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 3mhs_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMSICPHIQQ VFQNEKSKDG VLKTCNAARY ILNHSVPKEK FLNTMKCGTC DATA SEQUENCE HEINSGATFM CLQCGFCGCW NHSHFLSHSK QIGHIFGINS NNGLLFCFKC DATA SEQUENCE EDYIGNIDLI NDAILAKYWD DVCTKTMVPS MERRDGLSGL INMGSTCFMS DATA SEQUENCE SILQCLIHNP YFIRHSMSQI HSNNCKVRSP DKCFSCALDK IVHELYGALN DATA SEQUENCE TXXXXXXXXS TNRQTGFIYL LTCAWKINQN LAGYSQQDAH EFWQFIINQI DATA SEQUENCE HQSYVLDLPN XXXXXXXNNK QCECIVHTVF EGSLESSIVC PGCQNNSKTT DATA SEQUENCE IDPFLDLSLD IKDKKKLYEC LDSFHKKEQL KDFNYHCGEC NSTQDAIKQL DATA SEQUENCE GIHKLPSVLV LQLKRFEHLL NGSNRKLDDF IEFPTYLNMK NYCSTKEKDK DATA SEQUENCE XXENGKVPDI IYELIGIVSH KGTVNEGHYI AFCKISGGQW FKFNDSMVSS DATA SEQUENCE ISQEEVLKEQ AYLLFYTIRQ VN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.589 177.584 0.009 0.000 1.274 0 A CA 0.000 52.043 52.037 0.010 0.000 0.836 0 A CB 0.000 19.005 19.000 0.008 0.000 0.831 1 M N 2.324 121.931 119.600 0.011 0.000 2.286 1 M HA 0.037 4.517 4.480 0.000 0.000 0.365 1 M C 1.105 177.407 176.300 0.005 0.000 1.443 1 M CA 0.890 56.196 55.300 0.009 0.000 0.951 1 M CB 0.259 32.867 32.600 0.013 0.000 1.961 1 M HN 0.914 nan 8.290 nan 0.000 0.468 2 S N 4.232 119.931 115.700 -0.000 0.000 2.693 2 S HA 0.791 5.261 4.470 0.000 0.000 0.276 2 S C -0.280 174.311 174.600 -0.014 0.000 1.192 2 S CA -0.982 57.213 58.200 -0.009 0.000 0.994 2 S CB 1.556 64.749 63.200 -0.013 0.000 1.012 2 S HN 0.582 nan 8.310 nan 0.000 0.550 3 I N 0.369 120.923 120.570 -0.026 0.000 2.603 3 I HA 0.319 4.490 4.170 0.000 0.000 0.300 3 I C 0.241 176.328 176.117 -0.051 0.000 1.017 3 I CA -0.846 60.430 61.300 -0.039 0.000 1.098 3 I CB 1.679 39.650 38.000 -0.049 0.000 1.279 3 I HN 0.916 nan 8.210 nan 0.000 0.437 4 C N 8.347 127.620 119.300 -0.045 0.000 2.519 4 C HA 0.096 4.556 4.460 0.000 0.000 0.402 4 C C -0.740 174.208 174.990 -0.070 0.000 1.475 4 C CA -0.874 58.136 59.018 -0.012 0.000 1.504 4 C CB -0.264 27.508 27.740 0.054 0.000 2.454 4 C HN 0.638 nan 8.230 nan 0.000 0.615 5 P HA -0.045 nan 4.420 nan 0.000 0.229 5 P C 0.687 177.846 177.300 -0.234 0.000 1.160 5 P CA 1.515 64.469 63.100 -0.242 0.000 0.777 5 P CB -0.079 31.429 31.700 -0.319 0.000 0.814 6 H N -0.633 118.474 119.070 0.062 0.000 2.363 6 H HA 0.004 4.561 4.556 0.000 0.000 0.301 6 H C 1.935 177.412 175.328 0.247 0.000 1.074 6 H CA 0.812 56.949 56.048 0.148 0.000 1.354 6 H CB -0.757 29.076 29.762 0.119 0.000 1.397 6 H HN 0.038 nan 8.280 nan 0.000 0.516 7 I N 0.832 121.555 120.570 0.254 0.000 2.439 7 I HA -0.178 3.992 4.170 0.000 0.000 0.251 7 I C 1.916 177.909 176.117 -0.208 0.000 1.139 7 I CA 1.206 62.452 61.300 -0.090 0.000 1.438 7 I CB -0.236 37.525 38.000 -0.400 0.000 1.085 7 I HN 0.215 nan 8.210 nan 0.000 0.427 8 Q N -0.336 119.383 119.800 -0.135 0.000 2.084 8 Q HA -0.293 4.048 4.340 0.000 0.000 0.202 8 Q C 2.215 178.241 176.000 0.043 0.000 0.978 8 Q CA 1.906 57.666 55.803 -0.072 0.000 0.844 8 Q CB -0.245 28.459 28.738 -0.056 0.000 0.898 8 Q HN 0.616 nan 8.270 nan 0.000 0.426 9 Q N 0.115 119.946 119.800 0.053 0.000 2.084 9 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 9 Q C 2.094 178.177 176.000 0.139 0.000 0.978 9 Q CA 1.333 57.188 55.803 0.086 0.000 0.844 9 Q CB 0.135 28.924 28.738 0.084 0.000 0.898 9 Q HN 0.224 nan 8.270 nan 0.000 0.426 10 V N 0.277 120.303 119.914 0.187 0.000 2.343 10 V HA -0.237 3.883 4.120 0.000 0.000 0.247 10 V C 1.852 178.117 176.094 0.285 0.000 1.051 10 V CA 1.695 64.133 62.300 0.230 0.000 1.036 10 V CB -0.562 31.415 31.823 0.256 0.000 0.654 10 V HN 0.402 nan 8.190 nan 0.000 0.451 11 F N -0.323 119.624 119.950 -0.005 0.000 2.699 11 F HA -0.118 4.409 4.527 0.000 0.000 0.298 11 F C 2.410 178.209 175.800 -0.002 0.000 1.154 11 F CA 0.447 58.437 58.000 -0.018 0.000 1.457 11 F CB -0.070 38.912 39.000 -0.029 0.000 1.106 11 F HN 0.230 nan 8.300 nan 0.000 0.585 12 Q N -0.205 119.693 119.800 0.163 0.000 2.437 12 Q HA -0.130 4.210 4.340 0.000 0.000 0.210 12 Q C 0.430 176.460 176.000 0.050 0.000 0.972 12 Q CA 0.450 56.306 55.803 0.089 0.000 0.903 12 Q CB -0.085 28.698 28.738 0.074 0.000 0.967 12 Q HN 0.140 nan 8.270 nan 0.000 0.486 13 N N 0.454 119.177 118.700 0.039 0.000 2.407 13 N HA 0.032 4.772 4.740 0.000 0.000 0.277 13 N C 0.008 175.491 175.510 -0.044 0.000 0.995 13 N CA 0.006 53.059 53.050 0.006 0.000 0.903 13 N CB 1.398 39.896 38.487 0.019 0.000 1.218 13 N HN -0.007 nan 8.380 nan 0.000 0.487 14 E N 2.419 122.587 120.200 -0.054 0.000 2.072 14 E HA -0.135 4.215 4.350 0.000 0.000 0.191 14 E C 0.771 177.305 176.600 -0.110 0.000 0.985 14 E CA 1.254 57.597 56.400 -0.094 0.000 0.801 14 E CB 0.335 29.996 29.700 -0.065 0.000 0.750 14 E HN 0.607 nan 8.360 nan 0.000 0.452 15 K N 0.326 120.683 120.400 -0.072 0.000 2.097 15 K HA -0.039 4.281 4.320 0.000 0.000 0.205 15 K C 2.358 178.915 176.600 -0.071 0.000 1.050 15 K CA 0.978 57.225 56.287 -0.067 0.000 0.938 15 K CB 0.021 32.498 32.500 -0.040 0.000 0.718 15 K HN -0.076 nan 8.250 nan 0.000 0.442 16 S N 1.488 117.155 115.700 -0.055 0.000 2.356 16 S HA -0.197 4.273 4.470 0.000 0.000 0.223 16 S C 1.890 176.426 174.600 -0.107 0.000 1.032 16 S CA 1.536 59.714 58.200 -0.037 0.000 1.005 16 S CB -0.159 63.051 63.200 0.017 0.000 0.867 16 S HN 0.332 nan 8.310 nan 0.000 0.449 17 K N 1.385 121.644 120.400 -0.235 0.000 2.044 17 K HA -0.213 4.107 4.320 0.000 0.000 0.210 17 K C 1.375 177.722 176.600 -0.420 0.000 1.049 17 K CA 2.004 57.934 56.287 -0.595 0.000 0.927 17 K CB -0.277 31.732 32.500 -0.819 0.000 0.713 17 K HN 0.123 nan 8.250 nan 0.000 0.443 18 D N -0.074 120.166 120.400 -0.267 0.000 2.117 18 D HA -0.104 4.536 4.640 0.000 0.000 0.197 18 D C 1.939 178.162 176.300 -0.127 0.000 0.987 18 D CA 1.488 55.376 54.000 -0.185 0.000 0.829 18 D CB -0.684 40.035 40.800 -0.135 0.000 0.961 18 D HN 0.523 nan 8.370 nan 0.000 0.460 19 G N 0.824 109.567 108.800 -0.096 0.000 2.476 19 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 19 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 19 G C 1.877 176.754 174.900 -0.040 0.000 1.164 19 G CA 1.093 46.161 45.100 -0.052 0.000 0.768 19 G HN 0.249 nan 8.290 nan 0.000 0.560 20 V N 0.961 120.846 119.914 -0.047 0.000 2.255 20 V HA -0.164 3.956 4.120 0.000 0.000 0.247 20 V C 2.945 179.030 176.094 -0.015 0.000 1.051 20 V CA 1.776 64.069 62.300 -0.010 0.000 1.018 20 V CB -0.524 31.330 31.823 0.052 0.000 0.641 20 V HN 0.354 nan 8.190 nan 0.000 0.445 21 L N -0.322 120.863 121.223 -0.064 0.000 2.093 21 L HA -0.192 4.148 4.340 0.000 0.000 0.208 21 L C 2.571 179.414 176.870 -0.045 0.000 1.085 21 L CA 1.813 56.616 54.840 -0.062 0.000 0.755 21 L CB -0.626 41.356 42.059 -0.128 0.000 0.904 21 L HN 0.311 nan 8.230 nan 0.000 0.435 22 K N -0.182 120.187 120.400 -0.052 0.000 2.063 22 K HA -0.175 4.145 4.320 0.000 0.000 0.208 22 K C 1.998 178.591 176.600 -0.011 0.000 1.048 22 K CA 1.930 58.194 56.287 -0.039 0.000 0.928 22 K CB -0.041 32.432 32.500 -0.045 0.000 0.713 22 K HN 0.216 nan 8.250 nan 0.000 0.442 23 T N 0.346 114.903 114.554 0.005 0.000 2.777 23 T HA -0.134 4.216 4.350 0.000 0.000 0.266 23 T C 2.050 176.779 174.700 0.049 0.000 1.040 23 T CA 1.250 63.370 62.100 0.034 0.000 1.141 23 T CB -0.417 68.481 68.868 0.050 0.000 0.868 23 T HN 0.344 nan 8.240 nan 0.000 0.444 24 C N 1.696 121.020 119.300 0.040 0.000 2.413 24 C HA -0.090 4.370 4.460 0.000 0.000 0.276 24 C C 2.695 177.716 174.990 0.052 0.000 1.236 24 C CA 0.668 59.716 59.018 0.050 0.000 1.735 24 C CB -1.487 26.273 27.740 0.034 0.000 2.031 24 C HN 0.643 nan 8.230 nan 0.000 0.474 25 N N 0.824 119.545 118.700 0.035 0.000 2.120 25 N HA -0.111 4.629 4.740 0.000 0.000 0.188 25 N C 1.864 177.425 175.510 0.085 0.000 1.024 25 N CA 1.372 54.451 53.050 0.048 0.000 0.852 25 N CB -0.208 38.287 38.487 0.014 0.000 1.003 25 N HN 0.536 nan 8.380 nan 0.000 0.424 26 A N 1.086 123.941 122.820 0.058 0.000 1.877 26 A HA -0.016 4.305 4.320 0.000 0.000 0.216 26 A C 2.318 179.983 177.584 0.135 0.000 1.186 26 A CA 1.702 53.786 52.037 0.078 0.000 0.620 26 A CB -0.993 18.029 19.000 0.037 0.000 0.822 26 A HN 0.342 nan 8.150 nan 0.000 0.443 27 A N -0.111 122.773 122.820 0.106 0.000 1.883 27 A HA -0.193 4.127 4.320 0.000 0.000 0.217 27 A C 2.251 179.895 177.584 0.102 0.000 1.186 27 A CA 1.689 53.787 52.037 0.102 0.000 0.624 27 A CB -0.483 18.573 19.000 0.094 0.000 0.822 27 A HN 0.560 nan 8.150 nan 0.000 0.444 28 R N -2.422 118.141 120.500 0.104 0.000 2.115 28 R HA -0.104 4.236 4.340 0.000 0.000 0.230 28 R C 2.138 178.515 176.300 0.128 0.000 1.111 28 R CA 1.464 57.616 56.100 0.087 0.000 0.976 28 R CB -0.478 29.866 30.300 0.074 0.000 0.870 28 R HN 0.704 nan 8.270 nan 0.000 0.445 29 Y N 1.440 121.780 120.300 0.067 0.000 2.181 29 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 29 Y C 1.967 177.966 175.900 0.165 0.000 1.146 29 Y CA 1.437 59.609 58.100 0.121 0.000 1.164 29 Y CB -0.111 38.365 38.460 0.027 0.000 0.982 29 Y HN -0.081 nan 8.280 nan 0.000 0.515 30 I N -0.251 120.444 120.570 0.208 0.000 2.208 30 I HA -0.357 3.813 4.170 0.000 0.000 0.245 30 I C 2.209 178.330 176.117 0.007 0.000 1.097 30 I CA 1.423 62.789 61.300 0.111 0.000 1.363 30 I CB -0.409 37.660 38.000 0.116 0.000 1.051 30 I HN 0.263 nan 8.210 nan 0.000 0.413 31 L N 0.098 121.317 121.223 -0.006 0.000 2.131 31 L HA -0.193 4.147 4.340 0.000 0.000 0.210 31 L C 1.723 178.516 176.870 -0.129 0.000 1.092 31 L CA 1.442 56.242 54.840 -0.066 0.000 0.759 31 L CB -0.646 41.379 42.059 -0.057 0.000 0.903 31 L HN 0.280 nan 8.230 nan 0.000 0.435 32 N N -1.639 116.967 118.700 -0.157 0.000 2.467 32 N HA -0.048 4.692 4.740 0.000 0.000 0.184 32 N C 0.578 175.700 175.510 -0.646 0.000 1.106 32 N CA 0.595 53.444 53.050 -0.335 0.000 0.892 32 N CB 0.216 38.521 38.487 -0.303 0.000 0.969 32 N HN 0.295 nan 8.380 nan 0.000 0.454 33 H N -1.514 117.381 119.070 -0.291 0.000 2.651 33 H HA 0.373 4.929 4.556 0.000 0.000 0.241 33 H C -0.601 174.633 175.328 -0.156 0.000 1.225 33 H CA -0.090 55.790 56.048 -0.281 0.000 0.942 33 H CB 0.491 29.941 29.762 -0.519 0.000 1.996 33 H HN -0.071 nan 8.280 nan 0.000 0.600 34 S N 1.628 117.276 115.700 -0.087 0.000 2.532 34 S HA 0.285 4.755 4.470 0.000 0.000 0.299 34 S C 0.457 175.007 174.600 -0.084 0.000 1.105 34 S CA -0.709 57.457 58.200 -0.057 0.000 1.018 34 S CB 2.596 65.762 63.200 -0.056 0.000 1.021 34 S HN 0.279 nan 8.310 nan 0.000 0.483 35 V N 2.414 122.296 119.914 -0.053 0.000 3.051 35 V HA 0.344 4.464 4.120 0.000 0.000 0.306 35 V C -1.991 174.061 176.094 -0.070 0.000 1.083 35 V CA -1.133 61.134 62.300 -0.054 0.000 1.104 35 V CB -0.028 31.782 31.823 -0.021 0.000 1.027 35 V HN 0.573 nan 8.190 nan 0.000 0.483 36 P HA -0.102 nan 4.420 nan 0.000 0.216 36 P C 1.517 178.809 177.300 -0.013 0.000 1.153 36 P CA 1.832 64.862 63.100 -0.117 0.000 0.858 36 P CB 0.037 31.722 31.700 -0.025 0.000 0.789 37 K N -0.299 120.162 120.400 0.102 0.000 2.057 37 K HA -0.143 4.177 4.320 0.000 0.000 0.206 37 K C 2.115 178.788 176.600 0.122 0.000 1.050 37 K CA 1.309 57.703 56.287 0.180 0.000 0.935 37 K CB -0.327 32.240 32.500 0.110 0.000 0.715 37 K HN 0.236 nan 8.250 nan 0.000 0.439 38 E N 0.853 121.081 120.200 0.047 0.000 2.077 38 E HA -0.209 4.141 4.350 0.000 0.000 0.193 38 E C 2.011 178.614 176.600 0.004 0.000 0.989 38 E CA 1.163 57.580 56.400 0.028 0.000 0.800 38 E CB 0.060 29.765 29.700 0.009 0.000 0.746 38 E HN 0.179 nan 8.360 nan 0.000 0.452 39 K N 0.127 120.486 120.400 -0.068 0.000 2.026 39 K HA -0.149 4.171 4.320 0.000 0.000 0.208 39 K C 1.851 178.384 176.600 -0.112 0.000 1.048 39 K CA 1.168 57.370 56.287 -0.142 0.000 0.929 39 K CB -0.090 32.243 32.500 -0.277 0.000 0.713 39 K HN -0.015 nan 8.250 nan 0.000 0.439 40 F N 1.147 121.087 119.950 -0.017 0.000 2.095 40 F HA -0.171 4.356 4.527 0.000 0.000 0.298 40 F C 1.972 177.768 175.800 -0.006 0.000 1.104 40 F CA 1.195 59.187 58.000 -0.014 0.000 1.232 40 F CB -0.328 38.665 39.000 -0.011 0.000 0.987 40 F HN 0.003 nan 8.300 nan 0.000 0.475 41 L N -0.835 120.500 121.223 0.187 0.000 2.341 41 L HA -0.075 4.265 4.340 0.000 0.000 0.214 41 L C 1.465 178.380 176.870 0.075 0.000 1.115 41 L CA 0.841 55.751 54.840 0.117 0.000 0.820 41 L CB -0.324 41.790 42.059 0.092 0.000 0.944 41 L HN 0.176 nan 8.230 nan 0.000 0.452 42 N N -1.656 117.078 118.700 0.056 0.000 2.210 42 N HA 0.017 4.757 4.740 0.000 0.000 0.203 42 N C 1.412 176.933 175.510 0.019 0.000 1.175 42 N CA 1.107 54.178 53.050 0.035 0.000 0.894 42 N CB 0.936 39.443 38.487 0.033 0.000 1.041 42 N HN 0.279 nan 8.380 nan 0.000 0.506 43 T N -3.134 111.426 114.554 0.009 0.000 2.986 43 T HA 0.347 4.697 4.350 0.000 0.000 0.264 43 T C 1.137 175.829 174.700 -0.014 0.000 0.964 43 T CA -0.130 61.964 62.100 -0.010 0.000 0.895 43 T CB 0.182 69.031 68.868 -0.031 0.000 1.163 43 T HN -0.116 nan 8.240 nan 0.000 0.517 44 M N 0.735 120.350 119.600 0.025 0.000 2.502 44 M HA 0.422 4.902 4.480 0.000 0.000 0.351 44 M C 0.061 176.405 176.300 0.075 0.000 1.118 44 M CA -0.255 55.077 55.300 0.053 0.000 0.952 44 M CB 0.934 33.606 32.600 0.121 0.000 1.424 44 M HN -0.005 nan 8.290 nan 0.000 0.529 45 K N 1.268 121.699 120.400 0.052 0.000 2.265 45 K HA 0.313 4.634 4.320 0.000 0.000 0.267 45 K C -0.922 175.679 176.600 0.001 0.000 0.994 45 K CA -0.379 55.941 56.287 0.054 0.000 0.860 45 K CB 1.660 34.203 32.500 0.071 0.000 1.099 45 K HN 0.229 nan 8.250 nan 0.000 0.448 46 C N 4.170 123.480 119.300 0.016 0.000 2.648 46 C HA 0.237 4.698 4.460 0.000 0.000 0.419 46 C C 1.852 176.748 174.990 -0.157 0.000 1.352 46 C CA 0.092 59.080 59.018 -0.049 0.000 1.816 46 C CB -0.678 27.116 27.740 0.091 0.000 2.598 46 C HN 1.029 nan 8.230 nan 0.000 0.598 47 G N 4.152 112.753 108.800 -0.332 0.000 2.559 47 G HA2 -0.034 3.926 3.960 0.000 0.000 0.216 47 G HA3 -0.034 3.926 3.960 0.000 0.000 0.216 47 G C 1.280 176.084 174.900 -0.160 0.000 1.126 47 G CA 1.338 46.317 45.100 -0.201 0.000 0.778 47 G HN 0.781 nan 8.290 nan 0.000 0.543 48 T N -0.370 114.044 114.554 -0.233 0.000 3.044 48 T HA -0.072 4.278 4.350 0.000 0.000 0.237 48 T C 2.405 176.757 174.700 -0.581 0.000 1.001 48 T CA 1.116 62.985 62.100 -0.386 0.000 1.160 48 T CB -0.200 68.331 68.868 -0.562 0.000 0.889 48 T HN 0.520 nan 8.240 nan 0.000 0.442 49 C N 0.539 119.632 119.300 -0.345 0.000 2.912 49 C HA 0.370 4.830 4.460 0.000 0.000 0.274 49 C C 1.084 176.063 174.990 -0.017 0.000 1.248 49 C CA -0.376 58.588 59.018 -0.090 0.000 1.694 49 C CB -1.077 26.819 27.740 0.260 0.000 2.024 49 C HN 0.699 nan 8.230 nan 0.000 0.605 50 H N 0.276 119.399 119.070 0.088 0.000 3.211 50 H HA -0.136 4.420 4.556 0.000 0.000 0.240 50 H C -0.067 175.303 175.328 0.071 0.000 1.148 50 H CA 1.542 57.627 56.048 0.061 0.000 1.160 50 H CB -2.168 27.618 29.762 0.040 0.000 1.232 50 H HN 0.726 nan 8.280 nan 0.000 0.321 51 E N 1.037 121.342 120.200 0.174 0.000 2.366 51 E HA 0.267 4.617 4.350 0.000 0.000 0.266 51 E C 0.795 177.458 176.600 0.104 0.000 1.051 51 E CA -0.588 55.896 56.400 0.141 0.000 0.884 51 E CB 1.028 30.827 29.700 0.165 0.000 1.006 51 E HN 0.087 nan 8.360 nan 0.000 0.417 52 I N 2.285 122.898 120.570 0.070 0.000 2.365 52 I HA 0.044 4.214 4.170 0.000 0.000 0.291 52 I C 0.456 176.602 176.117 0.048 0.000 1.004 52 I CA -0.112 61.222 61.300 0.057 0.000 1.311 52 I CB 0.147 38.148 38.000 0.002 0.000 1.401 52 I HN 0.709 nan 8.210 nan 0.000 0.491 53 N N 2.484 121.226 118.700 0.069 0.000 2.740 53 N HA -0.190 4.550 4.740 0.000 0.000 0.248 53 N C 0.103 175.632 175.510 0.031 0.000 1.062 53 N CA 0.520 53.601 53.050 0.052 0.000 0.704 53 N CB -0.662 37.854 38.487 0.048 0.000 0.968 53 N HN 0.608 nan 8.380 nan 0.000 0.547 54 S N 0.700 116.425 115.700 0.041 0.000 4.175 54 S HA 0.419 4.889 4.470 0.000 0.000 0.193 54 S C 1.090 175.704 174.600 0.024 0.000 1.373 54 S CA 0.546 58.744 58.200 -0.003 0.000 0.908 54 S CB -0.728 62.473 63.200 0.003 0.000 1.547 54 S HN 0.771 nan 8.310 nan 0.000 0.440 55 G N 2.171 110.989 108.800 0.030 0.000 2.645 55 G HA2 -0.057 3.904 3.960 0.000 0.000 0.246 55 G HA3 -0.057 3.904 3.960 0.000 0.000 0.246 55 G C 0.160 175.072 174.900 0.020 0.000 1.322 55 G CA -0.543 44.588 45.100 0.052 0.000 0.898 55 G HN 1.446 nan 8.290 nan 0.000 0.573 56 A N -0.592 122.201 122.820 -0.044 0.000 2.561 56 A HA 0.523 4.844 4.320 0.000 0.000 0.234 56 A C 0.895 178.395 177.584 -0.140 0.000 1.055 56 A CA 1.766 53.681 52.037 -0.204 0.000 0.756 56 A CB -0.105 18.645 19.000 -0.417 0.000 0.986 56 A HN 1.664 nan 8.150 nan 0.000 0.505 57 T N 2.482 116.883 114.554 -0.256 0.000 2.824 57 T HA 0.583 4.933 4.350 0.000 0.000 0.280 57 T C -0.723 173.773 174.700 -0.341 0.000 0.995 57 T CA 0.123 62.150 62.100 -0.123 0.000 1.009 57 T CB 0.438 69.283 68.868 -0.037 0.000 0.955 57 T HN 0.348 nan 8.240 nan 0.000 0.452 58 F N 2.234 122.213 119.950 0.049 0.000 2.458 58 F HA 0.527 5.054 4.527 0.000 0.000 0.336 58 F C 0.429 176.240 175.800 0.018 0.000 1.114 58 F CA -1.185 56.785 58.000 -0.048 0.000 0.987 58 F CB 1.307 40.099 39.000 -0.347 0.000 1.130 58 F HN 0.256 nan 8.300 nan 0.000 0.458 59 M N 3.719 123.426 119.600 0.178 0.000 2.108 59 M HA 0.237 4.717 4.480 0.000 0.000 0.354 59 M C -0.337 176.164 176.300 0.334 0.000 1.229 59 M CA -0.347 55.079 55.300 0.209 0.000 1.081 59 M CB 0.949 33.629 32.600 0.133 0.000 1.606 59 M HN 0.642 nan 8.290 nan 0.000 0.467 60 C N 3.925 123.529 119.300 0.505 0.000 2.642 60 C HA 0.052 4.512 4.460 0.000 0.000 0.420 60 C C 1.822 177.053 174.990 0.401 0.000 1.349 60 C CA -0.307 59.097 59.018 0.643 0.000 1.821 60 C CB -0.182 27.982 27.740 0.706 0.000 2.637 60 C HN 0.965 nan 8.230 nan 0.000 0.605 61 L N 3.827 125.290 121.223 0.400 0.000 2.217 61 L HA -0.036 4.304 4.340 0.000 0.000 0.211 61 L C 2.334 179.301 176.870 0.162 0.000 1.107 61 L CA 1.863 56.862 54.840 0.265 0.000 0.783 61 L CB -0.312 41.931 42.059 0.306 0.000 0.919 61 L HN 0.819 nan 8.230 nan 0.000 0.442 62 Q N -2.393 117.467 119.800 0.100 0.000 2.350 62 Q HA 0.160 4.500 4.340 0.000 0.000 0.225 62 Q C 0.555 176.536 176.000 -0.031 0.000 0.878 62 Q CA 0.535 56.270 55.803 -0.112 0.000 0.935 62 Q CB 0.853 29.235 28.738 -0.594 0.000 1.099 62 Q HN 0.632 nan 8.270 nan 0.000 0.527 63 C N -4.343 115.051 119.300 0.156 0.000 3.295 63 C HA 0.818 5.278 4.460 0.000 0.000 0.370 63 C C 1.411 176.549 174.990 0.246 0.000 1.974 63 C CA -0.233 58.928 59.018 0.237 0.000 1.282 63 C CB 0.718 28.683 27.740 0.376 0.000 2.380 63 C HN 0.251 nan 8.230 nan 0.000 0.443 64 G N -0.621 108.315 108.800 0.227 0.000 3.042 64 G HA2 0.258 4.218 3.960 0.000 0.000 0.212 64 G HA3 0.258 4.218 3.960 0.000 0.000 0.212 64 G C 0.111 175.126 174.900 0.192 0.000 1.166 64 G CA 0.106 45.316 45.100 0.183 0.000 0.767 64 G HN 0.689 nan 8.290 nan 0.000 0.546 65 F N 1.457 121.436 119.950 0.048 0.000 2.518 65 F HA 0.433 4.960 4.527 0.000 0.000 0.359 65 F C 0.149 175.971 175.800 0.036 0.000 1.118 65 F CA -1.039 56.918 58.000 -0.071 0.000 1.287 65 F CB 0.589 39.331 39.000 -0.428 0.000 1.132 65 F HN -0.075 nan 8.300 nan 0.000 0.587 66 C N 4.343 123.183 119.300 -0.768 0.000 2.382 66 C HA 0.842 5.302 4.460 0.000 0.000 0.327 66 C C 0.453 174.871 174.990 -0.953 0.000 1.250 66 C CA -0.549 58.161 59.018 -0.514 0.000 1.707 66 C CB 0.487 28.095 27.740 -0.221 0.000 2.272 66 C HN 1.052 nan 8.230 nan 0.000 0.506 67 G N 0.895 109.619 108.800 -0.127 0.000 2.662 67 G HA2 0.623 4.583 3.960 0.000 0.000 0.302 67 G HA3 0.623 4.583 3.960 0.000 0.000 0.302 67 G C -0.430 174.720 174.900 0.417 0.000 1.389 67 G CA -0.425 44.775 45.100 0.166 0.000 0.998 67 G HN 1.146 nan 8.290 nan 0.000 0.502 68 C N 1.815 121.325 119.300 0.350 0.000 2.500 68 C HA 0.571 5.032 4.460 0.000 0.000 0.367 68 C C 1.431 176.672 174.990 0.418 0.000 1.283 68 C CA -0.874 58.347 59.018 0.339 0.000 2.456 68 C CB 0.899 28.767 27.740 0.213 0.000 2.457 68 C HN 0.837 nan 8.230 nan 0.000 0.632 69 W N 1.642 123.069 121.300 0.210 0.000 2.526 69 W HA 0.018 4.678 4.660 0.000 0.000 0.294 69 W C 2.064 178.590 176.519 0.012 0.000 1.181 69 W CA 1.374 58.822 57.345 0.172 0.000 1.373 69 W CB -0.580 28.996 29.460 0.193 0.000 1.112 69 W HN 0.851 nan 8.180 nan 0.000 0.545 70 N N -0.596 118.193 118.700 0.149 0.000 2.149 70 N HA -0.217 4.523 4.740 0.000 0.000 0.188 70 N C 0.861 176.194 175.510 -0.295 0.000 1.019 70 N CA 1.262 54.255 53.050 -0.095 0.000 0.857 70 N CB -0.393 37.958 38.487 -0.227 0.000 0.997 70 N HN 0.100 nan 8.380 nan 0.000 0.426 71 H N -0.184 118.767 119.070 -0.198 0.000 2.505 71 H HA 0.267 4.823 4.556 0.000 0.000 0.289 71 H C 0.319 175.321 175.328 -0.542 0.000 1.052 71 H CA -0.114 55.666 56.048 -0.447 0.000 1.156 71 H CB 0.430 29.741 29.762 -0.753 0.000 1.507 71 H HN -0.019 nan 8.280 nan 0.000 0.548 72 S N -0.276 115.273 115.700 -0.252 0.000 3.587 72 S HA -0.230 4.240 4.470 0.000 0.000 0.337 72 S C 1.164 175.762 174.600 -0.003 0.000 1.119 72 S CA 0.854 58.944 58.200 -0.184 0.000 0.976 72 S CB -1.808 61.294 63.200 -0.164 0.000 0.922 72 S HN 0.751 nan 8.310 nan 0.000 0.503 73 H N -1.470 117.654 119.070 0.090 0.000 2.436 73 H HA 0.118 4.674 4.556 0.000 0.000 0.294 73 H C 1.818 177.234 175.328 0.145 0.000 1.048 73 H CA 1.168 57.289 56.048 0.122 0.000 1.353 73 H CB -0.021 29.846 29.762 0.176 0.000 1.414 73 H HN 0.537 nan 8.280 nan 0.000 0.536 74 F N 0.713 120.757 119.950 0.158 0.000 2.163 74 F HA -0.158 4.370 4.527 0.000 0.000 0.297 74 F C 2.169 177.748 175.800 -0.368 0.000 1.094 74 F CA 0.421 58.390 58.000 -0.051 0.000 1.290 74 F CB -0.043 38.811 39.000 -0.244 0.000 1.017 74 F HN 0.077 nan 8.300 nan 0.000 0.483 75 L N -0.172 120.960 121.223 -0.152 0.000 2.081 75 L HA -0.228 4.112 4.340 0.000 0.000 0.212 75 L C 2.249 179.028 176.870 -0.151 0.000 1.080 75 L CA 1.970 56.723 54.840 -0.146 0.000 0.754 75 L CB -1.239 40.796 42.059 -0.039 0.000 0.893 75 L HN 0.061 nan 8.230 nan 0.000 0.433 76 S N -1.853 113.781 115.700 -0.111 0.000 2.406 76 S HA -0.185 4.286 4.470 0.000 0.000 0.228 76 S C 1.865 176.320 174.600 -0.242 0.000 1.020 76 S CA 1.062 59.185 58.200 -0.127 0.000 0.965 76 S CB -0.493 62.679 63.200 -0.046 0.000 0.798 76 S HN 0.741 nan 8.310 nan 0.000 0.488 77 H N 2.199 120.980 119.070 -0.482 0.000 2.387 77 H HA -0.051 4.505 4.556 0.000 0.000 0.299 77 H C 2.233 177.203 175.328 -0.597 0.000 1.090 77 H CA 1.884 57.502 56.048 -0.717 0.000 1.332 77 H CB -0.230 28.856 29.762 -1.126 0.000 1.386 77 H HN 0.415 nan 8.280 nan 0.000 0.516 78 S N -0.136 115.268 115.700 -0.493 0.000 2.368 78 S HA -0.123 4.347 4.470 0.000 0.000 0.224 78 S C 1.982 176.414 174.600 -0.281 0.000 1.029 78 S CA 1.055 59.048 58.200 -0.346 0.000 0.988 78 S CB -0.092 62.999 63.200 -0.181 0.000 0.838 78 S HN 0.438 nan 8.310 nan 0.000 0.462 79 K N 0.913 121.170 120.400 -0.237 0.000 2.097 79 K HA 0.019 4.339 4.320 0.000 0.000 0.205 79 K C 2.580 179.049 176.600 -0.219 0.000 1.050 79 K CA 1.462 57.638 56.287 -0.185 0.000 0.938 79 K CB -0.145 32.272 32.500 -0.138 0.000 0.718 79 K HN 0.484 nan 8.250 nan 0.000 0.442 80 Q N -0.276 119.350 119.800 -0.289 0.000 2.259 80 Q HA 0.048 4.388 4.340 0.000 0.000 0.201 80 Q C 1.380 177.162 176.000 -0.364 0.000 0.938 80 Q CA 0.749 56.378 55.803 -0.289 0.000 0.872 80 Q CB 0.403 28.975 28.738 -0.277 0.000 0.971 80 Q HN 0.152 nan 8.270 nan 0.000 0.494 81 I N -1.486 118.747 120.570 -0.561 0.000 3.854 81 I HA 0.213 4.383 4.170 0.000 0.000 0.312 81 I C 1.027 176.786 176.117 -0.597 0.000 1.273 81 I CA 0.546 61.427 61.300 -0.699 0.000 1.298 81 I CB 0.803 38.069 38.000 -1.223 0.000 1.071 81 I HN 0.213 nan 8.210 nan 0.000 0.428 82 G N 0.905 109.443 108.800 -0.436 0.000 2.149 82 G HA2 -0.275 3.685 3.960 0.000 0.000 0.235 82 G HA3 -0.275 3.685 3.960 0.000 0.000 0.235 82 G C 0.093 174.972 174.900 -0.034 0.000 1.018 82 G CA -0.210 44.769 45.100 -0.202 0.000 0.728 82 G HN 0.563 nan 8.290 nan 0.000 0.508 83 H N -0.245 118.668 119.070 -0.262 0.000 2.685 83 H HA 0.446 5.002 4.556 0.000 0.000 0.286 83 H C 1.720 177.035 175.328 -0.023 0.000 1.102 83 H CA -0.334 55.655 56.048 -0.099 0.000 1.254 83 H CB 0.653 30.378 29.762 -0.061 0.000 1.397 83 H HN 0.390 nan 8.280 nan 0.000 0.473 84 I N -0.689 119.875 120.570 -0.009 0.000 3.793 84 I HA 0.218 4.389 4.170 0.000 0.000 0.315 84 I C -0.668 175.405 176.117 -0.073 0.000 1.275 84 I CA 0.274 61.475 61.300 -0.165 0.000 1.214 84 I CB 0.208 37.898 38.000 -0.517 0.000 1.018 84 I HN 0.151 nan 8.210 nan 0.000 0.439 85 F N 1.728 121.944 119.950 0.445 0.000 2.467 85 F HA 0.796 5.323 4.527 0.000 0.000 0.336 85 F C 0.598 176.650 175.800 0.421 0.000 1.123 85 F CA -0.880 57.350 58.000 0.384 0.000 0.964 85 F CB 1.880 41.021 39.000 0.235 0.000 1.136 85 F HN -0.057 nan 8.300 nan 0.000 0.447 86 G N 3.295 112.369 108.800 0.457 0.000 2.612 86 G HA2 0.673 4.634 3.960 0.000 0.000 0.298 86 G HA3 0.673 4.634 3.960 0.000 0.000 0.298 86 G C -1.675 173.454 174.900 0.381 0.000 1.336 86 G CA -0.680 44.528 45.100 0.181 0.000 0.953 86 G HN 0.410 nan 8.290 nan 0.000 0.482 87 I N 2.055 122.818 120.570 0.321 0.000 2.354 87 I HA 0.206 4.376 4.170 0.000 0.000 0.292 87 I C -0.260 175.955 176.117 0.164 0.000 0.989 87 I CA -0.947 60.519 61.300 0.278 0.000 1.188 87 I CB 1.600 39.705 38.000 0.174 0.000 1.342 87 I HN 0.437 nan 8.210 nan 0.000 0.457 88 N N 4.174 122.934 118.700 0.098 0.000 2.452 88 N HA -0.037 4.703 4.740 0.000 0.000 0.266 88 N C 1.056 176.458 175.510 -0.181 0.000 1.175 88 N CA 0.237 53.114 53.050 -0.289 0.000 0.945 88 N CB 1.053 39.428 38.487 -0.186 0.000 1.063 88 N HN 0.623 nan 8.380 nan 0.000 0.472 89 S N 2.923 118.493 115.700 -0.217 0.000 2.515 89 S HA -0.003 4.467 4.470 0.000 0.000 0.231 89 S C 1.076 175.591 174.600 -0.142 0.000 0.987 89 S CA 0.248 58.368 58.200 -0.133 0.000 0.936 89 S CB -0.001 63.133 63.200 -0.110 0.000 0.766 89 S HN 0.581 nan 8.310 nan 0.000 0.528 90 N N 2.725 121.324 118.700 -0.168 0.000 2.416 90 N HA 0.007 4.747 4.740 0.000 0.000 0.177 90 N C 0.575 176.004 175.510 -0.135 0.000 1.036 90 N CA 1.311 54.271 53.050 -0.150 0.000 0.901 90 N CB -0.075 38.321 38.487 -0.152 0.000 0.976 90 N HN 0.859 nan 8.380 nan 0.000 0.444 91 N N -2.340 116.281 118.700 -0.131 0.000 2.036 91 N HA 0.121 4.861 4.740 0.000 0.000 0.228 91 N C 0.888 176.349 175.510 -0.082 0.000 1.368 91 N CA 0.559 53.538 53.050 -0.118 0.000 0.846 91 N CB 0.164 38.556 38.487 -0.158 0.000 1.145 91 N HN -0.015 nan 8.380 nan 0.000 0.502 92 G N 0.467 109.236 108.800 -0.052 0.000 2.168 92 G HA2 -0.289 3.671 3.960 0.000 0.000 0.263 92 G HA3 -0.289 3.671 3.960 0.000 0.000 0.263 92 G C -0.319 174.602 174.900 0.035 0.000 0.977 92 G CA 0.619 45.717 45.100 -0.003 0.000 0.659 92 G HN 0.331 nan 8.290 nan 0.000 0.533 93 L N -0.048 121.191 121.223 0.028 0.000 2.417 93 L HA 0.603 4.943 4.340 0.000 0.000 0.268 93 L C 0.619 177.701 176.870 0.353 0.000 1.158 93 L CA -1.038 53.859 54.840 0.096 0.000 0.819 93 L CB 1.093 43.056 42.059 -0.159 0.000 1.112 93 L HN 0.142 nan 8.230 nan 0.000 0.458 94 L N 3.025 124.466 121.223 0.363 0.000 2.264 94 L HA 0.415 4.755 4.340 0.000 0.000 0.289 94 L C -0.831 176.284 176.870 0.407 0.000 1.044 94 L CA 0.242 55.293 54.840 0.352 0.000 0.807 94 L CB 0.763 42.925 42.059 0.173 0.000 1.192 94 L HN 0.262 nan 8.230 nan 0.000 0.425 95 F N 5.230 125.254 119.950 0.123 0.000 2.421 95 F HA 0.407 4.934 4.527 0.000 0.000 0.337 95 F C -0.101 175.622 175.800 -0.129 0.000 1.105 95 F CA -0.363 57.443 58.000 -0.323 0.000 1.049 95 F CB 1.083 39.582 39.000 -0.834 0.000 1.139 95 F HN 0.583 nan 8.300 nan 0.000 0.479 96 C N 7.389 126.324 119.300 -0.608 0.000 2.255 96 C HA 0.354 4.814 4.460 0.000 0.000 0.326 96 C C 0.992 175.573 174.990 -0.682 0.000 1.258 96 C CA -0.608 58.193 59.018 -0.363 0.000 1.676 96 C CB -1.561 26.087 27.740 -0.155 0.000 2.314 96 C HN 0.893 nan 8.230 nan 0.000 0.509 97 F N 3.310 123.134 119.950 -0.210 0.000 2.802 97 F HA 0.119 4.646 4.527 0.000 0.000 0.300 97 F C 2.000 177.697 175.800 -0.171 0.000 1.168 97 F CA 0.542 58.519 58.000 -0.038 0.000 1.433 97 F CB -0.036 39.025 39.000 0.102 0.000 1.115 97 F HN 0.557 nan 8.300 nan 0.000 0.582 98 K N -0.674 119.581 120.400 -0.241 0.000 2.128 98 K HA 0.027 4.347 4.320 0.000 0.000 0.202 98 K C 1.885 178.360 176.600 -0.207 0.000 1.050 98 K CA 0.752 56.848 56.287 -0.319 0.000 0.966 98 K CB -0.483 31.533 32.500 -0.807 0.000 0.759 98 K HN 0.158 nan 8.250 nan 0.000 0.454 99 C N 1.523 120.687 119.300 -0.227 0.000 2.448 99 C HA 0.044 4.504 4.460 0.000 0.000 0.280 99 C C -0.133 174.746 174.990 -0.185 0.000 1.398 99 C CA 0.058 59.001 59.018 -0.126 0.000 1.774 99 C CB -0.744 26.928 27.740 -0.114 0.000 1.888 99 C HN 0.546 nan 8.230 nan 0.000 0.519 100 E N 0.740 120.762 120.200 -0.296 0.000 2.476 100 E HA -0.212 4.139 4.350 0.000 0.000 0.251 100 E C -0.701 175.690 176.600 -0.348 0.000 1.130 100 E CA 1.295 57.588 56.400 -0.178 0.000 0.736 100 E CB -1.469 28.268 29.700 0.061 0.000 1.298 100 E HN 0.720 nan 8.360 nan 0.000 0.400 101 D N -1.331 118.472 120.400 -0.994 0.000 2.661 101 D HA 0.377 5.017 4.640 0.000 0.000 0.228 101 D C -0.846 174.856 176.300 -0.996 0.000 1.210 101 D CA -0.584 53.000 54.000 -0.694 0.000 0.826 101 D CB 0.820 41.472 40.800 -0.247 0.000 1.542 101 D HN -0.074 nan 8.370 nan 0.000 0.447 102 Y N 0.755 120.877 120.300 -0.298 0.000 2.379 102 Y HA 0.333 4.883 4.550 0.000 0.000 0.337 102 Y C 0.718 176.556 175.900 -0.103 0.000 1.238 102 Y CA 0.014 58.056 58.100 -0.096 0.000 1.405 102 Y CB 0.657 39.177 38.460 0.100 0.000 1.310 102 Y HN 0.202 nan 8.280 nan 0.000 0.569 103 I N 2.408 123.046 120.570 0.112 0.000 2.282 103 I HA 0.212 4.382 4.170 0.000 0.000 0.290 103 I C 0.862 177.014 176.117 0.059 0.000 1.090 103 I CA 0.208 61.530 61.300 0.037 0.000 1.231 103 I CB 0.518 38.509 38.000 -0.016 0.000 1.434 103 I HN 0.914 nan 8.210 nan 0.000 0.487 104 G N 4.437 113.265 108.800 0.047 0.000 3.062 104 G HA2 -0.066 3.894 3.960 0.000 0.000 0.228 104 G HA3 -0.066 3.894 3.960 0.000 0.000 0.228 104 G C 0.787 175.696 174.900 0.015 0.000 1.094 104 G CA -0.127 44.992 45.100 0.032 0.000 0.782 104 G HN 0.628 nan 8.290 nan 0.000 0.541 105 N N 0.313 119.017 118.700 0.007 0.000 2.234 105 N HA 0.207 4.947 4.740 0.000 0.000 0.227 105 N C -0.123 175.392 175.510 0.008 0.000 1.151 105 N CA -0.459 52.598 53.050 0.012 0.000 0.865 105 N CB 0.087 38.582 38.487 0.013 0.000 1.066 105 N HN 0.166 nan 8.380 nan 0.000 0.515 106 I N 0.904 121.466 120.570 -0.013 0.000 2.307 106 I HA 0.150 4.320 4.170 0.000 0.000 0.289 106 I C 0.255 176.371 176.117 -0.002 0.000 1.021 106 I CA -0.555 60.735 61.300 -0.018 0.000 1.224 106 I CB 1.302 39.246 38.000 -0.094 0.000 1.376 106 I HN -0.127 nan 8.210 nan 0.000 0.470 107 D N 4.044 124.484 120.400 0.066 0.000 2.144 107 D HA -0.171 4.469 4.640 0.000 0.000 0.199 107 D C 1.983 178.206 176.300 -0.128 0.000 0.984 107 D CA 1.246 55.313 54.000 0.112 0.000 0.834 107 D CB 0.273 41.283 40.800 0.350 0.000 0.955 107 D HN 0.449 nan 8.370 nan 0.000 0.465 108 L N 1.068 122.086 121.223 -0.342 0.000 2.042 108 L HA -0.141 4.199 4.340 0.000 0.000 0.210 108 L C 2.131 178.716 176.870 -0.476 0.000 1.076 108 L CA 1.412 55.701 54.840 -0.917 0.000 0.749 108 L CB -0.554 41.089 42.059 -0.694 0.000 0.893 108 L HN -0.000 nan 8.230 nan 0.000 0.432 109 I N -0.443 120.010 120.570 -0.196 0.000 2.252 109 I HA -0.303 3.867 4.170 0.000 0.000 0.245 109 I C 2.052 178.115 176.117 -0.090 0.000 1.102 109 I CA 1.659 62.901 61.300 -0.097 0.000 1.385 109 I CB -0.484 37.488 38.000 -0.046 0.000 1.064 109 I HN 0.419 nan 8.210 nan 0.000 0.414 110 N N 0.534 119.187 118.700 -0.078 0.000 2.223 110 N HA -0.153 4.587 4.740 0.000 0.000 0.185 110 N C 0.168 175.656 175.510 -0.037 0.000 1.016 110 N CA 0.985 54.013 53.050 -0.037 0.000 0.863 110 N CB 0.058 38.543 38.487 -0.004 0.000 0.983 110 N HN 0.333 nan 8.380 nan 0.000 0.429 111 D N -0.136 120.210 120.400 -0.090 0.000 2.772 111 D HA 0.194 4.834 4.640 0.000 0.000 0.272 111 D C 0.587 176.818 176.300 -0.116 0.000 1.314 111 D CA -0.077 53.898 54.000 -0.042 0.000 0.835 111 D CB 0.431 41.289 40.800 0.096 0.000 1.080 111 D HN 0.163 nan 8.370 nan 0.000 0.482 112 A N 0.466 123.215 122.820 -0.119 0.000 2.131 112 A HA -0.157 4.163 4.320 0.000 0.000 0.220 112 A C 2.018 179.577 177.584 -0.042 0.000 1.158 112 A CA 0.567 52.531 52.037 -0.123 0.000 0.665 112 A CB -0.291 18.663 19.000 -0.077 0.000 0.795 112 A HN 0.274 nan 8.150 nan 0.000 0.460 113 I N -0.616 119.964 120.570 0.018 0.000 2.567 113 I HA -0.122 4.048 4.170 0.000 0.000 0.257 113 I C 1.568 177.759 176.117 0.122 0.000 1.184 113 I CA 1.104 62.443 61.300 0.065 0.000 1.451 113 I CB -0.027 38.024 38.000 0.084 0.000 1.089 113 I HN 0.313 nan 8.210 nan 0.000 0.441 114 L N -0.263 121.056 121.223 0.159 0.000 2.611 114 L HA 0.222 4.562 4.340 0.000 0.000 0.229 114 L C 2.327 179.378 176.870 0.301 0.000 1.137 114 L CA 0.385 55.420 54.840 0.326 0.000 0.901 114 L CB -0.618 41.702 42.059 0.435 0.000 1.098 114 L HN 0.185 nan 8.230 nan 0.000 0.456 115 A N 0.708 123.574 122.820 0.077 0.000 1.958 115 A HA -0.274 4.046 4.320 0.000 0.000 0.221 115 A C 2.410 179.999 177.584 0.010 0.000 1.178 115 A CA 1.889 53.920 52.037 -0.011 0.000 0.642 115 A CB -0.353 18.580 19.000 -0.112 0.000 0.816 115 A HN 0.371 nan 8.150 nan 0.000 0.453 116 K N -1.626 118.706 120.400 -0.114 0.000 2.147 116 K HA -0.160 4.160 4.320 0.000 0.000 0.205 116 K C 0.500 176.880 176.600 -0.366 0.000 1.049 116 K CA 1.543 57.619 56.287 -0.351 0.000 0.936 116 K CB -0.167 31.937 32.500 -0.659 0.000 0.722 116 K HN 0.660 nan 8.250 nan 0.000 0.446 117 Y N -1.794 118.580 120.300 0.123 0.000 2.584 117 Y HA 0.064 4.614 4.550 0.000 0.000 0.254 117 Y C 1.425 177.414 175.900 0.149 0.000 1.177 117 Y CA -0.911 57.252 58.100 0.105 0.000 1.216 117 Y CB -0.254 38.249 38.460 0.073 0.000 1.172 117 Y HN 0.178 nan 8.280 nan 0.000 0.529 118 W N 1.722 123.071 121.300 0.081 0.000 2.335 118 W HA -0.248 4.412 4.660 0.000 0.000 0.311 118 W C 0.898 177.445 176.519 0.046 0.000 1.213 118 W CA 1.933 59.314 57.345 0.059 0.000 1.274 118 W CB 0.014 29.490 29.460 0.027 0.000 1.148 118 W HN 0.210 nan 8.180 nan 0.000 0.498 119 D N 0.268 120.724 120.400 0.093 0.000 2.126 119 D HA -0.262 4.378 4.640 0.000 0.000 0.190 119 D C 1.515 177.764 176.300 -0.084 0.000 1.001 119 D CA 2.215 56.207 54.000 -0.013 0.000 0.841 119 D CB -0.917 39.901 40.800 0.030 0.000 0.949 119 D HN 0.180 nan 8.370 nan 0.000 0.446 120 D N -0.240 120.143 120.400 -0.028 0.000 2.144 120 D HA -0.111 4.529 4.640 0.000 0.000 0.199 120 D C 2.049 178.274 176.300 -0.125 0.000 0.984 120 D CA 0.545 54.521 54.000 -0.040 0.000 0.834 120 D CB 0.073 40.893 40.800 0.033 0.000 0.955 120 D HN -0.017 nan 8.370 nan 0.000 0.465 121 V N -0.170 119.625 119.914 -0.198 0.000 2.343 121 V HA -0.282 3.838 4.120 0.000 0.000 0.247 121 V C 2.613 178.458 176.094 -0.416 0.000 1.051 121 V CA 1.589 63.690 62.300 -0.331 0.000 1.036 121 V CB -0.458 31.073 31.823 -0.486 0.000 0.654 121 V HN 0.443 nan 8.190 nan 0.000 0.451 122 C N -0.329 118.662 119.300 -0.514 0.000 2.446 122 C HA -0.072 4.388 4.460 0.000 0.000 0.279 122 C C 2.851 177.721 174.990 -0.199 0.000 1.366 122 C CA 1.232 60.026 59.018 -0.374 0.000 1.763 122 C CB -1.246 26.265 27.740 -0.382 0.000 1.929 122 C HN 0.635 nan 8.230 nan 0.000 0.509 123 T N 0.616 115.076 114.554 -0.158 0.000 2.896 123 T HA -0.094 4.256 4.350 0.000 0.000 0.263 123 T C 1.826 176.473 174.700 -0.088 0.000 1.050 123 T CA 1.011 63.053 62.100 -0.096 0.000 1.140 123 T CB -0.098 68.729 68.868 -0.069 0.000 0.877 123 T HN 0.575 nan 8.240 nan 0.000 0.457 124 K N 1.195 121.533 120.400 -0.102 0.000 2.228 124 K HA 0.046 4.366 4.320 0.000 0.000 0.202 124 K C 1.039 177.584 176.600 -0.092 0.000 1.051 124 K CA 0.797 57.032 56.287 -0.087 0.000 0.960 124 K CB 0.214 32.661 32.500 -0.089 0.000 0.743 124 K HN 0.458 nan 8.250 nan 0.000 0.458 125 T N -1.594 112.888 114.554 -0.120 0.000 2.896 125 T HA 0.577 4.927 4.350 0.000 0.000 0.297 125 T C -0.507 174.130 174.700 -0.106 0.000 1.108 125 T CA -1.158 60.877 62.100 -0.109 0.000 1.004 125 T CB 1.814 70.609 68.868 -0.121 0.000 1.159 125 T HN 0.076 nan 8.240 nan 0.000 0.499 126 M N 1.506 121.065 119.600 -0.068 0.000 2.716 126 M HA 0.801 5.282 4.480 0.000 0.000 0.307 126 M C -0.007 176.279 176.300 -0.024 0.000 1.223 126 M CA -1.318 53.955 55.300 -0.044 0.000 0.871 126 M CB 1.924 34.510 32.600 -0.023 0.000 1.739 126 M HN 0.635 nan 8.290 nan 0.000 0.475 127 V N -1.250 118.663 119.914 -0.002 0.000 3.096 127 V HA 0.430 4.550 4.120 0.000 0.000 0.306 127 V C -2.427 173.681 176.094 0.023 0.000 1.088 127 V CA -1.158 61.154 62.300 0.020 0.000 1.129 127 V CB -0.902 30.944 31.823 0.038 0.000 1.014 127 V HN 0.802 nan 8.190 nan 0.000 0.486 128 P HA 0.155 nan 4.420 nan 0.000 0.266 128 P C -0.061 177.264 177.300 0.042 0.000 1.195 128 P CA 0.280 63.408 63.100 0.047 0.000 0.768 128 P CB 0.267 32.008 31.700 0.067 0.000 0.838 129 S N 3.002 118.726 115.700 0.040 0.000 2.572 129 S HA 0.059 4.529 4.470 0.000 0.000 0.279 129 S C 1.359 175.977 174.600 0.029 0.000 1.341 129 S CA -0.541 57.678 58.200 0.031 0.000 1.043 129 S CB 0.267 63.483 63.200 0.027 0.000 0.887 129 S HN 0.530 nan 8.310 nan 0.000 0.516 130 M N 1.748 121.362 119.600 0.023 0.000 2.106 130 M HA -0.231 4.249 4.480 0.000 0.000 0.259 130 M C 2.129 178.436 176.300 0.011 0.000 1.068 130 M CA 2.440 57.753 55.300 0.021 0.000 1.100 130 M CB -0.572 32.039 32.600 0.018 0.000 1.351 130 M HN 0.973 nan 8.290 nan 0.000 0.404 131 E N -0.559 119.643 120.200 0.004 0.000 2.110 131 E HA -0.199 4.151 4.350 0.000 0.000 0.193 131 E C 1.595 178.177 176.600 -0.030 0.000 0.988 131 E CA 0.882 57.275 56.400 -0.012 0.000 0.804 131 E CB -0.318 29.377 29.700 -0.009 0.000 0.745 131 E HN 0.477 nan 8.360 nan 0.000 0.458 132 R N 0.908 121.400 120.500 -0.014 0.000 2.334 132 R HA 0.121 4.461 4.340 0.000 0.000 0.212 132 R C 2.189 178.485 176.300 -0.007 0.000 0.897 132 R CA 0.494 56.576 56.100 -0.030 0.000 1.056 132 R CB -0.126 30.182 30.300 0.013 0.000 1.046 132 R HN 0.354 nan 8.270 nan 0.000 0.513 133 R N 0.539 121.059 120.500 0.033 0.000 2.120 133 R HA -0.063 4.277 4.340 0.000 0.000 0.234 133 R C 0.075 176.466 176.300 0.152 0.000 1.123 133 R CA 1.580 57.740 56.100 0.100 0.000 0.975 133 R CB -0.068 30.274 30.300 0.071 0.000 0.866 133 R HN -0.060 nan 8.270 nan 0.000 0.446 134 D N -0.200 120.226 120.400 0.043 0.000 2.369 134 D HA 0.129 4.769 4.640 0.000 0.000 0.211 134 D C 0.675 176.911 176.300 -0.106 0.000 1.077 134 D CA 0.775 54.809 54.000 0.057 0.000 0.842 134 D CB 0.914 41.692 40.800 -0.038 0.000 0.947 134 D HN 0.511 nan 8.370 nan 0.000 0.509 135 G N 1.538 110.040 108.800 -0.496 0.000 2.198 135 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 135 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 135 G C 0.174 174.871 174.900 -0.337 0.000 1.025 135 G CA -0.053 44.421 45.100 -1.043 0.000 0.769 135 G HN 0.333 nan 8.290 nan 0.000 0.507 136 L N 0.695 121.811 121.223 -0.177 0.000 2.281 136 L HA 0.677 5.017 4.340 0.000 0.000 0.285 136 L C 0.549 177.390 176.870 -0.049 0.000 1.074 136 L CA -0.072 54.732 54.840 -0.061 0.000 0.817 136 L CB 1.654 43.544 42.059 -0.283 0.000 1.168 136 L HN 0.224 nan 8.230 nan 0.000 0.434 137 S N 1.628 117.360 115.700 0.054 0.000 2.558 137 S HA 0.637 5.108 4.470 0.000 0.000 0.277 137 S C -0.493 174.142 174.600 0.058 0.000 1.143 137 S CA -0.460 57.744 58.200 0.008 0.000 0.865 137 S CB 1.569 64.743 63.200 -0.044 0.000 1.102 137 S HN 0.713 nan 8.310 nan 0.000 0.454 138 G N 1.876 110.689 108.800 0.021 0.000 2.448 138 G HA2 0.622 4.582 3.960 0.000 0.000 0.285 138 G HA3 0.622 4.582 3.960 0.000 0.000 0.285 138 G C -1.142 173.716 174.900 -0.070 0.000 1.176 138 G CA -0.593 44.517 45.100 0.017 0.000 0.852 138 G HN 0.702 nan 8.290 nan 0.000 0.530 139 L N 2.034 123.166 121.223 -0.151 0.000 2.295 139 L HA 0.360 4.700 4.340 0.000 0.000 0.281 139 L C 0.222 177.017 176.870 -0.126 0.000 1.018 139 L CA -0.572 54.059 54.840 -0.349 0.000 0.841 139 L CB 1.402 42.911 42.059 -0.917 0.000 1.218 139 L HN 0.361 nan 8.230 nan 0.000 0.424 140 I N 2.644 123.242 120.570 0.047 0.000 2.813 140 I HA -0.099 4.071 4.170 0.000 0.000 0.287 140 I C 1.105 177.337 176.117 0.190 0.000 1.196 140 I CA 0.328 61.694 61.300 0.109 0.000 1.421 140 I CB 0.293 38.356 38.000 0.105 0.000 1.365 140 I HN 0.704 nan 8.210 nan 0.000 0.591 141 N N 6.257 125.036 118.700 0.132 0.000 2.438 141 N HA 0.058 4.798 4.740 0.000 0.000 0.267 141 N C 0.191 175.768 175.510 0.111 0.000 1.222 141 N CA -0.188 52.944 53.050 0.136 0.000 0.930 141 N CB 0.515 39.069 38.487 0.111 0.000 1.083 141 N HN 0.586 nan 8.380 nan 0.000 0.476 142 M N 3.094 122.755 119.600 0.102 0.000 2.475 142 M HA 0.217 4.697 4.480 0.000 0.000 0.261 142 M C 0.970 177.294 176.300 0.040 0.000 1.177 142 M CA -0.133 55.190 55.300 0.037 0.000 0.979 142 M CB 0.804 33.377 32.600 -0.044 0.000 1.482 142 M HN 0.856 nan 8.290 nan 0.000 0.484 143 G N -0.567 108.268 108.800 0.058 0.000 2.911 143 G HA2 -0.075 3.885 3.960 0.000 0.000 0.103 143 G HA3 -0.075 3.885 3.960 0.000 0.000 0.103 143 G C 0.024 174.951 174.900 0.045 0.000 2.154 143 G CA -0.417 44.717 45.100 0.057 0.000 1.076 143 G HN 0.177 nan 8.290 nan 0.000 0.296 144 S N 1.598 117.336 115.700 0.064 0.000 2.668 144 S HA 0.355 4.825 4.470 0.000 0.000 0.244 144 S C 1.035 175.729 174.600 0.157 0.000 1.140 144 S CA 0.647 58.922 58.200 0.126 0.000 1.134 144 S CB 0.725 63.999 63.200 0.125 0.000 0.954 144 S HN 1.012 nan 8.310 nan 0.000 0.490 145 T N -1.928 112.652 114.554 0.044 0.000 3.169 145 T HA -0.022 4.329 4.350 0.000 0.000 0.250 145 T C 2.055 176.657 174.700 -0.164 0.000 1.111 145 T CA 0.404 62.421 62.100 -0.138 0.000 1.010 145 T CB -1.064 67.810 68.868 0.009 0.000 0.984 145 T HN 0.672 nan 8.240 nan 0.000 0.537 146 C N 1.271 120.571 119.300 -0.000 0.000 2.419 146 C HA 0.042 4.502 4.460 0.000 0.000 0.281 146 C C 2.276 177.253 174.990 -0.021 0.000 1.336 146 C CA 0.033 59.048 59.018 -0.006 0.000 1.770 146 C CB -2.242 25.471 27.740 -0.045 0.000 1.929 146 C HN 0.686 nan 8.230 nan 0.000 0.509 147 F N 0.908 120.871 119.950 0.021 0.000 2.502 147 F HA 0.260 4.787 4.527 0.000 0.000 0.298 147 F C 2.073 177.718 175.800 -0.257 0.000 1.111 147 F CA 0.799 58.712 58.000 -0.145 0.000 1.445 147 F CB -0.856 38.132 39.000 -0.021 0.000 1.081 147 F HN 0.124 nan 8.300 nan 0.000 0.558 148 M N 0.862 119.821 119.600 -1.069 0.000 2.276 148 M HA -0.033 4.447 4.480 0.000 0.000 0.262 148 M C 2.560 178.701 176.300 -0.264 0.000 1.098 148 M CA 1.370 56.043 55.300 -1.045 0.000 1.167 148 M CB -0.465 31.452 32.600 -1.139 0.000 1.337 148 M HN 0.318 nan 8.290 nan 0.000 0.446 149 S N 0.512 116.086 115.700 -0.210 0.000 2.383 149 S HA -0.120 4.350 4.470 0.000 0.000 0.227 149 S C 2.013 176.527 174.600 -0.143 0.000 1.026 149 S CA 1.389 59.457 58.200 -0.219 0.000 0.981 149 S CB -0.937 62.082 63.200 -0.302 0.000 0.818 149 S HN 0.533 nan 8.310 nan 0.000 0.472 150 S N 2.565 118.211 115.700 -0.090 0.000 2.370 150 S HA -0.053 4.417 4.470 0.000 0.000 0.226 150 S C 1.873 176.460 174.600 -0.021 0.000 1.033 150 S CA 1.089 59.265 58.200 -0.040 0.000 1.011 150 S CB -0.774 62.432 63.200 0.009 0.000 0.852 150 S HN 0.408 nan 8.310 nan 0.000 0.457 151 I N 2.199 122.809 120.570 0.066 0.000 2.252 151 I HA -0.026 4.144 4.170 0.000 0.000 0.245 151 I C 2.486 178.668 176.117 0.109 0.000 1.102 151 I CA 0.926 62.340 61.300 0.190 0.000 1.385 151 I CB -1.433 36.870 38.000 0.505 0.000 1.064 151 I HN 0.328 nan 8.210 nan 0.000 0.414 152 L N -0.032 121.245 121.223 0.091 0.000 2.131 152 L HA -0.212 4.129 4.340 0.000 0.000 0.210 152 L C 2.682 179.472 176.870 -0.134 0.000 1.092 152 L CA 1.020 55.864 54.840 0.006 0.000 0.759 152 L CB -0.563 41.499 42.059 0.005 0.000 0.903 152 L HN 0.299 nan 8.230 nan 0.000 0.435 153 Q N -0.690 118.980 119.800 -0.215 0.000 2.079 153 Q HA -0.177 4.163 4.340 0.000 0.000 0.200 153 Q C 2.483 178.324 176.000 -0.265 0.000 0.974 153 Q CA 1.652 57.240 55.803 -0.358 0.000 0.840 153 Q CB -0.624 27.728 28.738 -0.644 0.000 0.898 153 Q HN 0.575 nan 8.270 nan 0.000 0.430 154 C N 0.491 119.630 119.300 -0.269 0.000 2.425 154 C HA -0.109 4.352 4.460 0.000 0.000 0.277 154 C C 2.747 177.577 174.990 -0.266 0.000 1.280 154 C CA 0.297 59.084 59.018 -0.384 0.000 1.744 154 C CB -1.132 26.093 27.740 -0.859 0.000 1.989 154 C HN 0.403 nan 8.230 nan 0.000 0.491 155 L N 0.552 121.690 121.223 -0.141 0.000 2.027 155 L HA 0.001 4.341 4.340 0.000 0.000 0.206 155 L C 2.104 178.980 176.870 0.010 0.000 1.074 155 L CA 1.841 56.645 54.840 -0.059 0.000 0.745 155 L CB -0.633 41.302 42.059 -0.205 0.000 0.898 155 L HN 0.129 nan 8.230 nan 0.000 0.433 156 I N -0.505 120.023 120.570 -0.071 0.000 2.454 156 I HA -0.242 3.928 4.170 0.000 0.000 0.254 156 I C 1.376 177.338 176.117 -0.258 0.000 1.156 156 I CA 1.352 62.600 61.300 -0.087 0.000 1.433 156 I CB -0.804 37.039 38.000 -0.262 0.000 1.082 156 I HN 0.353 nan 8.210 nan 0.000 0.432 157 H N -1.089 118.001 119.070 0.034 0.000 2.524 157 H HA 0.241 4.797 4.556 0.000 0.000 0.299 157 H C 0.373 175.736 175.328 0.058 0.000 1.074 157 H CA -0.253 55.822 56.048 0.045 0.000 1.115 157 H CB -0.161 29.577 29.762 -0.040 0.000 1.522 157 H HN 0.080 nan 8.280 nan 0.000 0.543 158 N N 1.836 120.637 118.700 0.168 0.000 2.425 158 N HA 0.046 4.786 4.740 0.000 0.000 0.268 158 N C -1.940 173.694 175.510 0.208 0.000 0.991 158 N CA -2.034 51.148 53.050 0.220 0.000 0.931 158 N CB 1.898 40.577 38.487 0.321 0.000 1.130 158 N HN 0.047 nan 8.380 nan 0.000 0.493 159 P HA -0.108 nan 4.420 nan 0.000 0.220 159 P C 0.704 177.937 177.300 -0.112 0.000 1.148 159 P CA 1.249 64.326 63.100 -0.038 0.000 0.803 159 P CB 0.110 31.717 31.700 -0.155 0.000 0.782 160 Y N -1.828 118.511 120.300 0.064 0.000 2.220 160 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 160 Y C 2.517 178.465 175.900 0.079 0.000 1.129 160 Y CA 0.899 59.016 58.100 0.029 0.000 1.161 160 Y CB -1.175 37.254 38.460 -0.052 0.000 0.997 160 Y HN -0.155 nan 8.280 nan 0.000 0.522 161 F N 0.105 120.173 119.950 0.197 0.000 2.146 161 F HA -0.189 4.338 4.527 0.000 0.000 0.298 161 F C 2.060 177.933 175.800 0.122 0.000 1.096 161 F CA 1.090 59.195 58.000 0.175 0.000 1.275 161 F CB -0.361 38.752 39.000 0.187 0.000 1.008 161 F HN -0.069 nan 8.300 nan 0.000 0.480 162 I N 0.387 120.961 120.570 0.006 0.000 2.315 162 I HA -0.244 3.927 4.170 0.000 0.000 0.248 162 I C 2.528 178.506 176.117 -0.232 0.000 1.117 162 I CA 1.232 62.428 61.300 -0.174 0.000 1.404 162 I CB -1.001 36.905 38.000 -0.156 0.000 1.071 162 I HN 0.203 nan 8.210 nan 0.000 0.419 163 R N 0.156 120.564 120.500 -0.152 0.000 2.081 163 R HA -0.254 4.086 4.340 0.000 0.000 0.235 163 R C 2.489 178.715 176.300 -0.123 0.000 1.131 163 R CA 1.851 57.868 56.100 -0.138 0.000 0.960 163 R CB -0.428 29.804 30.300 -0.113 0.000 0.856 163 R HN 0.334 nan 8.270 nan 0.000 0.436 164 H N -0.175 118.768 119.070 -0.212 0.000 2.290 164 H HA -0.098 4.458 4.556 0.000 0.000 0.298 164 H C 2.193 177.349 175.328 -0.287 0.000 1.087 164 H CA 2.426 58.342 56.048 -0.220 0.000 1.291 164 H CB -0.347 29.281 29.762 -0.224 0.000 1.369 164 H HN 0.201 nan 8.280 nan 0.000 0.492 165 S N -0.801 114.597 115.700 -0.505 0.000 2.355 165 S HA -0.111 4.359 4.470 0.000 0.000 0.222 165 S C 2.158 176.574 174.600 -0.307 0.000 1.031 165 S CA 1.439 59.355 58.200 -0.474 0.000 0.993 165 S CB -0.222 62.665 63.200 -0.521 0.000 0.859 165 S HN 0.513 nan 8.310 nan 0.000 0.453 166 M N 1.428 120.862 119.600 -0.277 0.000 2.394 166 M HA -0.019 4.461 4.480 0.000 0.000 0.264 166 M C 2.192 178.379 176.300 -0.188 0.000 1.073 166 M CA 1.140 56.307 55.300 -0.222 0.000 1.111 166 M CB -0.362 32.097 32.600 -0.234 0.000 1.401 166 M HN 0.560 nan 8.290 nan 0.000 0.448 167 S N -0.345 115.237 115.700 -0.196 0.000 2.515 167 S HA -0.104 4.366 4.470 0.000 0.000 0.231 167 S C 0.930 175.432 174.600 -0.163 0.000 0.987 167 S CA 0.376 58.482 58.200 -0.157 0.000 0.936 167 S CB 0.022 63.143 63.200 -0.132 0.000 0.766 167 S HN 0.540 nan 8.310 nan 0.000 0.528 168 Q N -0.756 118.925 119.800 -0.199 0.000 2.465 168 Q HA -0.136 4.204 4.340 0.000 0.000 0.248 168 Q C 0.803 176.700 176.000 -0.170 0.000 0.819 168 Q CA 0.921 56.624 55.803 -0.167 0.000 1.219 168 Q CB -2.636 26.025 28.738 -0.128 0.000 1.472 168 Q HN 0.546 nan 8.270 nan 0.000 0.630 169 I N -0.397 120.029 120.570 -0.239 0.000 2.127 169 I HA -0.235 3.935 4.170 0.000 0.000 0.241 169 I C 2.396 178.448 176.117 -0.109 0.000 1.075 169 I CA 2.335 63.527 61.300 -0.179 0.000 1.334 169 I CB -0.990 36.867 38.000 -0.238 0.000 1.040 169 I HN 0.398 nan 8.210 nan 0.000 0.405 170 H N 0.646 119.582 119.070 -0.222 0.000 2.299 170 H HA -0.113 4.443 4.556 0.000 0.000 0.302 170 H C 2.573 177.874 175.328 -0.046 0.000 1.078 170 H CA 2.090 58.106 56.048 -0.053 0.000 1.323 170 H CB -0.090 29.681 29.762 0.015 0.000 1.381 170 H HN 0.158 nan 8.280 nan 0.000 0.498 171 S N -0.441 115.163 115.700 -0.160 0.000 2.374 171 S HA -0.243 4.227 4.470 0.000 0.000 0.227 171 S C 1.889 176.375 174.600 -0.190 0.000 1.037 171 S CA 1.944 60.041 58.200 -0.171 0.000 1.024 171 S CB -0.482 62.666 63.200 -0.087 0.000 0.861 171 S HN 0.684 nan 8.310 nan 0.000 0.456 172 N N 0.618 119.224 118.700 -0.156 0.000 2.309 172 N HA 0.019 4.759 4.740 0.000 0.000 0.182 172 N C 0.929 176.361 175.510 -0.131 0.000 1.018 172 N CA 1.127 54.104 53.050 -0.122 0.000 0.876 172 N CB -0.025 38.406 38.487 -0.094 0.000 0.972 172 N HN 0.477 nan 8.380 nan 0.000 0.434 173 N N -0.249 118.348 118.700 -0.172 0.000 2.171 173 N HA 0.049 4.789 4.740 0.000 0.000 0.212 173 N C -0.458 174.933 175.510 -0.199 0.000 1.184 173 N CA -0.067 52.893 53.050 -0.150 0.000 0.888 173 N CB 0.381 38.809 38.487 -0.099 0.000 1.038 173 N HN 0.101 nan 8.380 nan 0.000 0.517 174 C N 2.338 121.437 119.300 -0.335 0.000 2.648 174 C HA 0.141 4.601 4.460 0.000 0.000 0.415 174 C C 1.663 176.567 174.990 -0.143 0.000 1.366 174 C CA -0.014 58.807 59.018 -0.329 0.000 1.756 174 C CB -0.306 27.134 27.740 -0.501 0.000 2.549 174 C HN 0.328 nan 8.230 nan 0.000 0.597 175 K N 3.499 123.853 120.400 -0.077 0.000 2.400 175 K HA -0.002 4.319 4.320 0.000 0.000 0.194 175 K C 1.532 178.116 176.600 -0.026 0.000 1.033 175 K CA 0.804 57.062 56.287 -0.049 0.000 1.021 175 K CB 0.270 32.746 32.500 -0.039 0.000 0.808 175 K HN 0.740 nan 8.250 nan 0.000 0.505 176 V N -0.559 119.351 119.914 -0.007 0.000 2.788 176 V HA 0.116 4.236 4.120 0.000 0.000 0.241 176 V C 0.493 176.586 176.094 -0.002 0.000 1.083 176 V CA 0.375 62.679 62.300 0.007 0.000 1.103 176 V CB -0.214 31.629 31.823 0.032 0.000 0.800 176 V HN 0.244 nan 8.190 nan 0.000 0.476 177 R N 0.648 121.146 120.500 -0.003 0.000 3.416 177 R HA -0.141 4.200 4.340 0.000 0.000 0.263 177 R C -0.002 176.279 176.300 -0.031 0.000 1.053 177 R CA 0.839 56.927 56.100 -0.020 0.000 0.705 177 R CB -1.917 28.360 30.300 -0.038 0.000 1.124 177 R HN 0.639 nan 8.270 nan 0.000 0.444 178 S N -0.785 114.895 115.700 -0.032 0.000 2.677 178 S HA 0.446 4.916 4.470 0.000 0.000 0.283 178 S C -1.851 172.668 174.600 -0.135 0.000 1.159 178 S CA -1.494 56.653 58.200 -0.087 0.000 1.001 178 S CB 1.595 64.764 63.200 -0.053 0.000 1.032 178 S HN 0.022 nan 8.310 nan 0.000 0.487 179 P HA -0.005 nan 4.420 nan 0.000 0.233 179 P C 0.426 177.531 177.300 -0.326 0.000 1.167 179 P CA 0.785 63.642 63.100 -0.405 0.000 0.770 179 P CB -0.120 31.078 31.700 -0.837 0.000 0.837 180 D N -0.592 119.661 120.400 -0.244 0.000 2.340 180 D HA -0.039 4.601 4.640 0.000 0.000 0.220 180 D C 1.299 177.640 176.300 0.068 0.000 1.039 180 D CA 0.576 54.587 54.000 0.019 0.000 0.866 180 D CB -0.133 40.735 40.800 0.113 0.000 0.913 180 D HN 0.203 nan 8.370 nan 0.000 0.523 181 K N -1.034 119.390 120.400 0.040 0.000 2.485 181 K HA 0.194 4.514 4.320 0.000 0.000 0.200 181 K C 0.033 176.694 176.600 0.102 0.000 1.352 181 K CA -0.091 56.247 56.287 0.084 0.000 0.953 181 K CB 0.537 33.075 32.500 0.062 0.000 1.387 181 K HN 0.079 nan 8.250 nan 0.000 0.512 182 C N 1.827 121.171 119.300 0.074 0.000 2.285 182 C HA 0.329 4.790 4.460 0.000 0.000 0.335 182 C C 1.491 176.547 174.990 0.109 0.000 1.267 182 C CA -0.935 58.149 59.018 0.109 0.000 1.762 182 C CB -1.147 26.670 27.740 0.128 0.000 2.365 182 C HN 0.481 nan 8.230 nan 0.000 0.527 183 F N 3.306 123.248 119.950 -0.013 0.000 2.134 183 F HA -0.064 4.464 4.527 0.000 0.000 0.299 183 F C 2.466 178.236 175.800 -0.051 0.000 1.097 183 F CA 2.298 60.283 58.000 -0.025 0.000 1.264 183 F CB 0.153 39.096 39.000 -0.095 0.000 1.001 183 F HN 0.682 nan 8.300 nan 0.000 0.479 184 S N -1.065 114.669 115.700 0.057 0.000 2.383 184 S HA -0.201 4.270 4.470 0.000 0.000 0.227 184 S C 2.230 176.780 174.600 -0.084 0.000 1.026 184 S CA 1.236 59.338 58.200 -0.164 0.000 0.981 184 S CB -0.812 61.908 63.200 -0.800 0.000 0.818 184 S HN 0.493 nan 8.310 nan 0.000 0.472 185 C N 1.717 121.038 119.300 0.035 0.000 2.413 185 C HA -0.056 4.404 4.460 0.000 0.000 0.276 185 C C 3.031 178.041 174.990 0.032 0.000 1.248 185 C CA 0.625 59.710 59.018 0.112 0.000 1.742 185 C CB -1.502 26.287 27.740 0.082 0.000 2.017 185 C HN 0.679 nan 8.230 nan 0.000 0.481 186 A N 0.210 123.013 122.820 -0.029 0.000 1.902 186 A HA -0.092 4.228 4.320 0.000 0.000 0.217 186 A C 2.104 179.704 177.584 0.027 0.000 1.181 186 A CA 1.428 53.449 52.037 -0.027 0.000 0.623 186 A CB -0.602 18.316 19.000 -0.137 0.000 0.818 186 A HN 0.607 nan 8.150 nan 0.000 0.443 187 L N -0.444 120.788 121.223 0.015 0.000 2.012 187 L HA -0.217 4.124 4.340 0.000 0.000 0.210 187 L C 2.104 179.110 176.870 0.227 0.000 1.073 187 L CA 1.561 56.485 54.840 0.141 0.000 0.748 187 L CB -0.706 41.494 42.059 0.236 0.000 0.891 187 L HN 0.301 nan 8.230 nan 0.000 0.431 188 D N -0.116 120.401 120.400 0.195 0.000 2.178 188 D HA -0.192 4.448 4.640 0.000 0.000 0.201 188 D C 2.123 178.531 176.300 0.180 0.000 0.980 188 D CA 1.079 55.177 54.000 0.163 0.000 0.842 188 D CB 0.009 40.890 40.800 0.136 0.000 0.948 188 D HN 0.090 nan 8.370 nan 0.000 0.472 189 K N 0.737 121.239 120.400 0.169 0.000 2.057 189 K HA -0.010 4.310 4.320 0.000 0.000 0.206 189 K C 2.069 178.778 176.600 0.182 0.000 1.050 189 K CA 0.602 56.999 56.287 0.184 0.000 0.935 189 K CB -0.348 32.259 32.500 0.178 0.000 0.715 189 K HN 0.104 nan 8.250 nan 0.000 0.439 190 I N -0.157 120.514 120.570 0.167 0.000 2.163 190 I HA -0.297 3.874 4.170 0.000 0.000 0.243 190 I C 2.006 178.221 176.117 0.162 0.000 1.085 190 I CA 1.077 62.461 61.300 0.139 0.000 1.347 190 I CB -0.301 37.768 38.000 0.115 0.000 1.044 190 I HN -0.047 nan 8.210 nan 0.000 0.408 191 V N 0.327 120.369 119.914 0.213 0.000 2.343 191 V HA -0.362 3.759 4.120 0.000 0.000 0.247 191 V C 2.434 178.706 176.094 0.298 0.000 1.051 191 V CA 2.348 64.811 62.300 0.271 0.000 1.036 191 V CB -0.951 30.986 31.823 0.190 0.000 0.654 191 V HN 0.525 nan 8.190 nan 0.000 0.451 192 H N -0.150 118.993 119.070 0.121 0.000 2.319 192 H HA -0.216 4.340 4.556 0.000 0.000 0.299 192 H C 2.468 177.850 175.328 0.092 0.000 1.092 192 H CA 1.998 58.102 56.048 0.093 0.000 1.302 192 H CB 0.208 30.012 29.762 0.070 0.000 1.373 192 H HN 0.481 nan 8.280 nan 0.000 0.497 193 E N -0.359 119.969 120.200 0.212 0.000 2.150 193 E HA -0.137 4.213 4.350 0.000 0.000 0.193 193 E C 1.822 178.461 176.600 0.065 0.000 0.985 193 E CA 0.761 57.213 56.400 0.087 0.000 0.814 193 E CB 0.233 29.954 29.700 0.035 0.000 0.752 193 E HN 0.362 nan 8.360 nan 0.000 0.466 194 L N -1.146 120.110 121.223 0.055 0.000 2.249 194 L HA -0.040 4.300 4.340 0.000 0.000 0.207 194 L C 1.310 178.066 176.870 -0.191 0.000 1.090 194 L CA 1.304 56.083 54.840 -0.101 0.000 0.802 194 L CB -0.043 41.896 42.059 -0.201 0.000 0.947 194 L HN 0.146 nan 8.230 nan 0.000 0.453 195 Y N -1.764 118.560 120.300 0.039 0.000 2.498 195 Y HA 0.421 4.971 4.550 0.000 0.000 0.259 195 Y C 1.588 177.508 175.900 0.033 0.000 1.086 195 Y CA 0.203 58.319 58.100 0.026 0.000 1.287 195 Y CB 0.219 38.683 38.460 0.005 0.000 1.146 195 Y HN 0.046 nan 8.280 nan 0.000 0.523 196 G N -0.329 108.600 108.800 0.214 0.000 3.286 196 G HA2 0.702 4.662 3.960 0.000 0.000 0.166 196 G HA3 0.702 4.662 3.960 0.000 0.000 0.166 196 G C -1.323 173.684 174.900 0.178 0.000 1.155 196 G CA -0.218 44.983 45.100 0.168 0.000 0.871 196 G HN 0.101 nan 8.290 nan 0.000 0.637 197 A N -0.651 122.315 122.820 0.243 0.000 2.465 197 A HA 0.637 4.957 4.320 0.000 0.000 0.292 197 A C -0.782 176.897 177.584 0.159 0.000 1.041 197 A CA -0.504 51.625 52.037 0.154 0.000 0.718 197 A CB 0.858 19.913 19.000 0.090 0.000 1.266 197 A HN 0.539 nan 8.150 nan 0.000 0.403 198 L N 1.856 123.032 121.223 -0.079 0.000 2.426 198 L HA 0.150 4.490 4.340 0.000 0.000 0.271 198 L C 0.628 177.466 176.870 -0.053 0.000 1.169 198 L CA -0.281 54.407 54.840 -0.254 0.000 0.836 198 L CB 0.514 42.414 42.059 -0.265 0.000 1.112 198 L HN 0.809 nan 8.230 nan 0.000 0.465 199 N N 1.154 119.844 118.700 -0.017 0.000 2.440 199 N HA 0.087 4.827 4.740 0.000 0.000 0.265 199 N C -0.242 175.265 175.510 -0.006 0.000 1.239 199 N CA 0.279 53.335 53.050 0.011 0.000 0.909 199 N CB 0.614 39.117 38.487 0.026 0.000 1.066 199 N HN 0.534 nan 8.380 nan 0.000 0.474 210 T N 3.833 118.385 114.554 -0.003 0.000 2.821 210 T HA 0.570 4.920 4.350 0.000 0.000 0.307 210 T C -0.846 173.850 174.700 -0.006 0.000 1.034 210 T CA -0.507 61.592 62.100 -0.001 0.000 0.953 210 T CB 0.140 69.006 68.868 -0.003 0.000 0.968 210 T HN 0.576 nan 8.240 nan 0.000 0.462 211 N N 2.152 120.849 118.700 -0.004 0.000 2.319 211 N HA 0.448 5.188 4.740 0.000 0.000 0.305 211 N C -0.052 175.454 175.510 -0.007 0.000 1.103 211 N CA -0.805 52.240 53.050 -0.009 0.000 0.815 211 N CB 1.740 40.221 38.487 -0.010 0.000 1.288 211 N HN 0.489 nan 8.380 nan 0.000 0.493 212 R N 0.374 120.867 120.500 -0.011 0.000 3.422 212 R HA -0.152 4.188 4.340 0.000 0.000 0.267 212 R C -0.178 176.127 176.300 0.009 0.000 1.074 212 R CA 0.455 56.550 56.100 -0.008 0.000 0.718 212 R CB -1.080 29.211 30.300 -0.016 0.000 1.157 212 R HN 0.565 nan 8.270 nan 0.000 0.440 213 Q N -1.530 118.281 119.800 0.018 0.000 2.217 213 Q HA 0.109 4.449 4.340 0.000 0.000 0.217 213 Q C 1.351 177.372 176.000 0.034 0.000 0.844 213 Q CA 0.511 56.357 55.803 0.072 0.000 0.957 213 Q CB 0.752 29.538 28.738 0.080 0.000 1.127 213 Q HN 0.281 nan 8.270 nan 0.000 0.503 214 T N 0.447 114.976 114.554 -0.041 0.000 2.684 214 T HA -0.132 4.218 4.350 0.000 0.000 0.267 214 T C 1.800 176.403 174.700 -0.162 0.000 1.036 214 T CA 1.732 63.728 62.100 -0.173 0.000 1.148 214 T CB -0.313 68.470 68.868 -0.142 0.000 0.863 214 T HN 0.520 nan 8.240 nan 0.000 0.436 215 G N 0.640 109.478 108.800 0.063 0.000 2.418 215 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 215 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 215 G C 1.363 176.386 174.900 0.204 0.000 1.158 215 G CA 0.379 45.603 45.100 0.207 0.000 0.771 215 G HN 0.424 nan 8.290 nan 0.000 0.545 216 F N 1.561 121.500 119.950 -0.019 0.000 2.134 216 F HA 0.057 4.585 4.527 0.000 0.000 0.299 216 F C 2.449 178.224 175.800 -0.042 0.000 1.097 216 F CA 0.575 58.555 58.000 -0.033 0.000 1.264 216 F CB -0.363 38.612 39.000 -0.042 0.000 1.001 216 F HN 0.108 nan 8.300 nan 0.000 0.479 217 I N -1.225 119.276 120.570 -0.116 0.000 2.226 217 I HA -0.350 3.820 4.170 0.000 0.000 0.245 217 I C 2.153 178.183 176.117 -0.146 0.000 1.100 217 I CA 1.116 62.269 61.300 -0.246 0.000 1.374 217 I CB -0.680 37.165 38.000 -0.257 0.000 1.057 217 I HN 0.060 nan 8.210 nan 0.000 0.413 218 Y N 0.361 120.626 120.300 -0.059 0.000 2.128 218 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 218 Y C 2.397 178.251 175.900 -0.077 0.000 1.154 218 Y CA 1.359 59.430 58.100 -0.048 0.000 1.149 218 Y CB -0.890 37.554 38.460 -0.028 0.000 0.976 218 Y HN 0.103 nan 8.280 nan 0.000 0.505 219 L N -0.927 120.328 121.223 0.053 0.000 2.012 219 L HA -0.235 4.105 4.340 0.000 0.000 0.210 219 L C 2.078 178.928 176.870 -0.034 0.000 1.073 219 L CA 1.326 56.096 54.840 -0.117 0.000 0.748 219 L CB -0.545 41.455 42.059 -0.099 0.000 0.891 219 L HN 0.122 nan 8.230 nan 0.000 0.431 220 L N -0.665 120.498 121.223 -0.100 0.000 2.131 220 L HA -0.205 4.135 4.340 0.000 0.000 0.210 220 L C 2.449 179.372 176.870 0.088 0.000 1.092 220 L CA 2.114 56.910 54.840 -0.072 0.000 0.759 220 L CB -1.102 40.795 42.059 -0.271 0.000 0.903 220 L HN 0.304 nan 8.230 nan 0.000 0.435 221 T N -2.132 112.470 114.554 0.081 0.000 2.770 221 T HA -0.172 4.178 4.350 0.000 0.000 0.263 221 T C 2.054 176.906 174.700 0.253 0.000 1.039 221 T CA 1.459 63.652 62.100 0.154 0.000 1.142 221 T CB -0.540 68.403 68.868 0.126 0.000 0.868 221 T HN 0.363 nan 8.240 nan 0.000 0.435 222 C N 1.861 121.290 119.300 0.215 0.000 2.413 222 C HA -0.018 4.442 4.460 0.000 0.000 0.276 222 C C 3.234 178.465 174.990 0.400 0.000 1.236 222 C CA 0.522 59.703 59.018 0.273 0.000 1.735 222 C CB -1.458 26.414 27.740 0.219 0.000 2.031 222 C HN 0.658 nan 8.230 nan 0.000 0.474 223 A N -0.874 122.220 122.820 0.457 0.000 1.902 223 A HA -0.251 4.069 4.320 0.000 0.000 0.217 223 A C 1.949 179.747 177.584 0.356 0.000 1.181 223 A CA 1.636 53.994 52.037 0.535 0.000 0.623 223 A CB -1.087 18.249 19.000 0.560 0.000 0.818 223 A HN 0.786 nan 8.150 nan 0.000 0.443 224 W N 1.044 122.445 121.300 0.168 0.000 2.338 224 W HA -0.206 4.454 4.660 0.000 0.000 0.304 224 W C 1.985 178.570 176.519 0.111 0.000 1.212 224 W CA 2.274 59.684 57.345 0.110 0.000 1.264 224 W CB -0.009 29.491 29.460 0.066 0.000 1.142 224 W HN 0.263 nan 8.180 nan 0.000 0.512 225 K N -0.542 120.017 120.400 0.265 0.000 2.148 225 K HA -0.118 4.202 4.320 0.000 0.000 0.204 225 K C 1.774 178.347 176.600 -0.045 0.000 1.050 225 K CA 1.671 58.005 56.287 0.079 0.000 0.942 225 K CB -0.287 32.362 32.500 0.248 0.000 0.724 225 K HN 0.280 nan 8.250 nan 0.000 0.446 226 I N -0.050 120.563 120.570 0.072 0.000 2.628 226 I HA -0.070 4.100 4.170 0.000 0.000 0.255 226 I C 0.455 176.600 176.117 0.047 0.000 1.119 226 I CA 0.315 61.677 61.300 0.104 0.000 1.448 226 I CB 0.307 38.460 38.000 0.255 0.000 1.133 226 I HN 0.038 nan 8.210 nan 0.000 0.438 227 N N 0.292 119.000 118.700 0.014 0.000 2.701 227 N HA 0.082 4.822 4.740 0.000 0.000 0.258 227 N C 0.172 175.600 175.510 -0.137 0.000 1.262 227 N CA -0.136 52.853 53.050 -0.103 0.000 0.780 227 N CB 1.017 39.389 38.487 -0.192 0.000 1.380 227 N HN 0.066 nan 8.380 nan 0.000 0.548 228 Q N 1.938 121.607 119.800 -0.218 0.000 2.135 228 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 228 Q C 0.666 176.667 176.000 0.002 0.000 0.981 228 Q CA 1.966 57.661 55.803 -0.180 0.000 0.856 228 Q CB 0.110 28.672 28.738 -0.293 0.000 0.902 228 Q HN 0.648 nan 8.270 nan 0.000 0.425 229 N N -0.542 118.137 118.700 -0.035 0.000 2.289 229 N HA -0.102 4.638 4.740 0.000 0.000 0.184 229 N C 0.709 176.231 175.510 0.020 0.000 1.016 229 N CA 0.673 53.724 53.050 0.002 0.000 0.872 229 N CB 0.118 38.580 38.487 -0.042 0.000 0.973 229 N HN 0.225 nan 8.380 nan 0.000 0.433 230 L N -0.213 121.005 121.223 -0.007 0.000 2.741 230 L HA 0.330 4.670 4.340 0.000 0.000 0.237 230 L C 1.223 178.273 176.870 0.300 0.000 1.178 230 L CA -0.289 54.621 54.840 0.117 0.000 0.973 230 L CB 0.265 42.236 42.059 -0.147 0.000 1.255 230 L HN 0.136 nan 8.230 nan 0.000 0.498 231 A N -0.505 122.465 122.820 0.251 0.000 2.303 231 A HA 0.512 4.832 4.320 0.000 0.000 0.217 231 A C 1.597 179.287 177.584 0.177 0.000 1.205 231 A CA 0.700 52.880 52.037 0.239 0.000 0.875 231 A CB 0.230 19.403 19.000 0.288 0.000 0.910 231 A HN 0.448 nan 8.150 nan 0.000 0.501 232 G N -2.154 106.801 108.800 0.258 0.000 2.260 232 G HA2 -0.284 3.676 3.960 0.000 0.000 0.179 232 G HA3 -0.284 3.676 3.960 0.000 0.000 0.179 232 G C 0.720 175.757 174.900 0.229 0.000 1.002 232 G CA 0.518 45.714 45.100 0.161 0.000 0.677 232 G HN 0.509 nan 8.290 nan 0.000 0.486 233 Y N 2.790 123.180 120.300 0.150 0.000 2.220 233 Y HA 0.334 4.884 4.550 0.000 0.000 0.291 233 Y C 1.685 177.662 175.900 0.129 0.000 1.129 233 Y CA 1.777 59.948 58.100 0.118 0.000 1.161 233 Y CB -0.025 38.503 38.460 0.113 0.000 0.997 233 Y HN 0.546 nan 8.280 nan 0.000 0.522 234 S N 0.307 116.016 115.700 0.014 0.000 2.621 234 S HA 0.402 4.872 4.470 0.000 0.000 0.302 234 S C -0.792 173.818 174.600 0.016 0.000 1.093 234 S CA -1.035 57.110 58.200 -0.091 0.000 1.017 234 S CB 1.667 64.867 63.200 -0.001 0.000 1.077 234 S HN 0.326 nan 8.310 nan 0.000 0.517 235 Q N 1.444 121.226 119.800 -0.029 0.000 2.332 235 Q HA 0.355 4.695 4.340 0.000 0.000 0.263 235 Q C -0.285 175.597 176.000 -0.198 0.000 0.979 235 Q CA -0.108 55.690 55.803 -0.009 0.000 0.885 235 Q CB 0.543 29.300 28.738 0.031 0.000 1.218 235 Q HN 0.574 nan 8.270 nan 0.000 0.405 236 Q N 0.780 120.301 119.800 -0.464 0.000 2.693 236 Q HA 0.276 4.617 4.340 0.000 0.000 0.306 236 Q C -1.254 174.563 176.000 -0.304 0.000 0.969 236 Q CA -0.710 54.705 55.803 -0.647 0.000 0.757 236 Q CB 1.362 29.299 28.738 -1.335 0.000 1.494 236 Q HN 0.584 nan 8.270 nan 0.000 0.459 237 D N 0.142 120.465 120.400 -0.127 0.000 2.249 237 D HA 0.363 5.003 4.640 0.000 0.000 0.246 237 D C 0.386 176.838 176.300 0.252 0.000 1.114 237 D CA 0.041 54.160 54.000 0.199 0.000 0.854 237 D CB 1.728 42.654 40.800 0.209 0.000 1.132 237 D HN 0.591 nan 8.370 nan 0.000 0.461 238 A N 3.977 126.921 122.820 0.208 0.000 1.972 238 A HA -0.238 4.082 4.320 0.000 0.000 0.219 238 A C 1.873 179.660 177.584 0.339 0.000 1.169 238 A CA 1.649 53.749 52.037 0.104 0.000 0.635 238 A CB -0.622 18.084 19.000 -0.490 0.000 0.810 238 A HN 0.829 nan 8.150 nan 0.000 0.446 239 H N -0.249 118.980 119.070 0.266 0.000 2.389 239 H HA -0.083 4.473 4.556 0.000 0.000 0.299 239 H C 1.968 177.451 175.328 0.258 0.000 1.081 239 H CA 1.908 58.073 56.048 0.195 0.000 1.345 239 H CB -0.107 29.697 29.762 0.070 0.000 1.393 239 H HN 0.631 nan 8.280 nan 0.000 0.520 240 E N -0.935 119.381 120.200 0.192 0.000 2.072 240 E HA -0.191 4.159 4.350 0.000 0.000 0.191 240 E C 1.800 178.498 176.600 0.162 0.000 0.985 240 E CA 1.008 57.467 56.400 0.097 0.000 0.801 240 E CB -0.296 29.469 29.700 0.108 0.000 0.750 240 E HN 0.501 nan 8.360 nan 0.000 0.452 241 F N 1.065 121.116 119.950 0.167 0.000 2.186 241 F HA -0.166 4.361 4.527 0.000 0.000 0.299 241 F C 2.053 177.996 175.800 0.238 0.000 1.090 241 F CA 1.669 59.831 58.000 0.270 0.000 1.307 241 F CB -0.408 38.857 39.000 0.442 0.000 1.019 241 F HN 0.268 nan 8.300 nan 0.000 0.489 242 W N 1.401 122.705 121.300 0.007 0.000 2.335 242 W HA -0.257 4.403 4.660 0.000 0.000 0.311 242 W C 1.967 178.309 176.519 -0.294 0.000 1.213 242 W CA 2.068 59.323 57.345 -0.151 0.000 1.274 242 W CB -0.661 28.759 29.460 -0.066 0.000 1.148 242 W HN 0.158 nan 8.180 nan 0.000 0.498 243 Q N -0.533 119.055 119.800 -0.353 0.000 2.119 243 Q HA -0.227 4.113 4.340 0.000 0.000 0.201 243 Q C 2.215 177.974 176.000 -0.402 0.000 0.972 243 Q CA 1.938 57.473 55.803 -0.447 0.000 0.847 243 Q CB -0.796 27.767 28.738 -0.291 0.000 0.903 243 Q HN 0.321 nan 8.270 nan 0.000 0.433 244 F N 2.054 121.740 119.950 -0.440 0.000 2.095 244 F HA -0.266 4.261 4.527 0.000 0.000 0.298 244 F C 2.041 177.434 175.800 -0.678 0.000 1.104 244 F CA 1.682 59.406 58.000 -0.460 0.000 1.232 244 F CB -0.284 38.507 39.000 -0.349 0.000 0.987 244 F HN 0.118 nan 8.300 nan 0.000 0.475 245 I N 0.727 120.754 120.570 -0.905 0.000 2.353 245 I HA -0.148 4.022 4.170 0.000 0.000 0.248 245 I C 2.208 177.793 176.117 -0.887 0.000 1.119 245 I CA 1.944 62.596 61.300 -1.079 0.000 1.417 245 I CB -1.280 36.288 38.000 -0.721 0.000 1.078 245 I HN 0.375 nan 8.210 nan 0.000 0.421 246 I N -0.055 119.973 120.570 -0.903 0.000 2.394 246 I HA -0.148 4.022 4.170 0.000 0.000 0.251 246 I C 2.276 178.066 176.117 -0.546 0.000 1.136 246 I CA 2.044 62.875 61.300 -0.780 0.000 1.425 246 I CB -1.036 36.342 38.000 -1.036 0.000 1.079 246 I HN 0.340 nan 8.210 nan 0.000 0.425 247 N N 1.067 119.443 118.700 -0.540 0.000 2.166 247 N HA -0.217 4.523 4.740 0.000 0.000 0.186 247 N C 2.008 177.307 175.510 -0.352 0.000 1.019 247 N CA 1.471 54.306 53.050 -0.359 0.000 0.856 247 N CB -0.059 38.240 38.487 -0.312 0.000 0.993 247 N HN 0.369 nan 8.380 nan 0.000 0.426 248 Q N 0.134 119.551 119.800 -0.640 0.000 2.124 248 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 248 Q C 2.180 177.980 176.000 -0.333 0.000 0.977 248 Q CA 0.924 56.361 55.803 -0.610 0.000 0.850 248 Q CB -0.218 27.834 28.738 -1.143 0.000 0.901 248 Q HN 0.575 nan 8.270 nan 0.000 0.429 249 I N -0.071 120.317 120.570 -0.303 0.000 2.252 249 I HA -0.289 3.881 4.170 0.000 0.000 0.245 249 I C 2.474 178.567 176.117 -0.040 0.000 1.102 249 I CA 1.382 62.606 61.300 -0.127 0.000 1.385 249 I CB -0.332 37.597 38.000 -0.118 0.000 1.064 249 I HN 0.242 nan 8.210 nan 0.000 0.414 250 H N 0.866 119.854 119.070 -0.138 0.000 2.321 250 H HA -0.171 4.385 4.556 0.000 0.000 0.300 250 H C 2.231 177.598 175.328 0.066 0.000 1.087 250 H CA 1.624 57.661 56.048 -0.019 0.000 1.319 250 H CB 0.075 29.826 29.762 -0.018 0.000 1.379 250 H HN 0.172 nan 8.280 nan 0.000 0.501 251 Q N 0.026 119.747 119.800 -0.131 0.000 2.124 251 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 251 Q C 2.626 178.569 176.000 -0.096 0.000 0.977 251 Q CA 1.463 57.178 55.803 -0.147 0.000 0.850 251 Q CB -0.561 28.124 28.738 -0.090 0.000 0.901 251 Q HN 0.534 nan 8.270 nan 0.000 0.429 252 S N -0.231 115.446 115.700 -0.038 0.000 2.402 252 S HA -0.164 4.306 4.470 0.000 0.000 0.229 252 S C 1.911 176.573 174.600 0.102 0.000 1.021 252 S CA 0.693 58.921 58.200 0.047 0.000 0.974 252 S CB -0.281 62.958 63.200 0.064 0.000 0.800 252 S HN 0.477 nan 8.310 nan 0.000 0.484 253 Y N 1.899 122.177 120.300 -0.037 0.000 2.145 253 Y HA -0.075 4.475 4.550 0.000 0.000 0.286 253 Y C 2.167 178.022 175.900 -0.074 0.000 1.145 253 Y CA 1.898 59.989 58.100 -0.015 0.000 1.148 253 Y CB -0.559 37.887 38.460 -0.024 0.000 0.981 253 Y HN 0.144 nan 8.280 nan 0.000 0.507 254 V N 0.047 119.903 119.914 -0.095 0.000 2.427 254 V HA -0.270 3.850 4.120 0.000 0.000 0.248 254 V C 2.325 178.318 176.094 -0.169 0.000 1.051 254 V CA 1.635 63.826 62.300 -0.181 0.000 1.048 254 V CB -0.755 30.966 31.823 -0.170 0.000 0.666 254 V HN 0.419 nan 8.190 nan 0.000 0.456 255 L N 0.181 121.338 121.223 -0.110 0.000 2.046 255 L HA -0.163 4.177 4.340 0.000 0.000 0.208 255 L C 1.912 178.726 176.870 -0.093 0.000 1.077 255 L CA 1.971 56.767 54.840 -0.073 0.000 0.747 255 L CB -0.633 41.409 42.059 -0.028 0.000 0.896 255 L HN 0.322 nan 8.230 nan 0.000 0.432 256 D N -0.851 119.478 120.400 -0.118 0.000 2.355 256 D HA 0.056 4.696 4.640 0.000 0.000 0.218 256 D C 0.814 176.999 176.300 -0.192 0.000 1.004 256 D CA 0.195 54.118 54.000 -0.128 0.000 0.880 256 D CB -0.035 40.712 40.800 -0.090 0.000 0.911 256 D HN 0.223 nan 8.370 nan 0.000 0.528 257 L N 2.106 123.167 121.223 -0.270 0.000 2.485 257 L HA 0.044 4.384 4.340 0.000 0.000 0.275 257 L C -0.918 175.865 176.870 -0.144 0.000 1.207 257 L CA -0.940 53.746 54.840 -0.258 0.000 0.855 257 L CB 0.546 42.441 42.059 -0.274 0.000 1.114 257 L HN -0.103 nan 8.230 nan 0.000 0.485 258 P HA -0.023 nan 4.420 nan 0.000 0.241 258 P C -0.709 176.554 177.300 -0.061 0.000 1.191 258 P CA 0.635 63.691 63.100 -0.073 0.000 0.771 258 P CB 0.131 31.796 31.700 -0.059 0.000 0.929 268 N N 0.537 119.244 118.700 0.013 0.000 2.976 268 N HA 0.367 5.107 4.740 0.000 0.000 0.255 268 N C 0.734 176.251 175.510 0.012 0.000 1.312 268 N CA -0.253 52.807 53.050 0.017 0.000 0.897 268 N CB 0.693 39.195 38.487 0.026 0.000 1.184 268 N HN 0.399 nan 8.380 nan 0.000 0.497 269 K N 0.192 120.593 120.400 0.003 0.000 2.025 269 K HA -0.138 4.182 4.320 0.000 0.000 0.207 269 K C 0.385 176.966 176.600 -0.033 0.000 1.049 269 K CA 0.943 57.223 56.287 -0.012 0.000 0.933 269 K CB 0.032 32.526 32.500 -0.011 0.000 0.714 269 K HN 0.601 nan 8.250 nan 0.000 0.438 270 Q N 1.395 121.179 119.800 -0.027 0.000 2.271 270 Q HA 0.047 4.387 4.340 0.000 0.000 0.273 270 Q C -0.424 175.550 176.000 -0.043 0.000 1.051 270 Q CA -0.367 55.408 55.803 -0.047 0.000 0.901 270 Q CB 0.804 29.527 28.738 -0.025 0.000 1.174 270 Q HN 0.127 nan 8.270 nan 0.000 0.385 271 C N 3.969 123.206 119.300 -0.105 0.000 2.644 271 C HA 0.097 4.557 4.460 0.000 0.000 0.417 271 C C 1.041 176.015 174.990 -0.027 0.000 1.304 271 C CA -0.338 58.653 59.018 -0.044 0.000 2.035 271 C CB -0.054 27.617 27.740 -0.115 0.000 2.673 271 C HN 0.973 nan 8.230 nan 0.000 0.602 272 E N 2.865 123.044 120.200 -0.035 0.000 2.444 272 E HA 0.077 4.428 4.350 0.000 0.000 0.191 272 E C 1.063 177.471 176.600 -0.320 0.000 1.041 272 E CA 0.037 56.389 56.400 -0.080 0.000 0.883 272 E CB -0.476 29.261 29.700 0.062 0.000 1.024 272 E HN 0.856 nan 8.360 nan 0.000 0.470 273 C N -0.900 118.026 119.300 -0.623 0.000 2.633 273 C HA 0.265 4.726 4.460 0.000 0.000 0.345 273 C C 2.139 176.936 174.990 -0.320 0.000 1.384 273 C CA -0.889 57.645 59.018 -0.807 0.000 2.418 273 C CB -0.009 27.222 27.740 -0.848 0.000 2.425 273 C HN 0.266 nan 8.230 nan 0.000 0.705 274 I N 1.182 121.571 120.570 -0.301 0.000 2.286 274 I HA -0.109 4.061 4.170 0.000 0.000 0.248 274 I C 2.141 178.162 176.117 -0.160 0.000 1.115 274 I CA 1.656 62.790 61.300 -0.276 0.000 1.392 274 I CB -0.348 37.288 38.000 -0.608 0.000 1.065 274 I HN 0.690 nan 8.210 nan 0.000 0.418 275 V N 0.132 119.969 119.914 -0.128 0.000 2.295 275 V HA -0.318 3.802 4.120 0.000 0.000 0.246 275 V C 2.176 178.179 176.094 -0.151 0.000 1.049 275 V CA 2.417 64.678 62.300 -0.065 0.000 1.024 275 V CB -1.077 30.577 31.823 -0.281 0.000 0.648 275 V HN 0.520 nan 8.190 nan 0.000 0.447 276 H N -0.212 118.817 119.070 -0.068 0.000 2.548 276 H HA -0.002 4.554 4.556 0.000 0.000 0.268 276 H C 2.057 177.313 175.328 -0.119 0.000 0.975 276 H CA 1.211 57.203 56.048 -0.093 0.000 1.195 276 H CB 0.135 29.831 29.762 -0.109 0.000 1.397 276 H HN 0.595 nan 8.280 nan 0.000 0.572 277 T N -3.082 111.433 114.554 -0.064 0.000 3.069 277 T HA 0.131 4.481 4.350 0.000 0.000 0.252 277 T C 1.409 175.978 174.700 -0.219 0.000 1.053 277 T CA 0.124 62.158 62.100 -0.111 0.000 0.964 277 T CB 0.083 68.897 68.868 -0.089 0.000 1.005 277 T HN 0.066 nan 8.240 nan 0.000 0.532 278 V N -0.817 118.902 119.914 -0.324 0.000 2.996 278 V HA 0.352 4.472 4.120 0.000 0.000 0.235 278 V C 1.365 177.099 176.094 -0.601 0.000 1.205 278 V CA 0.312 62.228 62.300 -0.641 0.000 1.225 278 V CB -0.171 31.096 31.823 -0.927 0.000 0.995 278 V HN 0.381 nan 8.190 nan 0.000 0.484 279 F N 0.413 120.297 119.950 -0.110 0.000 2.731 279 F HA 0.340 4.867 4.527 0.000 0.000 0.298 279 F C 1.112 176.849 175.800 -0.105 0.000 1.106 279 F CA -0.282 57.693 58.000 -0.041 0.000 1.329 279 F CB 0.326 39.348 39.000 0.037 0.000 1.100 279 F HN 0.085 nan 8.300 nan 0.000 0.592 280 E N 0.897 121.077 120.200 -0.032 0.000 2.200 280 E HA 0.481 4.831 4.350 0.000 0.000 0.283 280 E C 0.155 176.545 176.600 -0.350 0.000 1.015 280 E CA -0.250 56.060 56.400 -0.149 0.000 0.819 280 E CB 0.776 30.466 29.700 -0.015 0.000 1.081 280 E HN 0.261 nan 8.360 nan 0.000 0.397 281 G N 2.026 110.316 108.800 -0.850 0.000 3.175 281 G HA2 0.574 4.534 3.960 0.000 0.000 0.255 281 G HA3 0.574 4.534 3.960 0.000 0.000 0.255 281 G C -1.090 173.331 174.900 -0.798 0.000 1.352 281 G CA -0.539 43.997 45.100 -0.940 0.000 1.037 281 G HN 0.569 nan 8.290 nan 0.000 0.556 282 S N -1.211 114.344 115.700 -0.242 0.000 2.546 282 S HA 0.666 5.136 4.470 0.000 0.000 0.274 282 S C -0.960 173.940 174.600 0.500 0.000 1.121 282 S CA -0.747 57.566 58.200 0.189 0.000 0.887 282 S CB 1.573 64.886 63.200 0.188 0.000 1.094 282 S HN 0.543 nan 8.310 nan 0.000 0.474 283 L N 1.823 123.331 121.223 0.475 0.000 2.357 283 L HA 0.556 4.896 4.340 0.000 0.000 0.273 283 L C 0.474 177.467 176.870 0.206 0.000 1.080 283 L CA -0.474 54.572 54.840 0.342 0.000 0.803 283 L CB 1.157 43.371 42.059 0.259 0.000 1.174 283 L HN 0.810 nan 8.230 nan 0.000 0.443 284 E N 1.935 122.243 120.200 0.179 0.000 2.133 284 E HA 0.231 4.581 4.350 0.000 0.000 0.274 284 E C -1.223 175.410 176.600 0.055 0.000 0.930 284 E CA -0.317 56.129 56.400 0.077 0.000 0.770 284 E CB 1.639 31.404 29.700 0.107 0.000 1.104 284 E HN 0.461 nan 8.360 nan 0.000 0.403 285 S N 3.327 119.030 115.700 0.004 0.000 2.438 285 S HA 0.317 4.787 4.470 0.000 0.000 0.316 285 S C -0.710 173.864 174.600 -0.044 0.000 1.084 285 S CA -0.658 57.522 58.200 -0.033 0.000 1.107 285 S CB 0.667 63.832 63.200 -0.059 0.000 0.981 285 S HN 0.516 nan 8.310 nan 0.000 0.466 286 S N 5.554 121.226 115.700 -0.048 0.000 2.525 286 S HA 0.700 5.170 4.470 0.000 0.000 0.290 286 S C -0.555 173.992 174.600 -0.089 0.000 1.152 286 S CA -0.854 57.318 58.200 -0.046 0.000 1.072 286 S CB 0.862 64.049 63.200 -0.022 0.000 1.027 286 S HN 0.594 nan 8.310 nan 0.000 0.500 287 I N 3.131 123.656 120.570 -0.075 0.000 2.410 287 I HA 0.477 4.648 4.170 0.000 0.000 0.286 287 I C -0.827 175.238 176.117 -0.087 0.000 1.009 287 I CA -0.649 60.576 61.300 -0.124 0.000 1.111 287 I CB 1.332 39.281 38.000 -0.085 0.000 1.262 287 I HN 0.536 nan 8.210 nan 0.000 0.443 288 V N 5.109 124.935 119.914 -0.148 0.000 2.789 288 V HA 0.318 4.438 4.120 0.000 0.000 0.311 288 V C -0.174 175.863 176.094 -0.095 0.000 1.073 288 V CA -0.802 61.460 62.300 -0.063 0.000 0.921 288 V CB 2.769 34.567 31.823 -0.041 0.000 1.009 288 V HN 0.876 nan 8.190 nan 0.000 0.426 289 C N 7.368 126.706 119.300 0.064 0.000 2.629 289 C HA 0.321 4.781 4.460 0.000 0.000 0.410 289 C C -0.307 174.711 174.990 0.047 0.000 1.339 289 C CA -1.004 58.096 59.018 0.136 0.000 1.810 289 C CB 0.556 28.423 27.740 0.211 0.000 2.549 289 C HN 0.824 nan 8.230 nan 0.000 0.589 290 P HA 0.032 nan 4.420 nan 0.000 0.223 290 P C 1.321 178.630 177.300 0.015 0.000 1.151 290 P CA 1.829 64.934 63.100 0.008 0.000 0.787 290 P CB 0.025 31.728 31.700 0.005 0.000 0.788 291 G N 0.190 109.006 108.800 0.027 0.000 2.456 291 G HA2 -0.177 3.783 3.960 0.000 0.000 0.213 291 G HA3 -0.177 3.783 3.960 0.000 0.000 0.213 291 G C 1.650 176.561 174.900 0.017 0.000 1.215 291 G CA 0.809 45.919 45.100 0.018 0.000 0.805 291 G HN 0.233 nan 8.290 nan 0.000 0.537 292 C N -0.037 119.278 119.300 0.026 0.000 2.457 292 C HA 0.137 4.597 4.460 0.000 0.000 0.278 292 C C 1.597 176.601 174.990 0.023 0.000 1.309 292 C CA 0.294 59.327 59.018 0.024 0.000 1.735 292 C CB -0.906 26.852 27.740 0.031 0.000 1.992 292 C HN 0.651 nan 8.230 nan 0.000 0.493 293 Q N 0.368 120.183 119.800 0.025 0.000 2.453 293 Q HA -0.272 4.068 4.340 0.000 0.000 0.294 293 Q C 0.258 176.269 176.000 0.017 0.000 1.295 293 Q CA 0.733 56.544 55.803 0.014 0.000 0.853 293 Q CB -1.091 27.649 28.738 0.004 0.000 1.193 293 Q HN 0.841 nan 8.270 nan 0.000 0.461 294 N N -0.691 118.027 118.700 0.029 0.000 3.153 294 N HA 0.228 4.968 4.740 0.000 0.000 0.177 294 N C 0.006 175.538 175.510 0.037 0.000 1.389 294 N CA 0.969 54.036 53.050 0.028 0.000 1.117 294 N CB 0.383 38.886 38.487 0.026 0.000 1.201 294 N HN 0.331 nan 8.380 nan 0.000 0.503 295 N N -1.286 117.443 118.700 0.048 0.000 1.220 295 N HA -0.262 4.478 4.740 0.000 0.000 0.114 295 N C -1.068 174.473 175.510 0.050 0.000 0.835 295 N CA 1.361 54.450 53.050 0.064 0.000 0.863 295 N CB -1.180 37.361 38.487 0.091 0.000 0.992 295 N HN 0.571 nan 8.380 nan 0.000 0.632 296 S N -0.721 115.009 115.700 0.050 0.000 2.667 296 S HA 0.559 5.029 4.470 0.000 0.000 0.292 296 S C -1.466 173.173 174.600 0.064 0.000 1.126 296 S CA -0.984 57.252 58.200 0.061 0.000 0.881 296 S CB 2.084 65.303 63.200 0.031 0.000 1.132 296 S HN 0.442 nan 8.310 nan 0.000 0.492 297 K N 1.702 122.152 120.400 0.084 0.000 2.273 297 K HA 0.326 4.646 4.320 0.000 0.000 0.287 297 K C -0.616 176.007 176.600 0.038 0.000 1.089 297 K CA -0.136 56.200 56.287 0.082 0.000 0.909 297 K CB 1.103 33.688 32.500 0.142 0.000 1.123 297 K HN 0.596 nan 8.250 nan 0.000 0.473 298 T N 2.002 116.567 114.554 0.019 0.000 2.794 298 T HA 0.280 4.630 4.350 0.000 0.000 0.280 298 T C -0.617 174.069 174.700 -0.022 0.000 0.987 298 T CA -0.316 61.779 62.100 -0.009 0.000 0.993 298 T CB 0.891 69.749 68.868 -0.016 0.000 0.939 298 T HN 0.368 nan 8.240 nan 0.000 0.449 299 T N 5.973 120.507 114.554 -0.032 0.000 2.807 299 T HA 0.548 4.898 4.350 0.000 0.000 0.279 299 T C -0.564 174.109 174.700 -0.045 0.000 0.993 299 T CA -0.665 61.416 62.100 -0.032 0.000 0.970 299 T CB 0.692 69.548 68.868 -0.021 0.000 0.950 299 T HN 0.422 nan 8.240 nan 0.000 0.441 300 I N 3.509 124.045 120.570 -0.057 0.000 2.339 300 I HA 0.410 4.581 4.170 0.000 0.000 0.290 300 I C -0.396 175.726 176.117 0.008 0.000 0.994 300 I CA -0.785 60.478 61.300 -0.061 0.000 1.191 300 I CB 1.385 39.295 38.000 -0.150 0.000 1.343 300 I HN 0.547 nan 8.210 nan 0.000 0.458 301 D N 8.287 128.725 120.400 0.064 0.000 2.391 301 D HA 0.433 5.073 4.640 0.000 0.000 0.245 301 D C -2.455 173.933 176.300 0.146 0.000 1.069 301 D CA -1.364 52.690 54.000 0.089 0.000 0.831 301 D CB 2.257 43.117 40.800 0.100 0.000 1.204 301 D HN 0.145 nan 8.370 nan 0.000 0.503 302 P HA 0.248 nan 4.420 nan 0.000 0.272 302 P C -0.652 176.768 177.300 0.201 0.000 1.223 302 P CA -0.316 62.836 63.100 0.087 0.000 0.784 302 P CB 0.326 32.043 31.700 0.028 0.000 0.923 303 F N -0.583 119.412 119.950 0.074 0.000 2.613 303 F HA 0.544 5.071 4.527 0.000 0.000 0.310 303 F C -0.278 175.569 175.800 0.079 0.000 1.085 303 F CA -0.950 57.092 58.000 0.070 0.000 0.945 303 F CB 0.863 39.901 39.000 0.064 0.000 1.298 303 F HN 0.023 nan 8.300 nan 0.000 0.455 304 L N 0.783 122.176 121.223 0.284 0.000 2.638 304 L HA 0.301 4.641 4.340 0.000 0.000 0.232 304 L C -0.951 176.133 176.870 0.358 0.000 1.099 304 L CA 0.100 55.072 54.840 0.220 0.000 0.883 304 L CB 0.012 42.125 42.059 0.090 0.000 1.136 304 L HN 0.866 nan 8.230 nan 0.000 0.492 305 D N -1.139 119.509 120.400 0.413 0.000 2.692 305 D HA 0.459 5.099 4.640 0.000 0.000 0.290 305 D C -0.936 175.360 176.300 -0.007 0.000 1.281 305 D CA -0.544 53.586 54.000 0.216 0.000 0.804 305 D CB 1.154 42.043 40.800 0.148 0.000 1.331 305 D HN -0.218 nan 8.370 nan 0.000 0.432 306 L N 0.188 121.252 121.223 -0.265 0.000 2.362 306 L HA 0.659 4.999 4.340 0.000 0.000 0.275 306 L C -0.633 176.002 176.870 -0.392 0.000 0.998 306 L CA -0.924 53.627 54.840 -0.482 0.000 0.820 306 L CB 2.145 43.694 42.059 -0.849 0.000 1.270 306 L HN 0.348 nan 8.230 nan 0.000 0.415 307 S N 4.112 119.645 115.700 -0.278 0.000 2.433 307 S HA 0.674 5.144 4.470 0.000 0.000 0.310 307 S C -0.391 174.122 174.600 -0.144 0.000 1.097 307 S CA -0.547 57.529 58.200 -0.207 0.000 1.103 307 S CB 0.926 64.069 63.200 -0.096 0.000 0.992 307 S HN 0.332 nan 8.310 nan 0.000 0.469 308 L N 3.699 124.811 121.223 -0.185 0.000 2.329 308 L HA 0.493 4.834 4.340 0.000 0.000 0.279 308 L C 0.203 177.026 176.870 -0.077 0.000 1.014 308 L CA -1.026 53.740 54.840 -0.123 0.000 0.814 308 L CB 1.258 43.181 42.059 -0.227 0.000 1.257 308 L HN 0.632 nan 8.230 nan 0.000 0.424 309 D N 3.026 123.419 120.400 -0.011 0.000 2.382 309 D HA 0.126 4.766 4.640 0.000 0.000 0.245 309 D C 0.656 176.925 176.300 -0.052 0.000 1.120 309 D CA -0.268 53.718 54.000 -0.023 0.000 0.890 309 D CB 2.314 43.120 40.800 0.011 0.000 1.201 309 D HN 0.678 nan 8.370 nan 0.000 0.433 310 I N -2.967 117.563 120.570 -0.066 0.000 4.439 310 I HA 0.223 4.393 4.170 0.000 0.000 0.331 310 I C 0.430 176.519 176.117 -0.046 0.000 1.345 310 I CA -0.781 60.476 61.300 -0.072 0.000 1.193 310 I CB 0.287 38.224 38.000 -0.105 0.000 1.221 310 I HN -0.014 nan 8.210 nan 0.000 0.429 311 K N 2.842 123.224 120.400 -0.031 0.000 2.448 311 K HA -0.001 4.319 4.320 0.000 0.000 0.278 311 K C -0.098 176.497 176.600 -0.008 0.000 1.009 311 K CA 0.766 57.044 56.287 -0.016 0.000 0.995 311 K CB 0.217 32.714 32.500 -0.004 0.000 0.917 311 K HN 0.247 nan 8.250 nan 0.000 0.481 312 D N 1.219 121.617 120.400 -0.003 0.000 3.012 312 D HA -0.176 4.464 4.640 0.000 0.000 0.222 312 D C -0.742 175.561 176.300 0.004 0.000 1.167 312 D CA 1.351 55.353 54.000 0.003 0.000 0.854 312 D CB -0.631 40.173 40.800 0.006 0.000 1.107 312 D HN 0.486 nan 8.370 nan 0.000 0.421 313 K N -0.715 119.683 120.400 -0.004 0.000 2.400 313 K HA 0.501 4.821 4.320 0.000 0.000 0.246 313 K C 1.026 177.618 176.600 -0.013 0.000 0.995 313 K CA -0.751 55.533 56.287 -0.005 0.000 0.840 313 K CB 2.220 34.712 32.500 -0.012 0.000 1.293 313 K HN -0.231 nan 8.250 nan 0.000 0.445 314 K N 0.709 121.104 120.400 -0.009 0.000 2.491 314 K HA 0.176 4.496 4.320 0.000 0.000 0.211 314 K C -0.429 176.137 176.600 -0.058 0.000 1.210 314 K CA 0.199 56.477 56.287 -0.014 0.000 1.003 314 K CB 1.055 33.577 32.500 0.036 0.000 1.009 314 K HN 0.313 nan 8.250 nan 0.000 0.577 315 K N 0.844 121.221 120.400 -0.040 0.000 2.426 315 K HA 0.213 4.534 4.320 0.000 0.000 0.251 315 K C 0.158 176.728 176.600 -0.050 0.000 0.941 315 K CA -0.467 55.799 56.287 -0.034 0.000 0.808 315 K CB 2.447 34.980 32.500 0.055 0.000 1.265 315 K HN -0.184 nan 8.250 nan 0.000 0.432 316 L N 1.814 122.979 121.223 -0.097 0.000 2.042 316 L HA -0.176 4.164 4.340 0.000 0.000 0.210 316 L C 1.657 178.427 176.870 -0.166 0.000 1.076 316 L CA 1.996 56.736 54.840 -0.166 0.000 0.749 316 L CB -0.366 41.565 42.059 -0.214 0.000 0.893 316 L HN 0.667 nan 8.230 nan 0.000 0.432 317 Y N 0.398 120.684 120.300 -0.023 0.000 2.274 317 Y HA -0.230 4.320 4.550 0.000 0.000 0.290 317 Y C 2.512 178.431 175.900 0.033 0.000 1.145 317 Y CA 1.673 59.786 58.100 0.023 0.000 1.203 317 Y CB -0.520 37.992 38.460 0.087 0.000 0.984 317 Y HN 0.376 nan 8.280 nan 0.000 0.533 318 E N -1.360 118.938 120.200 0.163 0.000 2.110 318 E HA -0.212 4.138 4.350 0.000 0.000 0.193 318 E C 2.210 178.840 176.600 0.051 0.000 0.988 318 E CA 1.504 57.965 56.400 0.101 0.000 0.804 318 E CB -0.370 29.368 29.700 0.063 0.000 0.745 318 E HN 0.414 nan 8.360 nan 0.000 0.458 319 C N 0.539 119.832 119.300 -0.012 0.000 2.457 319 C HA -0.032 4.428 4.460 0.000 0.000 0.278 319 C C 2.542 177.490 174.990 -0.069 0.000 1.309 319 C CA 0.252 59.240 59.018 -0.051 0.000 1.735 319 C CB -0.796 26.878 27.740 -0.109 0.000 1.992 319 C HN 0.373 nan 8.230 nan 0.000 0.493 320 L N 0.712 121.834 121.223 -0.168 0.000 2.109 320 L HA -0.106 4.234 4.340 0.000 0.000 0.207 320 L C 2.253 179.070 176.870 -0.089 0.000 1.086 320 L CA 1.304 55.919 54.840 -0.375 0.000 0.760 320 L CB -0.670 40.839 42.059 -0.917 0.000 0.910 320 L HN 0.265 nan 8.230 nan 0.000 0.437 321 D N -0.684 119.808 120.400 0.153 0.000 2.123 321 D HA -0.201 4.439 4.640 0.000 0.000 0.196 321 D C 2.373 178.801 176.300 0.212 0.000 0.992 321 D CA 1.599 55.793 54.000 0.323 0.000 0.833 321 D CB -0.119 40.832 40.800 0.251 0.000 0.954 321 D HN 0.121 nan 8.370 nan 0.000 0.455 322 S N -0.649 115.128 115.700 0.128 0.000 2.368 322 S HA -0.184 4.287 4.470 0.000 0.000 0.225 322 S C 1.896 176.552 174.600 0.094 0.000 1.030 322 S CA 0.683 58.934 58.200 0.085 0.000 0.999 322 S CB -0.534 62.697 63.200 0.051 0.000 0.844 322 S HN 0.234 nan 8.310 nan 0.000 0.459 323 F N 1.800 121.735 119.950 -0.026 0.000 2.126 323 F HA -0.127 4.400 4.527 0.000 0.000 0.299 323 F C 2.309 178.136 175.800 0.046 0.000 1.096 323 F CA 2.278 60.254 58.000 -0.040 0.000 1.255 323 F CB -0.460 38.462 39.000 -0.129 0.000 0.997 323 F HN 0.457 nan 8.300 nan 0.000 0.479 324 H N -0.144 119.002 119.070 0.127 0.000 2.539 324 H HA 0.091 4.647 4.556 0.000 0.000 0.267 324 H C 0.616 175.966 175.328 0.037 0.000 0.982 324 H CA -0.221 55.900 56.048 0.121 0.000 1.146 324 H CB 0.023 29.991 29.762 0.343 0.000 1.382 324 H HN 0.114 nan 8.280 nan 0.000 0.577 325 K N 2.015 122.401 120.400 -0.024 0.000 2.326 325 K HA 0.042 4.362 4.320 0.000 0.000 0.275 325 K C -0.267 176.247 176.600 -0.143 0.000 1.018 325 K CA -0.286 55.946 56.287 -0.092 0.000 0.962 325 K CB 0.763 33.244 32.500 -0.032 0.000 0.953 325 K HN 0.132 nan 8.250 nan 0.000 0.475 326 K N 2.807 123.118 120.400 -0.148 0.000 2.355 326 K HA 0.020 4.340 4.320 0.000 0.000 0.270 326 K C -0.470 176.067 176.600 -0.105 0.000 1.003 326 K CA 0.513 56.721 56.287 -0.132 0.000 0.957 326 K CB 0.611 33.042 32.500 -0.115 0.000 0.939 326 K HN 0.537 nan 8.250 nan 0.000 0.482 327 E N 1.722 121.856 120.200 -0.109 0.000 2.266 327 E HA 0.090 4.440 4.350 0.000 0.000 0.268 327 E C -1.236 175.312 176.600 -0.086 0.000 0.879 327 E CA -0.766 55.579 56.400 -0.092 0.000 0.762 327 E CB 2.273 31.911 29.700 -0.104 0.000 1.199 327 E HN 0.383 nan 8.360 nan 0.000 0.422 328 Q N 3.388 123.152 119.800 -0.061 0.000 2.331 328 Q HA 0.293 4.633 4.340 0.000 0.000 0.257 328 Q C -1.117 174.863 176.000 -0.034 0.000 0.957 328 Q CA -0.468 55.306 55.803 -0.048 0.000 0.923 328 Q CB 0.582 29.302 28.738 -0.029 0.000 1.212 328 Q HN 0.468 nan 8.270 nan 0.000 0.443 329 L N 4.436 125.641 121.223 -0.030 0.000 2.367 329 L HA 0.206 4.546 4.340 0.000 0.000 0.275 329 L C 0.921 177.822 176.870 0.051 0.000 1.129 329 L CA 0.014 54.857 54.840 0.004 0.000 0.839 329 L CB 0.630 42.693 42.059 0.008 0.000 1.133 329 L HN 0.657 nan 8.230 nan 0.000 0.453 330 K N 1.673 122.100 120.400 0.046 0.000 2.358 330 K HA 0.053 4.373 4.320 0.000 0.000 0.200 330 K C -0.092 176.549 176.600 0.068 0.000 1.030 330 K CA 0.174 56.492 56.287 0.052 0.000 1.097 330 K CB 0.446 32.964 32.500 0.030 0.000 0.862 330 K HN 0.692 nan 8.250 nan 0.000 0.534 331 D N -0.685 119.773 120.400 0.096 0.000 2.563 331 D HA 0.001 4.641 4.640 0.000 0.000 0.237 331 D C -0.413 175.991 176.300 0.173 0.000 1.282 331 D CA -0.496 53.563 54.000 0.099 0.000 0.816 331 D CB -0.467 40.374 40.800 0.068 0.000 1.066 331 D HN -0.090 nan 8.370 nan 0.000 0.501 332 F N 1.740 121.700 119.950 0.017 0.000 2.427 332 F HA 0.450 4.977 4.527 0.000 0.000 0.346 332 F C -0.364 175.479 175.800 0.073 0.000 1.120 332 F CA -1.288 56.731 58.000 0.032 0.000 1.033 332 F CB 1.030 40.034 39.000 0.007 0.000 1.126 332 F HN -0.292 nan 8.300 nan 0.000 0.462 333 N N 6.106 124.572 118.700 -0.390 0.000 2.420 333 N HA 0.086 4.826 4.740 0.000 0.000 0.262 333 N C -1.669 173.453 175.510 -0.646 0.000 1.144 333 N CA 0.222 53.047 53.050 -0.374 0.000 0.952 333 N CB 0.742 39.100 38.487 -0.215 0.000 1.081 333 N HN 0.706 nan 8.380 nan 0.000 0.480 334 Y N 1.670 121.689 120.300 -0.468 0.000 2.401 334 Y HA 0.245 4.795 4.550 0.000 0.000 0.330 334 Y C -1.433 174.417 175.900 -0.083 0.000 1.071 334 Y CA -0.928 56.960 58.100 -0.353 0.000 1.049 334 Y CB 1.046 39.360 38.460 -0.244 0.000 1.239 334 Y HN 0.540 nan 8.280 nan 0.000 0.437 335 H N 5.321 123.963 119.070 -0.714 0.000 2.589 335 H HA 0.461 5.017 4.556 0.000 0.000 0.335 335 H C -1.117 173.719 175.328 -0.820 0.000 1.019 335 H CA -0.679 55.024 56.048 -0.574 0.000 1.213 335 H CB 0.937 30.513 29.762 -0.309 0.000 1.472 335 H HN 0.948 nan 8.280 nan 0.000 0.508 336 C N 4.343 123.098 119.300 -0.908 0.000 2.527 336 C HA 0.478 4.939 4.460 0.000 0.000 0.396 336 C C 1.836 176.610 174.990 -0.360 0.000 1.289 336 C CA 0.465 59.144 59.018 -0.565 0.000 2.047 336 C CB -0.701 26.896 27.740 -0.238 0.000 2.568 336 C HN 1.070 nan 8.230 nan 0.000 0.573 337 G N 2.862 111.566 108.800 -0.160 0.000 2.551 337 G HA2 -0.010 3.950 3.960 0.000 0.000 0.216 337 G HA3 -0.010 3.950 3.960 0.000 0.000 0.216 337 G C 1.297 176.170 174.900 -0.045 0.000 1.137 337 G CA 0.351 45.414 45.100 -0.061 0.000 0.798 337 G HN 0.892 nan 8.290 nan 0.000 0.536 338 E N -0.210 119.967 120.200 -0.040 0.000 2.112 338 E HA -0.051 4.299 4.350 0.000 0.000 0.190 338 E C 2.299 178.877 176.600 -0.037 0.000 0.979 338 E CA 1.202 57.589 56.400 -0.021 0.000 0.814 338 E CB -0.072 29.629 29.700 0.000 0.000 0.762 338 E HN 0.580 nan 8.360 nan 0.000 0.460 339 C N -0.277 118.983 119.300 -0.067 0.000 3.038 339 C HA 0.358 4.818 4.460 0.000 0.000 0.279 339 C C 0.635 175.556 174.990 -0.114 0.000 1.276 339 C CA -0.771 58.204 59.018 -0.072 0.000 1.697 339 C CB -0.947 26.760 27.740 -0.055 0.000 2.032 339 C HN 0.346 nan 8.230 nan 0.000 0.636 340 N N 1.591 120.187 118.700 -0.173 0.000 2.696 340 N HA -0.174 4.566 4.740 0.000 0.000 0.256 340 N C -0.270 175.054 175.510 -0.311 0.000 1.031 340 N CA 1.136 54.070 53.050 -0.193 0.000 0.730 340 N CB -1.172 37.304 38.487 -0.018 0.000 0.894 340 N HN 1.154 nan 8.380 nan 0.000 0.544 341 S N -2.311 113.026 115.700 -0.606 0.000 2.565 341 S HA 0.588 5.058 4.470 0.000 0.000 0.269 341 S C -0.418 173.918 174.600 -0.440 0.000 1.153 341 S CA -0.617 57.354 58.200 -0.383 0.000 0.835 341 S CB 1.290 64.398 63.200 -0.153 0.000 1.122 341 S HN 0.126 nan 8.310 nan 0.000 0.462 342 T N 3.295 117.765 114.554 -0.140 0.000 2.870 342 T HA 0.466 4.817 4.350 0.000 0.000 0.300 342 T C -0.517 174.182 174.700 -0.002 0.000 0.989 342 T CA -0.194 61.884 62.100 -0.037 0.000 1.139 342 T CB 0.223 69.113 68.868 0.036 0.000 0.920 342 T HN 0.542 nan 8.240 nan 0.000 0.537 343 Q N 1.506 121.361 119.800 0.093 0.000 2.456 343 Q HA 0.304 4.644 4.340 0.000 0.000 0.284 343 Q C -1.360 174.763 176.000 0.205 0.000 1.061 343 Q CA -0.857 55.043 55.803 0.162 0.000 0.799 343 Q CB 2.064 30.945 28.738 0.239 0.000 1.445 343 Q HN 0.544 nan 8.270 nan 0.000 0.411 344 D N 1.413 121.883 120.400 0.116 0.000 2.365 344 D HA 0.383 5.023 4.640 0.000 0.000 0.237 344 D C -0.235 176.081 176.300 0.028 0.000 1.190 344 D CA 0.037 54.089 54.000 0.086 0.000 0.867 344 D CB 0.947 41.778 40.800 0.051 0.000 1.050 344 D HN 0.518 nan 8.370 nan 0.000 0.491 345 A N 3.290 126.090 122.820 -0.033 0.000 2.425 345 A HA 0.266 4.586 4.320 0.000 0.000 0.242 345 A C 0.228 177.717 177.584 -0.159 0.000 1.077 345 A CA -0.325 51.545 52.037 -0.278 0.000 0.781 345 A CB 0.370 19.061 19.000 -0.514 0.000 1.020 345 A HN 0.466 nan 8.150 nan 0.000 0.494 346 I N 1.637 122.099 120.570 -0.179 0.000 2.315 346 I HA 0.322 4.492 4.170 0.000 0.000 0.291 346 I C 0.440 176.458 176.117 -0.164 0.000 1.006 346 I CA -0.001 61.218 61.300 -0.136 0.000 1.265 346 I CB 0.780 38.721 38.000 -0.099 0.000 1.387 346 I HN 0.710 nan 8.210 nan 0.000 0.475 347 K N 5.894 126.194 120.400 -0.167 0.000 2.164 347 K HA 0.517 4.838 4.320 0.000 0.000 0.258 347 K C -0.900 175.605 176.600 -0.158 0.000 0.951 347 K CA -0.558 55.618 56.287 -0.184 0.000 0.844 347 K CB 1.864 34.227 32.500 -0.227 0.000 1.099 347 K HN 0.678 nan 8.250 nan 0.000 0.435 348 Q N 4.227 123.942 119.800 -0.142 0.000 2.315 348 Q HA 0.347 4.687 4.340 0.000 0.000 0.273 348 Q C -1.697 174.245 176.000 -0.095 0.000 1.053 348 Q CA -0.729 54.992 55.803 -0.135 0.000 0.817 348 Q CB 1.515 30.174 28.738 -0.131 0.000 1.326 348 Q HN 0.591 nan 8.270 nan 0.000 0.423 349 L N 2.616 123.775 121.223 -0.108 0.000 2.295 349 L HA 0.818 5.158 4.340 0.000 0.000 0.285 349 L C 0.347 177.352 176.870 0.224 0.000 1.035 349 L CA -0.536 54.280 54.840 -0.040 0.000 0.806 349 L CB 1.555 43.436 42.059 -0.296 0.000 1.214 349 L HN 0.780 nan 8.230 nan 0.000 0.426 350 G N 3.119 112.075 108.800 0.260 0.000 2.733 350 G HA2 0.601 4.561 3.960 0.000 0.000 0.288 350 G HA3 0.601 4.561 3.960 0.000 0.000 0.288 350 G C -1.083 173.965 174.900 0.247 0.000 1.373 350 G CA -0.634 44.658 45.100 0.319 0.000 0.895 350 G HN 0.218 nan 8.290 nan 0.000 0.479 351 I N 1.134 121.829 120.570 0.208 0.000 2.352 351 I HA 0.225 4.395 4.170 0.000 0.000 0.290 351 I C 0.968 177.243 176.117 0.263 0.000 1.036 351 I CA -0.309 61.146 61.300 0.259 0.000 1.336 351 I CB 0.942 39.077 38.000 0.225 0.000 1.407 351 I HN 0.792 nan 8.210 nan 0.000 0.497 352 H N 6.993 126.174 119.070 0.184 0.000 2.370 352 H HA 0.228 4.784 4.556 0.000 0.000 0.304 352 H C -0.165 175.225 175.328 0.103 0.000 1.055 352 H CA 1.483 57.605 56.048 0.124 0.000 1.373 352 H CB 0.666 30.494 29.762 0.110 0.000 1.423 352 H HN 0.284 nan 8.280 nan 0.000 0.533 353 K N 0.794 121.239 120.400 0.076 0.000 2.482 353 K HA 0.292 4.612 4.320 0.000 0.000 0.251 353 K C -1.116 175.513 176.600 0.049 0.000 0.936 353 K CA -0.551 55.718 56.287 -0.031 0.000 0.791 353 K CB 2.656 35.106 32.500 -0.084 0.000 1.213 353 K HN 0.142 nan 8.250 nan 0.000 0.428 354 L N 3.901 125.164 121.223 0.066 0.000 2.379 354 L HA 0.456 4.796 4.340 0.000 0.000 0.269 354 L C -1.749 175.151 176.870 0.049 0.000 1.084 354 L CA -1.671 53.254 54.840 0.142 0.000 0.802 354 L CB 1.022 43.222 42.059 0.236 0.000 1.175 354 L HN 0.393 nan 8.230 nan 0.000 0.448 355 P HA 0.250 nan 4.420 nan 0.000 0.281 355 P C -0.206 177.149 177.300 0.091 0.000 1.264 355 P CA -0.577 62.527 63.100 0.006 0.000 0.824 355 P CB 1.519 33.223 31.700 0.007 0.000 1.092 356 S N -0.370 115.273 115.700 -0.096 0.000 2.383 356 S HA 0.012 4.482 4.470 0.000 0.000 0.227 356 S C 0.969 175.570 174.600 0.001 0.000 1.026 356 S CA 0.668 58.772 58.200 -0.160 0.000 0.981 356 S CB -0.170 62.692 63.200 -0.563 0.000 0.818 356 S HN 0.340 nan 8.310 nan 0.000 0.472 357 V N 2.599 122.472 119.914 -0.067 0.000 2.444 357 V HA 0.461 4.581 4.120 0.000 0.000 0.294 357 V C -0.827 175.427 176.094 0.266 0.000 1.022 357 V CA -0.766 61.631 62.300 0.162 0.000 0.850 357 V CB 1.556 33.431 31.823 0.087 0.000 0.992 357 V HN 0.241 nan 8.190 nan 0.000 0.426 358 L N 7.260 128.595 121.223 0.187 0.000 2.272 358 L HA 0.667 5.007 4.340 0.000 0.000 0.289 358 L C -0.429 176.448 176.870 0.012 0.000 1.032 358 L CA 0.182 55.029 54.840 0.012 0.000 0.810 358 L CB 1.541 43.322 42.059 -0.463 0.000 1.205 358 L HN 0.440 nan 8.230 nan 0.000 0.422 359 V N 6.712 126.612 119.914 -0.023 0.000 2.417 359 V HA 0.477 4.598 4.120 0.000 0.000 0.291 359 V C -0.049 175.837 176.094 -0.346 0.000 1.024 359 V CA -0.563 61.547 62.300 -0.317 0.000 0.861 359 V CB 1.447 33.043 31.823 -0.379 0.000 0.985 359 V HN 0.598 nan 8.190 nan 0.000 0.436 360 L N 4.667 125.611 121.223 -0.465 0.000 2.341 360 L HA 0.620 4.960 4.340 0.000 0.000 0.278 360 L C -0.309 176.259 176.870 -0.502 0.000 1.005 360 L CA -0.386 54.198 54.840 -0.428 0.000 0.818 360 L CB 1.965 43.809 42.059 -0.358 0.000 1.259 360 L HN 0.647 nan 8.230 nan 0.000 0.418 361 Q N 3.806 123.314 119.800 -0.487 0.000 2.322 361 Q HA 0.524 4.864 4.340 0.000 0.000 0.265 361 Q C -1.534 174.218 176.000 -0.414 0.000 0.985 361 Q CA -0.685 54.770 55.803 -0.580 0.000 0.849 361 Q CB 1.823 30.107 28.738 -0.756 0.000 1.274 361 Q HN 0.612 nan 8.270 nan 0.000 0.449 362 L N 4.168 125.183 121.223 -0.347 0.000 2.276 362 L HA 0.356 4.696 4.340 0.000 0.000 0.286 362 L C 0.124 176.846 176.870 -0.246 0.000 1.061 362 L CA -0.399 54.300 54.840 -0.235 0.000 0.807 362 L CB 0.887 42.840 42.059 -0.175 0.000 1.177 362 L HN 0.525 nan 8.230 nan 0.000 0.429 363 K N 4.697 124.916 120.400 -0.302 0.000 2.083 363 K HA 0.135 4.455 4.320 0.000 0.000 0.246 363 K C 0.132 176.184 176.600 -0.913 0.000 1.160 363 K CA -0.030 55.915 56.287 -0.569 0.000 1.060 363 K CB 0.036 32.469 32.500 -0.112 0.000 1.417 363 K HN 0.422 nan 8.250 nan 0.000 0.329 364 R N 3.068 122.823 120.500 -1.242 0.000 4.609 364 R HA 0.124 4.464 4.340 0.000 0.000 0.235 364 R C -0.865 175.041 176.300 -0.656 0.000 1.836 364 R CA -0.022 55.645 56.100 -0.722 0.000 1.564 364 R CB -0.471 29.567 30.300 -0.437 0.000 1.382 364 R HN 0.293 nan 8.270 nan 0.000 0.776 365 F N -1.497 118.441 119.950 -0.019 0.000 2.703 365 F HA 0.385 4.912 4.527 0.000 0.000 0.308 365 F C -0.760 175.044 175.800 0.007 0.000 1.126 365 F CA -1.919 56.070 58.000 -0.019 0.000 0.959 365 F CB 1.041 40.026 39.000 -0.025 0.000 1.297 365 F HN 0.003 nan 8.300 nan 0.000 0.441 366 E N 0.107 120.453 120.200 0.244 0.000 2.408 366 E HA 0.380 4.730 4.350 0.000 0.000 0.275 366 E C -1.985 174.710 176.600 0.159 0.000 0.935 366 E CA -0.997 55.510 56.400 0.178 0.000 0.775 366 E CB 2.977 32.736 29.700 0.098 0.000 1.277 366 E HN 0.836 nan 8.360 nan 0.000 0.455 367 H N 2.363 121.462 119.070 0.049 0.000 2.467 367 H HA 0.409 4.965 4.556 0.000 0.000 0.326 367 H C -0.850 174.488 175.328 0.017 0.000 1.094 367 H CA -0.585 55.476 56.048 0.021 0.000 1.253 367 H CB 1.030 30.796 29.762 0.006 0.000 1.439 367 H HN 0.437 nan 8.280 nan 0.000 0.479 368 L N 4.507 125.455 121.223 -0.459 0.000 2.365 368 L HA 0.102 4.442 4.340 0.000 0.000 0.267 368 L C 1.374 178.059 176.870 -0.308 0.000 1.033 368 L CA -0.816 53.866 54.840 -0.264 0.000 0.802 368 L CB 1.078 43.030 42.059 -0.177 0.000 1.267 368 L HN 0.489 nan 8.230 nan 0.000 0.457 369 L N 1.804 122.951 121.223 -0.127 0.000 2.201 369 L HA -0.147 4.193 4.340 0.000 0.000 0.212 369 L C 1.856 178.686 176.870 -0.067 0.000 1.105 369 L CA 1.534 56.337 54.840 -0.062 0.000 0.775 369 L CB -0.659 41.386 42.059 -0.023 0.000 0.913 369 L HN 0.845 nan 8.230 nan 0.000 0.440 370 N N -0.707 117.936 118.700 -0.095 0.000 2.515 370 N HA 0.118 4.858 4.740 0.000 0.000 0.191 370 N C 1.279 176.747 175.510 -0.070 0.000 1.182 370 N CA 0.761 53.773 53.050 -0.064 0.000 0.879 370 N CB -0.218 38.236 38.487 -0.054 0.000 0.984 370 N HN 0.270 nan 8.380 nan 0.000 0.453 371 G N -0.864 107.856 108.800 -0.134 0.000 2.179 371 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 371 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 371 G C 0.162 175.008 174.900 -0.090 0.000 0.977 371 G CA 0.497 45.565 45.100 -0.052 0.000 0.641 371 G HN 0.875 nan 8.290 nan 0.000 0.533 372 S N -0.134 115.449 115.700 -0.195 0.000 2.672 372 S HA 0.745 5.215 4.470 0.000 0.000 0.276 372 S C 0.005 174.493 174.600 -0.186 0.000 1.207 372 S CA -0.528 57.598 58.200 -0.122 0.000 1.002 372 S CB 1.804 64.955 63.200 -0.082 0.000 0.998 372 S HN 0.324 nan 8.310 nan 0.000 0.542 373 N N 0.535 119.207 118.700 -0.047 0.000 2.404 373 N HA 0.504 5.244 4.740 0.000 0.000 0.297 373 N C -0.923 174.591 175.510 0.006 0.000 1.163 373 N CA -0.641 52.411 53.050 0.003 0.000 0.864 373 N CB 1.752 40.281 38.487 0.071 0.000 1.247 373 N HN 0.718 nan 8.380 nan 0.000 0.510 374 R N 0.412 120.933 120.500 0.036 0.000 2.686 374 R HA 0.269 4.609 4.340 0.000 0.000 0.283 374 R C -0.703 175.634 176.300 0.062 0.000 0.978 374 R CA -0.724 55.395 56.100 0.032 0.000 0.897 374 R CB 1.964 32.271 30.300 0.012 0.000 1.192 374 R HN 0.478 nan 8.270 nan 0.000 0.457 375 K N 3.888 124.311 120.400 0.038 0.000 2.326 375 K HA 0.189 4.509 4.320 0.000 0.000 0.275 375 K C -0.863 175.735 176.600 -0.003 0.000 1.018 375 K CA -0.211 56.087 56.287 0.017 0.000 0.962 375 K CB 0.606 33.101 32.500 -0.008 0.000 0.953 375 K HN 0.490 nan 8.250 nan 0.000 0.475 376 L N 4.608 125.805 121.223 -0.043 0.000 2.262 376 L HA 0.175 4.515 4.340 0.000 0.000 0.288 376 L C 0.258 177.100 176.870 -0.046 0.000 1.035 376 L CA -0.387 54.425 54.840 -0.047 0.000 0.820 376 L CB 1.282 43.295 42.059 -0.077 0.000 1.204 376 L HN 0.735 nan 8.230 nan 0.000 0.424 377 D N 0.770 121.165 120.400 -0.008 0.000 2.340 377 D HA 0.011 4.651 4.640 0.000 0.000 0.217 377 D C -0.219 176.107 176.300 0.043 0.000 1.081 377 D CA 0.013 54.024 54.000 0.018 0.000 0.842 377 D CB 0.414 41.233 40.800 0.031 0.000 0.934 377 D HN 0.528 nan 8.370 nan 0.000 0.511 378 D N 1.088 121.504 120.400 0.025 0.000 2.586 378 D HA -0.141 4.499 4.640 0.000 0.000 0.234 378 D C 0.355 176.704 176.300 0.081 0.000 1.132 378 D CA 0.134 54.162 54.000 0.047 0.000 0.860 378 D CB 0.174 40.977 40.800 0.005 0.000 1.159 378 D HN 0.023 nan 8.370 nan 0.000 0.490 379 F N 2.995 122.948 119.950 0.004 0.000 2.538 379 F HA 0.132 4.659 4.527 0.000 0.000 0.371 379 F C -0.172 175.641 175.800 0.022 0.000 1.087 379 F CA -0.287 57.723 58.000 0.016 0.000 1.250 379 F CB 0.289 39.289 39.000 0.000 0.000 1.110 379 F HN 0.157 nan 8.300 nan 0.000 0.570 380 I N 6.424 126.476 120.570 -0.863 0.000 2.411 380 I HA 0.147 4.317 4.170 0.000 0.000 0.284 380 I C -0.086 175.461 176.117 -0.950 0.000 1.012 380 I CA -0.727 60.169 61.300 -0.672 0.000 1.119 380 I CB 1.139 38.961 38.000 -0.297 0.000 1.261 380 I HN 0.551 nan 8.210 nan 0.000 0.448 381 E N 7.888 127.625 120.200 -0.773 0.000 2.376 381 E HA 0.160 4.510 4.350 0.000 0.000 0.266 381 E C -1.582 174.892 176.600 -0.210 0.000 1.009 381 E CA 0.031 56.146 56.400 -0.475 0.000 0.902 381 E CB 0.660 30.301 29.700 -0.099 0.000 0.972 381 E HN 0.359 nan 8.360 nan 0.000 0.439 382 F N 3.159 123.016 119.950 -0.155 0.000 2.565 382 F HA 0.677 5.205 4.527 0.000 0.000 0.313 382 F C -2.609 173.191 175.800 0.000 0.000 1.091 382 F CA -2.702 55.240 58.000 -0.097 0.000 0.915 382 F CB 1.436 40.383 39.000 -0.088 0.000 1.208 382 F HN 0.131 nan 8.300 nan 0.000 0.453 383 P HA 0.220 nan 4.420 nan 0.000 0.287 383 P C 0.445 177.901 177.300 0.260 0.000 1.270 383 P CA -0.419 62.771 63.100 0.150 0.000 0.844 383 P CB 1.836 33.634 31.700 0.164 0.000 1.068 384 T N -1.698 112.962 114.554 0.177 0.000 2.915 384 T HA -0.068 4.282 4.350 0.000 0.000 0.269 384 T C 0.211 174.815 174.700 -0.160 0.000 1.071 384 T CA 1.248 63.389 62.100 0.069 0.000 1.132 384 T CB -0.729 68.188 68.868 0.081 0.000 0.878 384 T HN 0.385 nan 8.240 nan 0.000 0.479 385 Y N 0.096 120.582 120.300 0.310 0.000 2.406 385 Y HA 0.659 5.209 4.550 0.000 0.000 0.340 385 Y C -0.776 175.278 175.900 0.257 0.000 0.975 385 Y CA -1.844 56.438 58.100 0.304 0.000 1.056 385 Y CB 1.883 40.473 38.460 0.216 0.000 1.210 385 Y HN 0.040 nan 8.280 nan 0.000 0.448 386 L N 4.407 125.824 121.223 0.325 0.000 2.325 386 L HA 0.558 4.899 4.340 0.000 0.000 0.281 386 L C -1.093 175.926 176.870 0.249 0.000 1.004 386 L CA -0.533 54.358 54.840 0.084 0.000 0.823 386 L CB 1.169 42.900 42.059 -0.547 0.000 1.236 386 L HN 0.626 nan 8.230 nan 0.000 0.415 387 N N 5.342 124.262 118.700 0.367 0.000 2.425 387 N HA 0.255 4.995 4.740 0.000 0.000 0.268 387 N C 0.075 175.785 175.510 0.334 0.000 0.991 387 N CA -0.364 52.868 53.050 0.302 0.000 0.931 387 N CB 1.191 39.805 38.487 0.212 0.000 1.130 387 N HN 0.633 nan 8.380 nan 0.000 0.493 388 M N 3.131 122.904 119.600 0.289 0.000 2.431 388 M HA 0.014 4.494 4.480 0.000 0.000 0.237 388 M C 1.515 177.909 176.300 0.156 0.000 1.130 388 M CA 0.201 55.690 55.300 0.314 0.000 1.002 388 M CB -0.445 32.333 32.600 0.297 0.000 1.524 388 M HN 0.597 nan 8.290 nan 0.000 0.482 389 K N -0.129 120.300 120.400 0.048 0.000 2.147 389 K HA -0.124 4.197 4.320 0.000 0.000 0.205 389 K C 1.078 177.566 176.600 -0.188 0.000 1.049 389 K CA 1.427 57.689 56.287 -0.042 0.000 0.936 389 K CB -0.299 32.181 32.500 -0.034 0.000 0.722 389 K HN 0.135 nan 8.250 nan 0.000 0.446 390 N N -0.058 118.390 118.700 -0.421 0.000 2.550 390 N HA -0.069 4.672 4.740 0.000 0.000 0.186 390 N C 0.291 175.267 175.510 -0.890 0.000 1.110 390 N CA 0.792 53.458 53.050 -0.641 0.000 0.912 390 N CB 0.015 38.033 38.487 -0.783 0.000 0.968 390 N HN 0.412 nan 8.380 nan 0.000 0.448 391 Y N -1.064 119.121 120.300 -0.192 0.000 2.444 391 Y HA 0.308 4.858 4.550 0.000 0.000 0.249 391 Y C 0.697 176.408 175.900 -0.316 0.000 1.134 391 Y CA -1.111 56.700 58.100 -0.482 0.000 1.261 391 Y CB -0.247 38.047 38.460 -0.276 0.000 1.143 391 Y HN -0.141 nan 8.280 nan 0.000 0.523 392 C N 0.987 120.247 119.300 -0.066 0.000 2.499 392 C HA 0.165 4.625 4.460 0.000 0.000 0.386 392 C C 1.955 176.980 174.990 0.058 0.000 1.293 392 C CA 0.057 59.094 59.018 0.032 0.000 1.884 392 C CB 0.450 28.215 27.740 0.040 0.000 2.509 392 C HN 0.493 nan 8.230 nan 0.000 0.566 393 S N 1.479 117.252 115.700 0.121 0.000 2.383 393 S HA -0.073 4.397 4.470 0.000 0.000 0.227 393 S C 0.884 175.551 174.600 0.112 0.000 1.026 393 S CA 1.088 59.380 58.200 0.153 0.000 0.981 393 S CB -0.050 63.260 63.200 0.183 0.000 0.818 393 S HN 0.896 nan 8.310 nan 0.000 0.472 394 T N 3.039 117.649 114.554 0.093 0.000 2.771 394 T HA 0.384 4.735 4.350 0.000 0.000 0.281 394 T C -0.355 174.371 174.700 0.044 0.000 0.982 394 T CA -0.561 61.582 62.100 0.071 0.000 0.978 394 T CB 1.418 70.329 68.868 0.073 0.000 0.930 394 T HN 0.116 nan 8.240 nan 0.000 0.447 395 K N 2.389 122.811 120.400 0.036 0.000 2.098 395 K HA 0.420 4.741 4.320 0.000 0.000 0.261 395 K C 0.178 176.789 176.600 0.017 0.000 0.987 395 K CA -0.819 55.481 56.287 0.022 0.000 0.916 395 K CB 1.438 33.949 32.500 0.019 0.000 1.039 395 K HN 0.601 nan 8.250 nan 0.000 0.455 396 E N 1.326 121.531 120.200 0.010 0.000 2.280 396 E HA 0.179 4.529 4.350 0.000 0.000 0.264 396 E C -0.707 175.897 176.600 0.007 0.000 1.064 396 E CA -1.041 55.364 56.400 0.008 0.000 0.900 396 E CB 0.776 30.478 29.700 0.004 0.000 1.123 396 E HN 0.081 nan 8.360 nan 0.000 0.418 397 K N 1.205 121.609 120.400 0.007 0.000 2.414 397 K HA 0.154 4.474 4.320 0.000 0.000 0.272 397 K C -1.041 175.561 176.600 0.003 0.000 0.993 397 K CA 0.460 56.751 56.287 0.006 0.000 0.964 397 K CB 0.318 32.822 32.500 0.006 0.000 0.925 397 K HN 0.441 nan 8.250 nan 0.000 0.487 398 D N 0.162 120.563 120.400 0.002 0.000 2.937 398 D HA 0.361 5.001 4.640 0.000 0.000 0.215 398 D C -0.942 175.358 176.300 -0.001 0.000 1.274 398 D CA -0.393 53.607 54.000 -0.001 0.000 0.869 398 D CB 0.667 41.465 40.800 -0.003 0.000 1.675 398 D HN 0.414 nan 8.370 nan 0.000 0.538 403 N N 1.520 120.222 118.700 0.003 0.000 2.247 403 N HA -0.016 4.724 4.740 0.000 0.000 0.189 403 N C 1.090 176.605 175.510 0.008 0.000 1.009 403 N CA 1.892 54.946 53.050 0.006 0.000 0.872 403 N CB -0.170 38.321 38.487 0.006 0.000 0.980 403 N HN 0.439 nan 8.380 nan 0.000 0.436 404 G N -0.547 108.255 108.800 0.005 0.000 2.384 404 G HA2 0.066 4.026 3.960 0.000 0.000 0.668 404 G HA3 0.066 4.026 3.960 0.000 0.000 0.668 404 G C -1.597 173.303 174.900 0.000 0.000 1.280 404 G CA -0.391 44.711 45.100 0.004 0.000 0.992 404 G HN 0.534 nan 8.290 nan 0.000 0.512 405 K N -1.625 118.775 120.400 -0.001 0.000 2.527 405 K HA 0.739 5.059 4.320 0.000 0.000 0.260 405 K C -0.976 175.621 176.600 -0.006 0.000 0.937 405 K CA -1.097 55.186 56.287 -0.007 0.000 0.826 405 K CB 2.279 34.772 32.500 -0.012 0.000 1.359 405 K HN 0.758 nan 8.250 nan 0.000 0.434 406 V N 3.110 123.017 119.914 -0.012 0.000 2.546 406 V HA 0.334 4.454 4.120 0.000 0.000 0.284 406 V C -1.769 174.318 176.094 -0.012 0.000 1.050 406 V CA -1.498 60.796 62.300 -0.010 0.000 0.981 406 V CB 0.849 32.663 31.823 -0.015 0.000 0.990 406 V HN 0.824 nan 8.190 nan 0.000 0.474 407 P HA 0.148 nan 4.420 nan 0.000 0.274 407 P C -0.618 176.680 177.300 -0.002 0.000 1.246 407 P CA -0.543 62.553 63.100 -0.006 0.000 0.795 407 P CB 0.600 32.297 31.700 -0.005 0.000 1.006 408 D N 0.912 121.311 120.400 -0.001 0.000 2.493 408 D HA 0.095 4.736 4.640 0.000 0.000 0.240 408 D C 0.161 176.471 176.300 0.016 0.000 1.142 408 D CA 0.975 54.982 54.000 0.011 0.000 0.872 408 D CB 0.146 40.950 40.800 0.008 0.000 1.173 408 D HN 0.257 nan 8.370 nan 0.000 0.467 409 I N 3.812 124.408 120.570 0.042 0.000 2.517 409 I HA 0.275 4.445 4.170 0.000 0.000 0.280 409 I C -0.272 175.894 176.117 0.083 0.000 1.061 409 I CA -0.423 60.897 61.300 0.033 0.000 1.091 409 I CB 0.993 39.028 38.000 0.058 0.000 1.205 409 I HN 0.055 nan 8.210 nan 0.000 0.459 410 I N 5.593 126.182 120.570 0.031 0.000 2.404 410 I HA 0.399 4.569 4.170 0.000 0.000 0.293 410 I C -0.790 175.385 176.117 0.097 0.000 0.992 410 I CA -0.610 60.773 61.300 0.140 0.000 1.149 410 I CB 1.431 39.511 38.000 0.132 0.000 1.315 410 I HN 0.343 nan 8.210 nan 0.000 0.446 411 Y N 3.560 123.982 120.300 0.202 0.000 2.457 411 Y HA 0.398 4.948 4.550 0.000 0.000 0.333 411 Y C 0.235 176.378 175.900 0.404 0.000 1.119 411 Y CA -0.580 57.678 58.100 0.264 0.000 1.143 411 Y CB 1.479 40.054 38.460 0.193 0.000 1.230 411 Y HN 0.478 nan 8.280 nan 0.000 0.469 412 E N 2.229 122.740 120.200 0.518 0.000 2.151 412 E HA 0.328 4.678 4.350 0.000 0.000 0.275 412 E C -1.582 175.127 176.600 0.182 0.000 0.936 412 E CA -1.043 55.483 56.400 0.209 0.000 0.777 412 E CB 1.100 30.912 29.700 0.185 0.000 1.108 412 E HN 0.538 nan 8.360 nan 0.000 0.401 413 L N 6.555 127.760 121.223 -0.029 0.000 2.410 413 L HA 0.176 4.516 4.340 0.000 0.000 0.273 413 L C 0.327 177.154 176.870 -0.071 0.000 1.144 413 L CA 0.698 55.362 54.840 -0.294 0.000 0.863 413 L CB 0.627 42.580 42.059 -0.176 0.000 1.140 413 L HN 0.754 nan 8.230 nan 0.000 0.463 414 I N 1.262 121.801 120.570 -0.052 0.000 4.439 414 I HA 0.616 4.786 4.170 0.000 0.000 0.331 414 I C 0.515 176.662 176.117 0.051 0.000 1.345 414 I CA 0.013 61.270 61.300 -0.072 0.000 1.193 414 I CB 0.519 38.509 38.000 -0.017 0.000 1.221 414 I HN 0.611 nan 8.210 nan 0.000 0.429 415 G N 2.166 111.098 108.800 0.220 0.000 2.759 415 G HA2 0.641 4.602 3.960 0.000 0.000 0.297 415 G HA3 0.641 4.602 3.960 0.000 0.000 0.297 415 G C -1.604 173.508 174.900 0.353 0.000 1.434 415 G CA -0.324 44.965 45.100 0.316 0.000 0.980 415 G HN 0.013 nan 8.290 nan 0.000 0.531 416 I N 1.350 122.140 120.570 0.367 0.000 2.619 416 I HA 0.402 4.572 4.170 0.000 0.000 0.292 416 I C -0.612 175.708 176.117 0.339 0.000 1.100 416 I CA -0.911 60.515 61.300 0.210 0.000 1.043 416 I CB 1.974 39.994 38.000 0.034 0.000 1.239 416 I HN 0.211 nan 8.210 nan 0.000 0.420 417 V N 4.855 124.929 119.914 0.266 0.000 2.417 417 V HA 0.515 4.635 4.120 0.000 0.000 0.291 417 V C 0.225 176.547 176.094 0.381 0.000 1.024 417 V CA -0.426 62.071 62.300 0.328 0.000 0.861 417 V CB 1.858 33.851 31.823 0.284 0.000 0.985 417 V HN 0.909 nan 8.190 nan 0.000 0.436 418 S N 3.505 119.476 115.700 0.452 0.000 2.568 418 S HA 0.623 5.093 4.470 0.000 0.000 0.302 418 S C -0.863 173.975 174.600 0.396 0.000 1.082 418 S CA -0.727 57.717 58.200 0.408 0.000 1.009 418 S CB 1.917 65.332 63.200 0.358 0.000 1.069 418 S HN 0.824 nan 8.310 nan 0.000 0.500 419 H N 1.366 120.507 119.070 0.119 0.000 2.489 419 H HA 0.494 5.050 4.556 0.000 0.000 0.343 419 H C -1.181 174.093 175.328 -0.090 0.000 1.086 419 H CA -0.509 55.434 56.048 -0.175 0.000 1.198 419 H CB 1.508 31.012 29.762 -0.429 0.000 1.490 419 H HN 0.812 nan 8.280 nan 0.000 0.504 420 K N 3.861 123.968 120.400 -0.490 0.000 2.323 420 K HA 0.521 4.841 4.320 0.000 0.000 0.259 420 K C -0.623 175.696 176.600 -0.468 0.000 0.947 420 K CA -0.086 56.033 56.287 -0.280 0.000 0.819 420 K CB 1.264 33.711 32.500 -0.087 0.000 1.109 420 K HN 0.957 nan 8.250 nan 0.000 0.429 421 G N 1.377 110.071 108.800 -0.178 0.000 2.288 421 G HA2 -0.036 3.924 3.960 0.000 0.000 0.227 421 G HA3 -0.036 3.924 3.960 0.000 0.000 0.227 421 G C -0.685 174.286 174.900 0.118 0.000 1.339 421 G CA -0.175 44.893 45.100 -0.054 0.000 1.057 421 G HN 0.714 nan 8.290 nan 0.000 0.470 422 T N -2.332 112.305 114.554 0.138 0.000 2.841 422 T HA 0.660 5.010 4.350 0.000 0.000 0.276 422 T C 1.883 176.631 174.700 0.080 0.000 1.003 422 T CA 1.104 63.260 62.100 0.093 0.000 0.995 422 T CB 1.023 69.916 68.868 0.042 0.000 1.260 422 T HN 1.835 nan 8.240 nan 0.000 0.581 423 V N -0.410 119.516 119.914 0.020 0.000 2.407 423 V HA -0.075 4.045 4.120 0.000 0.000 0.248 423 V C 1.605 177.689 176.094 -0.016 0.000 1.055 423 V CA 1.880 64.170 62.300 -0.017 0.000 1.049 423 V CB -1.467 30.363 31.823 0.012 0.000 0.662 423 V HN 0.855 nan 8.190 nan 0.000 0.455 424 N N -0.276 118.430 118.700 0.010 0.000 2.236 424 N HA 0.240 4.980 4.740 0.000 0.000 0.196 424 N C 0.209 175.734 175.510 0.025 0.000 1.114 424 N CA 0.087 53.142 53.050 0.008 0.000 0.859 424 N CB 0.491 38.980 38.487 0.003 0.000 0.982 424 N HN 0.648 nan 8.380 nan 0.000 0.493 425 E N -0.547 119.685 120.200 0.054 0.000 2.381 425 E HA 0.489 4.839 4.350 0.000 0.000 0.286 425 E C -1.090 175.547 176.600 0.062 0.000 0.960 425 E CA -0.606 55.824 56.400 0.051 0.000 0.793 425 E CB 1.678 31.389 29.700 0.020 0.000 1.225 425 E HN 0.185 nan 8.360 nan 0.000 0.420 426 G N 1.856 110.665 108.800 0.013 0.000 2.393 426 G HA2 0.239 4.199 3.960 0.000 0.000 0.264 426 G HA3 0.239 4.199 3.960 0.000 0.000 0.264 426 G C -1.931 172.875 174.900 -0.156 0.000 1.221 426 G CA -0.667 44.323 45.100 -0.183 0.000 0.912 426 G HN 0.493 nan 8.290 nan 0.000 0.483 427 H N -1.274 117.487 119.070 -0.515 0.000 2.865 427 H HA 0.705 5.261 4.556 0.000 0.000 0.362 427 H C -1.853 173.295 175.328 -0.300 0.000 1.114 427 H CA -0.626 55.264 56.048 -0.265 0.000 1.208 427 H CB 1.462 31.136 29.762 -0.147 0.000 1.727 427 H HN 0.451 nan 8.280 nan 0.000 0.534 428 Y N 4.094 124.098 120.300 -0.494 0.000 2.387 428 Y HA 0.535 5.086 4.550 0.000 0.000 0.336 428 Y C -0.116 175.567 175.900 -0.360 0.000 1.067 428 Y CA -0.563 57.390 58.100 -0.246 0.000 1.114 428 Y CB 1.263 39.719 38.460 -0.007 0.000 1.208 428 Y HN 0.466 nan 8.280 nan 0.000 0.458 429 I N 1.739 122.363 120.570 0.090 0.000 2.828 429 I HA 0.761 4.931 4.170 0.000 0.000 0.302 429 I C -0.802 175.325 176.117 0.016 0.000 1.101 429 I CA -1.137 60.156 61.300 -0.010 0.000 1.031 429 I CB 2.216 40.178 38.000 -0.063 0.000 1.231 429 I HN 0.656 nan 8.210 nan 0.000 0.427 430 A N 4.257 127.027 122.820 -0.084 0.000 2.355 430 A HA 0.900 5.220 4.320 0.000 0.000 0.324 430 A C -1.463 176.066 177.584 -0.093 0.000 1.117 430 A CA -0.332 51.728 52.037 0.039 0.000 0.785 430 A CB 0.847 19.886 19.000 0.064 0.000 1.254 430 A HN 0.500 nan 8.150 nan 0.000 0.453 431 F N 0.427 120.587 119.950 0.349 0.000 2.518 431 F HA 0.544 5.071 4.527 0.000 0.000 0.323 431 F C -0.107 176.044 175.800 0.585 0.000 1.129 431 F CA -0.527 57.753 58.000 0.467 0.000 0.920 431 F CB 2.143 41.316 39.000 0.289 0.000 1.160 431 F HN 0.541 nan 8.300 nan 0.000 0.440 432 C N 2.355 122.137 119.300 0.803 0.000 2.563 432 C HA 0.564 5.024 4.460 0.000 0.000 0.314 432 C C -0.326 174.718 174.990 0.091 0.000 1.199 432 C CA -1.324 57.944 59.018 0.417 0.000 1.564 432 C CB 1.826 29.678 27.740 0.186 0.000 2.173 432 C HN 0.796 nan 8.230 nan 0.000 0.485 433 K N 2.632 122.712 120.400 -0.535 0.000 2.185 433 K HA 0.791 5.111 4.320 0.000 0.000 0.269 433 K C -0.583 175.811 176.600 -0.343 0.000 0.987 433 K CA -0.304 55.425 56.287 -0.930 0.000 0.865 433 K CB 0.799 32.300 32.500 -1.665 0.000 1.090 433 K HN 0.793 nan 8.250 nan 0.000 0.450 434 I N -0.891 119.576 120.570 -0.172 0.000 3.237 434 I HA 0.437 4.607 4.170 0.000 0.000 0.308 434 I C 0.054 176.153 176.117 -0.030 0.000 1.093 434 I CA -1.015 60.269 61.300 -0.026 0.000 1.001 434 I CB 1.702 39.755 38.000 0.089 0.000 1.245 434 I HN 0.442 nan 8.210 nan 0.000 0.485 435 S N 1.175 116.885 115.700 0.016 0.000 2.563 435 S HA 0.362 4.832 4.470 0.000 0.000 0.294 435 S C 1.018 175.630 174.600 0.021 0.000 1.279 435 S CA 1.061 59.269 58.200 0.013 0.000 1.069 435 S CB -0.489 62.727 63.200 0.026 0.000 0.828 435 S HN 1.670 nan 8.310 nan 0.000 0.497 436 G N 3.067 111.874 108.800 0.011 0.000 2.234 436 G HA2 -0.052 3.908 3.960 0.000 0.000 0.235 436 G HA3 -0.052 3.908 3.960 0.000 0.000 0.235 436 G C 1.187 176.092 174.900 0.009 0.000 0.997 436 G CA 0.480 45.592 45.100 0.019 0.000 0.623 436 G HN 2.219 nan 8.290 nan 0.000 0.514 437 G N -1.253 107.527 108.800 -0.033 0.000 2.176 437 G HA2 -0.155 3.805 3.960 0.000 0.000 0.232 437 G HA3 -0.155 3.805 3.960 0.000 0.000 0.232 437 G C 0.138 174.982 174.900 -0.095 0.000 0.986 437 G CA 0.826 45.889 45.100 -0.062 0.000 0.643 437 G HN 1.062 nan 8.290 nan 0.000 0.522 438 Q N -0.589 119.153 119.800 -0.097 0.000 2.288 438 Q HA 0.476 4.817 4.340 0.000 0.000 0.254 438 Q C -0.321 175.502 176.000 -0.294 0.000 0.932 438 Q CA -0.064 55.646 55.803 -0.156 0.000 0.902 438 Q CB 0.910 29.540 28.738 -0.179 0.000 1.203 438 Q HN 0.432 nan 8.270 nan 0.000 0.415 439 W N 2.172 123.274 121.300 -0.331 0.000 2.496 439 W HA 0.472 5.132 4.660 0.000 0.000 0.327 439 W C -0.545 175.622 176.519 -0.586 0.000 1.086 439 W CA -0.305 56.907 57.345 -0.221 0.000 1.222 439 W CB 0.908 30.332 29.460 -0.060 0.000 1.304 439 W HN 0.422 nan 8.180 nan 0.000 0.547 440 F N 1.781 121.888 119.950 0.262 0.000 2.563 440 F HA 0.396 4.923 4.527 0.000 0.000 0.316 440 F C 0.078 175.833 175.800 -0.074 0.000 1.076 440 F CA -1.443 56.522 58.000 -0.057 0.000 0.921 440 F CB 1.783 40.560 39.000 -0.372 0.000 1.209 440 F HN 0.050 nan 8.300 nan 0.000 0.462 441 K N 2.701 123.029 120.400 -0.119 0.000 2.213 441 K HA 0.533 4.853 4.320 0.000 0.000 0.270 441 K C -1.824 174.484 176.600 -0.486 0.000 1.002 441 K CA -0.378 55.738 56.287 -0.285 0.000 0.868 441 K CB 0.634 33.051 32.500 -0.137 0.000 1.093 441 K HN 0.537 nan 8.250 nan 0.000 0.454 442 F N 3.672 123.498 119.950 -0.205 0.000 2.325 442 F HA 0.246 4.773 4.527 0.000 0.000 0.369 442 F C 0.273 175.994 175.800 -0.132 0.000 1.095 442 F CA -0.931 56.999 58.000 -0.117 0.000 1.082 442 F CB 1.004 39.956 39.000 -0.081 0.000 1.289 442 F HN 0.440 nan 8.300 nan 0.000 0.462 443 N N 4.107 122.825 118.700 0.029 0.000 2.800 443 N HA 0.191 4.931 4.740 0.000 0.000 0.240 443 N C 0.007 175.574 175.510 0.095 0.000 1.096 443 N CA -0.033 53.060 53.050 0.072 0.000 0.877 443 N CB 0.065 38.592 38.487 0.067 0.000 1.138 443 N HN 0.586 nan 8.380 nan 0.000 0.509 444 D N 0.078 120.531 120.400 0.088 0.000 3.899 444 D HA -0.316 4.325 4.640 0.000 0.000 0.146 444 D C 1.091 177.411 176.300 0.033 0.000 0.820 444 D CA 2.487 56.524 54.000 0.061 0.000 1.056 444 D CB -1.173 39.695 40.800 0.114 0.000 0.474 444 D HN 0.545 nan 8.370 nan 0.000 0.457 445 S N -0.641 115.079 115.700 0.034 0.000 2.481 445 S HA -0.018 4.452 4.470 0.000 0.000 0.231 445 S C 1.110 175.715 174.600 0.008 0.000 0.996 445 S CA 0.532 58.742 58.200 0.017 0.000 0.942 445 S CB 0.067 63.279 63.200 0.019 0.000 0.768 445 S HN 0.346 nan 8.310 nan 0.000 0.520 446 M N 2.937 122.542 119.600 0.008 0.000 2.080 446 M HA 0.418 4.898 4.480 0.000 0.000 0.350 446 M C -1.123 175.142 176.300 -0.058 0.000 1.173 446 M CA -0.376 54.914 55.300 -0.017 0.000 1.052 446 M CB 1.121 33.714 32.600 -0.012 0.000 1.577 446 M HN -0.040 nan 8.290 nan 0.000 0.455 447 V N 3.725 123.584 119.914 -0.092 0.000 2.370 447 V HA 0.585 4.705 4.120 0.000 0.000 0.279 447 V C 0.205 176.218 176.094 -0.135 0.000 1.029 447 V CA -0.455 61.711 62.300 -0.223 0.000 0.870 447 V CB 1.408 33.084 31.823 -0.245 0.000 0.984 447 V HN 0.974 nan 8.190 nan 0.000 0.451 448 S N 2.872 118.494 115.700 -0.130 0.000 2.599 448 S HA 0.650 5.120 4.470 0.000 0.000 0.287 448 S C -0.458 174.171 174.600 0.049 0.000 1.105 448 S CA -0.763 57.431 58.200 -0.009 0.000 0.899 448 S CB 1.901 65.088 63.200 -0.020 0.000 1.100 448 S HN 0.484 nan 8.310 nan 0.000 0.482 449 S N 1.193 116.914 115.700 0.035 0.000 2.548 449 S HA 0.544 5.014 4.470 0.000 0.000 0.277 449 S C -0.252 174.297 174.600 -0.085 0.000 1.315 449 S CA -0.576 57.546 58.200 -0.131 0.000 1.050 449 S CB -0.034 63.113 63.200 -0.088 0.000 0.918 449 S HN 0.696 nan 8.310 nan 0.000 0.497 450 I N 1.939 122.446 120.570 -0.105 0.000 2.802 450 I HA 0.400 4.570 4.170 0.000 0.000 0.298 450 I C -0.122 175.979 176.117 -0.027 0.000 1.176 450 I CA -0.619 60.672 61.300 -0.016 0.000 1.025 450 I CB 2.009 40.062 38.000 0.088 0.000 1.243 450 I HN 0.721 nan 8.210 nan 0.000 0.424 451 S N 4.667 120.344 115.700 -0.039 0.000 2.592 451 S HA 0.128 4.599 4.470 0.000 0.000 0.271 451 S C 0.813 175.355 174.600 -0.098 0.000 1.326 451 S CA -0.110 58.070 58.200 -0.035 0.000 1.024 451 S CB 1.624 64.799 63.200 -0.041 0.000 0.921 451 S HN 0.862 nan 8.310 nan 0.000 0.527 452 Q N 0.934 120.705 119.800 -0.048 0.000 2.112 452 Q HA -0.270 4.070 4.340 0.000 0.000 0.206 452 Q C 2.042 177.902 176.000 -0.233 0.000 0.987 452 Q CA 2.190 57.877 55.803 -0.192 0.000 0.858 452 Q CB -0.324 28.450 28.738 0.060 0.000 0.905 452 Q HN 0.979 nan 8.270 nan 0.000 0.420 453 E N -0.532 119.588 120.200 -0.133 0.000 2.118 453 E HA -0.239 4.111 4.350 0.000 0.000 0.195 453 E C 1.595 178.085 176.600 -0.183 0.000 0.992 453 E CA 1.390 57.708 56.400 -0.138 0.000 0.804 453 E CB 0.088 29.735 29.700 -0.089 0.000 0.741 453 E HN 0.389 nan 8.360 nan 0.000 0.458 454 E N 0.185 120.276 120.200 -0.182 0.000 2.112 454 E HA -0.082 4.268 4.350 0.000 0.000 0.190 454 E C 2.330 178.758 176.600 -0.287 0.000 0.979 454 E CA 0.696 56.983 56.400 -0.189 0.000 0.814 454 E CB -0.155 29.472 29.700 -0.123 0.000 0.762 454 E HN 0.204 nan 8.360 nan 0.000 0.460 455 V N 1.839 121.503 119.914 -0.416 0.000 2.332 455 V HA -0.236 3.884 4.120 0.000 0.000 0.248 455 V C 2.435 178.254 176.094 -0.458 0.000 1.055 455 V CA 1.397 63.301 62.300 -0.660 0.000 1.038 455 V CB -0.514 30.658 31.823 -1.084 0.000 0.651 455 V HN 0.221 nan 8.190 nan 0.000 0.450 456 L N -0.653 120.327 121.223 -0.405 0.000 2.456 456 L HA -0.118 4.222 4.340 0.000 0.000 0.224 456 L C 2.148 178.859 176.870 -0.264 0.000 1.148 456 L CA 1.200 55.783 54.840 -0.427 0.000 0.825 456 L CB -0.473 41.348 42.059 -0.397 0.000 0.937 456 L HN 0.318 nan 8.230 nan 0.000 0.450 457 K N -0.654 119.625 120.400 -0.203 0.000 2.404 457 K HA 0.063 4.383 4.320 0.000 0.000 0.194 457 K C 0.345 176.936 176.600 -0.016 0.000 1.023 457 K CA -0.115 56.035 56.287 -0.228 0.000 1.094 457 K CB 0.310 32.637 32.500 -0.288 0.000 0.841 457 K HN 0.170 nan 8.250 nan 0.000 0.523 458 E N 1.688 121.931 120.200 0.071 0.000 2.404 458 E HA -0.048 4.302 4.350 0.000 0.000 0.261 458 E C -0.300 176.508 176.600 0.347 0.000 1.074 458 E CA 0.139 56.597 56.400 0.098 0.000 0.917 458 E CB 0.727 30.327 29.700 -0.166 0.000 0.965 458 E HN 0.122 nan 8.360 nan 0.000 0.433 459 Q N 1.336 121.289 119.800 0.255 0.000 2.381 459 Q HA 0.270 4.610 4.340 0.000 0.000 0.243 459 Q C -0.967 175.117 176.000 0.140 0.000 1.154 459 Q CA -0.424 55.519 55.803 0.233 0.000 0.899 459 Q CB 0.292 29.134 28.738 0.175 0.000 1.396 459 Q HN 0.462 nan 8.270 nan 0.000 0.485 460 A N 3.982 126.829 122.820 0.044 0.000 2.409 460 A HA 0.081 4.401 4.320 0.000 0.000 0.262 460 A C -0.559 177.026 177.584 0.001 0.000 1.113 460 A CA -0.343 51.616 52.037 -0.130 0.000 0.790 460 A CB 0.281 18.919 19.000 -0.602 0.000 1.046 460 A HN 0.936 nan 8.150 nan 0.000 0.496 461 Y N 2.757 123.011 120.300 -0.077 0.000 2.472 461 Y HA 0.419 4.969 4.550 0.000 0.000 0.288 461 Y C 0.087 175.900 175.900 -0.145 0.000 1.154 461 Y CA 0.479 58.541 58.100 -0.063 0.000 1.238 461 Y CB 0.140 38.664 38.460 0.107 0.000 1.287 461 Y HN 0.467 nan 8.280 nan 0.000 0.524 462 L N 1.963 123.051 121.223 -0.225 0.000 2.346 462 L HA 0.500 4.840 4.340 0.000 0.000 0.274 462 L C -1.577 175.043 176.870 -0.417 0.000 1.007 462 L CA -1.026 53.536 54.840 -0.464 0.000 0.818 462 L CB 2.038 43.817 42.059 -0.466 0.000 1.284 462 L HN -0.070 nan 8.230 nan 0.000 0.424 463 L N 2.536 123.405 121.223 -0.590 0.000 2.386 463 L HA 0.554 4.894 4.340 0.000 0.000 0.271 463 L C -1.029 175.465 176.870 -0.625 0.000 0.993 463 L CA -0.007 54.547 54.840 -0.475 0.000 0.819 463 L CB 1.821 43.667 42.059 -0.353 0.000 1.294 463 L HN 0.237 nan 8.230 nan 0.000 0.414 464 F N 2.141 121.924 119.950 -0.278 0.000 2.449 464 F HA 0.571 5.098 4.527 0.000 0.000 0.342 464 F C -0.720 174.966 175.800 -0.191 0.000 1.127 464 F CA -0.503 57.400 58.000 -0.162 0.000 0.975 464 F CB 1.338 40.264 39.000 -0.124 0.000 1.146 464 F HN 0.227 nan 8.300 nan 0.000 0.444 465 Y N 1.063 121.450 120.300 0.144 0.000 2.350 465 Y HA 0.449 4.999 4.550 0.000 0.000 0.338 465 Y C 0.243 176.350 175.900 0.344 0.000 0.961 465 Y CA -0.802 57.400 58.100 0.169 0.000 1.100 465 Y CB 2.408 40.852 38.460 -0.027 0.000 1.179 465 Y HN 0.457 nan 8.280 nan 0.000 0.454 466 T N 4.344 119.217 114.554 0.531 0.000 2.859 466 T HA 0.429 4.779 4.350 0.000 0.000 0.281 466 T C -0.562 174.382 174.700 0.406 0.000 1.005 466 T CA -0.587 61.805 62.100 0.487 0.000 1.025 466 T CB 0.389 69.476 68.868 0.364 0.000 0.977 466 T HN 0.482 nan 8.240 nan 0.000 0.458 467 I N 4.131 124.797 120.570 0.161 0.000 2.710 467 I HA 0.340 4.510 4.170 0.000 0.000 0.286 467 I C 1.032 177.119 176.117 -0.051 0.000 1.181 467 I CA 0.258 61.379 61.300 -0.298 0.000 1.430 467 I CB 0.932 38.713 38.000 -0.365 0.000 1.367 467 I HN 0.738 nan 8.210 nan 0.000 0.577 468 R N 4.460 124.918 120.500 -0.071 0.000 2.428 468 R HA 0.328 4.668 4.340 0.000 0.000 0.193 468 R C -0.397 175.899 176.300 -0.008 0.000 0.852 468 R CA 0.411 56.535 56.100 0.039 0.000 1.055 468 R CB 0.109 30.518 30.300 0.183 0.000 1.343 468 R HN 0.719 nan 8.270 nan 0.000 0.655 469 Q N 0.329 120.106 119.800 -0.039 0.000 2.284 469 Q HA 0.524 4.864 4.340 0.000 0.000 0.269 469 Q C -1.840 174.126 176.000 -0.057 0.000 1.026 469 Q CA -0.810 54.968 55.803 -0.041 0.000 0.831 469 Q CB 2.560 31.281 28.738 -0.028 0.000 1.322 469 Q HN 0.023 nan 8.270 nan 0.000 0.419 470 V N 4.053 123.935 119.914 -0.052 0.000 2.409 470 V HA 0.425 4.545 4.120 0.000 0.000 0.290 470 V C -0.428 175.649 176.094 -0.029 0.000 1.017 470 V CA -0.891 61.381 62.300 -0.046 0.000 0.841 470 V CB 1.495 33.284 31.823 -0.056 0.000 1.003 470 V HN 0.758 nan 8.190 nan 0.000 0.426 471 N N 0.000 118.689 118.700 -0.018 0.000 1.763 471 N HA 0.000 4.740 4.740 0.000 0.000 0.220 471 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 471 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 471 N HN 0.000 nan 8.380 nan 0.000 0.667