339 E CA -0.708 55.356 56.400 -0.560 0.000 0.814 339 E CB 0.709 30.257 29.700 -0.253 0.000 1.098 339 E HN 0.487 nan 8.360 nan 0.000 0.407 340 L N 3.526 124.376 121.223 -0.622 0.000 2.313 340 L HA 0.167 4.538 4.340 0.052 0.000 0.282 340 L C -0.389 176.403 176.870 -0.130 0.000 1.092 340 L CA 0.389 55.026 54.840 -0.337 0.000 0.831 340 L CB 1.005 42.991 42.059 -0.122 0.000 1.159 340 L HN 0.217 nan 8.230 nan 0.000 0.442 341 T N 5.308 119.842 114.554 -0.034 0.000 2.947 341 T HA 0.383 4.764 4.350 0.052 0.000 0.337 341 T C -0.234 174.552 174.700 0.144 0.000 1.139 341 T CA -0.420 61.702 62.100 0.038 0.000 0.992 341 T CB 0.505 69.395 68.868 0.036 0.000 1.043 341 T HN 0.337 nan 8.240 nan 0.000 0.498 342 V N 4.414 124.405 119.914 0.128 0.000 2.488 342 V HA 0.259 4.410 4.120 0.052 0.000 0.277 342 V C -0.414 175.763 176.094 0.139 0.000 1.046 342 V CA -0.790 61.592 62.300 0.136 0.000 0.986 342 V CB 0.023 31.890 31.823 0.074 0.000 0.989 342 V HN 0.716 nan 8.190 nan 0.000 0.475 343 Y N 5.407 125.693 120.300 -0.022 0.000 2.328 343 Y HA 0.652 5.234 4.550 0.053 0.000 0.337 343 Y C -0.461 175.419 175.900 -0.033 0.000 0.966 343 Y CA -1.175 56.922 58.100 -0.004 0.000 1.136 343 Y CB 1.648 40.135 38.460 0.046 0.000 1.170 343 Y HN 0.399 nan 8.280 nan 0.000 0.470 344 V N 6.412 126.084 119.914 -0.402 0.000 2.409 344 V HA 0.530 4.682 4.120 0.052 0.000 0.291 344 V C -0.125 175.660 176.094 -0.516 0.000 1.020 344 V CA -0.467 61.568 62.300 -0.441 0.000 0.848 344 V CB 1.559 33.179 31.823 -0.338 0.000 0.990 344 V HN 0.884 nan 8.190 nan 0.000 0.430 345 T N 1.169 115.481 114.554 -0.404 0.000 2.930 345 T HA 0.535 4.916 4.350 0.052 0.000 0.290 345 T C -0.214 174.455 174.700 -0.051 0.000 1.052 345 T CA -0.924 61.031 62.100 -0.242 0.000 1.017 345 T CB 1.741 70.499 68.868 -0.184 0.000 1.137 345 T HN 0.410 nan 8.240 nan 0.000 0.511 346 N N 1.625 120.336 118.700 0.017 0.000 2.381 346 N HA 0.259 5.030 4.740 0.052 0.000 0.254 346 N C -1.728 173.763 175.510 -0.032 0.000 1.264 346 N CA -1.734 51.350 53.050 0.057 0.000 0.942 346 N CB 0.605 39.150 38.487 0.096 0.000 1.190 346 N HN 0.428 nan 8.380 nan 0.000 0.495 347 P HA -0.120 nan 4.420 nan 0.000 0.218 347 P C 0.282 177.351 177.300 -0.386 0.000 1.148 347 P CA 1.312 64.263 63.100 -0.247 0.000 0.822 347 P CB 0.094 31.683 31.700 -0.184 0.000 0.784 348 D N -2.566 117.770 120.400 -0.107 0.000 2.349 348 D HA 0.123 4.794 4.640 0.052 0.000 0.224 348 D C 1.446 177.762 176.300 0.026 0.000 1.029 348 D CA 0.750 54.763 54.000 0.021 0.000 0.879 348 D CB -0.664 40.237 40.800 0.168 0.000 0.906 348 D HN 0.225 nan 8.370 nan 0.000 0.528 349 G N -0.149 108.651 108.800 -0.000 0.000 2.238 349 G HA2 -0.258 3.734 3.960 0.052 0.000 0.217 349 G HA3 -0.258 3.734 3.960 0.052 0.000 0.217 349 G C 0.474 175.407 174.900 0.055 0.000 0.996 349 G CA 0.082 45.198 45.100 0.026 0.000 0.632 349 G HN 0.763 nan 8.290 nan 0.000 0.503 350 S N 1.224 116.961 115.700 0.062 0.000 2.576 350 S HA 0.567 5.068 4.470 0.052 0.000 0.272 350 S C -2.047 172.589 174.600 0.060 0.000 1.352 350 S CA -0.693 57.554 58.200 0.078 0.000 1.021 350 S CB 1.371 64.620 63.200 0.081 0.000 0.887 350 S HN 0.234 nan 8.310 nan 0.000 0.542 351 P HA 0.386 nan 4.420 nan 0.000 0.272 351 P C -1.180 176.135 177.300 0.026 0.000 1.230 351 P CA -0.284 62.857 63.100 0.067 0.000 0.788 351 P CB 0.412 32.185 31.700 0.122 0.000 0.949 352 A N 1.513 124.314 122.820 -0.033 0.000 2.410 352 A HA 0.673 5.024 4.320 0.052 0.000 0.289 352 A C -0.233 177.306 177.584 -0.075 0.000 1.200 352 A CA -0.563 51.454 52.037 -0.034 0.000 0.751 352 A CB 0.554 19.493 19.000 -0.101 0.000 1.161 352 A HN 0.524 nan 8.150 nan 0.000 0.459 353 A N 1.608 124.418 122.820 -0.016 0.000 2.271 353 A HA 0.636 4.987 4.320 0.052 0.000 0.288 353 A C 0.562 178.113 177.584 -0.055 0.000 1.094 353 A CA 0.033 51.981 52.037 -0.149 0.000 0.828 353 A CB -0.360 18.482 19.000 -0.265 0.000 1.091 353 A HN 1.671 nan 8.150 nan 0.000 0.493 354 H N -2.319 116.732 119.070 -0.032 0.000 2.822 354 H HA -0.141 4.446 4.556 0.052 0.000 0.295 354 H C -0.399 174.866 175.328 -0.104 0.000 1.151 354 H CA 0.553 56.571 56.048 -0.050 0.000 1.151 354 H CB -2.291 27.462 29.762 -0.016 0.000 1.343 354 H HN 0.295 nan 8.280 nan 0.000 0.382 355 V N 1.381 121.249 119.914 -0.076 0.000 2.348 355 V HA 0.267 4.418 4.120 0.052 0.000 0.270 355 V C -1.836 174.171 176.094 -0.145 0.000 1.037 355 V CA -1.708 60.502 62.300 -0.149 0.000 0.872 355 V CB 1.303 32.913 31.823 -0.356 0.000 1.002 355 V HN 0.013 nan 8.190 nan 0.000 0.464 356 P HA 0.251 nan 4.420 nan 0.000 0.271 356 P C -0.601 176.662 177.300 -0.062 0.000 1.216 356 P CA 0.113 63.161 63.100 -0.086 0.000 0.771 356 P CB 0.957 32.608 31.700 -0.082 0.000 0.864 357 V N 1.607 121.494 119.914 -0.045 0.000 3.001 357 V HA 0.905 5.056 4.120 0.052 0.000 0.314 357 V C -0.370 175.726 176.094 0.003 0.000 1.099 357 V CA -1.199 61.086 62.300 -0.025 0.000 0.989 357 V CB 2.142 33.946 31.823 -0.033 0.000 1.040 357 V HN 0.445 nan 8.190 nan 0.000 0.434 358 V N -0.783 119.143 119.914 0.021 0.000 3.012 358 V HA 0.843 4.995 4.120 0.052 0.000 0.307 358 V C -0.482 175.646 176.094 0.056 0.000 1.166 358 V CA -0.110 62.214 62.300 0.039 0.000 0.974 358 V CB 1.594 33.442 31.823 0.040 0.000 1.040 358 V HN 1.369 nan 8.190 nan 0.000 0.428 359 S N 1.789 117.532 115.700 0.073 0.000 2.577 359 S HA 0.391 4.892 4.470 0.052 0.000 0.294 359 S C 0.701 175.356 174.600 0.092 0.000 1.161 359 S CA -0.326 57.935 58.200 0.102 0.000 1.143 359 S CB 0.743 64.015 63.200 0.120 0.000 0.991 359 S HN 0.909 nan 8.310 nan 0.000 0.475 360 E N 3.075 123.302 120.200 0.044 0.000 2.118 360 E HA -0.170 4.211 4.350 0.052 0.000 0.195 360 E C 1.968 178.473 176.600 -0.159 0.000 0.992 360 E CA 1.378 57.765 56.400 -0.021 0.000 0.804 360 E CB -0.062 29.631 29.700 -0.010 0.000 0.741 360 E HN 0.809 nan 8.360 nan 0.000 0.458 361 A N -0.321 122.424 122.820 -0.126 0.000 2.168 361 A HA -0.047 4.304 4.320 0.052 0.000 0.215 361 A C 1.224 178.427 177.584 -0.634 0.000 1.152 361 A CA 0.729 52.556 52.037 -0.350 0.000 0.716 361 A CB -0.131 18.688 19.000 -0.302 0.000 0.794 361 A HN 0.194 nan 8.150 nan 0.000 0.465 362 F N -2.374 117.410 119.950 -0.278 0.000 2.746 362 F HA 0.233 4.792 4.527 0.052 0.000 0.320 362 F C 0.549 176.275 175.800 -0.124 0.000 1.097 362 F CA -0.164 57.718 58.000 -0.198 0.000 1.195 362 F CB -0.139 38.810 39.000 -0.086 0.000 1.056 362 F HN 0.412 nan 8.300 nan 0.000 0.562 363 H N -0.823 118.317 119.070 0.118 0.000 2.776 363 H HA -0.183 4.404 4.556 0.052 0.000 0.300 363 H C 0.142 175.517 175.328 0.078 0.000 1.161 363 H CA 0.416 56.506 56.048 0.071 0.000 1.147 363 H CB -1.796 27.988 29.762 0.038 0.000 1.366 363 H HN 0.056 nan 8.280 nan 0.000 0.397 364 S N 0.972 116.772 115.700 0.165 0.000 2.475 364 S HA 0.532 5.033 4.470 0.052 0.000 0.281 364 S C 0.403 175.045 174.600 0.070 0.000 1.198 364 S CA -0.633 57.630 58.200 0.104 0.000 1.063 364 S CB 0.737 63.978 63.200 0.070 0.000 0.972 364 S HN 0.225 nan 8.310 nan 0.000 0.486 365 M N 2.627 122.256 119.600 0.049 0.000 2.535 365 M HA 0.746 5.257 4.480 0.052 0.000 0.314 365 M C 0.163 176.468 176.300 0.008 0.000 1.153 365 M CA -0.727 54.590 55.300 0.028 0.000 0.924 365 M CB 2.428 35.044 32.600 0.027 0.000 1.710 365 M HN 0.724 nan 8.290 nan 0.000 0.451 366 G N 0.438 109.235 108.800 -0.005 0.000 2.673 366 G HA2 0.659 4.650 3.960 0.052 0.000 0.292 366 G HA3 0.659 4.650 3.960 0.052 0.000 0.292 366 G C -1.777 173.103 174.900 -0.033 0.000 1.450 366 G CA -0.468 44.620 45.100 -0.019 0.000 0.837 366 G HN 0.539 nan 8.290 nan 0.000 0.505 367 T N 1.258 115.787 114.554 -0.042 0.000 2.812 367 T HA 0.582 4.963 4.350 0.052 0.000 0.282 367 T C 0.696 175.350 174.700 -0.076 0.000 0.990 367 T CA -0.225 61.840 62.100 -0.059 0.000 0.960 367 T CB 1.243 70.082 68.868 -0.048 0.000 0.948 367 T HN 1.012 nan 8.240 nan 0.000 0.438 368 T N 2.490 116.986 114.554 -0.097 0.000 2.906 368 T HA 0.376 4.757 4.350 0.052 0.000 0.320 368 T C 0.468 175.075 174.700 -0.155 0.000 1.088 368 T CA -0.415 61.621 62.100 -0.106 0.000 1.120 368 T CB 0.110 68.905 68.868 -0.121 0.000 1.000 368 T HN 0.400 nan 8.240 nan 0.000 0.550 369 L N 1.636 122.779 121.223 -0.134 0.000 2.585 369 L HA 0.406 4.777 4.340 0.052 0.000 0.260 369 L C 2.361 179.124 176.870 -0.178 0.000 1.085 369 L CA -0.703 54.032 54.840 -0.174 0.000 0.913 369 L CB 0.332 42.327 42.059 -0.106 0.000 1.638 369 L HN 0.896 nan 8.230 nan 0.000 0.531 370 S N -0.400 115.212 115.700 -0.146 0.000 2.420 370 S HA -0.191 4.310 4.470 0.052 0.000 0.237 370 S C 0.940 175.522 174.600 -0.032 0.000 1.023 370 S CA 1.490 59.635 58.200 -0.092 0.000 0.991 370 S CB -0.604 62.568 63.200 -0.046 0.000 0.792 370 S HN 0.830 nan 8.310 nan 0.000 0.488 371 D N -0.208 120.184 120.400 -0.014 0.000 2.388 371 D HA 0.293 4.964 4.640 0.052 0.000 0.221 371 D C 1.252 177.631 176.300 0.132 0.000 1.133 371 D CA 0.312 54.340 54.000 0.047 0.000 0.831 371 D CB -0.523 40.287 40.800 0.017 0.000 0.962 371 D HN 0.572 nan 8.370 nan 0.000 0.502 372 G N 0.588 109.427 108.800 0.066 0.000 2.148 372 G HA2 -0.263 3.728 3.960 0.052 0.000 0.254 372 G HA3 -0.263 3.728 3.960 0.052 0.000 0.254 372 G C 0.364 175.346 174.900 0.138 0.000 0.981 372 G CA 0.653 45.795 45.100 0.070 0.000 0.670 372 G HN 0.750 nan 8.290 nan 0.000 0.528 373 T N -1.935 112.688 114.554 0.114 0.000 2.859 373 T HA 0.859 5.241 4.350 0.052 0.000 0.281 373 T C -0.157 174.553 174.700 0.018 0.000 1.005 373 T CA 0.163 62.327 62.100 0.107 0.000 1.025 373 T CB 2.540 71.459 68.868 0.085 0.000 0.977 373 T HN 1.726 nan 8.240 nan 0.000 0.458 374 A N 2.252 125.082 122.820 0.015 0.000 2.359 374 A HA 0.698 5.050 4.320 0.052 0.000 0.303 374 A C -0.374 177.202 177.584 -0.013 0.000 1.066 374 A CA -1.007 51.021 52.037 -0.015 0.000 0.730 374 A CB 1.344 20.327 19.000 -0.027 0.000 1.211 374 A HN 0.888 nan 8.150 nan 0.000 0.439 375 K N 3.043 123.422 120.400 -0.034 0.000 2.240 375 K HA 0.646 4.997 4.320 0.052 0.000 0.271 375 K C -1.341 175.225 176.600 -0.057 0.000 1.018 375 K CA -0.320 55.936 56.287 -0.053 0.000 0.874 375 K CB 0.514 32.972 32.500 -0.070 0.000 1.098 375 K HN 0.695 nan 8.250 nan 0.000 0.458 376 L N 5.961 127.143 121.223 -0.069 0.000 2.325 376 L HA 0.438 4.809 4.340 0.052 0.000 0.281 376 L C -0.143 176.667 176.870 -0.100 0.000 1.004 376 L CA -1.156 53.646 54.840 -0.063 0.000 0.823 376 L CB 1.443 43.477 42.059 -0.041 0.000 1.236 376 L HN 0.514 nan 8.230 nan 0.000 0.415 377 I N 4.141 124.667 120.570 -0.074 0.000 2.471 377 I HA 0.197 4.398 4.170 0.052 0.000 0.286 377 I C 0.127 176.208 176.117 -0.061 0.000 1.079 377 I CA -0.061 61.192 61.300 -0.078 0.000 1.398 377 I CB 1.055 39.028 38.000 -0.047 0.000 1.403 377 I HN 0.383 nan 8.210 nan 0.000 0.530 378 L N 6.973 128.147 121.223 -0.083 0.000 2.313 378 L HA 0.443 4.815 4.340 0.052 0.000 0.268 378 L C -0.079 176.794 176.870 0.004 0.000 1.010 378 L CA -0.481 54.308 54.840 -0.085 0.000 0.814 378 L CB 1.276 43.166 42.059 -0.283 0.000 1.304 378 L HN 0.489 nan 8.230 nan 0.000 0.441 379 N N 0.787 119.544 118.700 0.095 0.000 2.399 379 N HA 0.593 5.365 4.740 0.052 0.000 0.284 379 N C -1.448 174.151 175.510 0.147 0.000 1.025 379 N CA -0.530 52.584 53.050 0.106 0.000 0.885 379 N CB 1.580 40.127 38.487 0.101 0.000 1.339 379 N HN 0.261 nan 8.380 nan 0.000 0.487 380 I N 2.376 122.998 120.570 0.086 0.000 2.377 380 I HA 0.425 4.626 4.170 0.052 0.000 0.293 380 I C -2.016 174.143 176.117 0.070 0.000 0.987 380 I CA -2.714 58.628 61.300 0.071 0.000 1.185 380 I CB 0.531 38.556 38.000 0.042 0.000 1.341 380 I HN 0.287 nan 8.210 nan 0.000 0.455 381 P HA -0.019 nan 4.420 nan 0.000 0.263 381 P C 0.931 178.276 177.300 0.075 0.000 1.175 381 P CA -0.195 62.936 63.100 0.052 0.000 0.761 381 P CB 0.707 32.427 31.700 0.033 0.000 0.794 382 L N 3.329 124.589 121.223 0.062 0.000 2.265 382 L HA -0.139 4.232 4.340 0.052 0.000 0.215 382 L C 0.775 177.693 176.870 0.081 0.000 1.117 382 L CA 1.800 56.679 54.840 0.066 0.000 0.782 382 L CB -0.675 41.417 42.059 0.055 0.000 0.914 382 L HN 0.400 nan 8.230 nan 0.000 0.441 383 N N -0.672 118.076 118.700 0.079 0.000 2.480 383 N HA 0.354 5.126 4.740 0.052 0.000 0.281 383 N C -0.411 175.158 175.510 0.098 0.000 1.381 383 N CA 0.282 53.381 53.050 0.082 0.000 0.903 383 N CB 0.145 38.667 38.487 0.059 0.000 1.274 383 N HN 0.152 nan 8.380 nan 0.000 0.505 384 A N 0.148 123.056 122.820 0.147 0.000 2.253 384 A HA 0.372 4.723 4.320 0.052 0.000 0.316 384 A C 0.641 178.426 177.584 0.334 0.000 1.327 384 A CA -0.524 51.620 52.037 0.177 0.000 0.917 384 A CB 0.786 19.852 19.000 0.111 0.000 1.162 384 A HN 0.239 nan 8.150 nan 0.000 0.535 385 Q N 0.648 120.590 119.800 0.237 0.000 2.384 385 Q HA 0.146 4.517 4.340 0.052 0.000 0.207 385 Q C -0.059 176.112 176.000 0.285 0.000 0.904 385 Q CA 0.525 56.470 55.803 0.237 0.000 0.933 385 Q CB 0.795 29.605 28.738 0.120 0.000 1.077 385 Q HN 0.653 nan 8.270 nan 0.000 0.522 386 S N 0.315 116.143 115.700 0.213 0.000 2.677 386 S HA 0.497 4.998 4.470 0.052 0.000 0.283 386 S C -1.876 172.701 174.600 -0.038 0.000 1.159 386 S CA -0.594 57.675 58.200 0.116 0.000 1.001 386 S CB 0.824 64.058 63.200 0.058 0.000 1.032 386 S HN 0.144 nan 8.310 nan 0.000 0.487 387 L N 7.082 128.194 121.223 -0.185 0.000 2.349 387 L HA 0.770 5.141 4.340 0.052 0.000 0.278 387 L C -2.746 173.971 176.870 -0.256 0.000 0.996 387 L CA -1.663 52.970 54.840 -0.345 0.000 0.825 387 L CB 1.899 43.460 42.059 -0.830 0.000 1.243 387 L HN 0.387 nan 8.230 nan 0.000 0.412 388 P HA 0.564 nan 4.420 nan 0.000 0.296 388 P C -1.221 176.029 177.300 -0.083 0.000 1.301 388 P CA -0.297 62.734 63.100 -0.115 0.000 0.862 388 P CB 1.434 33.099 31.700 -0.058 0.000 1.046 389 I N 1.383 121.868 120.570 -0.141 0.000 2.533 389 I HA 0.390 4.591 4.170 0.052 0.000 0.290 389 I C -0.375 175.707 176.117 -0.059 0.000 1.056 389 I CA -0.388 60.839 61.300 -0.120 0.000 1.057 389 I CB 2.558 40.374 38.000 -0.306 0.000 1.240 389 I HN 0.099 nan 8.210 nan 0.000 0.423 390 T N 5.158 119.743 114.554 0.052 0.000 2.812 390 T HA 0.568 4.949 4.350 0.052 0.000 0.282 390 T C -0.612 174.172 174.700 0.140 0.000 0.990 390 T CA -0.406 61.759 62.100 0.108 0.000 0.960 390 T CB 1.923 70.835 68.868 0.073 0.000 0.948 390 T HN 0.190 nan 8.240 nan 0.000 0.438 391 V N 4.964 125.003 119.914 0.209 0.000 2.604 391 V HA 0.720 4.871 4.120 0.052 0.000 0.305 391 V C -0.063 176.074 176.094 0.072 0.000 1.043 391 V CA -0.963 61.428 62.300 0.152 0.000 0.888 391 V CB 2.013 33.966 31.823 0.217 0.000 0.995 391 V HN 0.902 nan 8.190 nan 0.000 0.429 392 R N 1.516 122.040 120.500 0.039 0.000 2.888 392 R HA 0.814 5.185 4.340 0.052 0.000 0.264 392 R C -0.419 175.885 176.300 0.006 0.000 1.045 392 R CA -0.662 55.446 56.100 0.012 0.000 0.962 392 R CB 1.706 32.017 30.300 0.019 0.000 1.210 392 R HN 0.617 nan 8.270 nan 0.000 0.479 393 T N -0.876 113.685 114.554 0.011 0.000 2.847 393 T HA 0.285 4.666 4.350 0.052 0.000 0.279 393 T C 0.047 174.779 174.700 0.053 0.000 0.984 393 T CA -0.718 61.397 62.100 0.025 0.000 0.988 393 T CB 0.718 69.630 68.868 0.073 0.000 1.040 393 T HN 0.720 nan 8.240 nan 0.000 0.528 394 N N -0.331 118.405 118.700 0.060 0.000 2.651 394 N HA 0.103 4.875 4.740 0.052 0.000 0.277 394 N C -0.983 174.576 175.510 0.080 0.000 1.787 394 N CA -0.387 52.701 53.050 0.063 0.000 0.818 394 N CB 0.082 38.586 38.487 0.028 0.000 1.316 394 N HN 0.721 nan 8.380 nan 0.000 0.503 395 H N -0.581 118.533 119.070 0.075 0.000 2.707 395 H HA 0.245 4.832 4.556 0.052 0.000 0.359 395 H C 1.229 176.599 175.328 0.070 0.000 1.113 395 H CA 1.333 57.438 56.048 0.095 0.000 1.422 395 H CB 1.379 31.258 29.762 0.196 0.000 1.443 395 H HN 0.529 nan 8.280 nan 0.000 0.591 396 G N 2.504 111.431 108.800 0.212 0.000 2.396 396 G HA2 -0.178 3.813 3.960 0.052 0.000 0.214 396 G HA3 -0.178 3.813 3.960 0.052 0.000 0.214 396 G C 0.920 175.947 174.900 0.212 0.000 1.166 396 G CA 0.241 45.440 45.100 0.166 0.000 0.793 396 G HN 0.611 nan 8.290 nan 0.000 0.533 397 D N 0.164 120.770 120.400 0.343 0.000 2.378 397 D HA 0.048 4.719 4.640 0.052 0.000 0.227 397 D C 0.715 177.068 176.300 0.088 0.000 1.012 397 D CA 0.328 54.425 54.000 0.161 0.000 0.905 397 D CB 0.409 41.272 40.800 0.105 0.000 0.895 397 D HN 0.217 nan 8.370 nan 0.000 0.532 398 L N 1.398 122.693 121.223 0.119 0.000 2.322 398 L HA 0.325 4.696 4.340 0.052 0.000 0.281 398 L C -2.207 174.686 176.870 0.038 0.000 1.014 398 L CA -1.911 52.962 54.840 0.056 0.000 0.815 398 L CB 2.052 44.155 42.059 0.073 0.000 1.247 398 L HN -0.331 nan 8.230 nan 0.000 0.421 399 P HA 0.120 nan 4.420 nan 0.000 0.270 399 P C 0.331 177.618 177.300 -0.023 0.000 1.223 399 P CA -0.467 62.616 63.100 -0.028 0.000 0.785 399 P CB 0.646 32.301 31.700 -0.074 0.000 0.923 400 R N 1.581 122.069 120.500 -0.019 0.000 2.091 400 R HA -0.167 4.205 4.340 0.052 0.000 0.238 400 R C 1.777 178.057 176.300 -0.034 0.000 1.136 400 R CA 1.722 57.814 56.100 -0.015 0.000 0.959 400 R CB -0.568 29.725 30.300 -0.012 0.000 0.856 400 R HN 0.616 nan 8.270 nan 0.000 0.437 401 E N -0.158 120.007 120.200 -0.058 0.000 2.136 401 E HA -0.214 4.167 4.350 0.052 0.000 0.202 401 E C 1.598 178.144 176.600 -0.091 0.000 1.019 401 E CA 1.233 57.584 56.400 -0.080 0.000 0.819 401 E CB 0.046 29.677 29.700 -0.116 0.000 0.739 401 E HN 0.120 nan 8.360 nan 0.000 0.458 402 R N 0.518 120.957 120.500 -0.102 0.000 2.317 402 R HA 0.108 4.479 4.340 0.052 0.000 0.208 402 R C 0.308 176.574 176.300 -0.057 0.000 0.914 402 R CA 0.203 56.239 56.100 -0.106 0.000 1.060 402 R CB 0.125 30.339 30.300 -0.143 0.000 1.015 402 R HN 0.222 nan 8.270 nan 0.000 0.498 403 Q N 0.520 120.308 119.800 -0.019 0.000 2.340 403 Q HA 0.405 4.776 4.340 0.052 0.000 0.249 403 Q C -0.131 175.873 176.000 0.005 0.000 0.957 403 Q CA -0.121 55.699 55.803 0.027 0.000 0.882 403 Q CB 1.420 30.182 28.738 0.039 0.000 1.235 403 Q HN 0.047 nan 8.270 nan 0.000 0.439 404 A N 1.576 124.413 122.820 0.028 0.000 2.279 404 A HA 0.640 4.992 4.320 0.052 0.000 0.303 404 A C -0.024 177.539 177.584 -0.036 0.000 1.108 404 A CA -0.220 51.804 52.037 -0.021 0.000 0.830 404 A CB 1.324 20.310 19.000 -0.023 0.000 1.106 404 A HN 0.629 nan 8.150 nan 0.000 0.493 405 T N -0.210 114.309 114.554 -0.059 0.000 2.894 405 T HA 0.634 5.015 4.350 0.052 0.000 0.309 405 T C -1.150 173.512 174.700 -0.063 0.000 1.208 405 T CA -0.575 61.500 62.100 -0.043 0.000 1.016 405 T CB 1.250 70.111 68.868 -0.012 0.000 1.192 405 T HN 0.995 nan 8.240 nan 0.000 0.491 406 K N 1.357 121.741 120.400 -0.026 0.000 2.587 406 K HA 0.747 5.099 4.320 0.052 0.000 0.276 406 K C -1.717 175.028 176.600 0.242 0.000 0.956 406 K CA -0.523 55.770 56.287 0.010 0.000 0.857 406 K CB 2.093 34.466 32.500 -0.212 0.000 1.431 406 K HN 0.626 nan 8.250 nan 0.000 0.420 407 S N 2.053 117.935 115.700 0.304 0.000 2.599 407 S HA 0.836 5.338 4.470 0.052 0.000 0.287 407 S C -1.168 173.562 174.600 0.216 0.000 1.105 407 S CA -0.951 57.411 58.200 0.271 0.000 0.899 407 S CB 1.293 64.553 63.200 0.101 0.000 1.100 407 S HN 0.695 nan 8.310 nan 0.000 0.482 408 M N -0.255 119.301 119.600 -0.073 0.000 2.721 408 M HA 0.778 5.289 4.480 0.052 0.000 0.271 408 M C -1.568 174.602 176.300 -0.217 0.000 1.259 408 M CA -0.796 54.395 55.300 -0.180 0.000 0.835 408 M CB 2.049 34.367 32.600 -0.471 0.000 1.689 408 M HN 0.551 nan 8.290 nan 0.000 0.470 409 T N -0.598 113.840 114.554 -0.192 0.000 2.916 409 T HA 0.891 5.272 4.350 0.052 0.000 0.298 409 T C -0.880 173.683 174.700 -0.228 0.000 1.031 409 T CA -0.568 61.415 62.100 -0.194 0.000 0.993 409 T CB 1.717 70.516 68.868 -0.116 0.000 1.045 409 T HN 1.042 nan 8.240 nan 0.000 0.454 410 A N 4.140 126.800 122.820 -0.268 0.000 2.303 410 A HA 0.724 5.076 4.320 0.052 0.000 0.320 410 A C 0.055 177.658 177.584 0.032 0.000 1.192 410 A CA -0.940 50.958 52.037 -0.232 0.000 0.821 410 A CB 0.274 19.055 19.000 -0.365 0.000 1.188 410 A HN 0.798 nan 8.150 nan 0.000 0.492 411 I N 1.320 121.906 120.570 0.028 0.000 2.834 411 I HA 0.503 4.704 4.170 0.052 0.000 0.305 411 I C 1.027 177.314 176.117 0.283 0.000 1.008 411 I CA -0.516 60.922 61.300 0.229 0.000 1.273 411 I CB 0.941 39.039 38.000 0.163 0.000 1.432 411 I HN 0.690 nan 8.210 nan 0.000 0.557 412 A N 3.313 126.147 122.820 0.023 0.000 2.340 412 A HA 0.232 4.583 4.320 0.052 0.000 0.268 412 A C -0.691 176.863 177.584 -0.050 0.000 1.100 412 A CA -0.320 51.419 52.037 -0.497 0.000 0.803 412 A CB -0.014 18.684 19.000 -0.502 0.000 1.043 412 A HN 0.574 nan 8.150 nan 0.000 0.488 413 Y N 2.149 122.354 120.300 -0.158 0.000 2.650 413 Y HA 0.100 4.681 4.550 0.052 0.000 0.331 413 Y C 0.301 176.233 175.900 0.055 0.000 1.165 413 Y CA 0.261 58.358 58.100 -0.004 0.000 1.473 413 Y CB 0.459 38.971 38.460 0.087 0.000 1.224 413 Y HN 0.590 nan 8.280 nan 0.000 0.533 414 Q N 5.842 125.384 119.800 -0.429 0.000 2.344 414 Q HA 0.116 4.488 4.340 0.052 0.000 0.253 414 Q C 0.269 175.913 176.000 -0.594 0.000 1.050 414 Q CA -0.113 55.469 55.803 -0.368 0.000 0.912 414 Q CB 0.077 28.668 28.738 -0.245 0.000 1.258 414 Q HN 0.810 nan 8.270 nan 0.000 0.443 415 T N -0.226 114.077 114.554 -0.418 0.000 2.932 415 T HA 0.004 4.385 4.350 0.052 0.000 0.312 415 T C 0.441 174.980 174.700 -0.269 0.000 1.071 415 T CA -0.557 61.306 62.100 -0.394 0.000 1.128 415 T CB 0.832 69.476 68.868 -0.374 0.000 0.984 415 T HN 0.503 nan 8.240 nan 0.000 0.549 416 Q N 1.100 120.775 119.800 -0.208 0.000 2.263 416 Q HA 0.357 4.728 4.340 0.052 0.000 0.270 416 Q C 1.477 177.414 176.000 -0.104 0.000 1.104 416 Q CA 0.847 56.566 55.803 -0.139 0.000 0.909 416 Q CB -0.630 28.049 28.738 -0.099 0.000 1.214 416 Q HN 1.169 nan 8.270 nan 0.000 0.400 417 G N 3.122 111.866 108.800 -0.092 0.000 2.304 417 G HA2 -0.337 3.654 3.960 0.052 0.000 0.252 417 G HA3 -0.337 3.654 3.960 0.052 0.000 0.252 417 G C 0.648 175.508 174.900 -0.066 0.000 1.014 417 G CA 0.063 45.123 45.100 -0.067 0.000 0.619 417 G HN 1.755 nan 8.290 nan 0.000 0.525 418 G N -1.058 107.689 108.800 -0.089 0.000 2.145 418 G HA2 0.126 4.118 3.960 0.052 0.000 0.176 418 G HA3 0.126 4.118 3.960 0.052 0.000 0.176 418 G C 1.288 176.143 174.900 -0.075 0.000 1.013 418 G CA 1.422 46.474 45.100 -0.079 0.000 0.689 418 G HN 2.192 nan 8.290 nan 0.000 0.506 419 S N -0.470 115.174 115.700 -0.094 0.000 2.474 419 S HA 0.307 4.808 4.470 0.052 0.000 0.235 419 S C 2.382 176.932 174.600 -0.084 0.000 0.997 419 S CA 1.563 59.720 58.200 -0.072 0.000 0.949 419 S CB -0.132 63.030 63.200 -0.062 0.000 0.766 419 S HN 2.393 nan 8.310 nan 0.000 0.517 420 G N 1.215 109.914 108.800 -0.168 0.000 2.143 420 G HA2 -0.230 3.761 3.960 0.052 0.000 0.248 420 G HA3 -0.230 3.761 3.960 0.052 0.000 0.248 420 G C -0.307 174.420 174.900 -0.289 0.000 0.991 420 G CA 0.037 45.018 45.100 -0.199 0.000 0.689 420 G HN 0.543 nan 8.290 nan 0.000 0.522 421 N N 0.234 118.754 118.700 -0.301 0.000 2.426 421 N HA 0.603 5.375 4.740 0.052 0.000 0.257 421 N C -0.546 174.866 175.510 -0.165 0.000 1.002 421 N CA 0.013 53.002 53.050 -0.102 0.000 0.942 421 N CB 0.665 39.183 38.487 0.051 0.000 1.112 421 N HN 0.299 nan 8.380 nan 0.000 0.499 422 Y N 0.738 121.189 120.300 0.251 0.000 2.587 422 Y HA 0.622 5.203 4.550 0.052 0.000 0.337 422 Y C -0.067 175.983 175.900 0.249 0.000 1.065 422 Y CA -1.149 57.080 58.100 0.214 0.000 1.126 422 Y CB 1.625 40.181 38.460 0.160 0.000 1.279 422 Y HN 0.287 nan 8.280 nan 0.000 0.489 423 L N 1.509 122.910 121.223 0.297 0.000 2.422 423 L HA 0.627 4.998 4.340 0.052 0.000 0.264 423 L C -1.850 175.135 176.870 0.191 0.000 0.984 423 L CA -0.425 54.598 54.840 0.305 0.000 0.819 423 L CB 1.999 44.221 42.059 0.272 0.000 1.330 423 L HN 0.784 nan 8.230 nan 0.000 0.410 424 H N 3.015 122.129 119.070 0.074 0.000 3.018 424 H HA 0.673 5.260 4.556 0.053 0.000 0.334 424 H C -1.747 173.536 175.328 -0.076 0.000 0.983 424 H CA -0.522 55.522 56.048 -0.007 0.000 1.363 424 H CB 1.630 31.392 29.762 0.001 0.000 1.668 424 H HN 0.512 nan 8.280 nan 0.000 0.513 425 V N 3.886 123.447 119.914 -0.589 0.000 2.567 425 V HA 0.759 4.910 4.120 0.052 0.000 0.289 425 V C 0.165 175.772 176.094 -0.812 0.000 1.049 425 V CA 0.152 62.071 62.300 -0.635 0.000 0.969 425 V CB 1.168 32.718 31.823 -0.456 0.000 0.995 425 V HN 0.972 nan 8.190 nan 0.000 0.471 426 A N 5.816 128.296 122.820 -0.567 0.000 2.422 426 A HA 0.884 5.235 4.320 0.052 0.000 0.302 426 A C -1.045 176.336 177.584 -0.339 0.000 1.041 426 A CA -0.482 51.338 52.037 -0.361 0.000 0.708 426 A CB 1.342 20.270 19.000 -0.118 0.000 1.257 426 A HN 0.687 nan 8.150 nan 0.000 0.414 427 I N 3.133 123.540 120.570 -0.272 0.000 2.517 427 I HA 0.176 4.377 4.170 0.052 0.000 0.280 427 I C 1.352 177.360 176.117 -0.181 0.000 1.061 427 I CA -0.246 60.900 61.300 -0.257 0.000 1.091 427 I CB 1.987 39.805 38.000 -0.303 0.000 1.205 427 I HN 0.896 nan 8.210 nan 0.000 0.459 428 T N 0.796 115.262 114.554 -0.148 0.000 2.904 428 T HA 0.022 4.404 4.350 0.052 0.000 0.267 428 T C 1.035 175.671 174.700 -0.107 0.000 1.059 428 T CA 0.498 62.531 62.100 -0.111 0.000 1.137 428 T CB 0.076 68.891 68.868 -0.088 0.000 0.879 428 T HN 0.396 nan 8.240 nan 0.000 0.467 429 S N 2.075 117.706 115.700 -0.116 0.000 2.566 429 S HA 0.432 4.933 4.470 0.052 0.000 0.280 429 S C 0.480 175.014 174.600 -0.111 0.000 1.343 429 S CA 0.028 58.166 58.200 -0.103 0.000 1.036 429 S CB 0.647 63.786 63.200 -0.102 0.000 0.866 429 S HN 0.919 nan 8.310 nan 0.000 0.526 430 T N -1.222 113.275 114.554 -0.095 0.000 2.841 430 T HA 0.559 4.940 4.350 0.052 0.000 0.296 430 T C -0.844 173.801 174.700 -0.091 0.000 1.166 430 T CA -1.078 60.963 62.100 -0.098 0.000 1.007 430 T CB 0.878 69.698 68.868 -0.081 0.000 1.253 430 T HN 0.557 nan 8.240 nan 0.000 0.511 431 E N 0.315 120.458 120.200 -0.095 0.000 2.197 431 E HA -0.157 4.224 4.350 0.052 0.000 0.184 431 E C -0.613 175.932 176.600 -0.093 0.000 1.439 431 E CA 0.112 56.459 56.400 -0.088 0.000 0.688 431 E CB -1.302 28.358 29.700 -0.067 0.000 1.090 431 E HN 0.552 nan 8.360 nan 0.000 0.341 432 I N 1.937 122.437 120.570 -0.116 0.000 2.396 432 I HA 0.074 4.275 4.170 0.052 0.000 0.289 432 I C 0.795 176.845 176.117 -0.111 0.000 1.056 432 I CA 0.321 61.555 61.300 -0.110 0.000 1.365 432 I CB 0.487 38.416 38.000 -0.117 0.000 1.407 432 I HN 0.032 nan 8.210 nan 0.000 0.509 433 K N 7.394 127.735 120.400 -0.099 0.000 2.203 433 K HA 0.468 4.819 4.320 0.052 0.000 0.251 433 K C -2.539 173.989 176.600 -0.120 0.000 0.944 433 K CA -1.953 54.274 56.287 -0.101 0.000 0.829 433 K CB 1.094 33.550 32.500 -0.074 0.000 1.125 433 K HN 0.171 nan 8.250 nan 0.000 0.430 434 P HA -0.034 nan 4.420 nan 0.000 0.261 434 P C 0.411 177.635 177.300 -0.127 0.000 1.203 434 P CA 0.887 63.896 63.100 -0.153 0.000 0.767 434 P CB 0.298 31.923 31.700 -0.124 0.000 0.785 435 G N 2.334 111.023 108.800 -0.185 0.000 2.485 435 G HA2 -0.131 3.860 3.960 0.052 0.000 0.181 435 G HA3 -0.131 3.860 3.960 0.052 0.000 0.181 435 G C -0.109 174.749 174.900 -0.070 0.000 0.999 435 G CA -0.518 44.524 45.100 -0.096 0.000 0.721 435 G HN 0.428 nan 8.290 nan 0.000 0.486 436 D N 1.078 121.410 120.400 -0.114 0.000 2.358 436 D HA 0.478 5.149 4.640 0.052 0.000 0.244 436 D C 0.049 176.322 176.300 -0.045 0.000 1.163 436 D CA 0.036 53.997 54.000 -0.065 0.000 0.945 436 D CB 0.471 41.227 40.800 -0.074 0.000 1.152 436 D HN 0.126 nan 8.370 nan 0.000 0.451 437 N N 0.893 119.595 118.700 0.003 0.000 2.407 437 N HA 0.284 5.055 4.740 0.052 0.000 0.277 437 N C -1.169 174.332 175.510 -0.014 0.000 0.995 437 N CA -0.556 52.512 53.050 0.030 0.000 0.903 437 N CB 1.517 40.043 38.487 0.064 0.000 1.218 437 N HN 0.140 nan 8.380 nan 0.000 0.487 438 L N 4.670 125.875 121.223 -0.029 0.000 2.262 438 L HA 0.451 4.822 4.340 0.052 0.000 0.288 438 L C -2.216 174.599 176.870 -0.092 0.000 1.035 438 L CA -1.923 52.877 54.840 -0.067 0.000 0.820 438 L CB 1.268 43.286 42.059 -0.069 0.000 1.204 438 L HN 0.291 nan 8.230 nan 0.000 0.424 439 P HA 0.107 nan 4.420 nan 0.000 0.269 439 P C -0.890 176.294 177.300 -0.192 0.000 1.263 439 P CA 0.067 63.101 63.100 -0.111 0.000 0.813 439 P CB 0.520 32.168 31.700 -0.086 0.000 0.868 440 V N 5.061 124.826 119.914 -0.249 0.000 2.547 440 V HA 0.388 4.539 4.120 0.052 0.000 0.299 440 V C 0.221 176.071 176.094 -0.406 0.000 1.040 440 V CA -0.566 61.465 62.300 -0.448 0.000 0.913 440 V CB 1.759 33.160 31.823 -0.703 0.000 0.992 440 V HN 0.431 nan 8.190 nan 0.000 0.449 441 N N 2.756 121.153 118.700 -0.505 0.000 2.314 441 N HA 0.524 5.296 4.740 0.052 0.000 0.294 441 N C -1.392 173.795 175.510 -0.538 0.000 1.029 441 N CA -0.317 52.526 53.050 -0.345 0.000 0.845 441 N CB 2.200 40.575 38.487 -0.187 0.000 1.321 441 N HN 0.482 nan 8.380 nan 0.000 0.481 442 F N 1.300 121.113 119.950 -0.228 0.000 2.308 442 F HA 0.327 4.884 4.527 0.051 0.000 0.370 442 F C 0.313 176.004 175.800 -0.181 0.000 1.100 442 F CA -0.868 56.906 58.000 -0.377 0.000 1.108 442 F CB 0.597 39.065 39.000 -0.887 0.000 1.293 442 F HN 0.105 nan 8.300 nan 0.000 0.478 443 N N 2.784 121.512 118.700 0.048 0.000 2.438 443 N HA 0.501 5.272 4.740 0.052 0.000 0.282 443 N C -0.649 174.980 175.510 0.198 0.000 1.037 443 N CA -0.384 52.745 53.050 0.131 0.000 0.942 443 N CB 2.067 40.644 38.487 0.149 0.000 1.136 443 N HN 0.338 nan 8.380 nan 0.000 0.481 444 V N -0.872 119.163 119.914 0.203 0.000 2.864 444 V HA 0.754 4.905 4.120 0.052 0.000 0.314 444 V C -0.272 175.937 176.094 0.192 0.000 1.073 444 V CA -0.852 61.589 62.300 0.235 0.000 0.956 444 V CB 2.142 34.070 31.823 0.174 0.000 1.023 444 V HN 0.646 nan 8.190 nan 0.000 0.435 445 K N 1.371 121.914 120.400 0.239 0.000 2.575 445 K HA 0.690 5.042 4.320 0.052 0.000 0.255 445 K C -0.424 176.333 176.600 0.261 0.000 0.953 445 K CA 0.365 56.781 56.287 0.215 0.000 0.840 445 K CB 1.650 34.270 32.500 0.200 0.000 1.303 445 K HN 1.667 nan 8.250 nan 0.000 0.438 446 G N 1.946 110.856 108.800 0.182 0.000 2.404 446 G HA2 -0.000 3.991 3.960 0.052 0.000 0.253 446 G HA3 -0.000 3.991 3.960 0.052 0.000 0.253 446 G C -1.472 173.486 174.900 0.096 0.000 1.253 446 G CA -0.963 44.230 45.100 0.155 0.000 0.917 446 G HN 0.498 nan 8.290 nan 0.000 0.480 447 N N 1.618 120.361 118.700 0.071 0.000 2.394 447 N HA 0.216 4.987 4.740 0.052 0.000 0.277 447 N C 1.713 177.244 175.510 0.035 0.000 1.346 447 N CA 0.806 53.884 53.050 0.046 0.000 0.910 447 N CB 1.225 39.733 38.487 0.034 0.000 1.201 447 N HN 0.870 nan 8.380 nan 0.000 0.488 448 A N 4.274 127.113 122.820 0.032 0.000 1.986 448 A HA -0.234 4.117 4.320 0.052 0.000 0.220 448 A C 2.093 179.682 177.584 0.007 0.000 1.171 448 A CA 1.383 53.432 52.037 0.020 0.000 0.640 448 A CB -0.292 18.721 19.000 0.020 0.000 0.811 448 A HN 0.772 nan 8.150 nan 0.000 0.451 449 N N -0.032 118.673 118.700 0.008 0.000 2.135 449 N HA -0.093 4.678 4.740 0.052 0.000 0.186 449 N C 1.852 177.359 175.510 -0.006 0.000 1.027 449 N CA 1.756 54.807 53.050 0.000 0.000 0.849 449 N CB -0.217 38.272 38.487 0.004 0.000 1.002 449 N HN 0.384 nan 8.380 nan 0.000 0.425 450 S N 1.168 116.870 115.700 0.003 0.000 2.383 450 S HA 0.052 4.553 4.470 0.052 0.000 0.227 450 S C 2.067 176.651 174.600 -0.028 0.000 1.026 450 S CA 0.417 58.619 58.200 0.003 0.000 0.981 450 S CB -0.151 63.073 63.200 0.039 0.000 0.818 450 S HN 0.315 nan 8.310 nan 0.000 0.472 451 L N 1.667 122.873 121.223 -0.030 0.000 2.191 451 L HA -0.139 4.232 4.340 0.052 0.000 0.212 451 L C 2.363 179.170 176.870 -0.105 0.000 1.103 451 L CA 1.239 56.032 54.840 -0.078 0.000 0.769 451 L CB -0.518 41.521 42.059 -0.033 0.000 0.908 451 L HN 0.470 nan 8.230 nan 0.000 0.438 452 K N 0.725 121.083 120.400 -0.070 0.000 2.426 452 K HA -0.094 4.257 4.320 0.052 0.000 0.193 452 K C 0.928 177.475 176.600 -0.089 0.000 1.028 452 K CA 0.237 56.482 56.287 -0.071 0.000 1.047 452 K CB 0.027 32.502 32.500 -0.042 0.000 0.821 452 K HN 0.435 nan 8.250 nan 0.000 0.513 453 Q N 1.518 121.260 119.800 -0.098 0.000 2.735 453 Q HA 0.342 4.713 4.340 0.052 0.000 0.380 453 Q C -0.747 175.144 176.000 -0.182 0.000 1.060 453 Q CA -0.258 55.479 55.803 -0.110 0.000 1.025 453 Q CB -0.003 28.692 28.738 -0.072 0.000 1.350 453 Q HN 0.246 nan 8.270 nan 0.000 0.424 454 I N 1.424 121.842 120.570 -0.254 0.000 2.493 454 I HA 0.239 4.441 4.170 0.052 0.000 0.279 454 I C 0.177 176.044 176.117 -0.416 0.000 1.045 454 I CA -0.434 60.615 61.300 -0.418 0.000 1.106 454 I CB 1.655 39.311 38.000 -0.574 0.000 1.216 454 I HN 0.236 nan 8.210 nan 0.000 0.459 455 K N 5.687 125.827 120.400 -0.433 0.000 2.358 455 K HA 0.218 4.569 4.320 0.052 0.000 0.200 455 K C -1.109 175.400 176.600 -0.153 0.000 1.030 455 K CA 0.110 56.254 56.287 -0.238 0.000 1.097 455 K CB 0.799 33.262 32.500 -0.061 0.000 0.862 455 K HN 0.608 nan 8.250 nan 0.000 0.534 456 Y N -2.893 117.182 120.300 -0.375 0.000 2.638 456 Y HA 0.410 4.992 4.550 0.053 0.000 0.334 456 Y C -1.472 174.105 175.900 -0.539 0.000 1.182 456 Y CA -1.931 55.941 58.100 -0.379 0.000 1.102 456 Y CB 0.074 38.436 38.460 -0.164 0.000 1.343 456 Y HN -0.267 nan 8.280 nan 0.000 0.463 457 F N 1.092 121.038 119.950 -0.007 0.000 2.443 457 F HA 0.682 5.239 4.527 0.051 0.000 0.335 457 F C 0.275 176.091 175.800 0.026 0.000 1.104 457 F CA -0.770 57.185 58.000 -0.074 0.000 1.013 457 F CB 2.273 41.047 39.000 -0.376 0.000 1.136 457 F HN 0.529 nan 8.300 nan 0.000 0.470 458 T N 3.369 117.968 114.554 0.074 0.000 2.806 458 T HA 0.437 4.818 4.350 0.052 0.000 0.290 458 T C -0.995 173.792 174.700 0.145 0.000 0.966 458 T CA -0.381 61.717 62.100 -0.004 0.000 1.060 458 T CB 0.338 69.056 68.868 -0.250 0.000 0.927 458 T HN 0.485 nan 8.240 nan 0.000 0.485 459 Y N 1.192 121.520 120.300 0.046 0.000 2.545 459 Y HA 0.821 5.403 4.550 0.053 0.000 0.348 459 Y C -1.939 173.904 175.900 -0.096 0.000 1.002 459 Y CA -1.935 56.120 58.100 -0.074 0.000 1.039 459 Y CB 0.952 39.303 38.460 -0.181 0.000 1.271 459 Y HN 0.314 nan 8.280 nan 0.000 0.467 460 L N 4.622 125.809 121.223 -0.060 0.000 2.381 460 L HA 0.442 4.813 4.340 0.052 0.000 0.274 460 L C -0.963 175.929 176.870 0.036 0.000 0.988 460 L CA -0.793 54.038 54.840 -0.015 0.000 0.824 460 L CB 1.919 44.020 42.059 0.070 0.000 1.263 460 L HN 0.577 nan 8.230 nan 0.000 0.410 461 I N 4.449 125.112 120.570 0.155 0.000 2.312 461 I HA 0.328 4.529 4.170 0.052 0.000 0.291 461 I C -0.100 176.192 176.117 0.292 0.000 1.031 461 I CA -0.257 61.214 61.300 0.286 0.000 1.293 461 I CB 0.738 38.961 38.000 0.370 0.000 1.403 461 I HN 0.440 nan 8.210 nan 0.000 0.484 462 L N 6.866 128.262 121.223 0.288 0.000 2.309 462 L HA 0.523 4.895 4.340 0.052 0.000 0.282 462 L C 0.149 177.174 176.870 0.258 0.000 1.036 462 L CA -0.365 54.631 54.840 0.261 0.000 0.806 462 L CB 1.479 43.675 42.059 0.229 0.000 1.220 462 L HN 0.648 nan 8.230 nan 0.000 0.429 463 N N 2.568 121.399 118.700 0.218 0.000 2.455 463 N HA 0.155 4.926 4.740 0.052 0.000 0.285 463 N C -0.841 174.763 175.510 0.157 0.000 1.080 463 N CA -0.545 52.590 53.050 0.142 0.000 0.932 463 N CB 1.377 39.851 38.487 -0.022 0.000 1.610 463 N HN 0.612 nan 8.380 nan 0.000 0.493 464 K N 2.044 122.531 120.400 0.145 0.000 3.069 464 K HA -0.227 4.124 4.320 0.052 0.000 0.267 464 K C 0.679 177.401 176.600 0.204 0.000 1.082 464 K CA 0.904 57.297 56.287 0.177 0.000 0.782 464 K CB -1.577 31.057 32.500 0.224 0.000 1.230 464 K HN 1.022 nan 8.250 nan 0.000 0.488 465 G N -0.244 108.683 108.800 0.211 0.000 2.176 465 G HA2 -0.330 3.661 3.960 0.052 0.000 0.253 465 G HA3 -0.330 3.661 3.960 0.052 0.000 0.253 465 G C -0.083 175.046 174.900 0.382 0.000 0.979 465 G CA 0.758 46.082 45.100 0.373 0.000 0.641 465 G HN 0.318 nan 8.290 nan 0.000 0.530 466 K N -0.252 120.314 120.400 0.275 0.000 2.208 466 K HA 0.649 5.000 4.320 0.052 0.000 0.247 466 K C 0.348 177.079 176.600 0.219 0.000 0.953 466 K CA -1.078 55.345 56.287 0.226 0.000 0.837 466 K CB 1.720 34.347 32.500 0.212 0.000 1.131 466 K HN 0.120 nan 8.250 nan 0.000 0.431 467 I N 4.139 124.811 120.570 0.169 0.000 2.460 467 I HA -0.059 4.142 4.170 0.052 0.000 0.297 467 I C 0.877 177.095 176.117 0.168 0.000 1.139 467 I CA 0.086 61.479 61.300 0.155 0.000 1.340 467 I CB -0.104 37.952 38.000 0.092 0.000 1.444 467 I HN 0.673 nan 8.210 nan 0.000 0.557 468 F N 7.411 127.400 119.950 0.066 0.000 2.098 468 F HA 0.021 4.578 4.527 0.051 0.000 0.294 468 F C 1.069 176.885 175.800 0.026 0.000 1.107 468 F CA 1.089 59.118 58.000 0.048 0.000 1.234 468 F CB 0.191 39.217 39.000 0.044 0.000 1.002 468 F HN 0.272 nan 8.300 nan 0.000 0.472 469 K N 0.393 120.747 120.400 -0.078 0.000 2.501 469 K HA 0.556 4.907 4.320 0.052 0.000 0.252 469 K C -1.912 174.626 176.600 -0.103 0.000 0.934 469 K CA -0.759 55.402 56.287 -0.210 0.000 0.797 469 K CB 2.274 34.651 32.500 -0.204 0.000 1.270 469 K HN -0.083 nan 8.250 nan 0.000 0.431 470 V N 1.760 121.565 119.914 -0.182 0.000 2.881 470 V HA 0.884 5.035 4.120 0.052 0.000 0.316 470 V C 0.128 175.948 176.094 -0.458 0.000 1.070 470 V CA -0.174 61.962 62.300 -0.272 0.000 0.976 470 V CB 1.859 33.584 31.823 -0.164 0.000 1.038 470 V HN 0.978 nan 8.190 nan 0.000 0.446 471 G N 2.390 110.699 108.800 -0.818 0.000 2.646 471 G HA2 0.619 4.610 3.960 0.052 0.000 0.291 471 G HA3 0.619 4.610 3.960 0.052 0.000 0.291 471 G C -1.853 172.712 174.900 -0.559 0.000 1.445 471 G CA -0.768 43.833 45.100 -0.831 0.000 0.814 471 G HN 0.388 nan 8.290 nan 0.000 0.495 472 R N 0.055 120.484 120.500 -0.118 0.000 2.637 472 R HA 0.613 4.985 4.340 0.052 0.000 0.291 472 R C -1.254 175.170 176.300 0.207 0.000 0.963 472 R CA -0.870 55.253 56.100 0.039 0.000 0.901 472 R CB 2.127 32.374 30.300 -0.088 0.000 1.160 472 R HN 0.553 nan 8.270 nan 0.000 0.457 473 Q N 3.035 122.963 119.800 0.214 0.000 2.309 473 Q HA 0.440 4.811 4.340 0.052 0.000 0.270 473 Q C -2.659 173.394 176.000 0.089 0.000 1.023 473 Q CA -2.125 53.768 55.803 0.149 0.000 0.758 473 Q CB 2.104 30.854 28.738 0.020 0.000 1.247 473 Q HN 0.199 nan 8.270 nan 0.000 0.455 474 P HA 0.375 nan 4.420 nan 0.000 0.285 474 P C -1.352 175.952 177.300 0.005 0.000 1.259 474 P CA -0.514 62.606 63.100 0.034 0.000 0.794 474 P CB 0.873 32.597 31.700 0.039 0.000 0.940 475 R N 2.778 123.229 120.500 -0.082 0.000 2.480 475 R HA 0.500 4.871 4.340 0.052 0.000 0.306 475 R C -0.263 175.993 176.300 -0.073 0.000 0.958 475 R CA -0.717 55.335 56.100 -0.080 0.000 0.861 475 R CB 1.091 31.246 30.300 -0.240 0.000 1.171 475 R HN 0.426 nan 8.270 nan 0.000 0.445 476 R N 1.874 122.358 120.500 -0.027 0.000 2.573 476 R HA 0.400 4.771 4.340 0.052 0.000 0.272 476 R C -0.771 175.511 176.300 -0.030 0.000 1.009 476 R CA -1.026 55.058 56.100 -0.026 0.000 1.059 476 R CB 0.558 30.855 30.300 -0.004 0.000 1.112 476 R HN 0.435 nan 8.270 nan 0.000 0.517 477 D N 0.221 120.602 120.400 -0.032 0.000 2.472 477 D HA 0.159 4.830 4.640 0.052 0.000 0.248 477 D C 1.097 177.389 176.300 -0.013 0.000 1.174 477 D CA 2.048 56.030 54.000 -0.031 0.000 0.883 477 D CB 0.766 41.550 40.800 -0.027 0.000 1.149 477 D HN 0.772 nan 8.370 nan 0.000 0.488 478 G N 3.417 112.211 108.800 -0.010 0.000 2.238 478 G HA2 -0.242 3.749 3.960 0.052 0.000 0.217 478 G HA3 -0.242 3.749 3.960 0.052 0.000 0.217 478 G C 0.312 175.221 174.900 0.016 0.000 0.996 478 G CA -0.281 44.821 45.100 0.004 0.000 0.632 478 G HN 0.541 nan 8.290 nan 0.000 0.503 479 Q N 0.985 120.797 119.800 0.020 0.000 2.566 479 Q HA 0.348 4.719 4.340 0.052 0.000 0.221 479 Q C 0.677 176.717 176.000 0.066 0.000 1.195 479 Q CA -0.555 55.274 55.803 0.044 0.000 0.967 479 Q CB 0.308 29.078 28.738 0.053 0.000 1.337 479 Q HN 0.276 nan 8.270 nan 0.000 0.553 480 N N 1.131 119.869 118.700 0.063 0.000 2.573 480 N HA -0.013 4.758 4.740 0.052 0.000 0.187 480 N C -0.442 175.137 175.510 0.115 0.000 1.107 480 N CA 0.594 53.695 53.050 0.084 0.000 0.918 480 N CB 0.283 38.811 38.487 0.069 0.000 0.966 480 N HN 0.420 nan 8.380 nan 0.000 0.448 481 L N -0.131 121.157 121.223 0.109 0.000 2.441 481 L HA 0.489 4.860 4.340 0.052 0.000 0.270 481 L C -1.615 175.332 176.870 0.127 0.000 0.973 481 L CA -0.631 54.276 54.840 0.112 0.000 0.842 481 L CB 1.542 43.644 42.059 0.071 0.000 1.239 481 L HN -0.321 nan 8.230 nan 0.000 0.406 482 V N 2.875 122.899 119.914 0.183 0.000 2.531 482 V HA 0.564 4.715 4.120 0.052 0.000 0.301 482 V C 0.088 176.317 176.094 0.224 0.000 1.034 482 V CA -0.444 61.980 62.300 0.207 0.000 0.865 482 V CB 1.839 33.829 31.823 0.279 0.000 0.995 482 V HN 0.772 nan 8.190 nan 0.000 0.424 483 T N 6.241 120.881 114.554 0.144 0.000 2.902 483 T HA 0.706 5.087 4.350 0.052 0.000 0.283 483 T C -0.367 174.405 174.700 0.121 0.000 1.009 483 T CA -0.311 61.844 62.100 0.093 0.000 1.051 483 T CB 1.303 70.190 68.868 0.031 0.000 0.999 483 T HN 0.758 nan 8.240 nan 0.000 0.474 484 M N 2.864 122.516 119.600 0.088 0.000 2.550 484 M HA 0.581 5.092 4.480 0.052 0.000 0.292 484 M C -1.510 174.797 176.300 0.012 0.000 1.221 484 M CA -0.838 54.516 55.300 0.090 0.000 0.873 484 M CB 2.118 34.825 32.600 0.178 0.000 1.727 484 M HN 0.527 nan 8.290 nan 0.000 0.459 485 N N 2.828 121.548 118.700 0.032 0.000 2.438 485 N HA 0.564 5.335 4.740 0.052 0.000 0.282 485 N C -1.950 173.584 175.510 0.040 0.000 1.037 485 N CA -0.568 52.493 53.050 0.020 0.000 0.942 485 N CB 1.303 39.811 38.487 0.035 0.000 1.136 485 N HN 0.627 nan 8.380 nan 0.000 0.481 486 L N 3.620 124.854 121.223 0.018 0.000 2.319 486 L HA 0.379 4.750 4.340 0.052 0.000 0.281 486 L C -1.126 175.780 176.870 0.060 0.000 1.005 486 L CA -0.824 54.045 54.840 0.049 0.000 0.828 486 L CB 0.608 42.672 42.059 0.009 0.000 1.227 486 L HN 0.745 nan 8.230 nan 0.000 0.415 487 H N 5.526 124.598 119.070 0.004 0.000 2.742 487 H HA 0.446 5.033 4.556 0.051 0.000 0.302 487 H C -0.511 174.793 175.328 -0.040 0.000 1.069 487 H CA -0.413 55.629 56.048 -0.010 0.000 1.446 487 H CB 0.479 30.247 29.762 0.010 0.000 1.462 487 H HN 0.509 nan 8.280 nan 0.000 0.499 488 I N 5.675 125.938 120.570 -0.512 0.000 2.428 488 I HA 0.190 4.391 4.170 0.052 0.000 0.289 488 I C 0.524 176.324 176.117 -0.529 0.000 1.019 488 I CA -0.281 60.756 61.300 -0.439 0.000 1.351 488 I CB 0.936 38.761 38.000 -0.293 0.000 1.412 488 I HN 0.717 nan 8.210 nan 0.000 0.513 489 T N 2.610 116.963 114.554 -0.334 0.000 2.901 489 T HA 0.431 4.812 4.350 0.052 0.000 0.293 489 T C -2.282 172.305 174.700 -0.190 0.000 1.084 489 T CA -1.845 60.131 62.100 -0.206 0.000 1.008 489 T CB 1.968 70.805 68.868 -0.053 0.000 1.170 489 T HN 0.193 nan 8.240 nan 0.000 0.509 490 P HA -0.045 nan 4.420 nan 0.000 0.222 490 P C 0.314 177.529 177.300 -0.141 0.000 1.142 490 P CA 0.990 64.024 63.100 -0.111 0.000 0.788 490 P CB -0.205 31.476 31.700 -0.031 0.000 0.767 491 D N -1.461 118.841 120.400 -0.163 0.000 2.371 491 D HA -0.039 4.632 4.640 0.052 0.000 0.221 491 D C 1.484 177.517 176.300 -0.444 0.000 0.986 491 D CA 0.674 54.533 54.000 -0.235 0.000 0.899 491 D CB -0.433 40.247 40.800 -0.200 0.000 0.902 491 D HN 0.239 nan 8.370 nan 0.000 0.530 492 L N 0.237 121.202 121.223 -0.429 0.000 2.590 492 L HA 0.238 4.609 4.340 0.052 0.000 0.227 492 L C 0.582 177.286 176.870 -0.277 0.000 1.099 492 L CA -0.121 54.464 54.840 -0.425 0.000 0.872 492 L CB 0.130 41.865 42.059 -0.539 0.000 1.088 492 L HN -0.001 nan 8.230 nan 0.000 0.479 493 I N 1.991 122.350 120.570 -0.350 0.000 2.752 493 I HA -0.033 4.168 4.170 0.052 0.000 0.287 493 I C -1.290 174.459 176.117 -0.612 0.000 1.188 493 I CA -0.930 60.041 61.300 -0.549 0.000 1.427 493 I CB 0.342 37.903 38.000 -0.732 0.000 1.365 493 I HN -0.104 nan 8.210 nan 0.000 0.585 494 P HA 0.030 nan 4.420 nan 0.000 0.245 494 P C -0.254 176.845 177.300 -0.336 0.000 1.203 494 P CA 0.378 63.106 63.100 -0.620 0.000 0.792 494 P CB 0.399 31.837 31.700 -0.436 0.000 0.997 495 S N -0.875 114.690 115.700 -0.226 0.000 2.597 495 S HA 0.649 5.150 4.470 0.052 0.000 0.274 495 S C -1.367 173.185 174.600 -0.080 0.000 1.132 495 S CA -0.938 57.103 58.200 -0.266 0.000 0.835 495 S CB 0.396 63.421 63.200 -0.291 0.000 1.092 495 S HN 0.055 nan 8.310 nan 0.000 0.457 496 F N -0.577 119.168 119.950 -0.341 0.000 2.664 496 F HA 0.861 5.419 4.527 0.053 0.000 0.317 496 F C -0.744 174.989 175.800 -0.111 0.000 1.108 496 F CA -1.232 56.670 58.000 -0.163 0.000 0.957 496 F CB 1.393 40.310 39.000 -0.138 0.000 1.365 496 F HN 0.740 nan 8.300 nan 0.000 0.475 497 R N 1.371 121.980 120.500 0.181 0.000 2.562 497 R HA 0.488 4.859 4.340 0.052 0.000 0.298 497 R C -2.079 174.408 176.300 0.310 0.000 0.961 497 R CA -0.835 55.355 56.100 0.150 0.000 0.881 497 R CB 2.194 32.619 30.300 0.209 0.000 1.159 497 R HN 0.768 nan 8.270 nan 0.000 0.450 498 F N 3.942 123.944 119.950 0.086 0.000 2.361 498 F HA 0.345 4.904 4.527 0.053 0.000 0.364 498 F C -0.784 175.066 175.800 0.084 0.000 1.117 498 F CA -0.588 57.499 58.000 0.144 0.000 1.071 498 F CB 1.014 40.047 39.000 0.056 0.000 1.188 498 F HN 0.078 nan 8.300 nan 0.000 0.464 499 V N 5.794 125.616 119.914 -0.153 0.000 2.417 499 V HA 0.859 5.010 4.120 0.052 0.000 0.291 499 V C -0.272 175.747 176.094 -0.125 0.000 1.024 499 V CA -0.580 61.658 62.300 -0.104 0.000 0.861 499 V CB 1.111 32.879 31.823 -0.090 0.000 0.985 499 V HN 0.922 nan 8.190 nan 0.000 0.436 500 A N 4.788 127.638 122.820 0.049 0.000 2.498 500 A HA 1.008 5.359 4.320 0.052 0.000 0.298 500 A C -1.402 176.388 177.584 0.344 0.000 1.075 500 A CA -0.597 51.594 52.037 0.258 0.000 0.714 500 A CB 1.990 21.305 19.000 0.526 0.000 1.299 500 A HN 1.377 nan 8.150 nan 0.000 0.407 501 Y N -0.732 119.749 120.300 0.302 0.000 2.609 501 Y HA 0.773 5.354 4.550 0.051 0.000 0.336 501 Y C -1.299 174.823 175.900 0.371 0.000 1.129 501 Y CA -1.471 56.782 58.100 0.255 0.000 1.040 501 Y CB 0.851 39.445 38.460 0.224 0.000 1.310 501 Y HN 1.197 nan 8.280 nan 0.000 0.460 502 Y N 0.422 120.904 120.300 0.304 0.000 2.634 502 Y HA 0.860 5.441 4.550 0.052 0.000 0.340 502 Y C -1.532 174.421 175.900 0.089 0.000 1.058 502 Y CA -1.266 56.837 58.100 0.006 0.000 1.081 502 Y CB 1.623 40.044 38.460 -0.064 0.000 1.295 502 Y HN 0.751 nan 8.280 nan 0.000 0.487 503 Q N 0.261 120.117 119.800 0.093 0.000 2.433 503 Q HA 0.819 5.190 4.340 0.052 0.000 0.279 503 Q C -2.072 173.949 176.000 0.036 0.000 1.105 503 Q CA -1.143 54.660 55.803 0.001 0.000 0.815 503 Q CB 2.644 31.264 28.738 -0.196 0.000 1.403 503 Q HN 0.617 nan 8.270 nan 0.000 0.435 504 V N 1.162 121.092 119.914 0.026 0.000 2.569 504 V HA 0.680 4.831 4.120 0.052 0.000 0.301 504 V C 0.672 176.762 176.094 -0.007 0.000 1.044 504 V CA -0.090 62.223 62.300 0.022 0.000 0.874 504 V CB 1.328 33.196 31.823 0.076 0.000 1.002 504 V HN 1.139 nan 8.190 nan 0.000 0.424 505 G N 4.586 113.374 108.800 -0.020 0.000 2.225 505 G HA2 -0.286 3.705 3.960 0.052 0.000 0.267 505 G HA3 -0.286 3.705 3.960 0.052 0.000 0.267 505 G C 0.430 175.320 174.900 -0.017 0.000 1.024 505 G CA 0.372 45.462 45.100 -0.017 0.000 0.784 505 G HN 1.068 nan 8.290 nan 0.000 0.507 506 N N -1.540 117.147 118.700 -0.020 0.000 2.678 506 N HA -0.221 4.550 4.740 0.052 0.000 0.249 506 N C 0.835 176.336 175.510 -0.016 0.000 1.119 506 N CA 1.902 54.943 53.050 -0.014 0.000 0.718 506 N CB -1.200 37.275 38.487 -0.020 0.000 1.060 506 N HN 0.850 nan 8.380 nan 0.000 0.552 507 N N -0.160 118.529 118.700 -0.019 0.000 2.428 507 N HA 0.022 4.794 4.740 0.052 0.000 0.249 507 N C -0.409 175.086 175.510 -0.026 0.000 1.092 507 N CA 0.338 53.376 53.050 -0.020 0.000 0.833 507 N CB 0.713 39.190 38.487 -0.017 0.000 1.575 507 N HN 0.393 nan 8.380 nan 0.000 0.476 508 E N 0.876 121.061 120.200 -0.025 0.000 2.151 508 E HA 0.362 4.743 4.350 0.052 0.000 0.275 508 E C -1.005 175.573 176.600 -0.036 0.000 0.936 508 E CA -0.478 55.904 56.400 -0.031 0.000 0.777 508 E CB 1.030 30.717 29.700 -0.021 0.000 1.108 508 E HN 0.192 nan 8.360 nan 0.000 0.401 509 I N 4.545 125.088 120.570 -0.046 0.000 2.378 509 I HA 0.268 4.470 4.170 0.052 0.000 0.291 509 I C -0.808 175.289 176.117 -0.034 0.000 0.992 509 I CA -1.036 60.240 61.300 -0.041 0.000 1.154 509 I CB 1.878 39.819 38.000 -0.097 0.000 1.315 509 I HN 0.324 nan 8.210 nan 0.000 0.448 510 V N 5.728 125.559 119.914 -0.138 0.000 2.409 510 V HA 0.751 4.903 4.120 0.052 0.000 0.291 510 V C 0.136 176.197 176.094 -0.054 0.000 1.020 510 V CA -0.474 61.727 62.300 -0.165 0.000 0.848 510 V CB 1.259 32.744 31.823 -0.563 0.000 0.990 510 V HN 0.820 nan 8.190 nan 0.000 0.430 511 A N 3.500 126.352 122.820 0.053 0.000 2.384 511 A HA 0.948 5.300 4.320 0.052 0.000 0.312 511 A C -1.162 176.337 177.584 -0.142 0.000 1.113 511 A CA -0.483 51.563 52.037 0.015 0.000 0.779 511 A CB 1.995 20.974 19.000 -0.033 0.000 1.307 511 A HN 0.799 nan 8.150 nan 0.000 0.436 512 D N -1.094 119.241 120.400 -0.109 0.000 2.717 512 D HA 0.581 5.252 4.640 0.052 0.000 0.223 512 D C -0.667 175.587 176.300 -0.078 0.000 1.240 512 D CA 0.297 54.223 54.000 -0.123 0.000 0.801 512 D CB 1.950 42.693 40.800 -0.094 0.000 1.556 512 D HN 0.771 nan 8.370 nan 0.000 0.462 513 S N 0.325 115.991 115.700 -0.056 0.000 2.671 513 S HA 0.912 5.414 4.470 0.052 0.000 0.299 513 S C -1.320 173.299 174.600 0.031 0.000 1.116 513 S CA -0.673 57.531 58.200 0.006 0.000 0.912 513 S CB 1.892 65.088 63.200 -0.007 0.000 1.130 513 S HN 0.387 nan 8.310 nan 0.000 0.501 514 V N 1.092 121.049 119.914 0.071 0.000 2.852 514 V HA 0.419 4.570 4.120 0.052 0.000 0.300 514 V C -1.765 174.353 176.094 0.040 0.000 1.205 514 V CA -0.586 61.728 62.300 0.025 0.000 0.940 514 V CB 1.897 33.664 31.823 -0.093 0.000 1.047 514 V HN 1.010 nan 8.190 nan 0.000 0.429 515 W N 6.076 127.290 121.300 -0.143 0.000 2.351 515 W HA 0.709 5.400 4.660 0.051 0.000 0.311 515 W C -0.907 175.416 176.519 -0.326 0.000 1.168 515 W CA -0.352 56.871 57.345 -0.203 0.000 1.200 515 W CB 1.429 30.807 29.460 -0.136 0.000 1.221 515 W HN 0.364 nan 8.180 nan 0.000 0.519 516 V N 6.769 125.919 119.914 -1.274 0.000 2.483 516 V HA 0.140 4.291 4.120 0.052 0.000 0.297 516 V C -0.494 174.678 176.094 -1.537 0.000 1.027 516 V CA -0.847 60.649 62.300 -1.340 0.000 0.855 516 V CB 1.301 32.158 31.823 -1.610 0.000 0.995 516 V HN 0.470 nan 8.190 nan 0.000 0.424 517 D N 3.448 123.099 120.400 -1.249 0.000 2.256 517 D HA 0.524 5.195 4.640 0.052 0.000 0.250 517 D C -0.539 175.466 176.300 -0.492 0.000 1.093 517 D CA 0.123 53.569 54.000 -0.924 0.000 0.882 517 D CB 1.923 42.327 40.800 -0.661 0.000 1.185 517 D HN 0.270 nan 8.370 nan 0.000 0.437 518 V N 3.398 123.092 119.914 -0.365 0.000 2.715 518 V HA 0.290 4.441 4.120 0.052 0.000 0.310 518 V C 0.273 176.219 176.094 -0.246 0.000 1.054 518 V CA -1.138 61.013 62.300 -0.248 0.000 0.928 518 V CB 1.822 33.523 31.823 -0.204 0.000 1.007 518 V HN 0.505 nan 8.190 nan 0.000 0.437 519 K N 2.334 122.617 120.400 -0.195 0.000 2.402 519 K HA 0.064 4.416 4.320 0.052 0.000 0.285 519 K C -0.626 175.844 176.600 -0.216 0.000 1.054 519 K CA -0.315 55.874 56.287 -0.164 0.000 1.001 519 K CB 0.125 32.558 32.500 -0.111 0.000 0.946 519 K HN 0.621 nan 8.250 nan 0.000 0.473 520 D N 3.453 123.717 120.400 -0.227 0.000 2.358 520 D HA 0.058 4.730 4.640 0.052 0.000 0.258 520 D C 0.299 176.548 176.300 -0.086 0.000 1.223 520 D CA 0.410 54.203 54.000 -0.345 0.000 0.886 520 D CB 1.231 41.880 40.800 -0.252 0.000 1.120 520 D HN 0.717 nan 8.370 nan 0.000 0.482 521 T N -1.267 113.270 114.554 -0.028 0.000 2.618 521 T HA 0.428 4.809 4.350 0.052 0.000 0.293 521 T C -0.217 174.700 174.700 0.362 0.000 1.093 521 T CA -0.754 61.441 62.100 0.158 0.000 1.061 521 T CB 0.277 69.172 68.868 0.046 0.000 1.498 521 T HN 0.356 nan 8.240 nan 0.000 0.494 522 C N 1.441 120.872 119.300 0.219 0.000 2.601 522 C HA 0.369 4.860 4.460 0.052 0.000 0.409 522 C C 2.430 177.526 174.990 0.176 0.000 1.293 522 C CA -0.556 58.584 59.018 0.204 0.000 2.101 522 C CB -0.737 27.051 27.740 0.079 0.000 2.639 522 C HN 0.873 nan 8.230 nan 0.000 0.592 523 M N 1.684 121.411 119.600 0.212 0.000 2.279 523 M HA -0.008 4.503 4.480 0.052 0.000 0.264 523 M C 1.391 177.738 176.300 0.078 0.000 1.062 523 M CA 1.666 57.043 55.300 0.129 0.000 1.099 523 M CB -0.299 32.392 32.600 0.152 0.000 1.394 523 M HN 0.995 nan 8.290 nan 0.000 0.426 524 G N -1.060 107.784 108.800 0.074 0.000 3.135 524 G HA2 0.546 4.537 3.960 0.052 0.000 0.159 524 G HA3 0.546 4.537 3.960 0.052 0.000 0.159 524 G C -0.879 174.045 174.900 0.039 0.000 1.244 524 G CA -0.375 44.755 45.100 0.050 0.000 0.965 524 G HN 0.148 nan 8.290 nan 0.000 0.599 525 T N -0.384 114.187 114.554 0.029 0.000 2.906 525 T HA 0.645 5.026 4.350 0.052 0.000 0.295 525 T C -1.654 173.054 174.700 0.012 0.000 1.075 525 T CA -0.264 61.849 62.100 0.020 0.000 1.005 525 T CB 2.036 70.916 68.868 0.019 0.000 1.136 525 T HN 0.547 nan 8.240 nan 0.000 0.498 526 L N 2.060 123.287 121.223 0.006 0.000 2.676 526 L HA 0.681 5.053 4.340 0.052 0.000 0.262 526 L C -1.843 175.026 176.870 -0.002 0.000 0.932 526 L CA -0.355 54.484 54.840 -0.000 0.000 0.932 526 L CB 1.614 43.666 42.059 -0.012 0.000 1.355 526 L HN 0.580 nan 8.230 nan 0.000 0.421 527 V N 4.896 124.810 119.914 0.000 0.000 2.808 527 V HA 0.616 4.767 4.120 0.052 0.000 0.308 527 V C -0.891 175.202 176.094 -0.002 0.000 1.099 527 V CA -0.761 61.539 62.300 -0.001 0.000 0.920 527 V CB 2.496 34.320 31.823 0.003 0.000 1.014 527 V HN 0.395 nan 8.190 nan 0.000 0.425 528 V N 4.775 124.686 119.914 -0.006 0.000 2.328 528 V HA 0.454 4.605 4.120 0.052 0.000 0.278 528 V C -0.007 176.082 176.094 -0.007 0.000 1.021 528 V CA -0.744 61.551 62.300 -0.007 0.000 0.838 528 V CB 1.372 33.187 31.823 -0.013 0.000 0.999 528 V HN 0.786 nan 8.190 nan 0.000 0.447 529 K N 3.151 123.549 120.400 -0.004 0.000 2.182 529 K HA 0.773 5.124 4.320 0.052 0.000 0.262 529 K C 0.356 176.954 176.600 -0.004 0.000 0.957 529 K CA -0.341 55.944 56.287 -0.003 0.000 0.842 529 K CB 2.411 34.911 32.500 -0.000 0.000 1.099 529 K HN 0.814 nan 8.250 nan 0.000 0.438 530 G N 0.441 109.238 108.800 -0.005 0.000 3.247 530 G HA2 0.121 4.112 3.960 0.052 0.000 0.226 530 G HA3 0.121 4.112 3.960 0.052 0.000 0.226 530 G C -0.435 174.464 174.900 -0.002 0.000 1.220 530 G CA -0.412 44.685 45.100 -0.004 0.000 0.875 530 G HN 0.647 nan 8.290 nan 0.000 0.606 531 D N -1.524 118.875 120.400 -0.002 0.000 2.449 531 D HA 0.051 4.722 4.640 0.052 0.000 0.210 531 D C 0.578 176.878 176.300 0.001 0.000 1.094 531 D CA -0.061 53.939 54.000 -0.000 0.000 0.846 531 D CB -0.016 40.784 40.800 0.000 0.000 1.003 531 D HN 0.251 nan 8.370 nan 0.000 0.504 532 N N 0.091 118.791 118.700 0.000 0.000 2.753 532 N HA -0.147 4.624 4.740 0.052 0.000 0.251 532 N C -0.583 174.930 175.510 0.005 0.000 1.097 532 N CA 0.430 53.481 53.050 0.002 0.000 0.786 532 N CB -1.504 36.984 38.487 0.002 0.000 1.137 532 N HN 0.429 nan 8.380 nan 0.000 0.566 533 L N 0.965 122.190 121.223 0.005 0.000 2.357 533 L HA 0.439 4.810 4.340 0.052 0.000 0.273 533 L C 1.237 178.113 176.870 0.009 0.000 1.080 533 L CA -0.731 54.113 54.840 0.006 0.000 0.803 533 L CB 0.805 42.867 42.059 0.004 0.000 1.174 533 L HN -0.027 nan 8.230 nan 0.000 0.443 534 I N 2.172 122.749 120.570 0.012 0.000 2.588 534 I HA 0.074 4.275 4.170 0.052 0.000 0.283 534 I C 0.088 176.210 176.117 0.008 0.000 1.119 534 I CA -0.115 61.195 61.300 0.015 0.000 1.419 534 I CB 0.260 38.273 38.000 0.021 0.000 1.394 534 I HN 0.527 nan 8.210 nan 0.000 0.562 535 Q N 5.722 125.527 119.800 0.007 0.000 2.387 535 Q HA 0.555 4.926 4.340 0.052 0.000 0.273 535 Q C -0.661 175.336 176.000 -0.006 0.000 1.089 535 Q CA -0.926 54.877 55.803 0.000 0.000 0.824 535 Q CB 2.919 31.658 28.738 0.001 0.000 1.367 535 Q HN 0.542 nan 8.270 nan 0.000 0.443 536 M N 1.697 121.291 119.600 -0.011 0.000 2.255 536 M HA 0.357 4.868 4.480 0.052 0.000 0.336 536 M C -2.021 174.269 176.300 -0.016 0.000 1.135 536 M CA -1.572 53.718 55.300 -0.018 0.000 1.145 536 M CB -0.174 32.414 32.600 -0.018 0.000 1.473 536 M HN 0.166 nan 8.290 nan 0.000 0.462 537 P HA 0.157 nan 4.420 nan 0.000 0.269 537 P C 0.599 177.891 177.300 -0.013 0.000 1.209 537 P CA 0.475 63.565 63.100 -0.017 0.000 0.776 537 P CB 0.361 32.047 31.700 -0.023 0.000 0.876 538 G N 0.832 109.627 108.800 -0.010 0.000 2.203 538 G HA2 -0.127 3.865 3.960 0.052 0.000 0.263 538 G HA3 -0.127 3.865 3.960 0.052 0.000 0.263 538 G C 0.444 175.339 174.900 -0.008 0.000 1.012 538 G CA 0.105 45.200 45.100 -0.008 0.000 0.749 538 G HN 0.846 nan 8.290 nan 0.000 0.512 539 A N -0.412 122.403 122.820 -0.007 0.000 2.286 539 A HA 0.900 5.251 4.320 0.052 0.000 0.286 539 A C 0.849 178.430 177.584 -0.005 0.000 1.097 539 A CA 0.587 52.620 52.037 -0.007 0.000 0.821 539 A CB 0.792 19.788 19.000 -0.007 0.000 1.076 539 A HN 2.044 nan 8.150 nan 0.000 0.490 540 A N 2.179 124.996 122.820 -0.005 0.000 2.409 540 A HA 0.585 4.936 4.320 0.052 0.000 0.267 540 A C 0.120 177.702 177.584 -0.004 0.000 1.127 540 A CA -0.051 51.983 52.037 -0.004 0.000 0.795 540 A CB -0.162 18.836 19.000 -0.004 0.000 1.061 540 A HN 0.735 nan 8.150 nan 0.000 0.502 541 M N 1.970 121.568 119.600 -0.003 0.000 2.578 541 M HA 0.472 4.983 4.480 0.052 0.000 0.321 541 M C -0.259 176.039 176.300 -0.003 0.000 1.182 541 M CA -0.165 55.133 55.300 -0.003 0.000 0.965 541 M CB 1.918 34.515 32.600 -0.004 0.000 1.694 541 M HN 0.644 nan 8.290 nan 0.000 0.461 542 K N 2.749 123.148 120.400 -0.003 0.000 2.371 542 K HA 0.819 5.170 4.320 0.052 0.000 0.251 542 K C -1.106 175.492 176.600 -0.003 0.000 0.934 542 K CA -0.674 55.611 56.287 -0.002 0.000 0.798 542 K CB 3.009 35.508 32.500 -0.001 0.000 1.204 542 K HN 0.795 nan 8.250 nan 0.000 0.427 543 I N -1.654 118.915 120.570 -0.002 0.000 2.894 543 I HA 0.501 4.702 4.170 0.052 0.000 0.302 543 I C -1.277 174.840 176.117 -0.001 0.000 1.188 543 I CA -1.033 60.265 61.300 -0.003 0.000 1.014 543 I CB 2.306 40.303 38.000 -0.005 0.000 1.242 543 I HN 0.290 nan 8.210 nan 0.000 0.430 544 K N 5.190 125.589 120.400 -0.001 0.000 2.206 544 K HA 0.606 4.957 4.320 0.052 0.000 0.264 544 K C -1.257 175.344 176.600 0.002 0.000 0.967 544 K CA -0.694 55.594 56.287 0.001 0.000 0.844 544 K CB 2.193 34.694 32.500 0.002 0.000 1.099 544 K HN 0.563 nan 8.250 nan 0.000 0.441 545 L N 3.772 124.997 121.223 0.004 0.000 2.262 545 L HA 0.315 4.686 4.340 0.052 0.000 0.288 545 L C -0.103 176.771 176.870 0.007 0.000 1.035 545 L CA -0.345 54.498 54.840 0.005 0.000 0.820 545 L CB 0.795 42.858 42.059 0.008 0.000 1.204 545 L HN 0.476 nan 8.230 nan 0.000 0.424 546 E N 3.047 123.251 120.200 0.007 0.000 2.155 546 E HA 0.664 5.045 4.350 0.052 0.000 0.264 546 E C -0.071 176.535 176.600 0.010 0.000 0.886 546 E CA -0.432 55.973 56.400 0.009 0.000 0.752 546 E CB 2.442 32.147 29.700 0.008 0.000 1.133 546 E HN 0.778 nan 8.360 nan 0.000 0.414 547 G N 2.370 111.179 108.800 0.014 0.000 2.634 547 G HA2 0.149 4.140 3.960 0.052 0.000 0.309 547 G HA3 0.149 4.140 3.960 0.052 0.000 0.309 547 G C -1.224 173.689 174.900 0.021 0.000 1.299 547 G CA -0.773 44.337 45.100 0.017 0.000 0.798 547 G HN 0.346 nan 8.290 nan 0.000 0.490 548 D N 1.327 121.743 120.400 0.025 0.000 2.414 548 D HA 0.329 5.000 4.640 0.052 0.000 0.242 548 D C -2.082 174.236 176.300 0.029 0.000 1.129 548 D CA -0.282 53.736 54.000 0.030 0.000 0.885 548 D CB 1.027 41.849 40.800 0.037 0.000 1.198 548 D HN -0.048 nan 8.370 nan 0.000 0.437 549 P HA 0.179 nan 4.420 nan 0.000 0.266 549 P C 0.862 178.179 177.300 0.028 0.000 1.215 549 P CA 0.207 63.322 63.100 0.025 0.000 0.763 549 P CB 0.708 32.422 31.700 0.024 0.000 0.806 550 G N 2.235 111.050 108.800 0.025 0.000 2.213 550 G HA2 -0.151 3.840 3.960 0.052 0.000 0.226 550 G HA3 -0.151 3.840 3.960 0.052 0.000 0.226 550 G C 0.485 175.402 174.900 0.028 0.000 0.992 550 G CA -0.103 45.011 45.100 0.024 0.000 0.632 550 G HN 0.838 nan 8.290 nan 0.000 0.511 551 A N 0.031 122.871 122.820 0.033 0.000 2.586 551 A HA 0.512 4.864 4.320 0.052 0.000 0.231 551 A C 0.715 178.323 177.584 0.040 0.000 1.055 551 A CA 1.446 53.507 52.037 0.041 0.000 0.756 551 A CB 0.108 19.131 19.000 0.039 0.000 0.988 551 A HN 1.086 nan 8.150 nan 0.000 0.509 552 R N 1.908 122.441 120.500 0.055 0.000 2.337 552 R HA 0.521 4.892 4.340 0.052 0.000 0.319 552 R C -1.676 174.679 176.300 0.092 0.000 0.954 552 R CA -0.316 55.818 56.100 0.058 0.000 0.840 552 R CB 0.996 31.324 30.300 0.046 0.000 1.164 552 R HN 0.478 nan 8.270 nan 0.000 0.472 553 V N 3.874 123.832 119.914 0.073 0.000 2.370 553 V HA 0.516 4.668 4.120 0.052 0.000 0.283 553 V C 0.563 176.712 176.094 0.091 0.000 1.023 553 V CA -0.721 61.629 62.300 0.083 0.000 0.857 553 V CB 1.658 33.509 31.823 0.048 0.000 0.985 553 V HN 0.907 nan 8.190 nan 0.000 0.443 554 G N 5.413 114.300 108.800 0.146 0.000 2.319 554 G HA2 0.637 4.628 3.960 0.052 0.000 0.308 554 G HA3 0.637 4.628 3.960 0.052 0.000 0.308 554 G C -0.709 174.247 174.900 0.095 0.000 1.117 554 G CA -0.417 44.765 45.100 0.137 0.000 0.903 554 G HN 0.578 nan 8.290 nan 0.000 0.436 555 L N 1.796 123.053 121.223 0.056 0.000 2.334 555 L HA 0.811 5.183 4.340 0.052 0.000 0.270 555 L C -0.227 176.665 176.870 0.036 0.000 1.018 555 L CA -1.186 53.676 54.840 0.037 0.000 0.811 555 L CB 2.084 44.155 42.059 0.020 0.000 1.271 555 L HN 0.321 nan 8.230 nan 0.000 0.443 556 V N 0.617 120.549 119.914 0.030 0.000 3.077 556 V HA 0.781 4.932 4.120 0.052 0.000 0.299 556 V C -1.347 174.756 176.094 0.015 0.000 1.276 556 V CA -0.342 61.975 62.300 0.029 0.000 0.993 556 V CB 2.272 34.125 31.823 0.050 0.000 1.076 556 V HN 0.856 nan 8.190 nan 0.000 0.434 557 A N 4.981 127.807 122.820 0.011 0.000 2.318 557 A HA 0.886 5.237 4.320 0.052 0.000 0.317 557 A C -1.219 176.370 177.584 0.009 0.000 1.159 557 A CA -0.488 51.548 52.037 -0.001 0.000 0.799 557 A CB 1.567 20.564 19.000 -0.004 0.000 1.194 557 A HN 1.118 nan 8.150 nan 0.000 0.479 558 V N 2.678 122.595 119.914 0.005 0.000 2.588 558 V HA 0.269 4.420 4.120 0.052 0.000 0.304 558 V C -0.153 175.956 176.094 0.025 0.000 1.042 558 V CA -0.941 61.378 62.300 0.031 0.000 0.877 558 V CB 1.775 33.648 31.823 0.084 0.000 0.996 558 V HN 0.977 nan 8.190 nan 0.000 0.425 559 D N 3.197 123.618 120.400 0.035 0.000 2.493 559 D HA -0.031 4.640 4.640 0.052 0.000 0.240 559 D C 1.020 177.361 176.300 0.068 0.000 1.142 559 D CA 0.232 54.257 54.000 0.043 0.000 0.872 559 D CB 1.047 41.874 40.800 0.044 0.000 1.173 559 D HN 0.662 nan 8.370 nan 0.000 0.467 560 K N 2.854 123.293 120.400 0.065 0.000 2.442 560 K HA -0.147 4.204 4.320 0.052 0.000 0.199 560 K C 1.636 178.303 176.600 0.111 0.000 1.044 560 K CA 1.063 57.409 56.287 0.098 0.000 0.941 560 K CB 0.008 32.550 32.500 0.070 0.000 0.759 560 K HN 0.486 nan 8.250 nan 0.000 0.472 561 A N 0.062 122.932 122.820 0.083 0.000 2.015 561 A HA -0.070 4.281 4.320 0.052 0.000 0.219 561 A C 1.950 179.575 177.584 0.067 0.000 1.163 561 A CA 1.330 53.406 52.037 0.065 0.000 0.646 561 A CB -0.071 18.963 19.000 0.056 0.000 0.806 561 A HN 0.155 nan 8.150 nan 0.000 0.448 562 V N -2.327 117.632 119.914 0.076 0.000 2.492 562 V HA -0.114 4.037 4.120 0.052 0.000 0.241 562 V C 2.186 178.321 176.094 0.068 0.000 1.041 562 V CA 1.207 63.539 62.300 0.053 0.000 1.057 562 V CB -1.229 30.610 31.823 0.026 0.000 0.711 562 V HN 0.618 nan 8.190 nan 0.000 0.468 563 Y N 2.182 122.479 120.300 -0.006 0.000 2.298 563 Y HA -0.251 4.330 4.550 0.052 0.000 0.287 563 Y C 2.217 178.113 175.900 -0.007 0.000 1.164 563 Y CA 2.016 60.115 58.100 -0.002 0.000 1.229 563 Y CB -0.086 38.376 38.460 0.004 0.000 0.977 563 Y HN 0.214 nan 8.280 nan 0.000 0.538 564 V N -2.668 117.270 119.914 0.041 0.000 3.129 564 V HA 0.065 4.216 4.120 0.052 0.000 0.259 564 V C 0.602 176.637 176.094 -0.099 0.000 1.116 564 V CA 0.081 62.360 62.300 -0.034 0.000 1.127 564 V CB -0.733 31.108 31.823 0.029 0.000 0.742 564 V HN 0.047 nan 8.190 nan 0.000 0.474 565 L N 1.736 122.905 121.223 -0.091 0.000 2.375 565 L HA 0.509 4.880 4.340 0.052 0.000 0.271 565 L C 0.666 177.436 176.870 -0.165 0.000 1.107 565 L CA -0.009 54.759 54.840 -0.119 0.000 0.806 565 L CB 0.050 42.054 42.059 -0.092 0.000 1.146 565 L HN 0.313 nan 8.230 nan 0.000 0.447 566 N N 1.585 120.151 118.700 -0.224 0.000 2.714 566 N HA -0.215 4.557 4.740 0.052 0.000 0.253 566 N C 0.488 175.824 175.510 -0.291 0.000 1.024 566 N CA 0.658 53.498 53.050 -0.351 0.000 0.726 566 N CB -0.654 37.629 38.487 -0.340 0.000 0.908 566 N HN 0.661 nan 8.380 nan 0.000 0.542 567 D N 0.615 120.866 120.400 -0.248 0.000 2.172 567 D HA -0.182 4.489 4.640 0.052 0.000 0.196 567 D C 1.660 177.867 176.300 -0.154 0.000 0.999 567 D CA 1.268 55.143 54.000 -0.207 0.000 0.856 567 D CB 0.160 40.860 40.800 -0.166 0.000 0.934 567 D HN 0.589 nan 8.370 nan 0.000 0.453 568 K N -0.162 120.105 120.400 -0.222 0.000 2.074 568 K HA -0.181 4.170 4.320 0.052 0.000 0.209 568 K C 1.961 178.590 176.600 0.048 0.000 1.048 568 K CA 1.011 57.206 56.287 -0.153 0.000 0.926 568 K CB -0.273 32.052 32.500 -0.292 0.000 0.713 568 K HN 0.290 nan 8.250 nan 0.000 0.444 569 Y N 1.154 121.485 120.300 0.051 0.000 2.519 569 Y HA 0.102 4.684 4.550 0.052 0.000 0.287 569 Y C 1.061 177.042 175.900 0.136 0.000 1.128 569 Y CA -0.309 57.874 58.100 0.139 0.000 1.282 569 Y CB -0.506 38.062 38.460 0.180 0.000 1.027 569 Y HN -0.036 nan 8.280 nan 0.000 0.551 570 K N 1.031 121.547 120.400 0.194 0.000 2.319 570 K HA 0.144 4.495 4.320 0.052 0.000 0.265 570 K C -0.217 176.461 176.600 0.129 0.000 1.000 570 K CA -0.240 56.121 56.287 0.124 0.000 0.943 570 K CB 0.356 32.855 32.500 -0.001 0.000 0.950 570 K HN 0.106 nan 8.250 nan 0.000 0.485 571 I N 2.389 123.022 120.570 0.104 0.000 2.396 571 I HA 0.116 4.317 4.170 0.052 0.000 0.292 571 I C -0.587 175.516 176.117 -0.022 0.000 0.999 571 I CA 0.169 61.502 61.300 0.055 0.000 1.310 571 I CB 1.004 39.014 38.000 0.018 0.000 1.404 571 I HN 0.793 nan 8.210 nan 0.000 0.496 572 S N 4.481 120.139 115.700 -0.070 0.000 2.618 572 S HA 0.293 4.795 4.470 0.052 0.000 0.277 572 S C 0.170 174.647 174.600 -0.205 0.000 1.138 572 S CA -0.713 57.428 58.200 -0.097 0.000 0.844 572 S CB 1.730 64.912 63.200 -0.031 0.000 1.127 572 S HN 0.647 nan 8.310 nan 0.000 0.474 573 Q N 1.227 120.909 119.800 -0.196 0.000 2.084 573 Q HA 0.036 4.408 4.340 0.052 0.000 0.202 573 Q C 2.218 178.072 176.000 -0.242 0.000 0.978 573 Q CA 2.609 58.232 55.803 -0.300 0.000 0.844 573 Q CB -1.087 27.570 28.738 -0.134 0.000 0.898 573 Q HN 0.947 nan 8.270 nan 0.000 0.426 574 A N 0.506 123.298 122.820 -0.045 0.000 1.892 574 A HA -0.277 4.074 4.320 0.052 0.000 0.218 574 A C 2.050 179.649 177.584 0.025 0.000 1.188 574 A CA 2.031 54.101 52.037 0.055 0.000 0.631 574 A CB -0.583 18.456 19.000 0.065 0.000 0.822 574 A HN 0.392 nan 8.150 nan 0.000 0.447 575 K N -0.828 119.561 120.400 -0.019 0.000 2.148 575 K HA 0.005 4.356 4.320 0.052 0.000 0.204 575 K C 1.793 178.395 176.600 0.002 0.000 1.050 575 K CA 1.130 57.442 56.287 0.042 0.000 0.942 575 K CB -0.278 32.279 32.500 0.094 0.000 0.724 575 K HN 0.574 nan 8.250 nan 0.000 0.446 576 I N -0.616 119.758 120.570 -0.326 0.000 2.163 576 I HA -0.280 3.921 4.170 0.052 0.000 0.240 576 I C 1.904 177.838 176.117 -0.305 0.000 1.081 576 I CA 1.508 62.395 61.300 -0.689 0.000 1.353 576 I CB -0.239 36.948 38.000 -1.355 0.000 1.054 576 I HN 0.324 nan 8.210 nan 0.000 0.407 577 W N 0.863 122.091 121.300 -0.120 0.000 2.358 577 W HA -0.247 4.443 4.660 0.050 0.000 0.303 577 W C 2.293 178.792 176.519 -0.033 0.000 1.208 577 W CA 0.681 57.975 57.345 -0.084 0.000 1.274 577 W CB -0.426 28.991 29.460 -0.072 0.000 1.138 577 W HN 0.167 nan 8.180 nan 0.000 0.515 578 D N -0.517 120.017 120.400 0.223 0.000 2.178 578 D HA -0.151 4.520 4.640 0.052 0.000 0.201 578 D C 1.992 178.384 176.300 0.153 0.000 0.980 578 D CA 1.623 55.721 54.000 0.164 0.000 0.842 578 D CB -0.244 40.638 40.800 0.136 0.000 0.948 578 D HN -0.125 nan 8.370 nan 0.000 0.472 579 T N 0.166 114.835 114.554 0.192 0.000 2.821 579 T HA -0.057 4.324 4.350 0.052 0.000 0.267 579 T C 1.827 176.599 174.700 0.120 0.000 1.046 579 T CA 0.485 62.722 62.100 0.230 0.000 1.139 579 T CB 0.023 69.154 68.868 0.439 0.000 0.871 579 T HN 0.165 nan 8.240 nan 0.000 0.454 580 I N 1.320 121.875 120.570 -0.025 0.000 2.202 580 I HA -0.062 4.139 4.170 0.052 0.000 0.242 580 I C 2.469 178.566 176.117 -0.033 0.000 1.091 580 I CA 1.306 62.430 61.300 -0.295 0.000 1.368 580 I CB -1.008 36.861 38.000 -0.219 0.000 1.058 580 I HN 0.267 nan 8.210 nan 0.000 0.410 581 E N 1.037 121.273 120.200 0.060 0.000 2.204 581 E HA -0.157 4.224 4.350 0.052 0.000 0.194 581 E C 1.840 178.472 176.600 0.054 0.000 0.989 581 E CA 0.697 57.143 56.400 0.076 0.000 0.824 581 E CB 0.011 29.771 29.700 0.100 0.000 0.756 581 E HN 0.446 nan 8.360 nan 0.000 0.477 582 K N 0.076 120.517 120.400 0.068 0.000 2.418 582 K HA 0.110 4.462 4.320 0.052 0.000 0.195 582 K C 1.272 177.911 176.600 0.065 0.000 1.035 582 K CA 0.205 56.529 56.287 0.061 0.000 1.003 582 K CB 0.432 32.979 32.500 0.077 0.000 0.793 582 K HN -0.117 nan 8.250 nan 0.000 0.494 583 S N 1.312 117.063 115.700 0.085 0.000 2.583 583 S HA 0.033 4.534 4.470 0.052 0.000 0.239 583 S C -0.031 174.470 174.600 -0.165 0.000 0.966 583 S CA -0.446 57.787 58.200 0.055 0.000 0.973 583 S CB 0.092 63.479 63.200 0.311 0.000 0.794 583 S HN 0.180 nan 8.310 nan 0.000 0.463 584 D N 0.741 121.084 120.400 -0.094 0.000 2.390 584 D HA 0.133 4.804 4.640 0.052 0.000 0.249 584 D C 0.287 176.521 176.300 -0.111 0.000 1.144 584 D CA -0.273 53.654 54.000 -0.121 0.000 0.880 584 D CB 0.330 41.138 40.800 0.013 0.000 1.182 584 D HN 0.088 nan 8.370 nan 0.000 0.451 585 F N 1.279 121.303 119.950 0.123 0.000 2.748 585 F HA 0.196 4.753 4.527 0.049 0.000 0.299 585 F C 1.808 177.660 175.800 0.086 0.000 1.154 585 F CA -0.042 58.014 58.000 0.094 0.000 1.446 585 F CB -0.432 38.621 39.000 0.087 0.000 1.112 585 F HN 0.256 nan 8.300 nan 0.000 0.584 586 G N -1.218 107.710 108.800 0.214 0.000 2.372 586 G HA2 0.354 4.345 3.960 0.052 0.000 0.283 586 G HA3 0.354 4.345 3.960 0.052 0.000 0.283 586 G C 0.128 175.077 174.900 0.082 0.000 1.177 586 G CA -0.347 44.844 45.100 0.153 0.000 0.842 586 G HN 0.258 nan 8.290 nan 0.000 0.503 587 c N 0.543 119.184 118.600 0.069 0.000 2.742 587 c HA 0.290 4.892 4.570 0.052 0.000 0.284 587 c C 2.002 176.083 174.090 -0.016 0.000 1.481 587 c CA 1.076 57.425 56.329 0.034 0.000 1.809 587 c CB -0.505 42.044 42.510 0.065 0.000 1.991 587 c HN 0.857 nan 8.230 nan 0.000 0.660 588 T N -0.525 114.039 114.554 0.016 0.000 2.814 588 T HA 0.553 4.934 4.350 0.052 0.000 0.284 588 T C 0.516 175.184 174.700 -0.053 0.000 0.998 588 T CA 0.295 62.397 62.100 0.004 0.000 0.935 588 T CB 0.960 69.889 68.868 0.101 0.000 1.167 588 T HN 0.377 nan 8.240 nan 0.000 0.545 589 A N -0.657 122.143 122.820 -0.033 0.000 2.423 589 A HA 0.720 5.072 4.320 0.052 0.000 0.246 589 A C 0.969 178.617 177.584 0.106 0.000 1.278 589 A CA 0.209 52.224 52.037 -0.036 0.000 0.903 589 A CB -0.871 18.079 19.000 -0.083 0.000 0.997 589 A HN 1.744 nan 8.150 nan 0.000 0.510 590 G N -2.210 106.661 108.800 0.119 0.000 2.345 590 G HA2 0.485 4.476 3.960 0.052 0.000 0.310 590 G HA3 0.485 4.476 3.960 0.052 0.000 0.310 590 G C -0.009 174.982 174.900 0.152 0.000 1.476 590 G CA 0.148 45.323 45.100 0.125 0.000 0.978 590 G HN 1.494 nan 8.290 nan 0.000 0.656 591 S N -1.748 114.007 115.700 0.091 0.000 2.991 591 S HA 0.354 4.855 4.470 0.052 0.000 0.630 591 S C 1.128 175.743 174.600 0.025 0.000 3.057 591 S CA 2.361 60.598 58.200 0.062 0.000 3.520 591 S CB -0.976 62.322 63.200 0.163 0.000 0.309 591 S HN 3.106 nan 8.310 nan 0.000 1.629 592 G N -0.869 107.853 108.800 -0.130 0.000 2.313 592 G HA2 0.439 4.430 3.960 0.052 0.000 0.296 592 G HA3 0.439 4.430 3.960 0.052 0.000 0.296 592 G C -0.445 173.908 174.900 -0.912 0.000 1.356 592 G CA 0.735 45.494 45.100 -0.567 0.000 0.833 592 G HN 0.907 nan 8.290 nan 0.000 0.552 593 Q N 0.105 119.343 119.800 -0.937 0.000 1.755 593 Q HA 0.073 4.445 4.340 0.052 0.000 0.320 593 Q C 1.606 177.442 176.000 -0.274 0.000 0.959 593 Q CA 1.582 57.086 55.803 -0.498 0.000 0.889 593 Q CB -0.342 28.258 28.738 -0.230 0.000 0.920 593 Q HN 0.793 nan 8.270 nan 0.000 0.421 594 N N 0.716 119.283 118.700 -0.222 0.000 2.263 594 N HA -0.079 4.692 4.740 0.052 0.000 0.239 594 N C 0.386 175.856 175.510 -0.067 0.000 1.317 594 N CA 0.518 53.419 53.050 -0.248 0.000 0.909 594 N CB -0.308 38.095 38.487 -0.140 0.000 1.171 594 N HN 0.519 nan 8.380 nan 0.000 0.492 595 N N -0.038 118.648 118.700 -0.024 0.000 2.223 595 N HA -0.151 4.620 4.740 0.052 0.000 0.185 595 N C 1.469 177.130 175.510 0.251 0.000 1.016 595 N CA 1.163 54.348 53.050 0.225 0.000 0.863 595 N CB -0.605 37.980 38.487 0.163 0.000 0.983 595 N HN 0.566 nan 8.380 nan 0.000 0.429 596 L N -0.133 121.159 121.223 0.115 0.000 2.046 596 L HA -0.008 4.363 4.340 0.052 0.000 0.208 596 L C 2.636 179.595 176.870 0.149 0.000 1.077 596 L CA 1.467 56.375 54.840 0.114 0.000 0.747 596 L CB -1.112 40.957 42.059 0.016 0.000 0.896 596 L HN 0.400 nan 8.230 nan 0.000 0.432 597 G N -0.153 108.689 108.800 0.071 0.000 2.469 597 G HA2 -0.230 3.761 3.960 0.052 0.000 0.219 597 G HA3 -0.230 3.761 3.960 0.052 0.000 0.219 597 G C 1.617 176.544 174.900 0.046 0.000 1.150 597 G CA 0.998 46.112 45.100 0.023 0.000 0.763 597 G HN 0.174 nan 8.290 nan 0.000 0.561 598 V N 0.480 120.433 119.914 0.064 0.000 2.231 598 V HA -0.220 3.931 4.120 0.052 0.000 0.248 598 V C 2.540 178.612 176.094 -0.036 0.000 1.054 598 V CA 2.180 64.468 62.300 -0.020 0.000 1.015 598 V CB -0.717 31.041 31.823 -0.110 0.000 0.638 598 V HN 0.364 nan 8.190 nan 0.000 0.444 599 F N 0.426 120.395 119.950 0.031 0.000 2.069 599 F HA -0.194 4.363 4.527 0.051 0.000 0.298 599 F C 2.517 178.340 175.800 0.039 0.000 1.113 599 F CA 2.101 60.120 58.000 0.032 0.000 1.214 599 F CB -0.722 38.277 39.000 -0.001 0.000 0.978 599 F HN 0.171 nan 8.300 nan 0.000 0.474 600 E N -0.000 120.336 120.200 0.226 0.000 2.114 600 E HA -0.261 4.120 4.350 0.052 0.000 0.199 600 E C 1.664 178.335 176.600 0.118 0.000 1.008 600 E CA 1.743 58.226 56.400 0.137 0.000 0.810 600 E CB -0.307 29.450 29.700 0.096 0.000 0.739 600 E HN 0.371 nan 8.360 nan 0.000 0.456 601 D N -0.383 120.078 120.400 0.101 0.000 2.269 601 D HA -0.036 4.635 4.640 0.052 0.000 0.208 601 D C 1.493 177.852 176.300 0.097 0.000 0.963 601 D CA 0.922 54.977 54.000 0.093 0.000 0.864 601 D CB -0.017 40.834 40.800 0.084 0.000 0.936 601 D HN 0.188 nan 8.370 nan 0.000 0.505 602 A N -0.447 122.432 122.820 0.098 0.000 2.169 602 A HA 0.424 4.775 4.320 0.052 0.000 0.212 602 A C 1.699 179.376 177.584 0.155 0.000 1.153 602 A CA 0.996 53.099 52.037 0.112 0.000 0.756 602 A CB -0.063 18.979 19.000 0.071 0.000 0.813 602 A HN 0.224 nan 8.150 nan 0.000 0.471 603 G N -1.275 107.621 108.800 0.161 0.000 2.140 603 G HA2 -0.151 3.840 3.960 0.052 0.000 0.211 603 G HA3 -0.151 3.840 3.960 0.052 0.000 0.211 603 G C -0.116 174.886 174.900 0.171 0.000 1.013 603 G CA 0.200 45.413 45.100 0.189 0.000 0.705 603 G HN 0.389 nan 8.290 nan 0.000 0.508 604 L N -0.117 121.211 121.223 0.175 0.000 2.332 604 L HA 0.870 5.241 4.340 0.052 0.000 0.269 604 L C 0.587 177.536 176.870 0.133 0.000 1.016 604 L CA -0.752 54.197 54.840 0.181 0.000 0.809 604 L CB 2.042 44.280 42.059 0.298 0.000 1.280 604 L HN 0.339 nan 8.230 nan 0.000 0.447 605 A N 2.260 125.123 122.820 0.073 0.000 2.318 605 A HA 0.705 5.057 4.320 0.052 0.000 0.317 605 A C -1.294 176.253 177.584 -0.060 0.000 1.159 605 A CA -0.366 51.673 52.037 0.003 0.000 0.799 605 A CB 1.333 20.320 19.000 -0.021 0.000 1.194 605 A HN 0.464 nan 8.150 nan 0.000 0.479 606 L N 2.071 123.202 121.223 -0.153 0.000 2.362 606 L HA 0.898 5.270 4.340 0.052 0.000 0.271 606 L C -0.211 176.534 176.870 -0.208 0.000 1.002 606 L CA 0.263 54.926 54.840 -0.294 0.000 0.818 606 L CB 2.293 43.925 42.059 -0.711 0.000 1.298 606 L HN 0.706 nan 8.230 nan 0.000 0.420 607 T N 2.463 116.916 114.554 -0.169 0.000 2.956 607 T HA 0.798 5.179 4.350 0.052 0.000 0.312 607 T C -0.818 173.834 174.700 -0.080 0.000 1.151 607 T CA 0.267 62.302 62.100 -0.108 0.000 1.024 607 T CB 1.072 69.903 68.868 -0.062 0.000 1.140 607 T HN 1.002 nan 8.240 nan 0.000 0.473 608 T N -0.306 114.215 114.554 -0.055 0.000 2.838 608 T HA 0.516 4.898 4.350 0.052 0.000 0.292 608 T C 1.037 175.754 174.700 0.029 0.000 1.113 608 T CA -0.092 62.004 62.100 -0.007 0.000 1.008 608 T CB 1.170 70.019 68.868 -0.032 0.000 1.259 608 T HN 0.648 nan 8.240 nan 0.000 0.520 609 S N -0.691 115.056 115.700 0.078 0.000 2.754 609 S HA 0.119 4.621 4.470 0.052 0.000 0.223 609 S C 0.974 175.607 174.600 0.054 0.000 0.951 609 S CA 0.270 58.529 58.200 0.100 0.000 0.954 609 S CB -1.225 62.105 63.200 0.215 0.000 0.780 609 S HN 1.015 nan 8.310 nan 0.000 0.509 610 T N -1.329 113.237 114.554 0.021 0.000 3.296 610 T HA 0.368 4.749 4.350 0.052 0.000 0.285 610 T C 0.091 174.784 174.700 -0.011 0.000 1.014 610 T CA -0.700 61.403 62.100 0.004 0.000 0.920 610 T CB -0.434 68.430 68.868 -0.007 0.000 1.143 610 T HN 0.233 nan 8.240 nan 0.000 0.522 611 N N 0.460 119.154 118.700 -0.010 0.000 2.708 611 N HA -0.126 4.646 4.740 0.052 0.000 0.251 611 N C -0.524 174.965 175.510 -0.036 0.000 1.123 611 N CA 0.290 53.328 53.050 -0.020 0.000 0.739 611 N CB -1.446 37.031 38.487 -0.015 0.000 1.113 611 N HN 0.497 nan 8.380 nan 0.000 0.561 612 L N 1.063 122.257 121.223 -0.049 0.000 2.328 612 L HA 0.342 4.713 4.340 0.052 0.000 0.280 612 L C -0.308 176.505 176.870 -0.095 0.000 1.111 612 L CA -0.317 54.480 54.840 -0.073 0.000 0.909 612 L CB 0.054 42.060 42.059 -0.087 0.000 1.277 612 L HN 0.011 nan 8.230 nan 0.000 0.433 613 N N 1.211 119.863 118.700 -0.079 0.000 2.370 613 N HA 0.487 5.258 4.740 0.052 0.000 0.303 613 N C -0.501 174.961 175.510 -0.080 0.000 1.103 613 N CA -0.431 52.568 53.050 -0.085 0.000 0.848 613 N CB 1.666 40.114 38.487 -0.065 0.000 1.235 613 N HN 0.499 nan 8.380 nan 0.000 0.496 614 T N -1.658 112.845 114.554 -0.085 0.000 2.794 614 T HA 0.225 4.606 4.350 0.052 0.000 0.296 614 T C 0.480 175.158 174.700 -0.038 0.000 0.949 614 T CA -0.873 61.197 62.100 -0.050 0.000 1.101 614 T CB 0.127 68.974 68.868 -0.035 0.000 0.905 614 T HN 0.493 nan 8.240 nan 0.000 0.516 615 K N 3.122 123.508 120.400 -0.024 0.000 2.508 615 K HA -0.017 4.334 4.320 0.052 0.000 0.273 615 K C 0.194 176.778 176.600 -0.027 0.000 0.964 615 K CA -0.471 55.801 56.287 -0.024 0.000 0.948 615 K CB 0.387 32.882 32.500 -0.010 0.000 0.917 615 K HN 0.500 nan 8.250 nan 0.000 0.512 616 Q N 1.290 121.066 119.800 -0.040 0.000 2.492 616 Q HA 0.052 4.423 4.340 0.052 0.000 0.238 616 Q C -0.437 175.559 176.000 -0.007 0.000 1.045 616 Q CA 0.324 56.096 55.803 -0.051 0.000 0.934 616 Q CB 0.856 29.535 28.738 -0.098 0.000 1.276 616 Q HN 0.586 nan 8.270 nan 0.000 0.521 617 R N 0.114 120.625 120.500 0.019 0.000 2.437 617 R HA 0.296 4.668 4.340 0.052 0.000 0.310 617 R C 0.686 177.043 176.300 0.095 0.000 0.955 617 R CA -0.127 56.005 56.100 0.053 0.000 0.851 617 R CB 0.896 31.223 30.300 0.044 0.000 1.161 617 R HN 0.630 nan 8.270 nan 0.000 0.446 618 S N 2.059 117.806 115.700 0.078 0.000 2.355 618 S HA 0.027 4.528 4.470 0.052 0.000 0.210 618 S C 0.528 175.177 174.600 0.082 0.000 1.035 618 S CA 1.021 59.273 58.200 0.087 0.000 1.011 618 S CB -0.063 63.177 63.200 0.067 0.000 1.000 618 S HN 0.743 nan 8.310 nan 0.000 0.423 619 A N -0.481 122.379 122.820 0.066 0.000 2.386 619 A HA 0.825 5.176 4.320 0.052 0.000 0.308 619 A C 0.836 178.462 177.584 0.070 0.000 1.128 619 A CA -0.106 51.965 52.037 0.056 0.000 0.789 619 A CB 0.802 19.838 19.000 0.060 0.000 1.325 619 A HN 0.419 nan 8.150 nan 0.000 0.437 620 A N -0.017 122.849 122.820 0.078 0.000 2.168 620 A HA 0.146 4.497 4.320 0.052 0.000 0.215 620 A C 0.906 178.633 177.584 0.238 0.000 1.152 620 A CA 1.127 53.257 52.037 0.156 0.000 0.716 620 A CB -0.262 18.845 19.000 0.178 0.000 0.794 620 A HN 0.607 nan 8.150 nan 0.000 0.465 621 K N -0.505 119.986 120.400 0.152 0.000 2.182 621 K HA 0.444 4.796 4.320 0.052 0.000 0.262 621 K C -0.891 175.772 176.600 0.105 0.000 0.957 621 K CA -0.773 55.592 56.287 0.131 0.000 0.842 621 K CB 1.510 34.069 32.500 0.098 0.000 1.099 621 K HN 0.245 nan 8.250 nan 0.000 0.438 622 c N 3.554 122.213 118.600 0.098 0.000 2.676 622 c HA 0.182 4.783 4.570 0.052 0.000 0.416 622 c C -1.567 172.560 174.090 0.062 0.000 1.299 622 c CA -1.159 55.219 56.329 0.081 0.000 2.048 622 c CB -0.816 41.736 42.510 0.069 0.000 2.713 622 c HN 0.680 nan 8.230 nan 0.000 0.624 623 P HA 0.059 nan 4.420 nan 0.000 0.267 623 P C -0.219 177.105 177.300 0.040 0.000 1.195 623 P CA 0.200 63.329 63.100 0.049 0.000 0.773 623 P CB 0.340 32.071 31.700 0.052 0.000 0.837 624 Q N 0.000 119.821 119.800 0.036 0.000 2.315 624 Q HA 0.000 4.371 4.340 0.052 0.000 0.214 624 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 624 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 624 Q HN 0.000 nan 8.270 nan 0.000 0.481