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 1e9i_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKIVKIIGRE IIDSRGNPTV EAEVHLEGGF VGMAAAPSGA STGSREALEL DATA SEQUENCE RDGDKSRFLG KGVTKAVAAV NGPIAQALIG KDAKDQAGID KIMIDLDGTE DATA SEQUENCE NKSKFGANAI LAVSLANAKA AAAAKGMPLY EHIAELNGTP GKYSMPVPMM DATA SEQUENCE NIINGGEHAD NNVDIQEFMI QPVGAKTVKE AIRMGSEVFH HLAKVLKAKG DATA SEQUENCE MNTAVGDEGG YAPNLGSNAE ALAVIAEAVK AAGYELGKDI TLAMDCAASE DATA SEQUENCE FYKDGKYVLA GEGNKAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIKGQ A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.026 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 2 K N 1.441 121.864 120.400 0.039 0.000 2.368 2 K HA 0.640 4.960 4.320 -0.000 0.000 0.282 2 K C -0.065 176.560 176.600 0.041 0.000 1.035 2 K CA -0.052 56.255 56.287 0.032 0.000 0.973 2 K CB -0.271 32.245 32.500 0.028 0.000 0.957 2 K HN 0.509 nan 8.250 nan 0.000 0.474 3 I N 3.035 123.624 120.570 0.032 0.000 2.517 3 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 3 I C 1.578 177.718 176.117 0.038 0.000 1.106 3 I CA -0.126 61.197 61.300 0.038 0.000 1.402 3 I CB 1.125 39.139 38.000 0.023 0.000 1.399 3 I HN 0.628 nan 8.210 nan 0.000 0.535 4 V N 2.484 122.429 119.914 0.053 0.000 3.621 4 V HA 0.331 4.451 4.120 -0.000 0.000 0.263 4 V C 0.489 176.599 176.094 0.027 0.000 1.272 4 V CA 0.391 62.711 62.300 0.033 0.000 1.080 4 V CB -0.158 31.682 31.823 0.028 0.000 0.816 4 V HN 0.810 nan 8.190 nan 0.000 0.451 5 K N 0.066 120.503 120.400 0.063 0.000 2.598 5 K HA 0.609 4.928 4.320 -0.000 0.000 0.271 5 K C -2.258 174.411 176.600 0.114 0.000 0.947 5 K CA -0.703 55.618 56.287 0.057 0.000 0.854 5 K CB 2.731 35.227 32.500 -0.008 0.000 1.401 5 K HN 0.217 nan 8.250 nan 0.000 0.415 6 I N 5.265 125.878 120.570 0.073 0.000 2.529 6 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 6 I C -0.681 175.461 176.117 0.040 0.000 1.088 6 I CA -0.639 60.696 61.300 0.058 0.000 1.062 6 I CB 1.600 39.603 38.000 0.006 0.000 1.218 6 I HN 0.458 nan 8.210 nan 0.000 0.442 7 I N 4.628 125.238 120.570 0.066 0.000 2.525 7 I HA 0.684 4.854 4.170 -0.000 0.000 0.301 7 I C 0.511 176.633 176.117 0.009 0.000 0.992 7 I CA -0.579 60.744 61.300 0.038 0.000 1.162 7 I CB 2.054 40.094 38.000 0.066 0.000 1.332 7 I HN 0.582 nan 8.210 nan 0.000 0.458 8 G N 4.399 113.196 108.800 -0.004 0.000 2.643 8 G HA2 0.734 4.694 3.960 -0.000 0.000 0.305 8 G HA3 0.734 4.694 3.960 -0.000 0.000 0.305 8 G C -1.150 173.745 174.900 -0.008 0.000 1.387 8 G CA -0.670 44.421 45.100 -0.016 0.000 0.982 8 G HN 0.748 nan 8.290 nan 0.000 0.501 9 R N 0.587 121.083 120.500 -0.007 0.000 2.836 9 R HA 0.673 5.013 4.340 -0.000 0.000 0.269 9 R C -1.124 175.172 176.300 -0.007 0.000 1.010 9 R CA -1.014 55.086 56.100 0.000 0.000 0.930 9 R CB 2.255 32.559 30.300 0.007 0.000 1.218 9 R HN 0.423 nan 8.270 nan 0.000 0.473 10 E N 3.228 123.429 120.200 0.002 0.000 2.046 10 E HA 0.262 4.612 4.350 -0.000 0.000 0.279 10 E C -0.383 176.204 176.600 -0.022 0.000 0.989 10 E CA -0.701 55.691 56.400 -0.015 0.000 0.798 10 E CB 0.645 30.351 29.700 0.010 0.000 1.086 10 E HN 0.530 nan 8.360 nan 0.000 0.399 11 I N 0.687 121.228 120.570 -0.048 0.000 2.947 11 I HA 0.516 4.686 4.170 -0.000 0.000 0.314 11 I C -0.602 175.458 176.117 -0.096 0.000 1.028 11 I CA -1.384 59.889 61.300 -0.044 0.000 1.077 11 I CB 1.204 39.187 38.000 -0.028 0.000 1.274 11 I HN 0.252 nan 8.210 nan 0.000 0.485 12 I N 2.612 123.137 120.570 -0.075 0.000 2.428 12 I HA 0.267 4.437 4.170 -0.000 0.000 0.296 12 I C -0.030 176.045 176.117 -0.070 0.000 0.985 12 I CA 0.048 61.286 61.300 -0.104 0.000 1.260 12 I CB 1.078 39.048 38.000 -0.051 0.000 1.389 12 I HN 0.714 nan 8.210 nan 0.000 0.484 13 D N 2.474 122.825 120.400 -0.082 0.000 2.478 13 D HA 0.154 4.794 4.640 -0.000 0.000 0.274 13 D C 1.118 177.393 176.300 -0.041 0.000 1.234 13 D CA -0.272 53.694 54.000 -0.056 0.000 1.069 13 D CB 0.122 40.884 40.800 -0.063 0.000 1.113 13 D HN 0.461 nan 8.370 nan 0.000 0.571 14 S N -1.383 114.294 115.700 -0.038 0.000 2.442 14 S HA -0.190 4.280 4.470 -0.000 0.000 0.236 14 S C 1.733 176.316 174.600 -0.028 0.000 1.007 14 S CA 0.835 59.017 58.200 -0.031 0.000 0.965 14 S CB -0.392 62.784 63.200 -0.039 0.000 0.773 14 S HN 0.539 nan 8.310 nan 0.000 0.504 15 R N 0.610 121.088 120.500 -0.037 0.000 2.312 15 R HA 0.302 4.642 4.340 -0.000 0.000 0.205 15 R C 1.391 177.685 176.300 -0.011 0.000 0.904 15 R CA 0.682 56.766 56.100 -0.026 0.000 1.052 15 R CB -0.081 30.197 30.300 -0.038 0.000 1.014 15 R HN 0.562 nan 8.270 nan 0.000 0.503 16 G N -0.211 108.578 108.800 -0.018 0.000 2.179 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 16 G C -0.503 174.371 174.900 -0.044 0.000 0.990 16 G CA -0.144 44.954 45.100 -0.002 0.000 0.646 16 G HN 0.430 nan 8.290 nan 0.000 0.517 17 N N 1.600 120.246 118.700 -0.089 0.000 2.473 17 N HA 0.508 5.247 4.740 -0.000 0.000 0.291 17 N C -2.817 172.529 175.510 -0.273 0.000 1.083 17 N CA -1.737 51.211 53.050 -0.170 0.000 0.951 17 N CB 1.601 40.029 38.487 -0.098 0.000 1.164 17 N HN 0.019 nan 8.380 nan 0.000 0.480 18 P HA 0.046 nan 4.420 nan 0.000 0.269 18 P C -0.574 176.592 177.300 -0.223 0.000 1.209 18 P CA 0.237 63.064 63.100 -0.456 0.000 0.776 18 P CB 0.926 32.222 31.700 -0.672 0.000 0.876 19 T N 0.974 115.434 114.554 -0.156 0.000 2.816 19 T HA 0.420 4.770 4.350 -0.000 0.000 0.299 19 T C -1.329 173.331 174.700 -0.067 0.000 1.230 19 T CA -0.564 61.481 62.100 -0.090 0.000 1.007 19 T CB 0.840 69.668 68.868 -0.068 0.000 1.289 19 T HN -0.063 nan 8.240 nan 0.000 0.508 20 V N 2.852 122.738 119.914 -0.046 0.000 2.383 20 V HA 0.516 4.636 4.120 -0.000 0.000 0.275 20 V C 0.148 176.218 176.094 -0.040 0.000 1.036 20 V CA -0.477 61.800 62.300 -0.039 0.000 0.889 20 V CB 1.074 32.879 31.823 -0.031 0.000 0.985 20 V HN 0.825 nan 8.190 nan 0.000 0.459 21 E N 3.922 124.100 120.200 -0.036 0.000 2.183 21 E HA 0.760 5.110 4.350 -0.000 0.000 0.271 21 E C -0.766 175.813 176.600 -0.035 0.000 0.919 21 E CA -0.666 55.712 56.400 -0.036 0.000 0.781 21 E CB 1.870 31.554 29.700 -0.027 0.000 1.140 21 E HN 0.809 nan 8.360 nan 0.000 0.402 22 A N 4.209 127.003 122.820 -0.044 0.000 2.386 22 A HA 0.494 4.813 4.320 -0.000 0.000 0.311 22 A C -0.963 176.592 177.584 -0.048 0.000 1.068 22 A CA -0.694 51.318 52.037 -0.042 0.000 0.743 22 A CB 1.465 20.432 19.000 -0.054 0.000 1.258 22 A HN 0.735 nan 8.150 nan 0.000 0.429 23 E N 0.880 121.059 120.200 -0.034 0.000 2.165 23 E HA 0.497 4.847 4.350 -0.000 0.000 0.266 23 E C -1.443 175.108 176.600 -0.082 0.000 0.889 23 E CA -0.577 55.778 56.400 -0.075 0.000 0.756 23 E CB 2.208 31.911 29.700 0.004 0.000 1.131 23 E HN 0.338 nan 8.360 nan 0.000 0.411 24 V N 4.939 124.748 119.914 -0.175 0.000 2.326 24 V HA 0.174 4.294 4.120 -0.000 0.000 0.281 24 V C -0.438 175.542 176.094 -0.191 0.000 1.015 24 V CA -0.697 61.538 62.300 -0.109 0.000 0.823 24 V CB 0.811 32.592 31.823 -0.070 0.000 1.009 24 V HN 0.647 nan 8.190 nan 0.000 0.436 25 H N 5.199 124.271 119.070 0.003 0.000 2.517 25 H HA 0.511 5.067 4.556 -0.000 0.000 0.317 25 H C -0.794 174.551 175.328 0.027 0.000 1.080 25 H CA -0.582 55.475 56.048 0.015 0.000 1.301 25 H CB 2.225 31.987 29.762 -0.001 0.000 1.425 25 H HN 0.307 nan 8.280 nan 0.000 0.471 26 L N 1.510 122.825 121.223 0.154 0.000 2.331 26 L HA 0.271 4.611 4.340 -0.000 0.000 0.268 26 L C 0.962 177.916 176.870 0.141 0.000 1.015 26 L CA -0.787 54.138 54.840 0.141 0.000 0.807 26 L CB 0.478 42.636 42.059 0.165 0.000 1.293 26 L HN 0.761 nan 8.230 nan 0.000 0.451 27 E N -0.280 119.991 120.200 0.118 0.000 2.376 27 E HA 0.439 4.789 4.350 -0.000 0.000 0.266 27 E C 0.967 177.619 176.600 0.086 0.000 1.009 27 E CA 0.225 56.670 56.400 0.076 0.000 0.902 27 E CB -0.157 29.581 29.700 0.062 0.000 0.972 27 E HN 1.122 nan 8.360 nan 0.000 0.439 28 G N 0.543 109.307 108.800 -0.060 0.000 2.184 28 G HA2 0.224 4.184 3.960 -0.000 0.000 0.206 28 G HA3 0.224 4.184 3.960 -0.000 0.000 0.206 28 G C 1.496 176.056 174.900 -0.566 0.000 0.995 28 G CA 0.989 45.925 45.100 -0.273 0.000 0.651 28 G HN 2.274 nan 8.290 nan 0.000 0.511 29 G N -1.027 107.591 108.800 -0.303 0.000 2.241 29 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 29 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 29 G C 0.473 175.262 174.900 -0.185 0.000 0.998 29 G CA 0.384 45.339 45.100 -0.242 0.000 0.621 29 G HN 1.303 nan 8.290 nan 0.000 0.519 30 F N 0.607 120.562 119.950 0.009 0.000 2.608 30 F HA 0.492 5.019 4.527 -0.000 0.000 0.380 30 F C 0.864 176.641 175.800 -0.039 0.000 1.083 30 F CA 0.385 58.372 58.000 -0.022 0.000 1.266 30 F CB 1.020 39.995 39.000 -0.043 0.000 1.076 30 F HN 0.178 nan 8.300 nan 0.000 0.574 31 V N 2.145 122.113 119.914 0.091 0.000 3.007 31 V HA 0.949 5.069 4.120 -0.000 0.000 0.311 31 V C -0.558 175.473 176.094 -0.105 0.000 1.120 31 V CA -0.417 61.816 62.300 -0.111 0.000 0.980 31 V CB 2.221 33.909 31.823 -0.225 0.000 1.033 31 V HN 0.903 nan 8.190 nan 0.000 0.429 32 G N 4.984 113.682 108.800 -0.170 0.000 2.732 32 G HA2 0.631 4.591 3.960 -0.000 0.000 0.295 32 G HA3 0.631 4.591 3.960 -0.000 0.000 0.295 32 G C -1.402 173.421 174.900 -0.128 0.000 1.456 32 G CA -0.549 44.483 45.100 -0.114 0.000 1.050 32 G HN 0.833 nan 8.290 nan 0.000 0.525 33 M N 1.953 121.497 119.600 -0.092 0.000 2.465 33 M HA 0.783 5.263 4.480 -0.000 0.000 0.316 33 M C -0.683 175.581 176.300 -0.060 0.000 1.121 33 M CA -0.659 54.594 55.300 -0.078 0.000 0.934 33 M CB 2.227 34.790 32.600 -0.062 0.000 1.692 33 M HN 0.782 nan 8.290 nan 0.000 0.444 34 A N 2.502 125.284 122.820 -0.063 0.000 2.594 34 A HA 0.940 5.260 4.320 -0.000 0.000 0.295 34 A C -1.910 175.635 177.584 -0.065 0.000 1.071 34 A CA -0.558 51.439 52.037 -0.066 0.000 0.685 34 A CB 1.534 20.475 19.000 -0.098 0.000 1.285 34 A HN 0.968 nan 8.150 nan 0.000 0.405 35 A N 0.194 122.980 122.820 -0.056 0.000 2.413 35 A HA 0.908 5.228 4.320 -0.000 0.000 0.307 35 A C 0.036 177.592 177.584 -0.047 0.000 1.087 35 A CA -0.038 51.972 52.037 -0.046 0.000 0.750 35 A CB 1.340 20.325 19.000 -0.025 0.000 1.296 35 A HN 2.450 nan 8.150 nan 0.000 0.423 36 A N 2.744 125.541 122.820 -0.040 0.000 2.309 36 A HA 0.757 5.076 4.320 -0.000 0.000 0.298 36 A C -2.393 175.209 177.584 0.029 0.000 1.165 36 A CA -1.527 50.501 52.037 -0.015 0.000 0.821 36 A CB 0.006 18.993 19.000 -0.022 0.000 1.102 36 A HN 0.605 nan 8.150 nan 0.000 0.500 37 P HA 0.348 nan 4.420 nan 0.000 0.278 37 P C -0.478 176.844 177.300 0.036 0.000 1.258 37 P CA -0.315 62.827 63.100 0.070 0.000 0.811 37 P CB 1.654 33.431 31.700 0.129 0.000 1.063 38 S N -0.199 115.497 115.700 -0.007 0.000 2.538 38 S HA 0.697 5.167 4.470 -0.000 0.000 0.288 38 S C -0.328 174.248 174.600 -0.039 0.000 1.108 38 S CA -0.613 57.578 58.200 -0.015 0.000 0.971 38 S CB 0.688 63.872 63.200 -0.027 0.000 1.041 38 S HN 0.633 nan 8.310 nan 0.000 0.483 39 G N 1.524 110.313 108.800 -0.019 0.000 2.471 39 G HA2 0.672 4.632 3.960 -0.000 0.000 0.332 39 G HA3 0.672 4.632 3.960 -0.000 0.000 0.332 39 G C 0.570 175.474 174.900 0.006 0.000 1.176 39 G CA -0.186 44.901 45.100 -0.021 0.000 0.949 39 G HN 0.970 nan 8.290 nan 0.000 0.488 40 A N 0.210 123.050 122.820 0.034 0.000 1.919 40 A HA 0.270 4.590 4.320 -0.000 0.000 0.211 40 A C 1.938 179.567 177.584 0.075 0.000 1.310 40 A CA 1.301 53.375 52.037 0.063 0.000 0.651 40 A CB -0.570 18.492 19.000 0.103 0.000 0.996 40 A HN 1.317 nan 8.150 nan 0.000 0.479 41 S N 1.479 117.243 115.700 0.107 0.000 4.085 41 S HA 0.269 4.739 4.470 -0.000 0.000 0.189 41 S C -0.009 174.621 174.600 0.050 0.000 1.392 41 S CA -0.099 58.142 58.200 0.068 0.000 0.972 41 S CB -1.142 62.088 63.200 0.051 0.000 1.482 41 S HN 0.282 nan 8.310 nan 0.000 0.446 42 T N 2.735 117.315 114.554 0.044 0.000 2.930 42 T HA 0.434 4.784 4.350 -0.000 0.000 0.306 42 T C 1.008 175.727 174.700 0.033 0.000 1.045 42 T CA 0.124 62.247 62.100 0.038 0.000 1.134 42 T CB 0.690 69.580 68.868 0.035 0.000 0.961 42 T HN 0.683 nan 8.240 nan 0.000 0.545 43 G N 1.240 110.060 108.800 0.034 0.000 2.483 43 G HA2 0.298 4.258 3.960 -0.000 0.000 0.248 43 G HA3 0.298 4.258 3.960 -0.000 0.000 0.248 43 G C 1.225 176.149 174.900 0.041 0.000 1.248 43 G CA -0.226 44.895 45.100 0.035 0.000 0.838 43 G HN 0.781 nan 8.290 nan 0.000 0.566 44 S N 1.703 117.429 115.700 0.043 0.000 2.368 44 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 44 S C 1.773 176.401 174.600 0.045 0.000 1.030 44 S CA 0.787 59.013 58.200 0.043 0.000 0.999 44 S CB -0.133 63.095 63.200 0.047 0.000 0.844 44 S HN 0.603 nan 8.310 nan 0.000 0.459 45 R N 1.605 122.139 120.500 0.057 0.000 2.363 45 R HA 0.334 4.674 4.340 -0.000 0.000 0.236 45 R C 0.260 176.596 176.300 0.059 0.000 0.966 45 R CA 0.010 56.146 56.100 0.059 0.000 1.100 45 R CB -0.094 30.254 30.300 0.080 0.000 1.125 45 R HN 0.597 nan 8.270 nan 0.000 0.514 46 E N 1.247 121.478 120.200 0.053 0.000 2.283 46 E HA 0.291 4.640 4.350 -0.000 0.000 0.278 46 E C -0.503 176.124 176.600 0.046 0.000 1.027 46 E CA -0.513 55.919 56.400 0.053 0.000 0.843 46 E CB 0.974 30.704 29.700 0.050 0.000 1.062 46 E HN 0.221 nan 8.360 nan 0.000 0.401 47 A N 5.688 128.538 122.820 0.049 0.000 2.553 47 A HA -0.039 4.280 4.320 -0.000 0.000 0.258 47 A C 0.353 177.961 177.584 0.040 0.000 1.069 47 A CA -0.086 51.977 52.037 0.043 0.000 0.767 47 A CB -0.091 18.939 19.000 0.049 0.000 0.997 47 A HN 0.647 nan 8.150 nan 0.000 0.512 48 L N 2.751 123.994 121.223 0.032 0.000 2.578 48 L HA 0.004 4.343 4.340 -0.000 0.000 0.279 48 L C 0.814 177.705 176.870 0.034 0.000 1.227 48 L CA 0.914 55.773 54.840 0.030 0.000 0.900 48 L CB 0.207 42.280 42.059 0.023 0.000 1.144 48 L HN 0.890 nan 8.230 nan 0.000 0.496 49 E N 5.701 125.920 120.200 0.032 0.000 2.044 49 E HA 0.117 4.467 4.350 -0.000 0.000 0.282 49 E C -0.720 175.896 176.600 0.028 0.000 1.031 49 E CA -0.948 55.471 56.400 0.030 0.000 0.824 49 E CB 0.887 30.602 29.700 0.026 0.000 1.076 49 E HN 0.542 nan 8.360 nan 0.000 0.395 50 L N 5.543 126.786 121.223 0.033 0.000 2.534 50 L HA 0.098 4.438 4.340 -0.000 0.000 0.271 50 L C -0.312 176.574 176.870 0.028 0.000 1.178 50 L CA 0.661 55.522 54.840 0.035 0.000 0.907 50 L CB 0.024 42.113 42.059 0.050 0.000 1.164 50 L HN 0.558 nan 8.230 nan 0.000 0.482 51 R N 3.182 123.698 120.500 0.027 0.000 2.856 51 R HA 0.311 4.651 4.340 -0.000 0.000 0.258 51 R C 0.263 176.584 176.300 0.034 0.000 1.066 51 R CA -0.789 55.326 56.100 0.025 0.000 1.045 51 R CB 0.975 31.290 30.300 0.024 0.000 1.178 51 R HN 0.570 nan 8.270 nan 0.000 0.499 52 D N -0.139 120.286 120.400 0.042 0.000 2.146 52 D HA 0.067 4.707 4.640 -0.000 0.000 0.209 52 D C 1.161 177.488 176.300 0.045 0.000 0.973 52 D CA 1.900 55.929 54.000 0.049 0.000 0.860 52 D CB 0.169 41.009 40.800 0.066 0.000 1.015 52 D HN 0.823 nan 8.370 nan 0.000 0.465 53 G N 0.773 109.603 108.800 0.050 0.000 2.232 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.226 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.226 53 G C 0.151 175.077 174.900 0.043 0.000 0.996 53 G CA 0.297 45.423 45.100 0.042 0.000 0.626 53 G HN 0.404 nan 8.290 nan 0.000 0.509 54 D N 1.700 122.130 120.400 0.049 0.000 2.385 54 D HA 0.505 5.145 4.640 -0.000 0.000 0.260 54 D C 1.568 177.896 176.300 0.046 0.000 1.326 54 D CA 1.173 55.199 54.000 0.043 0.000 1.023 54 D CB 0.313 41.139 40.800 0.044 0.000 1.083 54 D HN 0.687 nan 8.370 nan 0.000 0.517 55 K N 2.040 122.461 120.400 0.035 0.000 2.585 55 K HA -0.091 4.229 4.320 -0.000 0.000 0.194 55 K C 1.743 178.354 176.600 0.017 0.000 1.037 55 K CA 1.207 57.514 56.287 0.032 0.000 0.964 55 K CB -0.840 31.675 32.500 0.026 0.000 0.787 55 K HN 0.560 nan 8.250 nan 0.000 0.488 56 S N 0.021 115.727 115.700 0.009 0.000 2.527 56 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 56 S C 0.798 175.371 174.600 -0.046 0.000 0.985 56 S CA 0.131 58.322 58.200 -0.014 0.000 0.921 56 S CB -0.260 62.932 63.200 -0.013 0.000 0.772 56 S HN 0.761 nan 8.310 nan 0.000 0.529 57 R N -1.230 119.250 120.500 -0.034 0.000 2.564 57 R HA 0.497 4.837 4.340 -0.000 0.000 0.284 57 R C -1.243 175.064 176.300 0.011 0.000 1.031 57 R CA -0.822 55.202 56.100 -0.128 0.000 0.904 57 R CB -0.034 30.186 30.300 -0.133 0.000 1.199 57 R HN 0.025 nan 8.270 nan 0.000 0.443 58 F N 2.122 122.078 119.950 0.010 0.000 3.093 58 F HA -0.230 4.297 4.527 -0.000 0.000 0.287 58 F C 0.152 175.959 175.800 0.011 0.000 0.882 58 F CA 0.769 58.775 58.000 0.011 0.000 1.063 58 F CB -1.609 37.398 39.000 0.010 0.000 1.097 58 F HN 0.730 nan 8.300 nan 0.000 0.604 59 L N -0.816 120.485 121.223 0.130 0.000 3.839 59 L HA -0.169 4.171 4.340 -0.000 0.000 0.416 59 L C 1.370 178.295 176.870 0.092 0.000 1.195 59 L CA 1.412 56.305 54.840 0.089 0.000 0.946 59 L CB -1.778 40.330 42.059 0.082 0.000 1.891 59 L HN 1.150 nan 8.230 nan 0.000 0.963 60 G N -1.417 107.447 108.800 0.108 0.000 2.147 60 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 60 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 60 G C 0.781 175.737 174.900 0.093 0.000 1.005 60 G CA 0.457 45.611 45.100 0.090 0.000 0.713 60 G HN 0.497 nan 8.290 nan 0.000 0.515 61 K N 0.108 120.586 120.400 0.129 0.000 2.414 61 K HA 0.335 4.655 4.320 -0.000 0.000 0.204 61 K C 1.653 178.272 176.600 0.031 0.000 1.026 61 K CA 0.119 56.446 56.287 0.067 0.000 1.108 61 K CB 0.715 33.239 32.500 0.040 0.000 0.855 61 K HN 0.421 nan 8.250 nan 0.000 0.517 62 G N 0.756 109.629 108.800 0.122 0.000 2.630 62 G HA2 0.120 4.080 3.960 -0.000 0.000 0.236 62 G HA3 0.120 4.080 3.960 -0.000 0.000 0.236 62 G C 0.620 175.537 174.900 0.028 0.000 1.248 62 G CA -0.280 44.883 45.100 0.104 0.000 0.844 62 G HN 0.113 nan 8.290 nan 0.000 0.588 63 V N -1.107 118.808 119.914 0.001 0.000 3.070 63 V HA 0.190 4.310 4.120 -0.000 0.000 0.345 63 V C 1.891 177.995 176.094 0.017 0.000 1.403 63 V CA 0.609 62.909 62.300 -0.001 0.000 1.155 63 V CB -0.585 31.219 31.823 -0.032 0.000 1.140 63 V HN 0.891 nan 8.190 nan 0.000 0.505 64 T N -0.871 113.707 114.554 0.040 0.000 2.699 64 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 64 T C 1.695 176.414 174.700 0.032 0.000 1.036 64 T CA 2.130 64.255 62.100 0.040 0.000 1.147 64 T CB -0.482 68.418 68.868 0.055 0.000 0.862 64 T HN 0.567 nan 8.240 nan 0.000 0.446 65 K N 1.587 122.010 120.400 0.038 0.000 1.991 65 K HA 0.049 4.369 4.320 -0.000 0.000 0.212 65 K C 2.923 179.548 176.600 0.042 0.000 1.049 65 K CA 1.407 57.720 56.287 0.043 0.000 0.932 65 K CB -0.695 31.835 32.500 0.051 0.000 0.717 65 K HN 0.458 nan 8.250 nan 0.000 0.441 66 A N 1.117 123.961 122.820 0.039 0.000 1.908 66 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 66 A C 2.425 180.009 177.584 0.000 0.000 1.181 66 A CA 1.685 53.743 52.037 0.035 0.000 0.627 66 A CB -0.829 18.188 19.000 0.027 0.000 0.818 66 A HN 0.099 nan 8.150 nan 0.000 0.445 67 V N -0.147 119.765 119.914 -0.003 0.000 2.255 67 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 67 V C 3.088 179.165 176.094 -0.029 0.000 1.051 67 V CA 2.118 64.409 62.300 -0.016 0.000 1.018 67 V CB -1.351 30.470 31.823 -0.004 0.000 0.641 67 V HN 0.642 nan 8.190 nan 0.000 0.445 68 A N 0.006 122.818 122.820 -0.014 0.000 1.917 68 A HA -0.208 4.111 4.320 -0.000 0.000 0.219 68 A C 2.433 179.980 177.584 -0.061 0.000 1.182 68 A CA 2.369 54.393 52.037 -0.021 0.000 0.633 68 A CB -0.913 18.089 19.000 0.004 0.000 0.819 68 A HN 0.638 nan 8.150 nan 0.000 0.448 69 A N -0.762 122.017 122.820 -0.068 0.000 1.978 69 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 69 A C 2.193 179.576 177.584 -0.335 0.000 1.170 69 A CA 1.969 53.886 52.037 -0.200 0.000 0.636 69 A CB -0.768 18.173 19.000 -0.098 0.000 0.810 69 A HN 0.453 nan 8.150 nan 0.000 0.448 70 V N 0.435 120.231 119.914 -0.195 0.000 2.488 70 V HA -0.145 3.974 4.120 -0.000 0.000 0.246 70 V C 2.067 178.083 176.094 -0.130 0.000 1.046 70 V CA 1.713 63.910 62.300 -0.172 0.000 1.053 70 V CB -0.765 30.997 31.823 -0.101 0.000 0.679 70 V HN 0.540 nan 8.190 nan 0.000 0.458 71 N N 0.437 119.080 118.700 -0.094 0.000 2.331 71 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 71 N C 1.438 176.906 175.510 -0.069 0.000 1.019 71 N CA 1.421 54.433 53.050 -0.063 0.000 0.881 71 N CB 0.202 38.666 38.487 -0.038 0.000 0.972 71 N HN 0.554 nan 8.380 nan 0.000 0.435 72 G N 1.591 110.334 108.800 -0.095 0.000 2.529 72 G HA2 0.059 4.019 3.960 -0.000 0.000 0.220 72 G HA3 0.059 4.019 3.960 -0.000 0.000 0.220 72 G C -1.298 173.538 174.900 -0.107 0.000 1.976 72 G CA 0.062 45.114 45.100 -0.079 0.000 0.789 72 G HN 0.088 nan 8.290 nan 0.000 0.695 73 P HA -0.138 nan 4.420 nan 0.000 0.215 73 P C 1.904 179.082 177.300 -0.203 0.000 1.163 73 P CA 1.433 64.451 63.100 -0.137 0.000 0.894 73 P CB -0.024 31.602 31.700 -0.123 0.000 0.791 74 I N 0.009 120.340 120.570 -0.398 0.000 2.113 74 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 74 I C 2.807 178.840 176.117 -0.140 0.000 1.070 74 I CA 1.626 62.749 61.300 -0.294 0.000 1.332 74 I CB -1.097 36.685 38.000 -0.362 0.000 1.044 74 I HN -0.079 nan 8.210 nan 0.000 0.402 75 A N 0.370 123.114 122.820 -0.127 0.000 1.873 75 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 75 A C 2.264 179.821 177.584 -0.045 0.000 1.193 75 A CA 1.955 53.951 52.037 -0.069 0.000 0.629 75 A CB -0.900 18.064 19.000 -0.059 0.000 0.826 75 A HN 0.507 nan 8.150 nan 0.000 0.447 76 Q N -0.950 118.823 119.800 -0.046 0.000 2.181 76 Q HA -0.112 4.227 4.340 -0.000 0.000 0.205 76 Q C 2.208 178.200 176.000 -0.014 0.000 0.980 76 Q CA 1.336 57.124 55.803 -0.024 0.000 0.862 76 Q CB -0.361 28.365 28.738 -0.019 0.000 0.905 76 Q HN 0.705 nan 8.270 nan 0.000 0.429 77 A N -0.080 122.730 122.820 -0.018 0.000 2.167 77 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 77 A C 1.690 179.274 177.584 0.001 0.000 1.151 77 A CA 0.618 52.656 52.037 0.001 0.000 0.735 77 A CB 0.147 19.158 19.000 0.017 0.000 0.802 77 A HN 0.204 nan 8.150 nan 0.000 0.467 78 L N -0.196 121.021 121.223 -0.010 0.000 2.515 78 L HA 0.236 4.575 4.340 -0.000 0.000 0.223 78 L C 0.295 177.165 176.870 0.000 0.000 1.079 78 L CA 0.408 55.245 54.840 -0.005 0.000 0.857 78 L CB -0.471 41.580 42.059 -0.013 0.000 1.050 78 L HN 0.208 nan 8.230 nan 0.000 0.476 79 I N 1.394 121.963 120.570 -0.001 0.000 2.828 79 I HA 0.072 4.242 4.170 -0.000 0.000 0.292 79 I C 1.574 177.695 176.117 0.006 0.000 1.206 79 I CA 1.340 62.642 61.300 0.003 0.000 1.420 79 I CB -0.510 37.489 38.000 -0.000 0.000 1.368 79 I HN 0.477 nan 8.210 nan 0.000 0.556 80 G N 5.834 114.640 108.800 0.010 0.000 2.234 80 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.235 80 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.235 80 G C 0.558 175.465 174.900 0.011 0.000 0.997 80 G CA -0.392 44.715 45.100 0.011 0.000 0.623 80 G HN 0.474 nan 8.290 nan 0.000 0.514 81 K N 1.185 121.591 120.400 0.010 0.000 2.276 81 K HA 0.375 4.695 4.320 -0.000 0.000 0.259 81 K C -0.287 176.319 176.600 0.010 0.000 1.001 81 K CA -0.333 55.960 56.287 0.010 0.000 0.927 81 K CB 0.680 33.186 32.500 0.009 0.000 0.969 81 K HN 0.321 nan 8.250 nan 0.000 0.490 82 D N 0.121 120.526 120.400 0.009 0.000 2.277 82 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 82 D C 0.657 176.959 176.300 0.005 0.000 1.134 82 D CA -0.154 53.850 54.000 0.007 0.000 0.863 82 D CB 1.247 42.051 40.800 0.005 0.000 1.143 82 D HN 0.442 nan 8.370 nan 0.000 0.458 83 A N 4.544 127.363 122.820 -0.002 0.000 1.930 83 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 83 A C 1.875 179.462 177.584 0.005 0.000 1.175 83 A CA 1.117 53.150 52.037 -0.006 0.000 0.627 83 A CB -0.333 18.650 19.000 -0.027 0.000 0.815 83 A HN 0.679 nan 8.150 nan 0.000 0.443 84 K N -0.280 120.115 120.400 -0.008 0.000 2.218 84 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 84 K C 0.012 176.644 176.600 0.053 0.000 1.046 84 K CA 1.225 57.526 56.287 0.023 0.000 0.933 84 K CB -0.210 32.288 32.500 -0.004 0.000 0.728 84 K HN 0.374 nan 8.250 nan 0.000 0.454 85 D N 0.743 121.160 120.400 0.029 0.000 2.619 85 D HA -0.022 4.618 4.640 -0.000 0.000 0.224 85 D C 0.972 177.288 176.300 0.026 0.000 1.133 85 D CA 0.007 54.022 54.000 0.024 0.000 1.017 85 D CB 0.478 41.286 40.800 0.014 0.000 1.077 85 D HN -0.003 nan 8.370 nan 0.000 0.503 86 Q N 2.195 122.017 119.800 0.036 0.000 2.029 86 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 86 Q C 1.798 177.805 176.000 0.013 0.000 0.999 86 Q CA 2.384 58.204 55.803 0.028 0.000 0.857 86 Q CB -0.437 28.311 28.738 0.017 0.000 0.926 86 Q HN 0.423 nan 8.270 nan 0.000 0.415 87 A N -0.491 122.333 122.820 0.006 0.000 2.024 87 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 87 A C 2.233 179.822 177.584 0.009 0.000 1.164 87 A CA 1.684 53.723 52.037 0.005 0.000 0.643 87 A CB -1.206 17.794 19.000 0.000 0.000 0.806 87 A HN 0.582 nan 8.150 nan 0.000 0.451 88 G N -0.266 108.540 108.800 0.010 0.000 2.403 88 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 88 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 88 G C 1.337 176.245 174.900 0.014 0.000 1.154 88 G CA 0.917 46.023 45.100 0.012 0.000 0.784 88 G HN 0.363 nan 8.290 nan 0.000 0.538 89 I N 1.770 122.348 120.570 0.013 0.000 2.315 89 I HA -0.062 4.108 4.170 -0.000 0.000 0.248 89 I C 2.038 178.164 176.117 0.016 0.000 1.117 89 I CA 0.974 62.281 61.300 0.012 0.000 1.404 89 I CB -0.739 37.266 38.000 0.008 0.000 1.071 89 I HN 0.120 nan 8.210 nan 0.000 0.419 90 D N 0.791 121.200 120.400 0.015 0.000 2.123 90 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 90 D C 2.115 178.432 176.300 0.028 0.000 0.976 90 D CA 0.932 54.943 54.000 0.020 0.000 0.831 90 D CB -0.064 40.745 40.800 0.014 0.000 0.974 90 D HN 0.313 nan 8.370 nan 0.000 0.469 91 K N 0.997 121.411 120.400 0.023 0.000 2.074 91 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 91 K C 2.276 178.896 176.600 0.033 0.000 1.048 91 K CA 0.971 57.272 56.287 0.023 0.000 0.926 91 K CB -0.185 32.325 32.500 0.016 0.000 0.713 91 K HN 0.068 nan 8.250 nan 0.000 0.444 92 I N 0.707 121.298 120.570 0.035 0.000 2.208 92 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 92 I C 2.435 178.599 176.117 0.078 0.000 1.097 92 I CA 1.386 62.713 61.300 0.046 0.000 1.363 92 I CB -0.171 37.851 38.000 0.036 0.000 1.051 92 I HN 0.302 nan 8.210 nan 0.000 0.413 93 M N -0.141 119.508 119.600 0.083 0.000 2.236 93 M HA -0.113 4.367 4.480 -0.000 0.000 0.266 93 M C 2.363 178.755 176.300 0.155 0.000 1.070 93 M CA 1.691 57.077 55.300 0.144 0.000 1.137 93 M CB -0.296 32.365 32.600 0.102 0.000 1.378 93 M HN 0.155 nan 8.290 nan 0.000 0.426 94 I N 0.571 121.192 120.570 0.084 0.000 2.163 94 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 94 I C 1.927 178.060 176.117 0.026 0.000 1.085 94 I CA 1.220 62.550 61.300 0.050 0.000 1.347 94 I CB -0.572 37.447 38.000 0.031 0.000 1.044 94 I HN 0.275 nan 8.210 nan 0.000 0.408 95 D N 0.649 121.068 120.400 0.032 0.000 2.084 95 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 95 D C 2.089 178.394 176.300 0.008 0.000 0.985 95 D CA 1.026 55.034 54.000 0.014 0.000 0.826 95 D CB -0.458 40.354 40.800 0.021 0.000 0.978 95 D HN 0.137 nan 8.370 nan 0.000 0.456 96 L N 1.387 122.653 121.223 0.071 0.000 2.081 96 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 96 L C 1.761 178.568 176.870 -0.106 0.000 1.080 96 L CA 1.842 56.753 54.840 0.117 0.000 0.754 96 L CB -0.552 41.710 42.059 0.339 0.000 0.893 96 L HN -0.055 nan 8.230 nan 0.000 0.433 97 D N -1.970 118.301 120.400 -0.216 0.000 2.097 97 D HA -0.024 4.616 4.640 -0.000 0.000 0.195 97 D C 1.833 177.909 176.300 -0.373 0.000 0.989 97 D CA 2.055 55.674 54.000 -0.635 0.000 0.827 97 D CB -0.015 40.605 40.800 -0.300 0.000 0.966 97 D HN 0.501 nan 8.370 nan 0.000 0.456 98 G N -0.766 107.926 108.800 -0.181 0.000 4.365 98 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.214 98 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.214 98 G C 0.679 175.523 174.900 -0.093 0.000 1.450 98 G CA 0.830 45.857 45.100 -0.121 0.000 0.937 98 G HN 0.818 nan 8.290 nan 0.000 0.625 99 T N -0.130 114.358 114.554 -0.110 0.000 2.788 99 T HA 0.403 4.753 4.350 -0.000 0.000 0.333 99 T C 1.166 175.837 174.700 -0.049 0.000 1.090 99 T CA 1.412 63.469 62.100 -0.072 0.000 1.094 99 T CB 1.507 70.331 68.868 -0.074 0.000 0.999 99 T HN 0.727 nan 8.240 nan 0.000 0.549 100 E N 1.093 121.275 120.200 -0.030 0.000 2.051 100 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 100 E C 1.930 178.526 176.600 -0.006 0.000 0.979 100 E CA 1.772 58.162 56.400 -0.016 0.000 0.803 100 E CB -0.425 29.269 29.700 -0.010 0.000 0.761 100 E HN 0.935 nan 8.360 nan 0.000 0.451 101 N N -0.011 118.686 118.700 -0.005 0.000 2.461 101 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 101 N C -0.454 175.060 175.510 0.006 0.000 1.134 101 N CA 0.228 53.282 53.050 0.007 0.000 0.878 101 N CB -0.041 38.452 38.487 0.010 0.000 0.972 101 N HN -0.041 nan 8.380 nan 0.000 0.456 102 K N -0.173 120.220 120.400 -0.011 0.000 3.181 102 K HA -0.136 4.184 4.320 -0.000 0.000 0.269 102 K C 0.142 176.734 176.600 -0.012 0.000 1.097 102 K CA 0.585 56.864 56.287 -0.013 0.000 0.783 102 K CB -1.992 30.524 32.500 0.026 0.000 1.267 102 K HN 0.551 nan 8.250 nan 0.000 0.484 103 S N -0.881 114.799 115.700 -0.033 0.000 2.593 103 S HA -0.033 4.437 4.470 -0.000 0.000 0.217 103 S C 1.559 176.135 174.600 -0.040 0.000 0.966 103 S CA 0.413 58.601 58.200 -0.021 0.000 0.914 103 S CB 0.419 63.608 63.200 -0.018 0.000 0.776 103 S HN 0.461 nan 8.310 nan 0.000 0.523 104 K N 0.659 120.991 120.400 -0.113 0.000 2.017 104 K HA 0.081 4.401 4.320 -0.000 0.000 0.207 104 K C 1.260 177.840 176.600 -0.033 0.000 1.035 104 K CA 1.115 57.296 56.287 -0.175 0.000 0.947 104 K CB -0.217 32.013 32.500 -0.449 0.000 0.749 104 K HN 0.313 nan 8.250 nan 0.000 0.443 105 F N 0.218 120.170 119.950 0.004 0.000 2.179 105 F HA 0.255 4.782 4.527 -0.000 0.000 0.292 105 F C 1.089 176.891 175.800 0.002 0.000 1.089 105 F CA 0.888 58.889 58.000 0.002 0.000 1.295 105 F CB -0.451 38.549 39.000 0.000 0.000 1.041 105 F HN 0.373 nan 8.300 nan 0.000 0.487 106 G N -0.805 108.108 108.800 0.189 0.000 2.885 106 G HA2 0.262 4.222 3.960 -0.000 0.000 0.685 106 G HA3 0.262 4.222 3.960 -0.000 0.000 0.685 106 G C 0.569 175.526 174.900 0.095 0.000 1.216 106 G CA -0.492 44.672 45.100 0.106 0.000 0.790 106 G HN 0.438 nan 8.290 nan 0.000 0.631 107 A N 2.021 124.880 122.820 0.065 0.000 1.917 107 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 107 A C 2.342 179.950 177.584 0.041 0.000 1.182 107 A CA 2.606 54.677 52.037 0.057 0.000 0.633 107 A CB -0.591 18.442 19.000 0.055 0.000 0.819 107 A HN 1.834 nan 8.150 nan 0.000 0.448 108 N N 0.867 119.588 118.700 0.035 0.000 2.289 108 N HA -0.011 4.728 4.740 -0.000 0.000 0.184 108 N C 1.393 176.902 175.510 -0.001 0.000 1.016 108 N CA 1.914 54.972 53.050 0.013 0.000 0.872 108 N CB -0.657 37.836 38.487 0.010 0.000 0.973 108 N HN 0.425 nan 8.380 nan 0.000 0.433 109 A N 0.783 123.615 122.820 0.020 0.000 1.903 109 A HA 0.207 4.526 4.320 -0.000 0.000 0.213 109 A C 2.246 179.824 177.584 -0.010 0.000 1.185 109 A CA 0.628 52.666 52.037 0.001 0.000 0.628 109 A CB -0.491 18.523 19.000 0.023 0.000 0.830 109 A HN 0.264 nan 8.150 nan 0.000 0.446 110 I N -0.271 120.318 120.570 0.031 0.000 2.439 110 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 110 I C 2.368 178.472 176.117 -0.022 0.000 1.139 110 I CA 0.624 61.940 61.300 0.027 0.000 1.438 110 I CB -0.171 37.877 38.000 0.080 0.000 1.085 110 I HN 0.298 nan 8.210 nan 0.000 0.427 111 L N 1.051 122.251 121.223 -0.040 0.000 2.109 111 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 111 L C 2.751 179.525 176.870 -0.161 0.000 1.086 111 L CA 1.755 56.526 54.840 -0.114 0.000 0.760 111 L CB -0.500 41.491 42.059 -0.113 0.000 0.910 111 L HN 0.232 nan 8.230 nan 0.000 0.437 112 A N -0.478 122.275 122.820 -0.112 0.000 1.902 112 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 112 A C 2.201 179.725 177.584 -0.100 0.000 1.181 112 A CA 1.980 53.952 52.037 -0.109 0.000 0.623 112 A CB -0.764 18.192 19.000 -0.074 0.000 0.818 112 A HN 0.326 nan 8.150 nan 0.000 0.443 113 V N -0.670 119.196 119.914 -0.080 0.000 2.379 113 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 113 V C 2.752 178.806 176.094 -0.068 0.000 1.044 113 V CA 2.078 64.337 62.300 -0.069 0.000 1.036 113 V CB -0.759 31.028 31.823 -0.060 0.000 0.664 113 V HN 0.658 nan 8.190 nan 0.000 0.453 114 S N 0.032 115.688 115.700 -0.074 0.000 2.353 114 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 114 S C 1.961 176.510 174.600 -0.086 0.000 1.035 114 S CA 1.977 60.135 58.200 -0.069 0.000 1.025 114 S CB -0.342 62.814 63.200 -0.074 0.000 0.902 114 S HN 0.497 nan 8.310 nan 0.000 0.440 115 L N 1.058 122.193 121.223 -0.146 0.000 2.027 115 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 115 L C 3.012 179.827 176.870 -0.091 0.000 1.074 115 L CA 1.214 55.963 54.840 -0.151 0.000 0.745 115 L CB -0.825 41.075 42.059 -0.265 0.000 0.898 115 L HN 0.422 nan 8.230 nan 0.000 0.433 116 A N 0.577 123.341 122.820 -0.093 0.000 1.908 116 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 116 A C 2.042 179.588 177.584 -0.064 0.000 1.181 116 A CA 2.434 54.424 52.037 -0.078 0.000 0.627 116 A CB -0.918 18.033 19.000 -0.082 0.000 0.818 116 A HN 0.540 nan 8.150 nan 0.000 0.445 117 N N -0.002 118.668 118.700 -0.051 0.000 2.084 117 N HA -0.085 4.655 4.740 -0.000 0.000 0.190 117 N C 1.780 177.283 175.510 -0.012 0.000 1.030 117 N CA 2.082 55.112 53.050 -0.032 0.000 0.849 117 N CB -0.380 38.096 38.487 -0.019 0.000 1.012 117 N HN 0.359 nan 8.380 nan 0.000 0.423 118 A N 0.568 123.398 122.820 0.015 0.000 1.892 118 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 118 A C 2.103 179.728 177.584 0.068 0.000 1.188 118 A CA 1.732 53.830 52.037 0.100 0.000 0.631 118 A CB -0.594 18.453 19.000 0.077 0.000 0.822 118 A HN 0.419 nan 8.150 nan 0.000 0.447 119 K N -0.489 119.911 120.400 0.002 0.000 2.097 119 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 119 K C 2.321 178.869 176.600 -0.086 0.000 1.050 119 K CA 1.007 57.274 56.287 -0.034 0.000 0.938 119 K CB -0.313 32.164 32.500 -0.038 0.000 0.718 119 K HN 0.453 nan 8.250 nan 0.000 0.442 120 A N 1.629 124.398 122.820 -0.085 0.000 1.877 120 A HA -0.120 4.199 4.320 -0.000 0.000 0.216 120 A C 2.393 179.878 177.584 -0.164 0.000 1.186 120 A CA 1.859 53.843 52.037 -0.089 0.000 0.620 120 A CB -0.708 18.253 19.000 -0.066 0.000 0.822 120 A HN 0.325 nan 8.150 nan 0.000 0.443 121 A N -0.191 122.503 122.820 -0.211 0.000 1.933 121 A HA 0.179 4.499 4.320 -0.000 0.000 0.218 121 A C 2.486 179.703 177.584 -0.612 0.000 1.175 121 A CA 2.000 53.816 52.037 -0.368 0.000 0.628 121 A CB -0.976 17.834 19.000 -0.316 0.000 0.814 121 A HN 1.045 nan 8.150 nan 0.000 0.444 122 A N 0.019 122.479 122.820 -0.600 0.000 1.883 122 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 122 A C 2.520 179.898 177.584 -0.343 0.000 1.186 122 A CA 2.301 54.045 52.037 -0.488 0.000 0.624 122 A CB -1.068 17.815 19.000 -0.195 0.000 0.822 122 A HN 1.079 nan 8.150 nan 0.000 0.444 123 A N -0.333 122.324 122.820 -0.272 0.000 1.930 123 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 123 A C 2.478 179.724 177.584 -0.563 0.000 1.175 123 A CA 1.915 53.818 52.037 -0.224 0.000 0.627 123 A CB -0.994 17.989 19.000 -0.029 0.000 0.815 123 A HN 1.131 nan 8.150 nan 0.000 0.443 124 A N -0.096 122.244 122.820 -0.801 0.000 2.024 124 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 124 A C 1.857 178.926 177.584 -0.859 0.000 1.164 124 A CA 1.657 52.864 52.037 -1.384 0.000 0.643 124 A CB -0.326 18.239 19.000 -0.724 0.000 0.806 124 A HN 0.534 nan 8.150 nan 0.000 0.451 125 K N -0.972 119.115 120.400 -0.523 0.000 2.410 125 K HA 0.265 4.585 4.320 -0.000 0.000 0.200 125 K C 0.764 177.226 176.600 -0.231 0.000 1.023 125 K CA 0.340 56.437 56.287 -0.317 0.000 1.149 125 K CB 0.012 32.364 32.500 -0.247 0.000 0.859 125 K HN 0.532 nan 8.250 nan 0.000 0.514 126 G N 3.326 111.970 108.800 -0.260 0.000 2.366 126 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.299 126 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.299 126 G C -0.025 174.812 174.900 -0.104 0.000 1.020 126 G CA 1.156 46.177 45.100 -0.132 0.000 1.026 126 G HN 0.470 nan 8.290 nan 0.000 0.512 127 M N -2.933 116.585 119.600 -0.136 0.000 2.575 127 M HA 0.766 5.245 4.480 -0.000 0.000 0.284 127 M C -3.111 173.075 176.300 -0.189 0.000 1.253 127 M CA -2.570 52.653 55.300 -0.128 0.000 0.861 127 M CB 1.511 34.058 32.600 -0.089 0.000 1.733 127 M HN -0.129 nan 8.290 nan 0.000 0.462 128 P HA 0.061 nan 4.420 nan 0.000 0.270 128 P C 0.436 177.464 177.300 -0.453 0.000 1.223 128 P CA -0.509 62.289 63.100 -0.503 0.000 0.785 128 P CB 0.539 31.608 31.700 -1.052 0.000 0.923 129 L N 3.369 124.403 121.223 -0.315 0.000 2.042 129 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 129 L C 2.052 178.887 176.870 -0.060 0.000 1.076 129 L CA 1.949 56.729 54.840 -0.100 0.000 0.749 129 L CB -1.659 40.393 42.059 -0.011 0.000 0.893 129 L HN 0.482 nan 8.230 nan 0.000 0.432 130 Y N -1.220 119.097 120.300 0.029 0.000 2.274 130 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 130 Y C 2.374 178.350 175.900 0.126 0.000 1.145 130 Y CA 1.297 59.415 58.100 0.030 0.000 1.203 130 Y CB -1.221 37.191 38.460 -0.079 0.000 0.984 130 Y HN 0.423 nan 8.280 nan 0.000 0.533 131 E N -0.056 120.098 120.200 -0.077 0.000 2.046 131 E HA -0.268 4.082 4.350 -0.000 0.000 0.190 131 E C 2.126 178.825 176.600 0.165 0.000 0.982 131 E CA 1.121 57.644 56.400 0.206 0.000 0.800 131 E CB -0.352 29.355 29.700 0.012 0.000 0.756 131 E HN 0.651 nan 8.360 nan 0.000 0.449 132 H N 0.808 119.860 119.070 -0.031 0.000 2.352 132 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 132 H C 1.968 177.308 175.328 0.018 0.000 1.097 132 H CA 2.071 58.104 56.048 -0.024 0.000 1.311 132 H CB -0.334 29.387 29.762 -0.069 0.000 1.377 132 H HN 0.193 nan 8.280 nan 0.000 0.504 133 I N 0.223 120.724 120.570 -0.115 0.000 2.208 133 I HA -0.286 3.883 4.170 -0.000 0.000 0.245 133 I C 2.711 178.792 176.117 -0.059 0.000 1.097 133 I CA 1.095 62.311 61.300 -0.140 0.000 1.363 133 I CB -0.557 37.452 38.000 0.015 0.000 1.051 133 I HN 0.452 nan 8.210 nan 0.000 0.413 134 A N 0.399 123.259 122.820 0.067 0.000 1.940 134 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 134 A C 2.199 179.773 177.584 -0.015 0.000 1.176 134 A CA 1.807 53.883 52.037 0.063 0.000 0.631 134 A CB -0.544 18.545 19.000 0.148 0.000 0.814 134 A HN 0.491 nan 8.150 nan 0.000 0.446 135 E N -0.212 119.972 120.200 -0.027 0.000 2.072 135 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 135 E C 1.937 178.493 176.600 -0.075 0.000 0.982 135 E CA 0.984 57.362 56.400 -0.037 0.000 0.803 135 E CB -0.315 29.389 29.700 0.007 0.000 0.755 135 E HN 0.636 nan 8.360 nan 0.000 0.453 136 L N 1.266 122.395 121.223 -0.157 0.000 2.187 136 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 136 L C 2.193 179.014 176.870 -0.081 0.000 1.100 136 L CA 0.807 55.560 54.840 -0.146 0.000 0.765 136 L CB -0.440 41.474 42.059 -0.242 0.000 0.904 136 L HN 0.193 nan 8.230 nan 0.000 0.437 137 N N 0.095 118.755 118.700 -0.067 0.000 2.449 137 N HA -0.057 4.682 4.740 -0.000 0.000 0.191 137 N C 1.197 176.684 175.510 -0.038 0.000 1.161 137 N CA 0.517 53.542 53.050 -0.042 0.000 0.863 137 N CB 0.214 38.685 38.487 -0.027 0.000 0.980 137 N HN 0.394 nan 8.380 nan 0.000 0.458 138 G N 0.996 109.771 108.800 -0.041 0.000 2.187 138 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.261 138 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.261 138 G C 0.178 175.055 174.900 -0.039 0.000 1.000 138 G CA 1.019 46.098 45.100 -0.035 0.000 0.718 138 G HN 0.501 nan 8.290 nan 0.000 0.519 139 T N -1.175 113.351 114.554 -0.047 0.000 3.317 139 T HA 0.621 4.971 4.350 -0.000 0.000 0.361 139 T C -2.293 172.352 174.700 -0.091 0.000 1.499 139 T CA -1.218 60.845 62.100 -0.062 0.000 1.529 139 T CB 2.951 71.784 68.868 -0.058 0.000 0.997 139 T HN 0.225 nan 8.240 nan 0.000 0.624 140 P HA 0.412 nan 4.420 nan 0.000 0.279 140 P C 1.119 178.296 177.300 -0.204 0.000 1.239 140 P CA 0.581 63.616 63.100 -0.109 0.000 0.789 140 P CB 1.083 32.752 31.700 -0.052 0.000 0.933 141 G N 0.842 109.421 108.800 -0.368 0.000 2.245 141 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 141 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 141 G C 0.487 174.947 174.900 -0.734 0.000 0.985 141 G CA 0.548 45.332 45.100 -0.526 0.000 0.625 141 G HN 0.924 nan 8.290 nan 0.000 0.536 142 K N 0.065 120.113 120.400 -0.587 0.000 2.219 142 K HA 0.691 5.011 4.320 -0.000 0.000 0.280 142 K C -0.296 176.097 176.600 -0.346 0.000 1.104 142 K CA -0.375 55.694 56.287 -0.364 0.000 0.925 142 K CB 0.024 32.418 32.500 -0.177 0.000 1.261 142 K HN 0.478 nan 8.250 nan 0.000 0.445 143 Y N -0.342 119.962 120.300 0.007 0.000 2.631 143 Y HA 0.777 5.327 4.550 -0.000 0.000 0.328 143 Y C 0.790 176.677 175.900 -0.021 0.000 1.118 143 Y CA -1.391 56.703 58.100 -0.010 0.000 1.206 143 Y CB 2.563 41.004 38.460 -0.031 0.000 1.337 143 Y HN 0.589 nan 8.280 nan 0.000 0.515 144 S N 1.177 116.973 115.700 0.161 0.000 2.604 144 S HA 0.462 4.932 4.470 -0.000 0.000 0.296 144 S C -1.916 172.711 174.600 0.045 0.000 1.097 144 S CA -0.920 57.324 58.200 0.072 0.000 0.883 144 S CB 0.303 63.526 63.200 0.038 0.000 1.081 144 S HN 0.450 nan 8.310 nan 0.000 0.448 145 M N 5.665 125.304 119.600 0.065 0.000 2.105 145 M HA 0.376 4.856 4.480 -0.000 0.000 0.350 145 M C -2.300 174.074 176.300 0.123 0.000 1.308 145 M CA -2.766 52.596 55.300 0.104 0.000 1.108 145 M CB 0.369 33.074 32.600 0.174 0.000 1.622 145 M HN 0.482 nan 8.290 nan 0.000 0.468 146 P HA 0.088 nan 4.420 nan 0.000 0.268 146 P C -0.468 176.884 177.300 0.087 0.000 1.205 146 P CA -0.239 62.880 63.100 0.031 0.000 0.771 146 P CB 0.736 32.447 31.700 0.018 0.000 0.858 147 V N 5.892 125.772 119.914 -0.056 0.000 2.389 147 V HA 0.187 4.306 4.120 -0.000 0.000 0.264 147 V C -1.532 174.591 176.094 0.048 0.000 1.049 147 V CA -1.393 60.883 62.300 -0.040 0.000 0.932 147 V CB 0.586 32.279 31.823 -0.217 0.000 1.011 147 V HN 0.603 nan 8.190 nan 0.000 0.475 148 P HA 0.376 nan 4.420 nan 0.000 0.288 148 P C -0.937 176.400 177.300 0.062 0.000 1.267 148 P CA -0.718 62.445 63.100 0.105 0.000 0.815 148 P CB 1.377 33.209 31.700 0.220 0.000 0.989 149 M N 1.954 121.578 119.600 0.039 0.000 2.044 149 M HA 0.523 5.003 4.480 -0.000 0.000 0.333 149 M C -0.456 175.868 176.300 0.041 0.000 1.004 149 M CA -0.569 54.745 55.300 0.025 0.000 0.954 149 M CB 0.986 33.590 32.600 0.006 0.000 1.468 149 M HN 0.062 nan 8.290 nan 0.000 0.414 150 M N 3.277 122.901 119.600 0.040 0.000 2.084 150 M HA 0.251 4.731 4.480 -0.000 0.000 0.351 150 M C 0.012 176.349 176.300 0.062 0.000 1.240 150 M CA -0.272 55.056 55.300 0.046 0.000 1.083 150 M CB 0.537 33.121 32.600 -0.025 0.000 1.593 150 M HN 0.629 nan 8.290 nan 0.000 0.463 151 N N 4.585 123.335 118.700 0.083 0.000 2.466 151 N HA 0.109 4.849 4.740 -0.000 0.000 0.263 151 N C 0.472 176.053 175.510 0.119 0.000 1.178 151 N CA -0.118 53.008 53.050 0.126 0.000 0.983 151 N CB 0.147 38.733 38.487 0.164 0.000 1.331 151 N HN 0.761 nan 8.380 nan 0.000 0.500 152 I N -0.677 119.983 120.570 0.151 0.000 3.419 152 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 152 I C -0.129 176.117 176.117 0.214 0.000 1.268 152 I CA 0.334 61.751 61.300 0.194 0.000 1.414 152 I CB 0.191 38.360 38.000 0.282 0.000 1.074 152 I HN 0.162 nan 8.210 nan 0.000 0.457 153 I N 3.194 123.897 120.570 0.222 0.000 2.466 153 I HA 0.325 4.495 4.170 -0.000 0.000 0.279 153 I C -0.724 175.548 176.117 0.258 0.000 1.033 153 I CA -0.299 61.120 61.300 0.199 0.000 1.123 153 I CB 0.829 38.856 38.000 0.045 0.000 1.237 153 I HN 0.254 nan 8.210 nan 0.000 0.460 154 N N 3.520 122.349 118.700 0.215 0.000 2.515 154 N HA 0.724 5.464 4.740 -0.000 0.000 0.279 154 N C 0.353 175.990 175.510 0.211 0.000 1.164 154 N CA -0.375 52.814 53.050 0.231 0.000 0.982 154 N CB 2.192 40.804 38.487 0.207 0.000 1.170 154 N HN 0.727 nan 8.380 nan 0.000 0.474 155 G N -1.057 107.865 108.800 0.202 0.000 2.650 155 G HA2 0.566 4.526 3.960 -0.000 0.000 0.310 155 G HA3 0.566 4.526 3.960 -0.000 0.000 0.310 155 G C 0.001 174.969 174.900 0.113 0.000 1.270 155 G CA -0.060 45.141 45.100 0.168 0.000 0.810 155 G HN 0.814 nan 8.290 nan 0.000 0.493 156 G N -0.160 108.707 108.800 0.113 0.000 2.651 156 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.315 156 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.315 156 G C 0.947 175.899 174.900 0.086 0.000 1.258 156 G CA 1.034 46.188 45.100 0.090 0.000 1.002 156 G HN 0.834 nan 8.290 nan 0.000 0.551 157 E N 0.821 121.058 120.200 0.060 0.000 2.427 157 E HA -0.003 4.346 4.350 -0.000 0.000 0.196 157 E C 1.839 178.586 176.600 0.245 0.000 1.028 157 E CA 0.950 57.427 56.400 0.129 0.000 0.864 157 E CB -0.203 29.573 29.700 0.127 0.000 0.813 157 E HN 0.796 nan 8.360 nan 0.000 0.514 158 H N -0.525 118.584 119.070 0.065 0.000 2.539 158 H HA 0.367 4.922 4.556 -0.000 0.000 0.267 158 H C 0.665 176.030 175.328 0.061 0.000 0.982 158 H CA -0.052 56.028 56.048 0.053 0.000 1.146 158 H CB 0.580 30.376 29.762 0.056 0.000 1.382 158 H HN 0.040 nan 8.280 nan 0.000 0.577 159 A N -0.050 122.879 122.820 0.182 0.000 2.493 159 A HA 0.444 4.764 4.320 -0.000 0.000 0.300 159 A C -1.327 176.319 177.584 0.103 0.000 1.152 159 A CA -0.076 52.039 52.037 0.130 0.000 0.643 159 A CB 0.288 19.369 19.000 0.135 0.000 1.316 159 A HN 0.242 nan 8.150 nan 0.000 0.469 160 D N 1.142 121.594 120.400 0.087 0.000 2.683 160 D HA 0.523 5.163 4.640 -0.000 0.000 0.309 160 D C -0.323 176.016 176.300 0.066 0.000 1.238 160 D CA -0.036 54.007 54.000 0.071 0.000 0.936 160 D CB -0.314 40.523 40.800 0.061 0.000 1.001 160 D HN 0.746 nan 8.370 nan 0.000 0.505 161 N N -1.094 117.648 118.700 0.070 0.000 3.343 161 N HA 0.231 4.971 4.740 -0.000 0.000 0.330 161 N C 0.312 175.857 175.510 0.058 0.000 1.560 161 N CA -0.594 52.492 53.050 0.060 0.000 0.752 161 N CB 0.473 38.998 38.487 0.063 0.000 1.863 161 N HN 0.096 nan 8.380 nan 0.000 0.636 162 N N -0.774 117.955 118.700 0.049 0.000 2.353 162 N HA 0.020 4.760 4.740 -0.000 0.000 0.185 162 N C -0.250 175.292 175.510 0.052 0.000 1.098 162 N CA -0.049 53.028 53.050 0.044 0.000 0.872 162 N CB -0.071 38.435 38.487 0.032 0.000 0.970 162 N HN 0.251 nan 8.380 nan 0.000 0.467 163 V N 2.584 122.538 119.914 0.067 0.000 2.450 163 V HA -0.034 4.086 4.120 -0.000 0.000 0.281 163 V C 0.553 176.718 176.094 0.120 0.000 1.019 163 V CA 0.249 62.609 62.300 0.099 0.000 1.062 163 V CB 0.211 32.105 31.823 0.119 0.000 0.979 163 V HN 0.115 nan 8.190 nan 0.000 0.477 164 D N 3.600 124.052 120.400 0.087 0.000 2.137 164 D HA 0.039 4.679 4.640 -0.000 0.000 0.202 164 D C 0.690 177.074 176.300 0.140 0.000 0.970 164 D CA 0.715 54.736 54.000 0.035 0.000 0.837 164 D CB 0.054 40.722 40.800 -0.219 0.000 0.981 164 D HN 0.550 nan 8.370 nan 0.000 0.475 165 I N 1.839 122.525 120.570 0.192 0.000 2.598 165 I HA -0.087 4.083 4.170 -0.000 0.000 0.284 165 I C 1.633 177.865 176.117 0.192 0.000 1.140 165 I CA 0.172 61.595 61.300 0.205 0.000 1.420 165 I CB 1.008 39.062 38.000 0.089 0.000 1.387 165 I HN 0.040 nan 8.210 nan 0.000 0.553 166 Q N 5.034 124.881 119.800 0.079 0.000 2.079 166 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 166 Q C -0.192 175.810 176.000 0.002 0.000 0.974 166 Q CA 1.333 57.116 55.803 -0.034 0.000 0.840 166 Q CB 0.401 29.021 28.738 -0.197 0.000 0.898 166 Q HN 0.671 nan 8.270 nan 0.000 0.430 167 E N -0.898 119.267 120.200 -0.058 0.000 2.292 167 E HA 0.368 4.718 4.350 -0.000 0.000 0.272 167 E C -1.673 174.814 176.600 -0.188 0.000 0.881 167 E CA -0.496 55.916 56.400 0.019 0.000 0.754 167 E CB 1.712 31.435 29.700 0.039 0.000 1.201 167 E HN 0.009 nan 8.360 nan 0.000 0.425 168 F N 2.435 122.415 119.950 0.051 0.000 2.500 168 F HA 0.442 4.969 4.527 0.000 0.000 0.349 168 F C -0.277 175.544 175.800 0.035 0.000 1.127 168 F CA -0.533 57.483 58.000 0.027 0.000 0.998 168 F CB 0.991 40.001 39.000 0.016 0.000 1.237 168 F HN 0.206 nan 8.300 nan 0.000 0.439 169 M N 4.914 124.589 119.600 0.124 0.000 2.664 169 M HA 0.694 5.174 4.480 -0.000 0.000 0.314 169 M C -0.563 175.777 176.300 0.067 0.000 1.200 169 M CA -0.978 54.377 55.300 0.092 0.000 0.916 169 M CB 2.736 35.367 32.600 0.052 0.000 1.717 169 M HN 0.470 nan 8.290 nan 0.000 0.470 170 I N -0.641 119.961 120.570 0.053 0.000 2.648 170 I HA 0.592 4.762 4.170 -0.000 0.000 0.304 170 I C -1.274 174.848 176.117 0.009 0.000 1.009 170 I CA -0.801 60.518 61.300 0.031 0.000 1.114 170 I CB 1.797 39.815 38.000 0.030 0.000 1.293 170 I HN 0.686 nan 8.210 nan 0.000 0.449 171 Q N 4.501 124.301 119.800 0.000 0.000 2.303 171 Q HA 0.376 4.716 4.340 -0.000 0.000 0.267 171 Q C -2.507 173.489 176.000 -0.007 0.000 1.011 171 Q CA -1.686 54.118 55.803 0.001 0.000 0.740 171 Q CB 2.167 30.906 28.738 0.001 0.000 1.250 171 Q HN 0.454 nan 8.270 nan 0.000 0.458 172 P HA -0.091 nan 4.420 nan 0.000 0.237 172 P C 1.021 178.368 177.300 0.079 0.000 1.701 172 P CA 0.239 63.320 63.100 -0.032 0.000 0.955 172 P CB -0.214 31.436 31.700 -0.082 0.000 1.937 173 V N -2.392 117.555 119.914 0.055 0.000 2.688 173 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 173 V C 2.126 178.278 176.094 0.097 0.000 1.084 173 V CA 2.175 64.515 62.300 0.066 0.000 1.103 173 V CB -1.719 30.107 31.823 0.006 0.000 0.688 173 V HN 0.294 nan 8.190 nan 0.000 0.480 174 G N 0.110 108.944 108.800 0.057 0.000 2.534 174 G HA2 0.249 4.208 3.960 -0.000 0.000 0.217 174 G HA3 0.249 4.208 3.960 -0.000 0.000 0.217 174 G C 0.830 175.773 174.900 0.072 0.000 1.128 174 G CA 0.462 45.595 45.100 0.054 0.000 0.784 174 G HN 0.978 nan 8.290 nan 0.000 0.542 175 A N -0.136 122.734 122.820 0.083 0.000 2.406 175 A HA 0.499 4.819 4.320 -0.000 0.000 0.243 175 A C 1.111 178.746 177.584 0.086 0.000 1.082 175 A CA 0.138 52.169 52.037 -0.009 0.000 0.786 175 A CB 0.459 19.326 19.000 -0.221 0.000 1.029 175 A HN 0.301 nan 8.150 nan 0.000 0.495 176 K N -0.513 119.868 120.400 -0.032 0.000 2.360 176 K HA 0.128 4.448 4.320 -0.000 0.000 0.196 176 K C 0.031 176.605 176.600 -0.043 0.000 1.049 176 K CA 0.977 57.298 56.287 0.056 0.000 1.049 176 K CB 0.506 33.023 32.500 0.028 0.000 0.881 176 K HN 0.890 nan 8.250 nan 0.000 0.542 177 T N -3.511 110.837 114.554 -0.344 0.000 2.883 177 T HA 0.175 4.525 4.350 -0.000 0.000 0.301 177 T C 0.653 174.873 174.700 -0.800 0.000 1.158 177 T CA -0.866 60.989 62.100 -0.408 0.000 1.007 177 T CB 1.811 70.565 68.868 -0.191 0.000 1.186 177 T HN -0.216 nan 8.240 nan 0.000 0.499 178 V N 1.409 120.960 119.914 -0.604 0.000 2.515 178 V HA -0.045 4.075 4.120 -0.000 0.000 0.250 178 V C 2.601 178.527 176.094 -0.281 0.000 1.058 178 V CA 2.435 64.460 62.300 -0.460 0.000 1.064 178 V CB -0.752 31.013 31.823 -0.097 0.000 0.675 178 V HN 1.005 nan 8.190 nan 0.000 0.461 179 K N 0.014 120.290 120.400 -0.207 0.000 2.026 179 K HA -0.276 4.044 4.320 -0.000 0.000 0.208 179 K C 2.201 178.710 176.600 -0.153 0.000 1.048 179 K CA 2.258 58.463 56.287 -0.136 0.000 0.929 179 K CB -0.340 32.104 32.500 -0.094 0.000 0.713 179 K HN 0.677 nan 8.250 nan 0.000 0.439 180 E N -0.077 120.010 120.200 -0.189 0.000 2.051 180 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 180 E C 1.822 178.308 176.600 -0.191 0.000 0.991 180 E CA 1.095 57.400 56.400 -0.157 0.000 0.799 180 E CB -0.185 29.423 29.700 -0.154 0.000 0.748 180 E HN 0.439 nan 8.360 nan 0.000 0.449 181 A N 1.174 123.823 122.820 -0.285 0.000 1.908 181 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 181 A C 2.183 179.634 177.584 -0.223 0.000 1.181 181 A CA 1.453 53.340 52.037 -0.250 0.000 0.627 181 A CB -0.680 18.154 19.000 -0.276 0.000 0.818 181 A HN 0.367 nan 8.150 nan 0.000 0.445 182 I N -1.061 119.372 120.570 -0.229 0.000 2.226 182 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 182 I C 2.721 178.714 176.117 -0.207 0.000 1.100 182 I CA 1.756 62.889 61.300 -0.279 0.000 1.374 182 I CB -0.261 37.606 38.000 -0.221 0.000 1.057 182 I HN 0.398 nan 8.210 nan 0.000 0.413 183 R N 0.799 121.223 120.500 -0.127 0.000 2.075 183 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 183 R C 2.359 178.642 176.300 -0.027 0.000 1.126 183 R CA 1.409 57.480 56.100 -0.048 0.000 0.963 183 R CB -0.147 30.147 30.300 -0.010 0.000 0.858 183 R HN 0.247 nan 8.270 nan 0.000 0.435 184 M N -0.357 119.179 119.600 -0.106 0.000 2.080 184 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 184 M C 2.227 178.450 176.300 -0.128 0.000 1.068 184 M CA 2.057 57.235 55.300 -0.203 0.000 1.109 184 M CB -0.409 31.936 32.600 -0.425 0.000 1.342 184 M HN 0.449 nan 8.290 nan 0.000 0.405 185 G N -1.238 107.472 108.800 -0.151 0.000 2.422 185 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 185 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 185 G C 1.542 176.417 174.900 -0.042 0.000 1.146 185 G CA 1.160 46.190 45.100 -0.118 0.000 0.769 185 G HN 0.478 nan 8.290 nan 0.000 0.547 186 S N 0.384 116.050 115.700 -0.057 0.000 2.348 186 S HA -0.133 4.336 4.470 -0.000 0.000 0.221 186 S C 2.245 176.943 174.600 0.165 0.000 1.033 186 S CA 1.959 60.162 58.200 0.005 0.000 1.010 186 S CB -0.338 62.891 63.200 0.048 0.000 0.891 186 S HN 0.571 nan 8.310 nan 0.000 0.442 187 E N 0.029 120.373 120.200 0.239 0.000 2.058 187 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 187 E C 2.191 179.033 176.600 0.404 0.000 0.997 187 E CA 1.551 58.169 56.400 0.364 0.000 0.801 187 E CB -0.294 29.644 29.700 0.396 0.000 0.746 187 E HN 0.385 nan 8.360 nan 0.000 0.450 188 V N 1.066 121.162 119.914 0.303 0.000 2.295 188 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 188 V C 2.026 178.280 176.094 0.266 0.000 1.049 188 V CA 1.856 64.318 62.300 0.270 0.000 1.024 188 V CB -0.553 31.371 31.823 0.167 0.000 0.648 188 V HN 0.248 nan 8.190 nan 0.000 0.447 189 F N 0.736 120.721 119.950 0.059 0.000 2.091 189 F HA -0.246 4.281 4.527 0.000 0.000 0.299 189 F C 2.562 178.443 175.800 0.135 0.000 1.103 189 F CA 2.154 60.172 58.000 0.030 0.000 1.228 189 F CB -0.526 38.355 39.000 -0.198 0.000 0.984 189 F HN 0.267 nan 8.300 nan 0.000 0.477 190 H N -1.507 117.640 119.070 0.127 0.000 2.357 190 H HA -0.104 4.451 4.556 -0.000 0.000 0.301 190 H C 2.229 177.503 175.328 -0.091 0.000 1.082 190 H CA 2.050 58.079 56.048 -0.030 0.000 1.342 190 H CB -0.960 28.808 29.762 0.010 0.000 1.389 190 H HN 0.457 nan 8.280 nan 0.000 0.511 191 H N -0.193 118.953 119.070 0.127 0.000 2.423 191 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 191 H C 2.134 177.450 175.328 -0.020 0.000 1.075 191 H CA 0.837 56.916 56.048 0.052 0.000 1.342 191 H CB 0.136 29.943 29.762 0.074 0.000 1.395 191 H HN 0.082 nan 8.280 nan 0.000 0.530 192 L N 0.277 121.553 121.223 0.089 0.000 2.201 192 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 192 L C 2.224 178.922 176.870 -0.287 0.000 1.105 192 L CA 1.448 56.272 54.840 -0.026 0.000 0.775 192 L CB -0.661 41.451 42.059 0.088 0.000 0.913 192 L HN 0.235 nan 8.230 nan 0.000 0.440 193 A N -0.353 122.234 122.820 -0.389 0.000 1.898 193 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 193 A C 2.292 179.680 177.584 -0.326 0.000 1.181 193 A CA 1.822 53.492 52.037 -0.611 0.000 0.620 193 A CB -0.428 18.354 19.000 -0.363 0.000 0.819 193 A HN 0.504 nan 8.150 nan 0.000 0.442 194 K N -0.352 119.943 120.400 -0.175 0.000 2.097 194 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 194 K C 1.833 178.375 176.600 -0.096 0.000 1.049 194 K CA 1.340 57.562 56.287 -0.108 0.000 0.933 194 K CB -0.389 32.078 32.500 -0.055 0.000 0.717 194 K HN 0.293 nan 8.250 nan 0.000 0.442 195 V N 1.936 121.795 119.914 -0.091 0.000 2.295 195 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 195 V C 2.222 178.249 176.094 -0.112 0.000 1.049 195 V CA 1.620 63.876 62.300 -0.075 0.000 1.024 195 V CB -0.411 31.380 31.823 -0.053 0.000 0.648 195 V HN 0.265 nan 8.190 nan 0.000 0.447 196 L N 0.166 121.276 121.223 -0.189 0.000 2.131 196 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 196 L C 2.908 179.688 176.870 -0.150 0.000 1.092 196 L CA 2.036 56.759 54.840 -0.196 0.000 0.759 196 L CB -0.783 41.079 42.059 -0.328 0.000 0.903 196 L HN 0.447 nan 8.230 nan 0.000 0.435 197 K N 0.144 120.452 120.400 -0.154 0.000 2.103 197 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 197 K C 2.136 178.693 176.600 -0.072 0.000 1.052 197 K CA 1.160 57.384 56.287 -0.106 0.000 0.945 197 K CB -1.139 31.299 32.500 -0.103 0.000 0.722 197 K HN 0.395 nan 8.250 nan 0.000 0.443 198 A N 1.047 123.826 122.820 -0.067 0.000 2.125 198 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 198 A C 1.805 179.365 177.584 -0.039 0.000 1.156 198 A CA 1.522 53.533 52.037 -0.045 0.000 0.671 198 A CB -0.103 18.876 19.000 -0.036 0.000 0.794 198 A HN 0.540 nan 8.150 nan 0.000 0.459 199 K N -1.248 119.122 120.400 -0.049 0.000 2.618 199 K HA 0.302 4.622 4.320 -0.000 0.000 0.207 199 K C 0.768 177.344 176.600 -0.039 0.000 1.058 199 K CA 0.231 56.494 56.287 -0.040 0.000 1.086 199 K CB 0.239 32.713 32.500 -0.042 0.000 0.827 199 K HN 0.440 nan 8.250 nan 0.000 0.481 200 G N 2.166 110.941 108.800 -0.041 0.000 2.337 200 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.290 200 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.290 200 G C 0.159 175.037 174.900 -0.037 0.000 1.003 200 G CA 0.638 45.717 45.100 -0.035 0.000 0.825 200 G HN 0.264 nan 8.290 nan 0.000 0.509 201 M N -0.184 119.383 119.600 -0.054 0.000 2.314 201 M HA 0.174 4.654 4.480 -0.000 0.000 0.342 201 M C 0.894 177.159 176.300 -0.058 0.000 1.171 201 M CA -0.471 54.798 55.300 -0.052 0.000 1.098 201 M CB 0.872 33.432 32.600 -0.066 0.000 1.559 201 M HN 0.292 nan 8.290 nan 0.000 0.459 202 N N 0.433 119.116 118.700 -0.027 0.000 2.353 202 N HA -0.028 4.712 4.740 -0.000 0.000 0.248 202 N C -0.020 175.478 175.510 -0.020 0.000 1.240 202 N CA 0.215 53.261 53.050 -0.007 0.000 0.862 202 N CB 0.723 39.226 38.487 0.027 0.000 1.086 202 N HN 0.592 nan 8.380 nan 0.000 0.453 203 T N 1.300 115.851 114.554 -0.003 0.000 3.054 203 T HA 0.196 4.546 4.350 -0.000 0.000 0.255 203 T C 0.562 175.399 174.700 0.229 0.000 1.035 203 T CA -0.419 61.682 62.100 0.002 0.000 0.941 203 T CB 0.317 69.143 68.868 -0.069 0.000 1.026 203 T HN 0.633 nan 8.240 nan 0.000 0.533 204 A N 1.991 124.911 122.820 0.167 0.000 2.409 204 A HA 0.568 4.888 4.320 -0.000 0.000 0.246 204 A C 0.459 178.175 177.584 0.220 0.000 1.099 204 A CA -0.376 51.762 52.037 0.170 0.000 0.789 204 A CB 0.092 19.159 19.000 0.111 0.000 1.053 204 A HN 0.519 nan 8.150 nan 0.000 0.503 205 V N -1.382 118.628 119.914 0.160 0.000 2.864 205 V HA 0.864 4.984 4.120 -0.000 0.000 0.314 205 V C 0.596 176.748 176.094 0.097 0.000 1.073 205 V CA -0.123 62.254 62.300 0.127 0.000 0.956 205 V CB 1.072 32.948 31.823 0.089 0.000 1.023 205 V HN 1.390 nan 8.190 nan 0.000 0.435 206 G N 1.138 109.995 108.800 0.096 0.000 2.485 206 G HA2 0.252 4.212 3.960 -0.000 0.000 0.260 206 G HA3 0.252 4.212 3.960 -0.000 0.000 0.260 206 G C 0.208 175.138 174.900 0.050 0.000 1.459 206 G CA 0.310 45.465 45.100 0.091 0.000 1.060 206 G HN 0.807 nan 8.290 nan 0.000 0.546 207 D N -0.181 120.235 120.400 0.026 0.000 2.269 207 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 207 D C 1.550 177.802 176.300 -0.080 0.000 0.963 207 D CA 0.737 54.708 54.000 -0.048 0.000 0.864 207 D CB 0.262 40.990 40.800 -0.120 0.000 0.936 207 D HN 0.517 nan 8.370 nan 0.000 0.505 208 E N -0.117 120.059 120.200 -0.041 0.000 2.451 208 E HA 0.264 4.614 4.350 -0.000 0.000 0.194 208 E C 0.912 177.515 176.600 0.006 0.000 1.027 208 E CA -0.064 56.331 56.400 -0.009 0.000 0.914 208 E CB 0.726 30.465 29.700 0.064 0.000 1.054 208 E HN 0.198 nan 8.360 nan 0.000 0.461 209 G N 1.413 110.204 108.800 -0.015 0.000 2.162 209 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 209 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 209 G C 0.494 175.339 174.900 -0.092 0.000 0.976 209 G CA 0.071 45.132 45.100 -0.066 0.000 0.655 209 G HN 0.469 nan 8.290 nan 0.000 0.533 210 G N -0.975 107.818 108.800 -0.011 0.000 2.410 210 G HA2 0.615 4.575 3.960 -0.000 0.000 0.330 210 G HA3 0.615 4.575 3.960 -0.000 0.000 0.330 210 G C -0.146 174.763 174.900 0.014 0.000 1.142 210 G CA -0.975 44.127 45.100 0.003 0.000 0.902 210 G HN 0.256 nan 8.290 nan 0.000 0.491 211 Y N -0.099 120.332 120.300 0.218 0.000 2.610 211 Y HA 0.315 4.865 4.550 0.000 0.000 0.332 211 Y C 0.975 176.926 175.900 0.085 0.000 1.201 211 Y CA 0.205 58.369 58.100 0.106 0.000 1.465 211 Y CB 1.071 39.545 38.460 0.024 0.000 1.283 211 Y HN 0.553 nan 8.280 nan 0.000 0.563 212 A N 5.266 128.218 122.820 0.220 0.000 3.214 212 A HA 0.389 4.708 4.320 -0.000 0.000 0.304 212 A C -2.558 175.087 177.584 0.103 0.000 0.969 212 A CA -1.259 50.864 52.037 0.144 0.000 0.986 212 A CB -0.525 18.553 19.000 0.130 0.000 1.073 212 A HN 0.476 nan 8.150 nan 0.000 0.487 213 P HA 0.279 nan 4.420 nan 0.000 0.281 213 P C -0.893 176.421 177.300 0.023 0.000 1.281 213 P CA -0.640 62.483 63.100 0.039 0.000 0.811 213 P CB 0.960 32.666 31.700 0.010 0.000 1.154 214 N N 0.409 119.118 118.700 0.014 0.000 2.472 214 N HA 0.321 5.061 4.740 -0.000 0.000 0.277 214 N C -0.185 175.321 175.510 -0.006 0.000 1.081 214 N CA -0.095 52.961 53.050 0.010 0.000 0.973 214 N CB 0.499 38.994 38.487 0.014 0.000 1.105 214 N HN 0.342 nan 8.380 nan 0.000 0.470 215 L N -0.028 121.189 121.223 -0.010 0.000 2.319 215 L HA 0.485 4.825 4.340 -0.000 0.000 0.267 215 L C 1.814 178.683 176.870 -0.003 0.000 1.011 215 L CA -0.866 53.961 54.840 -0.023 0.000 0.818 215 L CB 1.511 43.535 42.059 -0.059 0.000 1.316 215 L HN 0.519 nan 8.230 nan 0.000 0.432 216 G N 0.431 109.232 108.800 0.001 0.000 2.433 216 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 216 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 216 G C 0.459 175.379 174.900 0.033 0.000 1.186 216 G CA 0.912 46.023 45.100 0.017 0.000 0.779 216 G HN 0.608 nan 8.290 nan 0.000 0.543 217 S N -1.268 114.456 115.700 0.039 0.000 2.570 217 S HA 0.389 4.859 4.470 -0.000 0.000 0.286 217 S C 0.326 174.968 174.600 0.069 0.000 1.099 217 S CA -0.562 57.684 58.200 0.076 0.000 0.913 217 S CB 1.890 65.158 63.200 0.113 0.000 1.085 217 S HN 0.106 nan 8.310 nan 0.000 0.480 218 N N 1.373 120.151 118.700 0.129 0.000 2.192 218 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 218 N C 1.792 177.389 175.510 0.145 0.000 1.013 218 N CA 1.653 54.808 53.050 0.174 0.000 0.863 218 N CB -0.435 38.237 38.487 0.307 0.000 0.990 218 N HN 0.809 nan 8.380 nan 0.000 0.430 219 A N 0.658 123.577 122.820 0.165 0.000 2.015 219 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 219 A C 2.028 179.598 177.584 -0.022 0.000 1.163 219 A CA 1.120 53.222 52.037 0.109 0.000 0.646 219 A CB -0.475 18.625 19.000 0.166 0.000 0.806 219 A HN 0.364 nan 8.150 nan 0.000 0.448 220 E N -0.037 120.146 120.200 -0.027 0.000 2.267 220 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 220 E C 1.997 178.487 176.600 -0.184 0.000 0.998 220 E CA 0.775 57.135 56.400 -0.066 0.000 0.830 220 E CB -0.202 29.476 29.700 -0.037 0.000 0.751 220 E HN 0.604 nan 8.360 nan 0.000 0.491 221 A N 0.515 123.130 122.820 -0.341 0.000 1.933 221 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 221 A C 2.055 179.379 177.584 -0.434 0.000 1.175 221 A CA 1.015 52.710 52.037 -0.570 0.000 0.628 221 A CB -0.442 17.698 19.000 -1.434 0.000 0.814 221 A HN 0.279 nan 8.150 nan 0.000 0.444 222 L N -0.978 120.010 121.223 -0.392 0.000 2.156 222 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 222 L C 3.005 179.562 176.870 -0.522 0.000 1.095 222 L CA 0.837 55.383 54.840 -0.490 0.000 0.770 222 L CB -0.477 41.068 42.059 -0.857 0.000 0.914 222 L HN 0.398 nan 8.230 nan 0.000 0.439 223 A N 0.356 122.984 122.820 -0.319 0.000 1.855 223 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 223 A C 2.353 179.911 177.584 -0.042 0.000 1.191 223 A CA 1.954 53.956 52.037 -0.058 0.000 0.613 223 A CB -0.977 18.046 19.000 0.038 0.000 0.829 223 A HN 0.265 nan 8.150 nan 0.000 0.442 224 V N -1.642 118.225 119.914 -0.079 0.000 2.490 224 V HA -0.198 3.921 4.120 -0.000 0.000 0.250 224 V C 2.234 178.308 176.094 -0.034 0.000 1.061 224 V CA 1.907 64.174 62.300 -0.055 0.000 1.064 224 V CB -0.963 30.813 31.823 -0.078 0.000 0.670 224 V HN 0.484 nan 8.190 nan 0.000 0.461 225 I N 1.132 121.670 120.570 -0.052 0.000 2.252 225 I HA -0.105 4.064 4.170 -0.000 0.000 0.245 225 I C 2.973 179.100 176.117 0.018 0.000 1.102 225 I CA 1.456 62.754 61.300 -0.003 0.000 1.385 225 I CB -0.670 37.328 38.000 -0.003 0.000 1.064 225 I HN 0.361 nan 8.210 nan 0.000 0.414 226 A N 0.511 123.333 122.820 0.003 0.000 1.908 226 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 226 A C 2.308 179.929 177.584 0.061 0.000 1.181 226 A CA 2.148 54.225 52.037 0.066 0.000 0.627 226 A CB -0.694 18.401 19.000 0.157 0.000 0.818 226 A HN 0.523 nan 8.150 nan 0.000 0.445 227 E N -0.189 120.037 120.200 0.044 0.000 2.051 227 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 227 E C 2.118 178.730 176.600 0.021 0.000 0.991 227 E CA 1.075 57.493 56.400 0.030 0.000 0.799 227 E CB -0.292 29.419 29.700 0.019 0.000 0.748 227 E HN 0.518 nan 8.360 nan 0.000 0.449 228 A N 0.589 123.427 122.820 0.031 0.000 1.933 228 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 228 A C 2.387 179.999 177.584 0.047 0.000 1.175 228 A CA 1.426 53.495 52.037 0.054 0.000 0.628 228 A CB -0.657 18.391 19.000 0.079 0.000 0.814 228 A HN 0.233 nan 8.150 nan 0.000 0.444 229 V N 0.238 120.190 119.914 0.062 0.000 2.233 229 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 229 V C 3.200 179.329 176.094 0.059 0.000 1.050 229 V CA 2.897 65.252 62.300 0.091 0.000 1.010 229 V CB -1.211 30.668 31.823 0.093 0.000 0.637 229 V HN 0.720 nan 8.190 nan 0.000 0.444 230 K N 0.037 120.452 120.400 0.025 0.000 2.103 230 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 230 K C 2.192 178.734 176.600 -0.098 0.000 1.048 230 K CA 1.900 58.178 56.287 -0.015 0.000 0.930 230 K CB -1.296 31.202 32.500 -0.003 0.000 0.716 230 K HN 0.635 nan 8.250 nan 0.000 0.444 231 A N 0.728 123.473 122.820 -0.125 0.000 2.019 231 A HA 0.302 4.622 4.320 -0.000 0.000 0.219 231 A C 2.638 179.861 177.584 -0.602 0.000 1.164 231 A CA 1.751 53.647 52.037 -0.236 0.000 0.644 231 A CB -0.539 18.383 19.000 -0.130 0.000 0.805 231 A HN 0.926 nan 8.150 nan 0.000 0.449 232 A N -1.916 120.568 122.820 -0.561 0.000 2.169 232 A HA 0.407 4.727 4.320 -0.000 0.000 0.212 232 A C 1.720 179.036 177.584 -0.447 0.000 1.153 232 A CA 1.240 52.910 52.037 -0.612 0.000 0.756 232 A CB -0.711 18.292 19.000 0.005 0.000 0.813 232 A HN 1.856 nan 8.150 nan 0.000 0.471 233 G N -2.621 105.948 108.800 -0.384 0.000 2.131 233 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 233 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 233 G C -0.317 174.252 174.900 -0.552 0.000 1.000 233 G CA 0.165 45.002 45.100 -0.438 0.000 0.680 233 G HN 0.407 nan 8.290 nan 0.000 0.514 234 Y N 0.526 120.798 120.300 -0.047 0.000 2.485 234 Y HA 0.571 5.121 4.550 -0.000 0.000 0.345 234 Y C 0.338 176.230 175.900 -0.013 0.000 0.998 234 Y CA -1.306 56.782 58.100 -0.019 0.000 1.059 234 Y CB 1.392 39.847 38.460 -0.008 0.000 1.234 234 Y HN 0.356 nan 8.280 nan 0.000 0.461 235 E N 2.365 122.663 120.200 0.165 0.000 2.151 235 E HA 0.527 4.877 4.350 -0.000 0.000 0.275 235 E C -1.304 175.350 176.600 0.089 0.000 0.936 235 E CA -0.928 55.528 56.400 0.094 0.000 0.777 235 E CB 1.409 31.145 29.700 0.059 0.000 1.108 235 E HN 0.374 nan 8.360 nan 0.000 0.401 236 L N 2.594 123.864 121.223 0.077 0.000 2.492 236 L HA 0.135 4.475 4.340 -0.000 0.000 0.280 236 L C 1.763 178.665 176.870 0.054 0.000 1.240 236 L CA 1.851 56.734 54.840 0.071 0.000 0.831 236 L CB -0.108 42.004 42.059 0.088 0.000 1.100 236 L HN 1.060 nan 8.230 nan 0.000 0.505 237 G N -0.137 108.690 108.800 0.046 0.000 2.435 237 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.245 237 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.245 237 G C 1.413 176.328 174.900 0.026 0.000 1.073 237 G CA 0.706 45.825 45.100 0.031 0.000 0.638 237 G HN 0.588 nan 8.290 nan 0.000 0.521 238 K N -0.030 120.391 120.400 0.035 0.000 2.161 238 K HA 0.074 4.394 4.320 -0.000 0.000 0.205 238 K C 1.788 178.412 176.600 0.039 0.000 1.035 238 K CA 1.160 57.468 56.287 0.035 0.000 0.970 238 K CB 0.001 32.525 32.500 0.041 0.000 0.866 238 K HN 0.329 nan 8.250 nan 0.000 0.461 239 D N 0.283 120.715 120.400 0.053 0.000 2.201 239 D HA 0.091 4.731 4.640 -0.000 0.000 0.209 239 D C 0.641 176.932 176.300 -0.015 0.000 0.961 239 D CA 0.698 54.719 54.000 0.036 0.000 0.861 239 D CB 0.829 41.686 40.800 0.096 0.000 0.997 239 D HN 0.158 nan 8.370 nan 0.000 0.486 240 I N 0.835 121.404 120.570 -0.002 0.000 2.498 240 I HA 0.159 4.328 4.170 -0.000 0.000 0.290 240 I C -0.008 176.118 176.117 0.014 0.000 1.032 240 I CA -0.544 60.748 61.300 -0.014 0.000 1.073 240 I CB 2.351 40.332 38.000 -0.032 0.000 1.251 240 I HN -0.167 nan 8.210 nan 0.000 0.426 241 T N 3.904 118.464 114.554 0.009 0.000 2.948 241 T HA 0.746 5.096 4.350 -0.000 0.000 0.285 241 T C -0.393 174.318 174.700 0.019 0.000 1.019 241 T CA -0.878 61.232 62.100 0.016 0.000 1.013 241 T CB 1.599 70.469 68.868 0.003 0.000 1.117 241 T HN 0.311 nan 8.240 nan 0.000 0.533 242 L N 0.797 122.034 121.223 0.024 0.000 2.334 242 L HA 0.816 5.156 4.340 -0.000 0.000 0.272 242 L C 0.086 176.956 176.870 -0.001 0.000 1.020 242 L CA -1.192 53.661 54.840 0.022 0.000 0.812 242 L CB 1.654 43.734 42.059 0.036 0.000 1.264 242 L HN 1.044 nan 8.230 nan 0.000 0.439 243 A N 3.625 126.440 122.820 -0.008 0.000 2.587 243 A HA 0.948 5.268 4.320 -0.000 0.000 0.293 243 A C -0.949 176.590 177.584 -0.076 0.000 1.087 243 A CA -0.587 51.427 52.037 -0.039 0.000 0.692 243 A CB 2.434 21.418 19.000 -0.027 0.000 1.291 243 A HN 0.741 nan 8.150 nan 0.000 0.407 244 M N 0.048 119.571 119.600 -0.128 0.000 2.603 244 M HA 0.684 5.164 4.480 -0.000 0.000 0.275 244 M C -2.241 173.952 176.300 -0.178 0.000 1.226 244 M CA -0.585 54.570 55.300 -0.242 0.000 0.870 244 M CB 2.221 34.548 32.600 -0.456 0.000 1.716 244 M HN 0.517 nan 8.290 nan 0.000 0.482 245 D N 1.001 121.287 120.400 -0.189 0.000 2.454 245 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 245 D C 0.115 176.371 176.300 -0.073 0.000 1.129 245 D CA -0.422 53.522 54.000 -0.093 0.000 0.877 245 D CB 1.426 42.199 40.800 -0.046 0.000 1.082 245 D HN 0.731 nan 8.370 nan 0.000 0.537 246 C N 3.079 122.381 119.300 0.003 0.000 2.425 246 C HA 0.183 4.643 4.460 -0.000 0.000 0.277 246 C C 1.796 176.882 174.990 0.161 0.000 1.280 246 C CA 0.692 59.814 59.018 0.175 0.000 1.744 246 C CB -1.299 26.640 27.740 0.333 0.000 1.989 246 C HN 0.919 nan 8.230 nan 0.000 0.491 247 A N -0.019 122.807 122.820 0.009 0.000 2.745 247 A HA -0.137 4.183 4.320 -0.000 0.000 0.296 247 A C 1.511 178.911 177.584 -0.306 0.000 1.500 247 A CA 1.228 53.217 52.037 -0.080 0.000 0.766 247 A CB -1.647 17.320 19.000 -0.056 0.000 1.030 247 A HN 1.224 nan 8.150 nan 0.000 0.489 248 A N -0.313 122.237 122.820 -0.449 0.000 1.954 248 A HA -0.188 4.132 4.320 -0.000 0.000 0.222 248 A C 2.490 179.550 177.584 -0.874 0.000 1.199 248 A CA 2.720 54.093 52.037 -1.107 0.000 0.657 248 A CB -1.093 17.628 19.000 -0.466 0.000 0.823 248 A HN 1.575 nan 8.150 nan 0.000 0.463 249 S N -0.389 115.089 115.700 -0.371 0.000 2.392 249 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 249 S C 1.812 176.310 174.600 -0.170 0.000 1.041 249 S CA 1.513 59.602 58.200 -0.184 0.000 1.026 249 S CB -0.359 62.791 63.200 -0.083 0.000 0.845 249 S HN 0.643 nan 8.310 nan 0.000 0.465 250 E N 0.768 120.832 120.200 -0.228 0.000 2.204 250 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 250 E C 1.016 177.619 176.600 0.006 0.000 0.990 250 E CA 0.785 57.138 56.400 -0.079 0.000 0.821 250 E CB -0.219 29.479 29.700 -0.004 0.000 0.750 250 E HN 0.840 nan 8.360 nan 0.000 0.477 251 F N -2.012 117.967 119.950 0.048 0.000 2.850 251 F HA 0.288 4.815 4.527 0.000 0.000 0.329 251 F C -0.277 175.531 175.800 0.013 0.000 1.182 251 F CA -1.434 56.579 58.000 0.021 0.000 1.270 251 F CB -0.588 38.419 39.000 0.010 0.000 0.979 251 F HN -0.256 nan 8.300 nan 0.000 0.506 252 Y N 2.471 122.650 120.300 -0.203 0.000 2.491 252 Y HA 0.651 5.200 4.550 -0.000 0.000 0.334 252 Y C -0.494 175.265 175.900 -0.236 0.000 0.969 252 Y CA -1.087 56.790 58.100 -0.371 0.000 1.241 252 Y CB 0.116 38.266 38.460 -0.517 0.000 1.105 252 Y HN 0.234 nan 8.280 nan 0.000 0.503 253 K N 3.555 123.650 120.400 -0.508 0.000 2.376 253 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 253 K C -0.418 175.875 176.600 -0.510 0.000 0.939 253 K CA -0.188 55.838 56.287 -0.435 0.000 0.809 253 K CB 0.518 32.901 32.500 -0.195 0.000 1.121 253 K HN 0.702 nan 8.250 nan 0.000 0.425 254 D N 1.937 122.040 120.400 -0.496 0.000 3.133 254 D HA -0.152 4.488 4.640 -0.000 0.000 0.239 254 D C 0.954 177.009 176.300 -0.410 0.000 1.136 254 D CA 1.877 55.660 54.000 -0.361 0.000 0.898 254 D CB -1.172 39.502 40.800 -0.210 0.000 0.959 254 D HN 1.795 nan 8.370 nan 0.000 0.415 255 G N -0.334 108.129 108.800 -0.561 0.000 2.402 255 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.300 255 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.300 255 G C 0.407 175.219 174.900 -0.146 0.000 0.987 255 G CA 1.837 46.784 45.100 -0.255 0.000 0.881 255 G HN 1.082 nan 8.290 nan 0.000 0.512 256 K N -1.446 118.711 120.400 -0.404 0.000 2.575 256 K HA 0.741 5.061 4.320 -0.000 0.000 0.279 256 K C -0.983 175.467 176.600 -0.250 0.000 0.969 256 K CA -0.767 55.432 56.287 -0.147 0.000 0.868 256 K CB 1.063 33.529 32.500 -0.056 0.000 1.457 256 K HN 0.574 nan 8.250 nan 0.000 0.426 257 Y N 0.855 121.263 120.300 0.179 0.000 2.369 257 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 257 Y C 0.572 176.563 175.900 0.152 0.000 0.961 257 Y CA -0.964 57.242 58.100 0.176 0.000 1.186 257 Y CB 1.733 40.159 38.460 -0.056 0.000 1.139 257 Y HN 0.567 nan 8.280 nan 0.000 0.494 258 V N 2.214 122.263 119.914 0.224 0.000 2.628 258 V HA 0.610 4.730 4.120 -0.000 0.000 0.306 258 V C -0.671 175.423 176.094 0.001 0.000 1.045 258 V CA -1.232 61.142 62.300 0.123 0.000 0.905 258 V CB 2.005 33.859 31.823 0.053 0.000 0.997 258 V HN 0.662 nan 8.190 nan 0.000 0.436 259 L N 4.280 125.495 121.223 -0.014 0.000 2.360 259 L HA 0.508 4.848 4.340 -0.000 0.000 0.265 259 L C 1.626 178.477 176.870 -0.032 0.000 1.066 259 L CA -0.265 54.507 54.840 -0.113 0.000 0.929 259 L CB 0.998 42.999 42.059 -0.097 0.000 1.306 259 L HN 0.938 nan 8.230 nan 0.000 0.434 260 A N 2.383 125.191 122.820 -0.019 0.000 2.032 260 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 260 A C 2.105 179.693 177.584 0.007 0.000 1.165 260 A CA 1.872 53.911 52.037 0.004 0.000 0.645 260 A CB -0.461 18.550 19.000 0.020 0.000 0.807 260 A HN 0.794 nan 8.150 nan 0.000 0.453 261 G N -1.872 106.930 108.800 0.003 0.000 2.776 261 G HA2 0.273 4.232 3.960 -0.000 0.000 0.209 261 G HA3 0.273 4.232 3.960 -0.000 0.000 0.209 261 G C 0.697 175.609 174.900 0.019 0.000 1.145 261 G CA 1.191 46.301 45.100 0.016 0.000 0.791 261 G HN 0.854 nan 8.290 nan 0.000 0.530 262 E N -0.452 119.757 120.200 0.016 0.000 3.575 262 E HA 0.478 4.828 4.350 -0.000 0.000 0.201 262 E C 0.904 177.511 176.600 0.013 0.000 0.999 262 E CA 0.128 56.543 56.400 0.024 0.000 1.315 262 E CB -0.707 29.019 29.700 0.042 0.000 1.146 262 E HN 1.296 nan 8.360 nan 0.000 0.453 263 G N 1.355 110.159 108.800 0.007 0.000 2.246 263 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.273 263 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.273 263 G C 0.546 175.441 174.900 -0.009 0.000 1.055 263 G CA 0.233 45.332 45.100 -0.002 0.000 0.851 263 G HN 1.131 nan 8.290 nan 0.000 0.500 264 N N -2.379 116.319 118.700 -0.003 0.000 2.727 264 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 264 N C 0.814 176.315 175.510 -0.015 0.000 1.048 264 N CA 2.133 55.180 53.050 -0.005 0.000 0.714 264 N CB -1.531 36.951 38.487 -0.009 0.000 0.959 264 N HN 1.678 nan 8.380 nan 0.000 0.544 265 K N -0.274 120.120 120.400 -0.010 0.000 2.447 265 K HA 0.622 4.942 4.320 -0.000 0.000 0.281 265 K C 0.762 177.316 176.600 -0.077 0.000 1.031 265 K CA 0.459 56.701 56.287 -0.075 0.000 1.019 265 K CB 0.277 32.748 32.500 -0.047 0.000 0.918 265 K HN 0.549 nan 8.250 nan 0.000 0.476 266 A N 2.096 124.791 122.820 -0.207 0.000 2.304 266 A HA 0.913 5.233 4.320 -0.000 0.000 0.301 266 A C -0.760 176.612 177.584 -0.353 0.000 1.132 266 A CA -0.439 51.525 52.037 -0.123 0.000 0.819 266 A CB 0.240 19.190 19.000 -0.083 0.000 1.094 266 A HN 0.734 nan 8.150 nan 0.000 0.492 267 F N -0.506 119.485 119.950 0.069 0.000 2.613 267 F HA 0.527 5.054 4.527 -0.000 0.000 0.310 267 F C 0.739 176.666 175.800 0.212 0.000 1.085 267 F CA -0.235 57.845 58.000 0.135 0.000 0.945 267 F CB 2.423 41.542 39.000 0.199 0.000 1.298 267 F HN 0.689 nan 8.300 nan 0.000 0.455 268 T N -2.440 112.338 114.554 0.374 0.000 2.927 268 T HA 0.318 4.668 4.350 -0.000 0.000 0.281 268 T C 1.139 176.030 174.700 0.317 0.000 0.998 268 T CA 0.001 62.282 62.100 0.301 0.000 1.019 268 T CB 1.469 70.429 68.868 0.154 0.000 1.061 268 T HN 0.719 nan 8.240 nan 0.000 0.518 269 S N 1.278 117.150 115.700 0.287 0.000 2.381 269 S HA -0.287 4.183 4.470 -0.000 0.000 0.230 269 S C 1.582 176.160 174.600 -0.038 0.000 1.052 269 S CA 1.786 60.043 58.200 0.096 0.000 1.068 269 S CB -0.900 62.343 63.200 0.072 0.000 0.918 269 S HN 0.839 nan 8.310 nan 0.000 0.448 270 E N 1.463 121.586 120.200 -0.129 0.000 2.047 270 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 270 E C 2.279 178.894 176.600 0.025 0.000 0.987 270 E CA 1.346 57.584 56.400 -0.269 0.000 0.799 270 E CB -0.304 29.095 29.700 -0.501 0.000 0.752 270 E HN 0.717 nan 8.360 nan 0.000 0.449 271 E N -0.202 120.109 120.200 0.184 0.000 2.085 271 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 271 E C 1.773 178.628 176.600 0.425 0.000 0.994 271 E CA 0.872 57.487 56.400 0.358 0.000 0.801 271 E CB -0.191 29.739 29.700 0.383 0.000 0.743 271 E HN 0.186 nan 8.360 nan 0.000 0.453 272 F N 1.478 121.524 119.950 0.160 0.000 2.234 272 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 272 F C 2.320 178.113 175.800 -0.012 0.000 1.087 272 F CA 1.312 59.292 58.000 -0.033 0.000 1.340 272 F CB -0.342 38.517 39.000 -0.235 0.000 1.031 272 F HN -0.121 nan 8.300 nan 0.000 0.500 273 T N -0.845 113.671 114.554 -0.064 0.000 2.746 273 T HA -0.196 4.153 4.350 -0.000 0.000 0.267 273 T C 1.762 176.360 174.700 -0.170 0.000 1.039 273 T CA 1.739 63.730 62.100 -0.183 0.000 1.142 273 T CB -0.388 68.410 68.868 -0.118 0.000 0.866 273 T HN 0.335 nan 8.240 nan 0.000 0.444 274 H N -0.437 118.677 119.070 0.074 0.000 2.495 274 H HA 0.098 4.654 4.556 -0.000 0.000 0.287 274 H C 1.960 177.307 175.328 0.032 0.000 1.033 274 H CA 0.552 56.639 56.048 0.065 0.000 1.307 274 H CB -0.452 29.390 29.762 0.132 0.000 1.401 274 H HN 0.379 nan 8.280 nan 0.000 0.555 275 F N 1.549 121.479 119.950 -0.034 0.000 2.146 275 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 275 F C 2.086 177.733 175.800 -0.255 0.000 1.096 275 F CA 0.912 58.828 58.000 -0.139 0.000 1.275 275 F CB -0.572 38.223 39.000 -0.342 0.000 1.008 275 F HN -0.031 nan 8.300 nan 0.000 0.480 276 L N 0.191 121.090 121.223 -0.540 0.000 2.093 276 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 276 L C 2.536 179.203 176.870 -0.339 0.000 1.085 276 L CA 1.773 56.270 54.840 -0.572 0.000 0.755 276 L CB -0.951 40.802 42.059 -0.510 0.000 0.904 276 L HN 0.263 nan 8.230 nan 0.000 0.435 277 E N 0.383 120.463 120.200 -0.200 0.000 2.058 277 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 277 E C 2.013 178.553 176.600 -0.101 0.000 0.997 277 E CA 1.249 57.591 56.400 -0.097 0.000 0.801 277 E CB 0.137 29.852 29.700 0.026 0.000 0.746 277 E HN 0.342 nan 8.360 nan 0.000 0.450 278 E N 0.659 120.791 120.200 -0.114 0.000 2.118 278 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 278 E C 2.290 178.807 176.600 -0.140 0.000 0.992 278 E CA 0.829 57.165 56.400 -0.106 0.000 0.804 278 E CB -0.276 29.378 29.700 -0.078 0.000 0.741 278 E HN 0.424 nan 8.360 nan 0.000 0.458 279 L N 0.753 121.841 121.223 -0.225 0.000 2.083 279 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 279 L C 2.558 179.409 176.870 -0.032 0.000 1.083 279 L CA 1.732 56.498 54.840 -0.122 0.000 0.752 279 L CB -0.952 40.972 42.059 -0.226 0.000 0.899 279 L HN 0.208 nan 8.230 nan 0.000 0.433 280 T N -3.626 110.880 114.554 -0.080 0.000 3.098 280 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 280 T C 1.710 176.384 174.700 -0.044 0.000 1.145 280 T CA 0.569 62.642 62.100 -0.046 0.000 1.092 280 T CB -0.031 68.797 68.868 -0.067 0.000 0.908 280 T HN 0.156 nan 8.240 nan 0.000 0.526 281 K N 1.178 121.539 120.400 -0.066 0.000 2.168 281 K HA 0.175 4.495 4.320 -0.000 0.000 0.201 281 K C 2.536 179.063 176.600 -0.121 0.000 1.049 281 K CA 0.802 57.043 56.287 -0.077 0.000 0.974 281 K CB -0.252 32.205 32.500 -0.073 0.000 0.792 281 K HN 0.529 nan 8.250 nan 0.000 0.463 282 Q N -0.550 119.141 119.800 -0.182 0.000 2.187 282 Q HA -0.027 4.312 4.340 -0.000 0.000 0.199 282 Q C -0.001 175.648 176.000 -0.585 0.000 0.957 282 Q CA 1.084 56.649 55.803 -0.396 0.000 0.857 282 Q CB 0.087 28.527 28.738 -0.497 0.000 0.929 282 Q HN 0.171 nan 8.270 nan 0.000 0.453 283 Y N -0.242 120.035 120.300 -0.038 0.000 2.524 283 Y HA 0.281 4.831 4.550 -0.000 0.000 0.344 283 Y C -2.102 173.780 175.900 -0.029 0.000 1.012 283 Y CA -3.108 54.978 58.100 -0.024 0.000 1.068 283 Y CB 1.200 39.652 38.460 -0.013 0.000 1.249 283 Y HN -0.126 nan 8.280 nan 0.000 0.468 284 P HA 0.140 nan 4.420 nan 0.000 0.225 284 P C -0.496 176.836 177.300 0.053 0.000 1.768 284 P CA 0.545 63.687 63.100 0.070 0.000 0.943 284 P CB -0.575 31.162 31.700 0.061 0.000 1.936 285 I N 1.567 122.165 120.570 0.047 0.000 2.363 285 I HA 0.009 4.179 4.170 -0.000 0.000 0.292 285 I C 1.698 177.803 176.117 -0.020 0.000 1.075 285 I CA -0.336 60.969 61.300 0.008 0.000 1.333 285 I CB 1.388 39.381 38.000 -0.011 0.000 1.415 285 I HN -0.033 nan 8.210 nan 0.000 0.502 286 V N 1.614 121.513 119.914 -0.024 0.000 3.578 286 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 286 V C 0.489 176.555 176.094 -0.048 0.000 1.376 286 V CA -0.001 62.278 62.300 -0.036 0.000 1.083 286 V CB 0.213 32.017 31.823 -0.031 0.000 0.911 286 V HN 0.637 nan 8.190 nan 0.000 0.433 287 S N 0.162 115.832 115.700 -0.051 0.000 2.566 287 S HA 0.787 5.257 4.470 -0.000 0.000 0.273 287 S C -1.265 173.294 174.600 -0.067 0.000 1.157 287 S CA -0.489 57.677 58.200 -0.057 0.000 0.938 287 S CB 1.647 64.817 63.200 -0.049 0.000 1.087 287 S HN 0.346 nan 8.310 nan 0.000 0.474 288 I N 3.488 124.018 120.570 -0.066 0.000 2.497 288 I HA 0.368 4.538 4.170 -0.000 0.000 0.284 288 I C -0.271 175.823 176.117 -0.038 0.000 1.060 288 I CA -0.439 60.819 61.300 -0.069 0.000 1.071 288 I CB 1.874 39.823 38.000 -0.084 0.000 1.216 288 I HN 0.623 nan 8.210 nan 0.000 0.442 289 E N 6.270 126.449 120.200 -0.035 0.000 2.249 289 E HA 0.127 4.477 4.350 -0.000 0.000 0.280 289 E C -0.735 175.877 176.600 0.020 0.000 1.016 289 E CA -0.413 55.977 56.400 -0.015 0.000 0.830 289 E CB 0.805 30.492 29.700 -0.021 0.000 1.081 289 E HN 0.479 nan 8.360 nan 0.000 0.395 290 D N 3.281 123.715 120.400 0.056 0.000 2.890 290 D HA -0.167 4.473 4.640 -0.000 0.000 0.226 290 D C 0.648 177.018 176.300 0.116 0.000 1.207 290 D CA 1.033 55.124 54.000 0.152 0.000 0.764 290 D CB -0.950 39.875 40.800 0.041 0.000 0.948 290 D HN 0.758 nan 8.370 nan 0.000 0.404 291 G N -0.513 108.359 108.800 0.120 0.000 2.650 291 G HA2 0.226 4.186 3.960 -0.000 0.000 0.214 291 G HA3 0.226 4.186 3.960 -0.000 0.000 0.214 291 G C 0.809 175.587 174.900 -0.202 0.000 1.136 291 G CA 0.281 45.383 45.100 0.005 0.000 0.789 291 G HN 0.404 nan 8.290 nan 0.000 0.536 292 L N -1.457 119.428 121.223 -0.564 0.000 2.322 292 L HA 0.369 4.709 4.340 -0.000 0.000 0.252 292 L C -0.903 175.756 176.870 -0.352 0.000 1.055 292 L CA -1.236 53.160 54.840 -0.739 0.000 0.849 292 L CB 1.838 43.175 42.059 -1.202 0.000 1.446 292 L HN -0.104 nan 8.230 nan 0.000 0.416 293 D N 0.131 120.404 120.400 -0.213 0.000 2.449 293 D HA -0.069 4.571 4.640 -0.000 0.000 0.236 293 D C 1.151 177.443 176.300 -0.014 0.000 1.149 293 D CA 0.270 54.111 54.000 -0.265 0.000 0.878 293 D CB 0.898 41.170 40.800 -0.879 0.000 1.198 293 D HN 0.612 nan 8.370 nan 0.000 0.446 294 E N 0.772 120.988 120.200 0.027 0.000 2.331 294 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 294 E C 0.710 177.440 176.600 0.216 0.000 1.008 294 E CA 0.939 57.397 56.400 0.097 0.000 0.843 294 E CB 0.003 29.739 29.700 0.060 0.000 0.761 294 E HN 0.222 nan 8.360 nan 0.000 0.507 295 S N 0.310 116.127 115.700 0.196 0.000 2.559 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.226 295 S C 0.244 175.064 174.600 0.368 0.000 1.000 295 S CA -0.209 58.192 58.200 0.334 0.000 0.948 295 S CB 0.480 63.785 63.200 0.175 0.000 0.870 295 S HN 0.169 nan 8.310 nan 0.000 0.497 296 D N 0.778 121.284 120.400 0.178 0.000 2.885 296 D HA 0.067 4.707 4.640 -0.000 0.000 0.234 296 D C 0.289 176.755 176.300 0.278 0.000 1.129 296 D CA -0.350 53.717 54.000 0.111 0.000 0.991 296 D CB -0.346 40.378 40.800 -0.127 0.000 1.137 296 D HN 0.286 nan 8.370 nan 0.000 0.459 297 W N 0.389 121.779 121.300 0.150 0.000 2.342 297 W HA -0.126 4.534 4.660 -0.000 0.000 0.297 297 W C 1.919 178.542 176.519 0.173 0.000 1.213 297 W CA 0.759 58.221 57.345 0.195 0.000 1.251 297 W CB -0.392 29.142 29.460 0.124 0.000 1.136 297 W HN 0.234 nan 8.180 nan 0.000 0.526 298 D N -1.294 119.306 120.400 0.334 0.000 2.144 298 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 298 D C 2.462 178.869 176.300 0.178 0.000 0.984 298 D CA 1.863 55.998 54.000 0.225 0.000 0.834 298 D CB -0.778 40.119 40.800 0.162 0.000 0.955 298 D HN 0.126 nan 8.370 nan 0.000 0.465 299 G N -0.818 108.051 108.800 0.116 0.000 2.403 299 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 299 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 299 G C 1.307 176.217 174.900 0.017 0.000 1.154 299 G CA 0.039 45.151 45.100 0.019 0.000 0.784 299 G HN 0.181 nan 8.290 nan 0.000 0.538 300 F N 1.858 121.806 119.950 -0.002 0.000 2.293 300 F HA 0.114 4.641 4.527 -0.000 0.000 0.300 300 F C 2.890 178.677 175.800 -0.022 0.000 1.086 300 F CA 0.578 58.530 58.000 -0.079 0.000 1.375 300 F CB -0.165 38.685 39.000 -0.251 0.000 1.045 300 F HN 0.239 nan 8.300 nan 0.000 0.516 301 A N -1.302 121.658 122.820 0.234 0.000 1.930 301 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 301 A C 2.043 179.720 177.584 0.155 0.000 1.175 301 A CA 1.395 53.541 52.037 0.182 0.000 0.627 301 A CB -1.291 17.828 19.000 0.198 0.000 0.815 301 A HN 0.484 nan 8.150 nan 0.000 0.443 302 Y N -0.027 120.299 120.300 0.044 0.000 2.286 302 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 302 Y C 2.459 178.338 175.900 -0.034 0.000 1.124 302 Y CA 2.026 60.130 58.100 0.006 0.000 1.178 302 Y CB -0.211 38.246 38.460 -0.005 0.000 1.010 302 Y HN 0.440 nan 8.280 nan 0.000 0.536 303 Q N -0.824 119.047 119.800 0.117 0.000 2.172 303 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 303 Q C 1.766 177.740 176.000 -0.044 0.000 0.964 303 Q CA 1.801 57.602 55.803 -0.002 0.000 0.855 303 Q CB 0.002 28.726 28.738 -0.023 0.000 0.918 303 Q HN 0.409 nan 8.270 nan 0.000 0.444 304 T N 0.506 115.064 114.554 0.008 0.000 2.951 304 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 304 T C 1.527 176.188 174.700 -0.065 0.000 1.073 304 T CA 1.235 63.325 62.100 -0.016 0.000 1.134 304 T CB -0.025 68.853 68.868 0.017 0.000 0.884 304 T HN 0.257 nan 8.240 nan 0.000 0.479 305 K N 0.749 121.087 120.400 -0.103 0.000 2.167 305 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 305 K C 1.935 178.430 176.600 -0.174 0.000 1.052 305 K CA 0.657 56.863 56.287 -0.134 0.000 0.956 305 K CB 0.085 32.489 32.500 -0.160 0.000 0.735 305 K HN 0.143 nan 8.250 nan 0.000 0.451 306 V N 0.982 120.750 119.914 -0.243 0.000 2.725 306 V HA -0.063 4.057 4.120 -0.000 0.000 0.247 306 V C 1.762 177.787 176.094 -0.114 0.000 1.058 306 V CA 1.085 63.265 62.300 -0.200 0.000 1.080 306 V CB 0.065 31.719 31.823 -0.281 0.000 0.713 306 V HN 0.276 nan 8.190 nan 0.000 0.465 307 L N -0.569 120.589 121.223 -0.109 0.000 2.781 307 L HA 0.348 4.688 4.340 -0.000 0.000 0.245 307 L C 2.368 179.191 176.870 -0.079 0.000 1.118 307 L CA 0.711 55.500 54.840 -0.084 0.000 0.918 307 L CB -0.408 41.598 42.059 -0.088 0.000 1.246 307 L HN 0.355 nan 8.230 nan 0.000 0.526 308 G N 0.637 109.388 108.800 -0.081 0.000 2.469 308 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 308 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 308 G C 1.038 175.889 174.900 -0.081 0.000 1.136 308 G CA 1.170 46.220 45.100 -0.083 0.000 0.759 308 G HN 0.278 nan 8.290 nan 0.000 0.562 309 D N 0.195 120.554 120.400 -0.068 0.000 2.224 309 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 309 D C 2.235 178.501 176.300 -0.057 0.000 0.965 309 D CA 0.889 54.854 54.000 -0.059 0.000 0.852 309 D CB 0.030 40.801 40.800 -0.048 0.000 0.947 309 D HN 0.365 nan 8.370 nan 0.000 0.494 310 K N -0.797 119.569 120.400 -0.058 0.000 2.380 310 K HA 0.221 4.541 4.320 -0.000 0.000 0.198 310 K C -0.122 176.443 176.600 -0.057 0.000 1.070 310 K CA -0.070 56.185 56.287 -0.052 0.000 1.040 310 K CB 1.630 34.102 32.500 -0.046 0.000 0.903 310 K HN -0.020 nan 8.250 nan 0.000 0.549 311 I N 1.022 121.553 120.570 -0.067 0.000 2.545 311 I HA 0.100 4.270 4.170 -0.000 0.000 0.292 311 I C -0.424 175.644 176.117 -0.081 0.000 1.040 311 I CA -0.721 60.537 61.300 -0.069 0.000 1.068 311 I CB 2.002 39.959 38.000 -0.071 0.000 1.251 311 I HN -0.077 nan 8.210 nan 0.000 0.424 312 Q N 5.928 125.680 119.800 -0.079 0.000 2.286 312 Q HA 0.349 4.689 4.340 -0.000 0.000 0.265 312 Q C -1.405 174.543 176.000 -0.086 0.000 1.080 312 Q CA -0.067 55.681 55.803 -0.091 0.000 0.906 312 Q CB 0.487 29.177 28.738 -0.079 0.000 1.227 312 Q HN 0.613 nan 8.270 nan 0.000 0.409 313 L N 5.670 126.831 121.223 -0.103 0.000 2.288 313 L HA 0.321 4.661 4.340 -0.000 0.000 0.283 313 L C -0.703 176.114 176.870 -0.089 0.000 1.072 313 L CA -0.852 53.942 54.840 -0.077 0.000 0.862 313 L CB 0.950 42.972 42.059 -0.062 0.000 1.245 313 L HN 0.454 nan 8.230 nan 0.000 0.432 314 V N 1.864 121.741 119.914 -0.062 0.000 2.530 314 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 314 V C 0.958 176.995 176.094 -0.094 0.000 1.048 314 V CA -0.453 61.820 62.300 -0.045 0.000 0.997 314 V CB 1.182 32.989 31.823 -0.027 0.000 0.987 314 V HN 0.784 nan 8.190 nan 0.000 0.477 315 G N 2.155 110.903 108.800 -0.086 0.000 2.329 315 G HA2 0.426 4.386 3.960 -0.000 0.000 0.309 315 G HA3 0.426 4.386 3.960 -0.000 0.000 0.309 315 G C -0.046 174.770 174.900 -0.140 0.000 1.110 315 G CA -0.149 44.738 45.100 -0.355 0.000 0.923 315 G HN 0.764 nan 8.290 nan 0.000 0.430 316 D N 1.280 121.581 120.400 -0.165 0.000 2.999 316 D HA -0.030 4.609 4.640 -0.000 0.000 0.273 316 D C 1.503 177.768 176.300 -0.059 0.000 1.485 316 D CA 0.295 54.262 54.000 -0.056 0.000 1.101 316 D CB 0.389 41.174 40.800 -0.026 0.000 1.109 316 D HN 0.203 nan 8.370 nan 0.000 0.368 317 D N 0.300 120.659 120.400 -0.068 0.000 2.264 317 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 317 D C 2.078 178.330 176.300 -0.079 0.000 0.966 317 D CA 0.245 54.223 54.000 -0.037 0.000 0.864 317 D CB -0.018 40.772 40.800 -0.017 0.000 0.933 317 D HN 0.173 nan 8.370 nan 0.000 0.499 318 L N -0.293 120.771 121.223 -0.264 0.000 2.083 318 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 318 L C 1.318 177.945 176.870 -0.405 0.000 1.083 318 L CA 1.683 56.213 54.840 -0.517 0.000 0.752 318 L CB -0.233 41.093 42.059 -1.222 0.000 0.899 318 L HN -0.121 nan 8.230 nan 0.000 0.433 319 F N -1.540 118.368 119.950 -0.070 0.000 2.746 319 F HA 0.264 4.791 4.527 -0.000 0.000 0.313 319 F C 1.336 177.146 175.800 0.016 0.000 1.095 319 F CA 0.034 58.026 58.000 -0.014 0.000 1.224 319 F CB -0.663 38.304 39.000 -0.056 0.000 1.060 319 F HN -0.113 nan 8.300 nan 0.000 0.584 320 V N -0.429 119.578 119.914 0.155 0.000 4.842 320 V HA -0.388 3.732 4.120 -0.000 0.000 0.241 320 V C 0.478 176.638 176.094 0.110 0.000 0.638 320 V CA 0.700 63.066 62.300 0.108 0.000 0.729 320 V CB -3.288 28.591 31.823 0.094 0.000 0.619 320 V HN 0.568 nan 8.190 nan 0.000 0.925 321 T N -1.357 113.269 114.554 0.120 0.000 3.897 321 T HA -0.278 4.072 4.350 -0.000 0.000 0.353 321 T C 0.259 174.999 174.700 0.066 0.000 0.758 321 T CA 1.523 63.671 62.100 0.080 0.000 1.883 321 T CB -1.656 67.248 68.868 0.061 0.000 1.849 321 T HN 1.239 nan 8.240 nan 0.000 0.791 322 N N 0.442 119.192 118.700 0.083 0.000 2.444 322 N HA 0.269 5.008 4.740 -0.000 0.000 0.262 322 N C 1.192 176.712 175.510 0.016 0.000 0.974 322 N CA -0.134 52.952 53.050 0.059 0.000 0.933 322 N CB 1.458 39.997 38.487 0.087 0.000 1.137 322 N HN 0.138 nan 8.380 nan 0.000 0.498 323 T N 3.267 117.815 114.554 -0.009 0.000 2.699 323 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 323 T C 1.573 176.246 174.700 -0.046 0.000 1.036 323 T CA 1.500 63.572 62.100 -0.047 0.000 1.147 323 T CB 0.149 68.996 68.868 -0.036 0.000 0.862 323 T HN 0.547 nan 8.240 nan 0.000 0.446 324 K N 0.422 120.816 120.400 -0.010 0.000 2.002 324 K HA -0.007 4.312 4.320 -0.000 0.000 0.209 324 K C 2.280 178.898 176.600 0.029 0.000 1.048 324 K CA 1.341 57.629 56.287 0.000 0.000 0.930 324 K CB -0.362 32.144 32.500 0.010 0.000 0.714 324 K HN 0.340 nan 8.250 nan 0.000 0.438 325 I N 1.006 121.628 120.570 0.086 0.000 2.226 325 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 325 I C 2.396 178.628 176.117 0.192 0.000 1.100 325 I CA 0.693 62.131 61.300 0.229 0.000 1.374 325 I CB -0.294 37.909 38.000 0.339 0.000 1.057 325 I HN 0.126 nan 8.210 nan 0.000 0.413 326 L N 1.313 122.469 121.223 -0.112 0.000 2.079 326 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 326 L C 2.440 179.054 176.870 -0.426 0.000 1.081 326 L CA 1.895 56.358 54.840 -0.628 0.000 0.752 326 L CB -0.763 40.940 42.059 -0.594 0.000 0.896 326 L HN 0.112 nan 8.230 nan 0.000 0.433 327 K N -0.887 119.390 120.400 -0.205 0.000 2.032 327 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 327 K C 2.015 178.583 176.600 -0.053 0.000 1.048 327 K CA 1.491 57.689 56.287 -0.148 0.000 0.927 327 K CB -0.050 32.398 32.500 -0.087 0.000 0.712 327 K HN 0.300 nan 8.250 nan 0.000 0.441 328 E N -0.088 120.153 120.200 0.068 0.000 2.038 328 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 328 E C 2.033 178.841 176.600 0.347 0.000 1.000 328 E CA 1.461 57.979 56.400 0.197 0.000 0.803 328 E CB -0.626 29.204 29.700 0.217 0.000 0.750 328 E HN 0.547 nan 8.360 nan 0.000 0.448 329 G N 1.320 110.370 108.800 0.418 0.000 2.469 329 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.219 329 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.219 329 G C 1.793 176.764 174.900 0.119 0.000 1.150 329 G CA 0.979 46.254 45.100 0.292 0.000 0.763 329 G HN 0.238 nan 8.290 nan 0.000 0.561 330 I N 0.487 120.985 120.570 -0.121 0.000 2.226 330 I HA -0.154 4.015 4.170 -0.000 0.000 0.245 330 I C 2.718 178.831 176.117 -0.006 0.000 1.100 330 I CA 1.270 62.458 61.300 -0.186 0.000 1.374 330 I CB -0.230 37.524 38.000 -0.409 0.000 1.057 330 I HN 0.261 nan 8.210 nan 0.000 0.413 331 E N 0.596 120.809 120.200 0.022 0.000 2.208 331 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 331 E C 1.567 178.227 176.600 0.100 0.000 0.988 331 E CA 0.605 57.036 56.400 0.051 0.000 0.828 331 E CB 0.111 29.836 29.700 0.041 0.000 0.763 331 E HN 0.332 nan 8.360 nan 0.000 0.478 332 K N -0.153 120.345 120.400 0.164 0.000 2.404 332 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 332 K C 0.852 177.554 176.600 0.171 0.000 1.023 332 K CA 0.510 56.916 56.287 0.198 0.000 1.094 332 K CB 0.676 33.377 32.500 0.334 0.000 0.841 332 K HN 0.212 nan 8.250 nan 0.000 0.523 333 G N 2.413 111.307 108.800 0.156 0.000 2.295 333 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.287 333 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.287 333 G C -0.069 174.920 174.900 0.148 0.000 1.055 333 G CA -0.162 45.028 45.100 0.151 0.000 0.922 333 G HN 0.165 nan 8.290 nan 0.000 0.503 334 I N 0.478 121.153 120.570 0.175 0.000 2.315 334 I HA 0.614 4.784 4.170 -0.000 0.000 0.291 334 I C 1.169 177.360 176.117 0.124 0.000 1.006 334 I CA 0.361 61.708 61.300 0.079 0.000 1.265 334 I CB 0.003 37.939 38.000 -0.107 0.000 1.387 334 I HN 1.499 nan 8.210 nan 0.000 0.475 335 A N 6.521 129.329 122.820 -0.020 0.000 6.507 335 A HA -0.261 4.059 4.320 -0.000 0.000 0.242 335 A C 0.447 177.810 177.584 -0.368 0.000 2.201 335 A CA 1.205 53.175 52.037 -0.112 0.000 0.699 335 A CB -1.082 17.853 19.000 -0.108 0.000 0.971 335 A HN 1.097 nan 8.150 nan 0.000 0.369 336 N N -1.888 116.445 118.700 -0.612 0.000 2.073 336 N HA 0.465 5.205 4.740 -0.000 0.000 0.227 336 N C -0.366 174.647 175.510 -0.829 0.000 1.367 336 N CA 1.029 53.334 53.050 -1.243 0.000 0.775 336 N CB 0.698 38.819 38.487 -0.610 0.000 1.234 336 N HN 1.632 nan 8.380 nan 0.000 0.512 337 S N -0.159 115.355 115.700 -0.310 0.000 2.596 337 S HA 0.732 5.202 4.470 -0.000 0.000 0.270 337 S C -2.048 172.659 174.600 0.178 0.000 1.155 337 S CA -0.793 57.399 58.200 -0.014 0.000 0.827 337 S CB 1.133 64.297 63.200 -0.060 0.000 1.130 337 S HN 0.279 nan 8.310 nan 0.000 0.467 338 I N 2.617 123.281 120.570 0.156 0.000 2.656 338 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 338 I C -1.844 174.325 176.117 0.087 0.000 1.144 338 I CA -1.046 60.366 61.300 0.187 0.000 1.038 338 I CB 1.641 39.741 38.000 0.167 0.000 1.244 338 I HN 0.676 nan 8.210 nan 0.000 0.420 339 L N 8.252 129.520 121.223 0.074 0.000 2.281 339 L HA 0.438 4.778 4.340 -0.000 0.000 0.285 339 L C -0.670 176.209 176.870 0.016 0.000 1.074 339 L CA -0.128 54.727 54.840 0.026 0.000 0.817 339 L CB 0.775 42.845 42.059 0.019 0.000 1.168 339 L HN 0.356 nan 8.230 nan 0.000 0.434 340 I N 5.800 126.356 120.570 -0.023 0.000 2.301 340 I HA 0.248 4.418 4.170 -0.000 0.000 0.292 340 I C -0.069 175.970 176.117 -0.130 0.000 1.046 340 I CA -0.215 61.055 61.300 -0.051 0.000 1.282 340 I CB 0.402 38.369 38.000 -0.056 0.000 1.409 340 I HN 0.565 nan 8.210 nan 0.000 0.484 341 K N 6.657 126.993 120.400 -0.106 0.000 2.559 341 K HA 0.258 4.578 4.320 -0.000 0.000 0.249 341 K C 0.623 177.193 176.600 -0.050 0.000 0.958 341 K CA -0.550 55.625 56.287 -0.186 0.000 0.901 341 K CB 1.243 33.703 32.500 -0.068 0.000 1.124 341 K HN 0.341 nan 8.250 nan 0.000 0.437 342 F N 1.213 121.178 119.950 0.025 0.000 2.408 342 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 342 F C 1.469 177.281 175.800 0.020 0.000 1.090 342 F CA 0.635 58.647 58.000 0.020 0.000 1.427 342 F CB -0.839 38.170 39.000 0.015 0.000 1.070 342 F HN 0.480 nan 8.300 nan 0.000 0.549 343 N N 0.999 120.033 118.700 0.556 0.000 2.467 343 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 343 N C 1.263 176.868 175.510 0.158 0.000 1.106 343 N CA 0.542 53.771 53.050 0.300 0.000 0.892 343 N CB -0.373 38.281 38.487 0.278 0.000 0.969 343 N HN 0.572 nan 8.380 nan 0.000 0.454 344 Q N -0.388 119.493 119.800 0.135 0.000 2.302 344 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 344 Q C 1.286 177.338 176.000 0.086 0.000 0.936 344 Q CA 0.586 56.444 55.803 0.091 0.000 0.886 344 Q CB 0.342 29.124 28.738 0.073 0.000 0.986 344 Q HN 0.321 nan 8.270 nan 0.000 0.487 345 I N -1.748 118.882 120.570 0.100 0.000 3.039 345 I HA 0.175 4.345 4.170 -0.000 0.000 0.270 345 I C 1.206 177.367 176.117 0.074 0.000 1.150 345 I CA 1.552 62.901 61.300 0.081 0.000 1.448 345 I CB 0.827 38.873 38.000 0.078 0.000 1.197 345 I HN 0.199 nan 8.210 nan 0.000 0.450 346 G N -0.122 108.731 108.800 0.089 0.000 2.699 346 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.198 346 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.198 346 G C 0.390 175.313 174.900 0.037 0.000 1.033 346 G CA 0.237 45.374 45.100 0.062 0.000 0.728 346 G HN 0.824 nan 8.290 nan 0.000 0.484 347 S N -0.558 115.169 115.700 0.045 0.000 2.661 347 S HA 0.744 5.214 4.470 -0.000 0.000 0.285 347 S C 0.700 175.324 174.600 0.039 0.000 1.138 347 S CA 0.084 58.294 58.200 0.018 0.000 0.855 347 S CB 2.048 65.259 63.200 0.018 0.000 1.136 347 S HN 1.097 nan 8.310 nan 0.000 0.484 348 L N 1.352 122.582 121.223 0.011 0.000 2.109 348 L HA 0.116 4.455 4.340 -0.000 0.000 0.207 348 L C 2.353 179.246 176.870 0.037 0.000 1.086 348 L CA 2.270 57.133 54.840 0.038 0.000 0.760 348 L CB -1.371 40.691 42.059 0.004 0.000 0.910 348 L HN 0.957 nan 8.230 nan 0.000 0.437 349 T N -0.458 114.107 114.554 0.018 0.000 2.746 349 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 349 T C 1.676 176.386 174.700 0.017 0.000 1.039 349 T CA 1.803 63.909 62.100 0.011 0.000 1.142 349 T CB -0.200 68.672 68.868 0.006 0.000 0.866 349 T HN 0.460 nan 8.240 nan 0.000 0.444 350 E N 0.403 120.619 120.200 0.027 0.000 2.106 350 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 350 E C 2.418 179.040 176.600 0.036 0.000 0.984 350 E CA 1.230 57.646 56.400 0.028 0.000 0.806 350 E CB -0.163 29.559 29.700 0.036 0.000 0.750 350 E HN 0.378 nan 8.360 nan 0.000 0.458 351 T N 1.501 116.093 114.554 0.062 0.000 2.701 351 T HA -0.093 4.257 4.350 -0.000 0.000 0.263 351 T C 1.930 176.654 174.700 0.041 0.000 1.040 351 T CA 0.750 62.895 62.100 0.075 0.000 1.147 351 T CB -0.204 68.753 68.868 0.149 0.000 0.865 351 T HN 0.086 nan 8.240 nan 0.000 0.426 352 L N 0.794 122.038 121.223 0.035 0.000 2.187 352 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 352 L C 2.917 179.785 176.870 -0.004 0.000 1.100 352 L CA 1.009 55.858 54.840 0.014 0.000 0.765 352 L CB -0.601 41.461 42.059 0.004 0.000 0.904 352 L HN 0.260 nan 8.230 nan 0.000 0.437 353 A N -0.158 122.660 122.820 -0.005 0.000 1.929 353 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 353 A C 2.535 180.098 177.584 -0.034 0.000 1.176 353 A CA 1.421 53.446 52.037 -0.019 0.000 0.628 353 A CB -0.485 18.505 19.000 -0.016 0.000 0.816 353 A HN 0.377 nan 8.150 nan 0.000 0.444 354 A N 0.115 122.920 122.820 -0.026 0.000 1.898 354 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 354 A C 2.073 179.625 177.584 -0.054 0.000 1.181 354 A CA 1.404 53.412 52.037 -0.047 0.000 0.620 354 A CB -0.592 18.393 19.000 -0.025 0.000 0.819 354 A HN 0.475 nan 8.150 nan 0.000 0.442 355 I N -0.417 120.135 120.570 -0.029 0.000 2.286 355 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 355 I C 2.535 178.632 176.117 -0.034 0.000 1.115 355 I CA 1.879 63.164 61.300 -0.025 0.000 1.392 355 I CB -0.220 37.775 38.000 -0.009 0.000 1.065 355 I HN 0.384 nan 8.210 nan 0.000 0.418 356 K N 1.153 121.531 120.400 -0.037 0.000 2.057 356 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 356 K C 2.318 178.881 176.600 -0.061 0.000 1.050 356 K CA 1.422 57.684 56.287 -0.042 0.000 0.935 356 K CB -0.088 32.389 32.500 -0.038 0.000 0.715 356 K HN 0.179 nan 8.250 nan 0.000 0.439 357 M N 0.477 120.028 119.600 -0.083 0.000 2.080 357 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 357 M C 2.021 178.226 176.300 -0.158 0.000 1.068 357 M CA 1.954 57.179 55.300 -0.125 0.000 1.109 357 M CB -0.187 32.321 32.600 -0.153 0.000 1.342 357 M HN 0.252 nan 8.290 nan 0.000 0.405 358 A N 0.872 123.605 122.820 -0.146 0.000 1.851 358 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 358 A C 2.050 179.617 177.584 -0.028 0.000 1.195 358 A CA 2.303 54.271 52.037 -0.114 0.000 0.622 358 A CB -0.818 18.164 19.000 -0.030 0.000 0.831 358 A HN 0.615 nan 8.150 nan 0.000 0.444 359 K N -0.348 120.041 120.400 -0.018 0.000 2.044 359 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 359 K C 1.493 178.085 176.600 -0.012 0.000 1.049 359 K CA 1.631 57.916 56.287 -0.005 0.000 0.927 359 K CB -0.376 32.115 32.500 -0.015 0.000 0.713 359 K HN 0.442 nan 8.250 nan 0.000 0.443 360 D N 0.123 120.501 120.400 -0.037 0.000 2.309 360 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 360 D C 1.365 177.642 176.300 -0.039 0.000 0.968 360 D CA 0.946 54.923 54.000 -0.039 0.000 0.882 360 D CB 0.089 40.858 40.800 -0.051 0.000 0.918 360 D HN 0.278 nan 8.370 nan 0.000 0.503 361 A N -0.598 122.190 122.820 -0.052 0.000 2.267 361 A HA 0.479 4.799 4.320 -0.000 0.000 0.213 361 A C 1.764 179.410 177.584 0.103 0.000 1.192 361 A CA 0.858 52.866 52.037 -0.048 0.000 0.851 361 A CB 0.299 19.148 19.000 -0.252 0.000 0.881 361 A HN 0.200 nan 8.150 nan 0.000 0.494 362 G N -2.140 106.725 108.800 0.109 0.000 2.175 362 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.244 362 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.244 362 G C -0.133 174.879 174.900 0.187 0.000 0.982 362 G CA 0.212 45.387 45.100 0.126 0.000 0.641 362 G HN 0.336 nan 8.290 nan 0.000 0.527 363 Y N 2.364 122.630 120.300 -0.057 0.000 2.304 363 Y HA 0.516 5.066 4.550 -0.000 0.000 0.328 363 Y C 1.496 177.364 175.900 -0.053 0.000 1.123 363 Y CA -0.270 57.795 58.100 -0.058 0.000 1.218 363 Y CB 0.982 39.391 38.460 -0.085 0.000 1.207 363 Y HN 0.270 nan 8.280 nan 0.000 0.495 364 T N 0.019 114.604 114.554 0.052 0.000 2.910 364 T HA 0.726 5.076 4.350 -0.000 0.000 0.293 364 T C -0.128 174.590 174.700 0.030 0.000 1.015 364 T CA -0.857 61.252 62.100 0.015 0.000 1.094 364 T CB 1.177 70.028 68.868 -0.029 0.000 0.968 364 T HN 0.758 nan 8.240 nan 0.000 0.521 365 A N 2.266 125.092 122.820 0.010 0.000 2.287 365 A HA 0.641 4.961 4.320 -0.000 0.000 0.317 365 A C -0.386 177.191 177.584 -0.012 0.000 1.220 365 A CA -0.856 51.184 52.037 0.005 0.000 0.835 365 A CB 0.908 19.907 19.000 -0.002 0.000 1.180 365 A HN 0.826 nan 8.150 nan 0.000 0.500 366 V N 5.262 125.168 119.914 -0.013 0.000 2.293 366 V HA 0.194 4.314 4.120 -0.000 0.000 0.275 366 V C -0.147 175.919 176.094 -0.047 0.000 1.021 366 V CA -0.623 61.659 62.300 -0.030 0.000 0.815 366 V CB 0.692 32.500 31.823 -0.025 0.000 1.025 366 V HN 0.711 nan 8.190 nan 0.000 0.448 367 I N 3.623 124.155 120.570 -0.063 0.000 2.662 367 I HA 0.163 4.333 4.170 -0.000 0.000 0.285 367 I C 0.728 176.770 176.117 -0.126 0.000 1.161 367 I CA 1.159 62.398 61.300 -0.102 0.000 1.415 367 I CB 0.423 38.365 38.000 -0.096 0.000 1.385 367 I HN 0.641 nan 8.210 nan 0.000 0.552 368 S N 5.933 121.546 115.700 -0.145 0.000 2.677 368 S HA 0.623 5.093 4.470 -0.000 0.000 0.304 368 S C -0.307 174.242 174.600 -0.085 0.000 1.108 368 S CA -0.610 57.534 58.200 -0.093 0.000 0.944 368 S CB 1.515 64.714 63.200 -0.002 0.000 1.127 368 S HN 0.804 nan 8.310 nan 0.000 0.511 369 H N 0.230 119.208 119.070 -0.154 0.000 2.994 369 H HA 0.801 5.357 4.556 -0.000 0.000 0.276 369 H C -0.510 174.765 175.328 -0.088 0.000 1.575 369 H CA -1.357 54.607 56.048 -0.139 0.000 1.583 369 H CB 0.608 30.300 29.762 -0.116 0.000 1.735 369 H HN 0.309 nan 8.280 nan 0.000 0.901 370 R N -0.334 120.027 120.500 -0.231 0.000 2.888 370 R HA 0.162 4.502 4.340 -0.000 0.000 0.266 370 R C 0.911 176.895 176.300 -0.527 0.000 1.020 370 R CA -0.341 55.586 56.100 -0.289 0.000 0.963 370 R CB 1.380 31.614 30.300 -0.110 0.000 1.197 370 R HN 0.911 nan 8.270 nan 0.000 0.481 371 S N -0.913 114.526 115.700 -0.436 0.000 2.442 371 S HA -0.038 4.432 4.470 -0.000 0.000 0.236 371 S C 1.012 175.412 174.600 -0.333 0.000 1.007 371 S CA 0.724 58.592 58.200 -0.553 0.000 0.965 371 S CB -0.042 62.748 63.200 -0.682 0.000 0.773 371 S HN 0.683 nan 8.310 nan 0.000 0.504 372 G N 1.176 109.845 108.800 -0.219 0.000 2.522 372 G HA2 0.570 4.530 3.960 -0.000 0.000 0.318 372 G HA3 0.570 4.530 3.960 -0.000 0.000 0.318 372 G C -0.508 174.333 174.900 -0.099 0.000 1.192 372 G CA -0.489 44.532 45.100 -0.133 0.000 0.988 372 G HN 0.088 nan 8.290 nan 0.000 0.480 373 E N 0.376 120.528 120.200 -0.080 0.000 2.450 373 E HA 0.703 5.053 4.350 -0.000 0.000 0.248 373 E C 0.312 176.900 176.600 -0.020 0.000 0.930 373 E CA -0.465 55.915 56.400 -0.033 0.000 0.854 373 E CB 2.100 31.790 29.700 -0.015 0.000 1.355 373 E HN 0.596 nan 8.360 nan 0.000 0.402 374 T N -2.659 111.894 114.554 -0.002 0.000 2.654 374 T HA 0.309 4.659 4.350 -0.000 0.000 0.289 374 T C 0.448 175.150 174.700 0.002 0.000 1.062 374 T CA -0.576 61.522 62.100 -0.004 0.000 1.041 374 T CB 0.490 69.355 68.868 -0.004 0.000 1.417 374 T HN 0.135 nan 8.240 nan 0.000 0.510 375 E N 0.783 120.984 120.200 0.002 0.000 2.265 375 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 375 E C 0.710 177.314 176.600 0.007 0.000 0.996 375 E CA 0.504 56.906 56.400 0.004 0.000 0.832 375 E CB -0.254 29.448 29.700 0.004 0.000 0.756 375 E HN 0.621 nan 8.360 nan 0.000 0.491 376 D N 0.033 120.441 120.400 0.013 0.000 2.443 376 D HA 0.005 4.645 4.640 -0.000 0.000 0.234 376 D C -0.198 176.120 176.300 0.031 0.000 1.172 376 D CA 0.832 54.846 54.000 0.023 0.000 0.878 376 D CB 0.578 41.398 40.800 0.033 0.000 1.204 376 D HN 0.131 nan 8.370 nan 0.000 0.453 377 A N 2.589 125.431 122.820 0.037 0.000 2.676 377 A HA 0.183 4.503 4.320 -0.000 0.000 0.258 377 A C 1.170 178.789 177.584 0.059 0.000 0.898 377 A CA -0.386 51.667 52.037 0.028 0.000 1.087 377 A CB 0.260 19.262 19.000 0.003 0.000 1.214 377 A HN 0.545 nan 8.150 nan 0.000 0.474 378 T N 1.134 115.754 114.554 0.110 0.000 2.746 378 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 378 T C 1.956 176.761 174.700 0.174 0.000 1.039 378 T CA 1.918 64.109 62.100 0.153 0.000 1.142 378 T CB -0.668 68.318 68.868 0.196 0.000 0.866 378 T HN 0.778 nan 8.240 nan 0.000 0.444 379 I N 0.577 121.244 120.570 0.160 0.000 2.399 379 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 379 I C 2.608 178.727 176.117 0.003 0.000 1.146 379 I CA 1.320 62.640 61.300 0.034 0.000 1.412 379 I CB -0.711 37.223 38.000 -0.109 0.000 1.076 379 I HN 0.129 nan 8.210 nan 0.000 0.432 380 A N 1.898 124.720 122.820 0.005 0.000 1.855 380 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 380 A C 1.826 179.433 177.584 0.038 0.000 1.191 380 A CA 2.194 54.226 52.037 -0.008 0.000 0.613 380 A CB -0.947 18.043 19.000 -0.016 0.000 0.829 380 A HN 0.498 nan 8.150 nan 0.000 0.442 381 D N -0.648 119.806 120.400 0.090 0.000 2.178 381 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 381 D C 1.742 178.127 176.300 0.142 0.000 0.980 381 D CA 1.027 55.123 54.000 0.160 0.000 0.842 381 D CB -0.129 40.780 40.800 0.181 0.000 0.948 381 D HN 0.323 nan 8.370 nan 0.000 0.472 382 L N 0.566 121.857 121.223 0.113 0.000 2.056 382 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 382 L C 2.007 178.917 176.870 0.066 0.000 1.078 382 L CA 1.502 56.404 54.840 0.102 0.000 0.749 382 L CB -0.763 41.365 42.059 0.115 0.000 0.901 382 L HN 0.018 nan 8.230 nan 0.000 0.433 383 A N -1.144 121.698 122.820 0.036 0.000 1.858 383 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 383 A C 2.228 179.835 177.584 0.038 0.000 1.190 383 A CA 2.118 54.165 52.037 0.016 0.000 0.617 383 A CB -1.087 17.907 19.000 -0.009 0.000 0.827 383 A HN 0.286 nan 8.150 nan 0.000 0.443 384 V N -0.074 119.864 119.914 0.040 0.000 2.307 384 V HA -0.129 3.990 4.120 -0.000 0.000 0.245 384 V C 2.820 179.017 176.094 0.172 0.000 1.045 384 V CA 1.862 64.189 62.300 0.044 0.000 1.024 384 V CB -1.543 30.213 31.823 -0.111 0.000 0.651 384 V HN 0.605 nan 8.190 nan 0.000 0.449 385 G N 0.047 108.973 108.800 0.210 0.000 2.479 385 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 385 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 385 G C 1.467 176.469 174.900 0.171 0.000 1.115 385 G CA 1.659 46.929 45.100 0.284 0.000 0.757 385 G HN 0.618 nan 8.290 nan 0.000 0.560 386 T N -3.921 110.698 114.554 0.108 0.000 3.044 386 T HA 0.536 4.886 4.350 -0.000 0.000 0.260 386 T C 1.345 176.069 174.700 0.039 0.000 1.019 386 T CA 0.921 63.054 62.100 0.055 0.000 0.921 386 T CB 0.298 69.187 68.868 0.035 0.000 1.053 386 T HN 1.288 nan 8.240 nan 0.000 0.533 387 A N 0.701 123.557 122.820 0.059 0.000 2.704 387 A HA -0.073 4.247 4.320 -0.000 0.000 0.299 387 A C 1.922 179.510 177.584 0.008 0.000 1.507 387 A CA 1.121 53.179 52.037 0.035 0.000 0.776 387 A CB -2.294 16.718 19.000 0.021 0.000 1.027 387 A HN 1.429 nan 8.150 nan 0.000 0.475 388 A N -1.153 121.671 122.820 0.006 0.000 1.873 388 A HA 0.300 4.620 4.320 -0.000 0.000 0.218 388 A C 2.853 180.423 177.584 -0.023 0.000 1.193 388 A CA 2.897 54.929 52.037 -0.009 0.000 0.629 388 A CB -0.654 18.338 19.000 -0.012 0.000 0.826 388 A HN 2.803 nan 8.150 nan 0.000 0.447 389 G N -2.810 105.972 108.800 -0.031 0.000 2.339 389 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 389 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 389 G C 0.191 175.047 174.900 -0.074 0.000 1.015 389 G CA 0.343 45.407 45.100 -0.061 0.000 0.635 389 G HN 0.727 nan 8.290 nan 0.000 0.499 390 Q N -0.425 119.345 119.800 -0.050 0.000 2.451 390 Q HA 0.823 5.163 4.340 -0.000 0.000 0.281 390 Q C -1.130 174.848 176.000 -0.036 0.000 1.099 390 Q CA -0.725 55.051 55.803 -0.045 0.000 0.806 390 Q CB 3.147 31.857 28.738 -0.047 0.000 1.419 390 Q HN 0.522 nan 8.270 nan 0.000 0.427 391 I N 0.417 120.967 120.570 -0.032 0.000 2.743 391 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 391 I C -1.999 174.070 176.117 -0.080 0.000 1.343 391 I CA -0.470 60.793 61.300 -0.062 0.000 1.038 391 I CB 1.844 39.807 38.000 -0.062 0.000 1.311 391 I HN 0.486 nan 8.210 nan 0.000 0.426 392 K N 4.765 125.077 120.400 -0.147 0.000 2.521 392 K HA 0.387 4.707 4.320 -0.000 0.000 0.248 392 K C -0.663 175.609 176.600 -0.547 0.000 0.978 392 K CA -0.239 55.926 56.287 -0.202 0.000 0.947 392 K CB 1.392 33.835 32.500 -0.095 0.000 1.165 392 K HN 0.629 nan 8.250 nan 0.000 0.445 393 T N 2.292 116.458 114.554 -0.647 0.000 3.442 393 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 393 T C 0.004 174.276 174.700 -0.713 0.000 1.007 393 T CA 0.423 61.902 62.100 -1.035 0.000 0.962 393 T CB -0.102 68.343 68.868 -0.706 0.000 1.187 393 T HN 0.948 nan 8.240 nan 0.000 0.490 394 G N 1.023 109.590 108.800 -0.389 0.000 2.655 394 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.680 394 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.680 394 G C -0.037 174.919 174.900 0.094 0.000 1.302 394 G CA -0.276 44.870 45.100 0.076 0.000 0.872 394 G HN 0.661 nan 8.290 nan 0.000 0.540 395 S N -1.562 114.144 115.700 0.010 0.000 2.602 395 S HA 0.462 4.932 4.470 -0.000 0.000 0.257 395 S C 1.309 175.756 174.600 -0.255 0.000 1.250 395 S CA 0.893 58.990 58.200 -0.171 0.000 0.986 395 S CB 0.648 63.654 63.200 -0.323 0.000 1.040 395 S HN 1.238 nan 8.310 nan 0.000 0.562 396 M N 2.285 121.464 119.600 -0.701 0.000 2.859 396 M HA 0.364 4.844 4.480 -0.000 0.000 0.297 396 M C -0.442 175.442 176.300 -0.693 0.000 1.268 396 M CA -0.094 54.828 55.300 -0.629 0.000 1.003 396 M CB -0.699 31.525 32.600 -0.627 0.000 1.308 396 M HN 0.577 nan 8.290 nan 0.000 0.502 397 S N -0.463 114.903 115.700 -0.556 0.000 2.579 397 S HA 0.865 5.335 4.470 -0.000 0.000 0.272 397 S C -0.868 173.657 174.600 -0.125 0.000 1.141 397 S CA -0.919 57.104 58.200 -0.294 0.000 0.843 397 S CB 1.820 64.864 63.200 -0.261 0.000 1.122 397 S HN 0.438 nan 8.310 nan 0.000 0.468 398 R N 0.793 121.270 120.500 -0.038 0.000 1.272 398 R HA -0.086 4.254 4.340 -0.000 0.000 0.419 398 R C 0.469 176.766 176.300 -0.006 0.000 1.318 398 R CA 0.504 56.597 56.100 -0.011 0.000 1.012 398 R CB -1.639 28.651 30.300 -0.017 0.000 3.123 398 R HN 0.818 nan 8.270 nan 0.000 0.502 399 S N 1.395 117.099 115.700 0.007 0.000 2.440 399 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 399 S C 1.381 175.981 174.600 -0.000 0.000 1.010 399 S CA 1.681 59.886 58.200 0.009 0.000 0.972 399 S CB -0.146 63.063 63.200 0.014 0.000 0.774 399 S HN 0.742 nan 8.310 nan 0.000 0.501 400 D N 0.600 120.998 120.400 -0.004 0.000 2.310 400 D HA -0.102 4.538 4.640 -0.000 0.000 0.212 400 D C 1.666 177.960 176.300 -0.009 0.000 0.965 400 D CA 0.572 54.568 54.000 -0.007 0.000 0.879 400 D CB 0.010 40.803 40.800 -0.012 0.000 0.921 400 D HN 0.327 nan 8.370 nan 0.000 0.510 401 R N 0.800 121.291 120.500 -0.015 0.000 2.102 401 R HA 0.064 4.403 4.340 -0.000 0.000 0.208 401 R C 2.675 178.913 176.300 -0.104 0.000 1.131 401 R CA 0.861 56.932 56.100 -0.047 0.000 1.054 401 R CB -1.208 29.093 30.300 0.002 0.000 0.954 401 R HN 0.260 nan 8.270 nan 0.000 0.465 402 V N -0.289 119.640 119.914 0.026 0.000 3.241 402 V HA 0.097 4.216 4.120 -0.000 0.000 0.269 402 V C 2.110 178.231 176.094 0.046 0.000 1.151 402 V CA 1.478 63.858 62.300 0.134 0.000 1.158 402 V CB -0.898 30.987 31.823 0.103 0.000 0.764 402 V HN 0.155 nan 8.190 nan 0.000 0.508 403 A N 0.679 123.489 122.820 -0.018 0.000 1.930 403 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 403 A C 2.185 179.739 177.584 -0.050 0.000 1.175 403 A CA 1.873 53.900 52.037 -0.017 0.000 0.627 403 A CB -0.447 18.543 19.000 -0.017 0.000 0.815 403 A HN 0.523 nan 8.150 nan 0.000 0.443 404 K N -0.826 119.486 120.400 -0.148 0.000 2.057 404 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 404 K C 1.629 178.121 176.600 -0.180 0.000 1.050 404 K CA 1.436 57.597 56.287 -0.210 0.000 0.935 404 K CB -0.646 31.630 32.500 -0.375 0.000 0.715 404 K HN 0.561 nan 8.250 nan 0.000 0.439 405 Y N 1.439 121.711 120.300 -0.047 0.000 2.224 405 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 405 Y C 1.872 177.748 175.900 -0.039 0.000 1.146 405 Y CA 1.021 59.089 58.100 -0.052 0.000 1.182 405 Y CB -0.611 37.809 38.460 -0.067 0.000 0.983 405 Y HN 0.128 nan 8.280 nan 0.000 0.524 406 N N -0.057 118.711 118.700 0.114 0.000 2.166 406 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 406 N C 1.886 177.418 175.510 0.037 0.000 1.019 406 N CA 1.336 54.424 53.050 0.062 0.000 0.856 406 N CB -0.462 38.052 38.487 0.046 0.000 0.993 406 N HN 0.367 nan 8.380 nan 0.000 0.426 407 Q N 0.754 120.567 119.800 0.023 0.000 2.167 407 Q HA 0.092 4.432 4.340 -0.000 0.000 0.202 407 Q C 1.893 177.900 176.000 0.011 0.000 0.970 407 Q CA 0.952 56.767 55.803 0.019 0.000 0.855 407 Q CB -0.246 28.500 28.738 0.014 0.000 0.911 407 Q HN 0.367 nan 8.270 nan 0.000 0.438 408 L N -0.441 120.789 121.223 0.012 0.000 2.141 408 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 408 L C 2.113 178.977 176.870 -0.009 0.000 1.094 408 L CA 0.757 55.599 54.840 0.004 0.000 0.763 408 L CB -0.248 41.841 42.059 0.051 0.000 0.908 408 L HN 0.304 nan 8.230 nan 0.000 0.437 409 I N -0.729 119.846 120.570 0.008 0.000 2.286 409 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 409 I C 2.669 178.777 176.117 -0.016 0.000 1.104 409 I CA 0.913 62.208 61.300 -0.009 0.000 1.397 409 I CB -0.185 37.817 38.000 0.004 0.000 1.072 409 I HN 0.179 nan 8.210 nan 0.000 0.417 410 R N 0.752 121.251 120.500 -0.002 0.000 2.081 410 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 410 R C 2.282 178.576 176.300 -0.011 0.000 1.131 410 R CA 1.441 57.545 56.100 0.006 0.000 0.960 410 R CB -0.492 29.825 30.300 0.028 0.000 0.856 410 R HN 0.352 nan 8.270 nan 0.000 0.436 411 I N 0.723 121.265 120.570 -0.046 0.000 2.202 411 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 411 I C 2.605 178.593 176.117 -0.214 0.000 1.091 411 I CA 1.323 62.518 61.300 -0.175 0.000 1.368 411 I CB -0.340 37.469 38.000 -0.318 0.000 1.058 411 I HN 0.249 nan 8.210 nan 0.000 0.410 412 E N 1.038 121.151 120.200 -0.145 0.000 2.204 412 E HA -0.281 4.068 4.350 -0.000 0.000 0.195 412 E C 2.086 178.641 176.600 -0.075 0.000 0.990 412 E CA 1.026 57.359 56.400 -0.112 0.000 0.821 412 E CB 0.033 29.688 29.700 -0.076 0.000 0.750 412 E HN 0.443 nan 8.360 nan 0.000 0.477 413 E N -0.548 119.619 120.200 -0.055 0.000 2.204 413 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 413 E C 1.580 178.168 176.600 -0.020 0.000 0.989 413 E CA 0.918 57.301 56.400 -0.029 0.000 0.824 413 E CB 0.036 29.728 29.700 -0.015 0.000 0.756 413 E HN 0.317 nan 8.360 nan 0.000 0.477 414 A N 0.189 122.991 122.820 -0.029 0.000 2.014 414 A HA 0.144 4.464 4.320 -0.000 0.000 0.210 414 A C 1.958 179.530 177.584 -0.020 0.000 1.188 414 A CA -0.033 52.003 52.037 -0.002 0.000 0.731 414 A CB -0.017 19.011 19.000 0.047 0.000 0.858 414 A HN 0.226 nan 8.150 nan 0.000 0.464 415 L N -1.164 120.002 121.223 -0.095 0.000 2.209 415 L HA 0.196 4.536 4.340 -0.000 0.000 0.207 415 L C 1.894 178.751 176.870 -0.022 0.000 1.094 415 L CA 0.612 55.394 54.840 -0.096 0.000 0.790 415 L CB -0.741 41.162 42.059 -0.259 0.000 0.932 415 L HN 0.596 nan 8.230 nan 0.000 0.447 416 G N 0.561 109.344 108.800 -0.029 0.000 2.574 416 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.286 416 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.286 416 G C 0.610 175.517 174.900 0.013 0.000 1.212 416 G CA 0.334 45.431 45.100 -0.004 0.000 0.979 416 G HN 0.258 nan 8.290 nan 0.000 0.557 417 E N 0.959 121.174 120.200 0.025 0.000 2.472 417 E HA -0.038 4.312 4.350 -0.000 0.000 0.200 417 E C 2.356 178.988 176.600 0.052 0.000 1.046 417 E CA 1.029 57.450 56.400 0.035 0.000 0.871 417 E CB -0.172 29.546 29.700 0.031 0.000 0.806 417 E HN 0.655 nan 8.360 nan 0.000 0.533 418 K N 0.129 120.571 120.400 0.069 0.000 2.439 418 K HA 0.046 4.365 4.320 -0.000 0.000 0.197 418 K C 0.702 177.395 176.600 0.155 0.000 1.041 418 K CA 0.722 57.082 56.287 0.122 0.000 0.970 418 K CB 0.371 32.981 32.500 0.184 0.000 0.773 418 K HN -0.073 nan 8.250 nan 0.000 0.479 419 A N 2.866 125.740 122.820 0.090 0.000 2.978 419 A HA 0.262 4.582 4.320 -0.000 0.000 0.341 419 A C -2.601 175.022 177.584 0.065 0.000 1.105 419 A CA -1.500 50.584 52.037 0.078 0.000 0.819 419 A CB 0.194 19.183 19.000 -0.017 0.000 1.080 419 A HN -0.083 nan 8.150 nan 0.000 0.476 420 P HA -0.023 nan 4.420 nan 0.000 0.269 420 P C -0.974 176.391 177.300 0.108 0.000 1.209 420 P CA 0.233 63.379 63.100 0.077 0.000 0.776 420 P CB 0.598 32.326 31.700 0.047 0.000 0.876 421 Y N 3.460 123.754 120.300 -0.009 0.000 2.804 421 Y HA 0.171 4.721 4.550 -0.000 0.000 0.330 421 Y C 1.274 177.167 175.900 -0.011 0.000 1.092 421 Y CA -0.327 57.765 58.100 -0.013 0.000 1.315 421 Y CB -0.562 37.887 38.460 -0.017 0.000 1.188 421 Y HN 0.227 nan 8.280 nan 0.000 0.512 422 N N 3.152 121.735 118.700 -0.195 0.000 2.430 422 N HA -0.062 4.678 4.740 -0.000 0.000 0.186 422 N C 1.383 176.745 175.510 -0.246 0.000 1.032 422 N CA 1.096 54.044 53.050 -0.169 0.000 0.893 422 N CB -0.249 38.158 38.487 -0.133 0.000 0.957 422 N HN 0.926 nan 8.380 nan 0.000 0.442 423 G N 1.394 109.863 108.800 -0.551 0.000 2.547 423 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.271 423 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.271 423 G C 0.709 175.465 174.900 -0.239 0.000 1.209 423 G CA 0.498 45.343 45.100 -0.425 0.000 0.959 423 G HN 0.358 nan 8.290 nan 0.000 0.563 424 R N 1.031 121.458 120.500 -0.122 0.000 2.185 424 R HA -0.161 4.179 4.340 -0.000 0.000 0.247 424 R C 2.435 178.684 176.300 -0.085 0.000 1.159 424 R CA 2.232 58.282 56.100 -0.083 0.000 0.988 424 R CB -0.511 29.762 30.300 -0.045 0.000 0.871 424 R HN 0.652 nan 8.270 nan 0.000 0.458 425 K N 0.057 120.404 120.400 -0.089 0.000 2.360 425 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 425 K C 1.611 178.161 176.600 -0.082 0.000 1.046 425 K CA 1.045 57.288 56.287 -0.074 0.000 0.940 425 K CB 0.046 32.506 32.500 -0.067 0.000 0.748 425 K HN 0.341 nan 8.250 nan 0.000 0.465 426 E N 0.978 121.113 120.200 -0.109 0.000 2.112 426 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 426 E C 0.876 177.428 176.600 -0.080 0.000 0.979 426 E CA 0.394 56.733 56.400 -0.102 0.000 0.814 426 E CB -0.036 29.582 29.700 -0.138 0.000 0.762 426 E HN 0.316 nan 8.360 nan 0.000 0.460 427 I N 3.033 123.555 120.570 -0.079 0.000 2.664 427 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 427 I C 0.655 176.732 176.117 -0.066 0.000 1.154 427 I CA -0.247 61.013 61.300 -0.068 0.000 1.402 427 I CB 0.045 38.009 38.000 -0.061 0.000 1.395 427 I HN -0.235 nan 8.210 nan 0.000 0.545 428 K N 5.716 126.073 120.400 -0.071 0.000 2.466 428 K HA 0.140 4.460 4.320 -0.000 0.000 0.278 428 K C 0.869 177.422 176.600 -0.078 0.000 1.048 428 K CA 1.160 57.398 56.287 -0.081 0.000 1.088 428 K CB -0.070 32.363 32.500 -0.112 0.000 0.884 428 K HN 0.844 nan 8.250 nan 0.000 0.478 429 G N 3.408 112.167 108.800 -0.069 0.000 2.163 429 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.213 429 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.213 429 G C -0.232 174.638 174.900 -0.050 0.000 0.991 429 G CA -0.091 44.973 45.100 -0.061 0.000 0.653 429 G HN 0.547 nan 8.290 nan 0.000 0.518 430 Q N 0.249 120.020 119.800 -0.048 0.000 2.640 430 Q HA 0.654 4.994 4.340 -0.000 0.000 0.389 430 Q C 0.958 176.936 176.000 -0.038 0.000 1.012 430 Q CA 0.700 56.478 55.803 -0.042 0.000 1.060 430 Q CB 0.107 28.818 28.738 -0.045 0.000 1.332 430 Q HN 1.908 nan 8.270 nan 0.000 0.418 431 A N 0.000 122.799 122.820 -0.035 0.000 2.254 431 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 431 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 431 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486