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 2iub_1_A DATA FIRST_RESID 5 DATA SEQUENCE RLSAKKGLPP GTLVYTGKYR EDFEIEVMNY SIEEFREFKT TDVESVLPFR DATA SEQUENCE DSSTPTWINI TGIHRTDVVQ RVGEFFGIHP LVLEDILNVH QRPKVEFFEN DATA SEQUENCE YVFIVLKMFT YDKNLHELES EQVSLILTKN CVLMFQEKIG DVFDPVRERI DATA SEQUENCE RYNRGIIRKK RADYLLYSLI DALVDDYFVL LEKIDDEIDV LEEEVLERPE DATA SEQUENCE KETVQRTHQL KRNLVELRKT IWPLREVLSS LYRDVPPLIE KETVPYFRDV DATA SEQUENCE YDHTIQIADT VETFRDIVSG LLDVYLSSVS NKTNEVMKVL TIIATIFMPL DATA SEQUENCE TFIAGIYGXX XXXXXXXXXX XXYPVVLAVM GVIAVIMVVY FKKKK 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.286 176.300 -0.023 0.000 0.893 5 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 5 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 6 L N -0.660 120.537 121.223 -0.042 0.000 2.192 6 L HA 0.462 4.809 4.340 0.011 0.000 0.250 6 L C 0.187 176.982 176.870 -0.124 0.000 1.114 6 L CA -0.460 54.289 54.840 -0.151 0.000 1.065 6 L CB 2.201 44.171 42.059 -0.149 0.000 1.609 6 L HN 0.398 nan 8.230 nan 0.000 0.495 7 S N 0.515 116.093 115.700 -0.203 0.000 2.795 7 S HA 0.160 4.637 4.470 0.011 0.000 0.236 7 S C 0.008 174.604 174.600 -0.007 0.000 0.973 7 S CA 0.442 58.593 58.200 -0.081 0.000 0.982 7 S CB -0.784 62.355 63.200 -0.102 0.000 0.786 7 S HN 0.425 nan 8.310 nan 0.000 0.538 8 A N 1.999 124.816 122.820 -0.005 0.000 2.343 8 A HA 0.681 5.007 4.320 0.011 0.000 0.316 8 A C -0.003 177.591 177.584 0.016 0.000 1.104 8 A CA -0.966 51.076 52.037 0.007 0.000 0.768 8 A CB 0.933 19.931 19.000 -0.003 0.000 1.213 8 A HN 0.402 nan 8.150 nan 0.000 0.456 9 K N 2.190 122.603 120.400 0.021 0.000 3.350 9 K HA 0.233 4.560 4.320 0.011 0.000 0.167 9 K C -0.280 176.329 176.600 0.015 0.000 1.058 9 K CA -0.789 55.509 56.287 0.017 0.000 0.783 9 K CB 0.609 33.121 32.500 0.021 0.000 0.872 9 K HN 0.458 nan 8.250 nan 0.000 0.561 10 K N 0.247 120.654 120.400 0.012 0.000 2.098 10 K HA 0.365 4.691 4.320 0.011 0.000 0.244 10 K C 0.622 177.228 176.600 0.010 0.000 1.014 10 K CA 0.523 56.817 56.287 0.012 0.000 0.917 10 K CB 0.247 32.753 32.500 0.010 0.000 1.072 10 K HN 0.481 nan 8.250 nan 0.000 0.477 11 G N 0.952 109.758 108.800 0.010 0.000 2.421 11 G HA2 -0.233 3.734 3.960 0.011 0.000 0.300 11 G HA3 -0.233 3.734 3.960 0.011 0.000 0.300 11 G C -0.450 174.456 174.900 0.009 0.000 0.974 11 G CA 0.751 45.857 45.100 0.010 0.000 1.062 11 G HN 0.453 nan 8.290 nan 0.000 0.514 12 L N -0.323 120.906 121.223 0.009 0.000 2.334 12 L HA 0.529 4.876 4.340 0.011 0.000 0.273 12 L C -1.756 175.119 176.870 0.007 0.000 1.013 12 L CA -2.472 52.372 54.840 0.008 0.000 0.816 12 L CB 1.781 43.844 42.059 0.007 0.000 1.278 12 L HN -0.067 nan 8.230 nan 0.000 0.431 13 P HA 0.165 nan 4.420 nan 0.000 0.271 13 P C -2.090 175.210 177.300 0.001 0.000 1.218 13 P CA -1.053 62.050 63.100 0.006 0.000 0.780 13 P CB 0.074 31.778 31.700 0.006 0.000 0.901 14 P HA -0.241 nan 4.420 nan 0.000 0.226 14 P C 1.251 178.531 177.300 -0.032 0.000 1.154 14 P CA 2.256 65.352 63.100 -0.007 0.000 0.918 14 P CB -0.361 31.342 31.700 0.005 0.000 0.790 15 G N -2.203 106.576 108.800 -0.034 0.000 3.262 15 G HA2 0.015 3.982 3.960 0.011 0.000 0.228 15 G HA3 0.015 3.982 3.960 0.011 0.000 0.228 15 G C 0.010 174.879 174.900 -0.051 0.000 1.197 15 G CA 0.052 45.115 45.100 -0.062 0.000 0.819 15 G HN 0.206 nan 8.290 nan 0.000 0.531 16 T N 2.718 117.252 114.554 -0.033 0.000 2.737 16 T HA 0.283 4.640 4.350 0.011 0.000 0.296 16 T C 0.058 174.746 174.700 -0.019 0.000 0.922 16 T CA -0.331 61.757 62.100 -0.019 0.000 1.079 16 T CB 1.352 70.216 68.868 -0.006 0.000 0.892 16 T HN -0.162 nan 8.240 nan 0.000 0.514 17 L N 5.502 126.715 121.223 -0.016 0.000 2.375 17 L HA 0.337 4.684 4.340 0.011 0.000 0.276 17 L C -0.076 176.805 176.870 0.019 0.000 1.162 17 L CA -0.137 54.696 54.840 -0.011 0.000 0.991 17 L CB -0.850 41.197 42.059 -0.020 0.000 1.315 17 L HN 0.385 nan 8.230 nan 0.000 0.431 18 V N 2.916 122.847 119.914 0.028 0.000 2.459 18 V HA 0.277 4.403 4.120 0.011 0.000 0.295 18 V C -0.332 175.816 176.094 0.091 0.000 1.029 18 V CA -0.973 61.360 62.300 0.055 0.000 0.874 18 V CB 2.001 33.842 31.823 0.030 0.000 0.985 18 V HN 0.471 nan 8.190 nan 0.000 0.438 19 Y N 4.125 124.435 120.300 0.016 0.000 2.436 19 Y HA 0.321 4.878 4.550 0.012 0.000 0.343 19 Y C 1.401 177.320 175.900 0.031 0.000 1.008 19 Y CA -0.299 57.818 58.100 0.028 0.000 1.241 19 Y CB 1.277 39.780 38.460 0.072 0.000 1.153 19 Y HN 0.789 nan 8.280 nan 0.000 0.521 20 T N 1.868 116.158 114.554 -0.440 0.000 3.163 20 T HA 0.352 4.709 4.350 0.011 0.000 0.252 20 T C 1.032 175.402 174.700 -0.550 0.000 1.056 20 T CA 0.090 61.978 62.100 -0.353 0.000 0.947 20 T CB -0.351 68.432 68.868 -0.142 0.000 1.016 20 T HN 0.713 nan 8.240 nan 0.000 0.554 21 G N 2.062 110.023 108.800 -1.399 0.000 2.679 21 G HA2 0.403 4.370 3.960 0.011 0.000 0.202 21 G HA3 0.403 4.370 3.960 0.011 0.000 0.202 21 G C 0.646 175.302 174.900 -0.407 0.000 1.566 21 G CA 0.167 44.705 45.100 -0.936 0.000 1.074 21 G HN 0.490 nan 8.290 nan 0.000 0.564 22 K N -1.912 118.424 120.400 -0.107 0.000 2.600 22 K HA 0.096 4.423 4.320 0.011 0.000 0.210 22 K C -1.078 175.418 176.600 -0.173 0.000 1.650 22 K CA -0.234 55.942 56.287 -0.184 0.000 1.024 22 K CB 0.370 32.649 32.500 -0.367 0.000 1.370 22 K HN 0.372 nan 8.250 nan 0.000 0.619 23 Y N 2.266 122.742 120.300 0.293 0.000 2.404 23 Y HA 0.442 4.998 4.550 0.011 0.000 0.344 23 Y C 0.754 176.694 175.900 0.067 0.000 0.970 23 Y CA -0.653 57.545 58.100 0.162 0.000 1.180 23 Y CB 1.427 39.979 38.460 0.153 0.000 1.138 23 Y HN -0.082 nan 8.280 nan 0.000 0.510 24 R N 1.709 122.194 120.500 -0.025 0.000 2.600 24 R HA 0.122 4.469 4.340 0.011 0.000 0.392 24 R C 0.613 176.608 176.300 -0.508 0.000 1.032 24 R CA -0.046 55.715 56.100 -0.566 0.000 1.139 24 R CB 0.691 30.771 30.300 -0.367 0.000 1.400 24 R HN 0.690 nan 8.270 nan 0.000 0.566 25 E N 1.469 121.593 120.200 -0.127 0.000 1.997 25 E HA -0.106 4.251 4.350 0.011 0.000 0.196 25 E C 0.221 176.861 176.600 0.066 0.000 0.990 25 E CA 1.099 57.492 56.400 -0.011 0.000 0.845 25 E CB -0.000 29.739 29.700 0.064 0.000 0.795 25 E HN 0.081 nan 8.360 nan 0.000 0.479 26 D N -0.971 119.516 120.400 0.146 0.000 2.432 26 D HA 0.397 5.044 4.640 0.011 0.000 0.258 26 D C -1.308 175.211 176.300 0.365 0.000 1.146 26 D CA -0.452 53.663 54.000 0.192 0.000 1.015 26 D CB 0.904 41.763 40.800 0.098 0.000 1.107 26 D HN -0.092 nan 8.370 nan 0.000 0.529 27 F N 0.380 120.384 119.950 0.089 0.000 2.615 27 F HA 0.441 4.975 4.527 0.011 0.000 0.312 27 F C -1.430 174.359 175.800 -0.018 0.000 1.119 27 F CA -0.445 57.566 58.000 0.019 0.000 0.979 27 F CB 1.458 40.452 39.000 -0.011 0.000 1.266 27 F HN 0.277 nan 8.300 nan 0.000 0.444 28 E N 5.554 125.132 120.200 -1.036 0.000 2.378 28 E HA 0.475 4.832 4.350 0.011 0.000 0.283 28 E C -1.684 174.412 176.600 -0.839 0.000 0.979 28 E CA -0.623 55.310 56.400 -0.778 0.000 0.795 28 E CB 2.676 32.155 29.700 -0.368 0.000 1.221 28 E HN 0.634 nan 8.360 nan 0.000 0.428 29 I N 1.666 121.864 120.570 -0.620 0.000 2.648 29 I HA 0.404 4.581 4.170 0.011 0.000 0.304 29 I C -0.406 175.468 176.117 -0.404 0.000 1.009 29 I CA -0.442 60.585 61.300 -0.455 0.000 1.114 29 I CB 1.938 39.749 38.000 -0.315 0.000 1.293 29 I HN 0.398 nan 8.210 nan 0.000 0.449 30 E N 4.332 124.238 120.200 -0.490 0.000 2.294 30 E HA 0.459 4.816 4.350 0.011 0.000 0.272 30 E C -1.941 174.208 176.600 -0.751 0.000 0.896 30 E CA -0.440 55.615 56.400 -0.576 0.000 0.802 30 E CB 2.176 31.560 29.700 -0.527 0.000 1.267 30 E HN 0.307 nan 8.360 nan 0.000 0.406 31 V N 4.882 124.228 119.914 -0.946 0.000 2.630 31 V HA 0.555 4.681 4.120 0.011 0.000 0.305 31 V C 0.054 175.706 176.094 -0.737 0.000 1.046 31 V CA -0.509 61.214 62.300 -0.962 0.000 0.934 31 V CB 1.809 32.811 31.823 -1.367 0.000 1.003 31 V HN 0.750 nan 8.190 nan 0.000 0.451 32 M N 4.626 123.929 119.600 -0.495 0.000 2.165 32 M HA 0.389 4.876 4.480 0.011 0.000 0.283 32 M C -0.830 175.483 176.300 0.022 0.000 0.978 32 M CA -0.137 55.079 55.300 -0.141 0.000 0.948 32 M CB 1.690 34.286 32.600 -0.008 0.000 1.599 32 M HN 0.740 nan 8.290 nan 0.000 0.450 33 N N 3.998 122.739 118.700 0.068 0.000 2.342 33 N HA 0.607 5.354 4.740 0.011 0.000 0.293 33 N C -2.038 173.658 175.510 0.310 0.000 1.026 33 N CA -0.177 52.947 53.050 0.122 0.000 0.857 33 N CB 1.883 40.467 38.487 0.161 0.000 1.256 33 N HN 0.658 nan 8.380 nan 0.000 0.484 34 Y N 0.250 120.660 120.300 0.184 0.000 2.597 34 Y HA 0.642 5.198 4.550 0.011 0.000 0.340 34 Y C -0.986 175.004 175.900 0.151 0.000 1.097 34 Y CA -0.955 57.268 58.100 0.204 0.000 1.037 34 Y CB 1.007 39.575 38.460 0.181 0.000 1.305 34 Y HN 0.474 nan 8.280 nan 0.000 0.463 35 S N 1.471 117.355 115.700 0.307 0.000 2.705 35 S HA 0.415 4.892 4.470 0.011 0.000 0.280 35 S C 0.168 174.904 174.600 0.227 0.000 1.174 35 S CA -0.282 58.034 58.200 0.194 0.000 0.823 35 S CB 1.406 64.675 63.200 0.115 0.000 1.162 35 S HN 1.145 nan 8.310 nan 0.000 0.487 36 I N 1.394 122.053 120.570 0.149 0.000 2.208 36 I HA -0.129 4.048 4.170 0.011 0.000 0.245 36 I C 2.096 178.282 176.117 0.115 0.000 1.097 36 I CA 1.922 63.292 61.300 0.116 0.000 1.363 36 I CB -0.556 37.489 38.000 0.073 0.000 1.051 36 I HN 0.809 nan 8.210 nan 0.000 0.413 37 E N 0.421 120.689 120.200 0.113 0.000 2.005 37 E HA -0.103 4.254 4.350 0.011 0.000 0.191 37 E C 0.802 177.486 176.600 0.140 0.000 0.987 37 E CA 1.279 57.742 56.400 0.106 0.000 0.814 37 E CB -0.120 29.630 29.700 0.084 0.000 0.772 37 E HN 0.744 nan 8.360 nan 0.000 0.453 38 E N -0.291 120.007 120.200 0.163 0.000 2.423 38 E HA 0.466 4.822 4.350 0.011 0.000 0.269 38 E C -1.075 175.709 176.600 0.306 0.000 0.948 38 E CA -0.953 55.568 56.400 0.201 0.000 0.802 38 E CB 1.482 31.250 29.700 0.112 0.000 1.339 38 E HN 0.077 nan 8.360 nan 0.000 0.445 39 F N -0.453 119.568 119.950 0.119 0.000 2.578 39 F HA 0.642 5.176 4.527 0.012 0.000 0.311 39 F C -1.227 174.644 175.800 0.119 0.000 1.094 39 F CA -0.963 57.124 58.000 0.146 0.000 0.923 39 F CB 1.676 40.759 39.000 0.138 0.000 1.230 39 F HN 0.631 nan 8.300 nan 0.000 0.450 40 R N 2.637 123.102 120.500 -0.057 0.000 2.778 40 R HA 0.780 5.127 4.340 0.011 0.000 0.277 40 R C -1.722 174.612 176.300 0.057 0.000 0.977 40 R CA -0.802 55.202 56.100 -0.160 0.000 0.950 40 R CB 2.358 32.688 30.300 0.050 0.000 1.165 40 R HN 0.912 nan 8.270 nan 0.000 0.474 41 E N 2.069 122.290 120.200 0.034 0.000 2.321 41 E HA 0.492 4.848 4.350 0.011 0.000 0.281 41 E C -1.391 175.272 176.600 0.104 0.000 0.910 41 E CA -0.989 55.443 56.400 0.053 0.000 0.770 41 E CB 1.541 31.336 29.700 0.159 0.000 1.225 41 E HN 0.595 nan 8.360 nan 0.000 0.417 42 F N -0.278 119.615 119.950 -0.095 0.000 2.662 42 F HA 0.683 5.217 4.527 0.012 0.000 0.312 42 F C -1.394 174.326 175.800 -0.133 0.000 1.113 42 F CA -1.209 56.737 58.000 -0.090 0.000 0.951 42 F CB 1.579 40.548 39.000 -0.053 0.000 1.344 42 F HN 0.266 nan 8.300 nan 0.000 0.462 43 K N 0.982 121.449 120.400 0.111 0.000 2.207 43 K HA 0.700 5.026 4.320 0.011 0.000 0.255 43 K C -0.810 175.891 176.600 0.167 0.000 0.941 43 K CA -0.878 55.407 56.287 -0.004 0.000 0.825 43 K CB 2.138 34.597 32.500 -0.069 0.000 1.119 43 K HN 0.879 nan 8.250 nan 0.000 0.430 44 T N -1.166 113.436 114.554 0.079 0.000 2.812 44 T HA 0.315 4.672 4.350 0.011 0.000 0.294 44 T C -0.027 174.670 174.700 -0.005 0.000 1.159 44 T CA -0.432 61.728 62.100 0.101 0.000 1.008 44 T CB 1.545 70.546 68.868 0.222 0.000 1.289 44 T HN 0.697 nan 8.240 nan 0.000 0.514 45 T N -0.845 113.749 114.554 0.066 0.000 3.170 45 T HA 0.311 4.667 4.350 0.011 0.000 0.288 45 T C -0.294 174.565 174.700 0.266 0.000 0.992 45 T CA -0.176 62.034 62.100 0.183 0.000 0.909 45 T CB -0.089 68.946 68.868 0.278 0.000 1.133 45 T HN 0.519 nan 8.240 nan 0.000 0.530 46 D N 1.099 121.589 120.400 0.149 0.000 2.329 46 D HA 0.327 4.974 4.640 0.011 0.000 0.232 46 D C 1.254 177.619 176.300 0.109 0.000 1.088 46 D CA -0.619 53.449 54.000 0.114 0.000 0.835 46 D CB 1.858 42.696 40.800 0.063 0.000 1.078 46 D HN -0.054 nan 8.370 nan 0.000 0.495 47 V N 4.410 124.385 119.914 0.102 0.000 2.379 47 V HA -0.121 4.005 4.120 0.011 0.000 0.245 47 V C 1.563 177.673 176.094 0.026 0.000 1.044 47 V CA 1.512 63.860 62.300 0.080 0.000 1.036 47 V CB -0.360 31.510 31.823 0.078 0.000 0.664 47 V HN 0.576 nan 8.190 nan 0.000 0.453 48 E N 1.039 121.235 120.200 -0.007 0.000 2.331 48 E HA -0.172 4.184 4.350 0.011 0.000 0.199 48 E C 2.371 178.944 176.600 -0.045 0.000 1.008 48 E CA 1.491 57.852 56.400 -0.065 0.000 0.843 48 E CB -0.480 29.187 29.700 -0.056 0.000 0.761 48 E HN 0.879 nan 8.360 nan 0.000 0.507 49 S N 0.378 116.096 115.700 0.030 0.000 2.428 49 S HA -0.081 4.396 4.470 0.011 0.000 0.230 49 S C 2.107 176.850 174.600 0.238 0.000 1.014 49 S CA 0.975 59.226 58.200 0.084 0.000 0.957 49 S CB -0.288 62.966 63.200 0.089 0.000 0.784 49 S HN 0.208 nan 8.310 nan 0.000 0.499 50 V N -0.571 119.490 119.914 0.246 0.000 3.471 50 V HA 0.321 4.448 4.120 0.011 0.000 0.258 50 V C 2.031 178.328 176.094 0.338 0.000 1.192 50 V CA 0.373 62.912 62.300 0.399 0.000 1.116 50 V CB -0.883 31.053 31.823 0.188 0.000 0.792 50 V HN 0.454 nan 8.190 nan 0.000 0.459 51 L N 0.783 122.026 121.223 0.035 0.000 2.042 51 L HA -0.024 4.322 4.340 0.011 0.000 0.210 51 L C 0.386 177.200 176.870 -0.094 0.000 1.076 51 L CA 1.882 56.559 54.840 -0.272 0.000 0.749 51 L CB -2.358 39.084 42.059 -1.028 0.000 0.893 51 L HN 0.334 nan 8.230 nan 0.000 0.432 52 P HA -0.233 nan 4.420 nan 0.000 0.217 52 P C 1.551 178.846 177.300 -0.008 0.000 1.151 52 P CA 1.702 64.775 63.100 -0.046 0.000 0.849 52 P CB -0.202 31.379 31.700 -0.199 0.000 0.787 53 F N 0.296 120.314 119.950 0.113 0.000 2.307 53 F HA -0.115 4.419 4.527 0.012 0.000 0.301 53 F C 2.730 178.627 175.800 0.162 0.000 1.076 53 F CA 0.999 59.083 58.000 0.139 0.000 1.383 53 F CB -0.965 38.128 39.000 0.155 0.000 1.055 53 F HN -0.135 nan 8.300 nan 0.000 0.526 54 R N 0.505 121.181 120.500 0.293 0.000 2.204 54 R HA -0.206 4.141 4.340 0.011 0.000 0.253 54 R C 0.533 176.885 176.300 0.086 0.000 1.172 54 R CA 1.902 58.049 56.100 0.079 0.000 0.994 54 R CB -0.289 29.777 30.300 -0.391 0.000 0.874 54 R HN 0.216 nan 8.270 nan 0.000 0.462 55 D N -0.416 120.032 120.400 0.080 0.000 2.479 55 D HA 0.103 4.749 4.640 0.011 0.000 0.218 55 D C -0.327 176.008 176.300 0.058 0.000 1.177 55 D CA 0.022 54.047 54.000 0.041 0.000 0.830 55 D CB 0.687 41.484 40.800 -0.004 0.000 1.014 55 D HN -0.021 nan 8.370 nan 0.000 0.503 56 S N 0.455 116.220 115.700 0.108 0.000 2.553 56 S HA -0.042 4.435 4.470 0.011 0.000 0.293 56 S C 1.559 176.204 174.600 0.075 0.000 1.296 56 S CA 0.270 58.535 58.200 0.108 0.000 1.046 56 S CB 0.718 64.029 63.200 0.185 0.000 0.810 56 S HN 0.341 nan 8.310 nan 0.000 0.505 57 S N 0.621 116.354 115.700 0.055 0.000 2.548 57 S HA 0.099 4.576 4.470 0.011 0.000 0.215 57 S C 0.662 175.283 174.600 0.035 0.000 0.976 57 S CA 0.095 58.321 58.200 0.043 0.000 0.908 57 S CB -0.177 63.043 63.200 0.033 0.000 0.781 57 S HN 0.816 nan 8.310 nan 0.000 0.519 58 T N 0.054 114.631 114.554 0.038 0.000 2.859 58 T HA 0.604 4.961 4.350 0.011 0.000 0.281 58 T C -3.342 171.318 174.700 -0.067 0.000 1.005 58 T CA -2.619 59.475 62.100 -0.010 0.000 1.025 58 T CB 1.151 70.021 68.868 0.004 0.000 0.977 58 T HN -0.174 nan 8.240 nan 0.000 0.458 59 P HA 0.133 nan 4.420 nan 0.000 0.263 59 P C -0.494 176.620 177.300 -0.310 0.000 1.168 59 P CA 0.340 63.245 63.100 -0.326 0.000 0.759 59 P CB 0.190 31.465 31.700 -0.707 0.000 0.782 60 T N 2.227 116.733 114.554 -0.080 0.000 2.912 60 T HA 0.413 4.770 4.350 0.011 0.000 0.299 60 T C -1.615 173.157 174.700 0.119 0.000 1.052 60 T CA -0.409 61.688 62.100 -0.004 0.000 0.996 60 T CB 1.137 70.010 68.868 0.008 0.000 1.070 60 T HN 0.349 nan 8.240 nan 0.000 0.465 61 W N 4.801 126.027 121.300 -0.122 0.000 2.443 61 W HA 0.609 5.276 4.660 0.012 0.000 0.303 61 W C -1.740 174.621 176.519 -0.264 0.000 0.991 61 W CA -2.234 55.021 57.345 -0.150 0.000 1.522 61 W CB -0.326 29.082 29.460 -0.087 0.000 1.315 61 W HN 0.568 nan 8.180 nan 0.000 0.419 62 I N 5.877 126.364 120.570 -0.138 0.000 2.379 62 I HA 0.043 4.220 4.170 0.011 0.000 0.290 62 I C 0.328 176.202 176.117 -0.405 0.000 1.063 62 I CA 0.058 61.139 61.300 -0.365 0.000 1.351 62 I CB 0.378 38.200 38.000 -0.296 0.000 1.410 62 I HN 0.321 nan 8.210 nan 0.000 0.505 63 N N 8.374 126.729 118.700 -0.575 0.000 2.518 63 N HA 0.410 5.157 4.740 0.011 0.000 0.254 63 N C -1.006 174.247 175.510 -0.429 0.000 0.979 63 N CA -0.411 52.354 53.050 -0.476 0.000 0.930 63 N CB 0.787 38.921 38.487 -0.589 0.000 1.152 63 N HN 0.444 nan 8.380 nan 0.000 0.505 64 I N 2.596 122.911 120.570 -0.424 0.000 2.312 64 I HA 0.217 4.394 4.170 0.011 0.000 0.291 64 I C 0.037 176.038 176.117 -0.193 0.000 1.031 64 I CA -0.214 60.886 61.300 -0.334 0.000 1.293 64 I CB 1.119 38.922 38.000 -0.328 0.000 1.403 64 I HN 0.361 nan 8.210 nan 0.000 0.484 65 T N 4.129 118.555 114.554 -0.215 0.000 2.797 65 T HA 0.590 4.946 4.350 0.011 0.000 0.279 65 T C 0.311 174.993 174.700 -0.031 0.000 0.991 65 T CA -0.581 61.455 62.100 -0.107 0.000 0.979 65 T CB 1.574 70.361 68.868 -0.134 0.000 0.943 65 T HN 0.989 nan 8.240 nan 0.000 0.444 66 G N 2.608 111.443 108.800 0.058 0.000 2.734 66 G HA2 -0.165 3.802 3.960 0.011 0.000 0.277 66 G HA3 -0.165 3.802 3.960 0.011 0.000 0.277 66 G C 0.343 175.206 174.900 -0.061 0.000 1.099 66 G CA -0.111 45.059 45.100 0.117 0.000 1.218 66 G HN 1.013 nan 8.290 nan 0.000 0.554 67 I N -1.318 119.188 120.570 -0.107 0.000 3.735 67 I HA 0.182 4.358 4.170 0.011 0.000 0.310 67 I C 1.894 177.772 176.117 -0.399 0.000 1.270 67 I CA 0.663 61.881 61.300 -0.137 0.000 1.207 67 I CB -0.575 37.441 38.000 0.026 0.000 1.013 67 I HN 0.525 nan 8.210 nan 0.000 0.452 68 H N -0.033 118.669 119.070 -0.614 0.000 2.489 68 H HA 0.105 4.668 4.556 0.011 0.000 0.293 68 H C 0.996 176.206 175.328 -0.196 0.000 1.066 68 H CA 0.480 56.166 56.048 -0.604 0.000 1.305 68 H CB -0.390 29.120 29.762 -0.421 0.000 1.386 68 H HN 0.145 nan 8.280 nan 0.000 0.551 69 R N 2.397 122.509 120.500 -0.647 0.000 4.154 69 R HA -0.008 4.338 4.340 0.011 0.000 0.186 69 R C 1.044 177.223 176.300 -0.201 0.000 1.750 69 R CA 0.716 56.548 56.100 -0.447 0.000 1.431 69 R CB -0.701 29.191 30.300 -0.680 0.000 1.383 69 R HN 0.721 nan 8.270 nan 0.000 0.788 70 T N -1.697 112.796 114.554 -0.102 0.000 2.803 70 T HA -0.199 4.157 4.350 0.011 0.000 0.269 70 T C 1.359 176.037 174.700 -0.037 0.000 1.052 70 T CA 1.645 63.723 62.100 -0.036 0.000 1.136 70 T CB -0.005 68.870 68.868 0.010 0.000 0.864 70 T HN 0.483 nan 8.240 nan 0.000 0.467 71 D N 1.385 121.749 120.400 -0.060 0.000 2.133 71 D HA -0.122 4.525 4.640 0.011 0.000 0.195 71 D C 2.149 178.430 176.300 -0.031 0.000 0.997 71 D CA 1.246 55.217 54.000 -0.049 0.000 0.840 71 D CB -0.704 40.052 40.800 -0.073 0.000 0.947 71 D HN 0.482 nan 8.370 nan 0.000 0.452 72 V N 1.192 121.077 119.914 -0.047 0.000 2.283 72 V HA -0.196 3.930 4.120 0.011 0.000 0.243 72 V C 3.002 179.146 176.094 0.083 0.000 1.039 72 V CA 1.052 63.362 62.300 0.017 0.000 1.016 72 V CB -0.445 31.404 31.823 0.043 0.000 0.650 72 V HN 0.080 nan 8.190 nan 0.000 0.449 73 V N -0.027 119.939 119.914 0.087 0.000 2.324 73 V HA -0.385 3.741 4.120 0.011 0.000 0.250 73 V C 2.459 178.589 176.094 0.060 0.000 1.060 73 V CA 2.543 64.913 62.300 0.117 0.000 1.042 73 V CB -0.706 31.138 31.823 0.035 0.000 0.650 73 V HN 0.642 nan 8.190 nan 0.000 0.450 74 Q N -0.169 119.646 119.800 0.026 0.000 2.084 74 Q HA -0.273 4.074 4.340 0.011 0.000 0.202 74 Q C 2.381 178.417 176.000 0.060 0.000 0.978 74 Q CA 2.018 57.833 55.803 0.020 0.000 0.844 74 Q CB -0.057 28.685 28.738 0.007 0.000 0.898 74 Q HN 0.530 nan 8.270 nan 0.000 0.426 75 R N -0.362 120.181 120.500 0.071 0.000 2.066 75 R HA -0.086 4.261 4.340 0.011 0.000 0.232 75 R C 2.050 178.452 176.300 0.170 0.000 1.131 75 R CA 1.739 57.896 56.100 0.095 0.000 0.955 75 R CB -0.727 29.606 30.300 0.055 0.000 0.851 75 R HN 0.189 nan 8.270 nan 0.000 0.432 76 V N 0.480 120.506 119.914 0.186 0.000 2.332 76 V HA -0.161 3.966 4.120 0.011 0.000 0.248 76 V C 2.285 178.595 176.094 0.359 0.000 1.055 76 V CA 2.091 64.574 62.300 0.304 0.000 1.038 76 V CB -1.217 30.733 31.823 0.212 0.000 0.651 76 V HN 0.665 nan 8.190 nan 0.000 0.450 77 G N -0.341 108.571 108.800 0.187 0.000 2.480 77 G HA2 -0.270 3.697 3.960 0.011 0.000 0.216 77 G HA3 -0.270 3.697 3.960 0.011 0.000 0.216 77 G C 1.452 176.419 174.900 0.112 0.000 1.200 77 G CA 1.056 46.205 45.100 0.082 0.000 0.782 77 G HN 0.569 nan 8.290 nan 0.000 0.554 78 E N -0.485 119.789 120.200 0.123 0.000 2.077 78 E HA -0.109 4.248 4.350 0.011 0.000 0.193 78 E C 2.127 178.815 176.600 0.148 0.000 0.989 78 E CA 0.813 57.278 56.400 0.108 0.000 0.800 78 E CB -0.259 29.500 29.700 0.100 0.000 0.746 78 E HN 0.421 nan 8.360 nan 0.000 0.452 79 F N 0.237 120.232 119.950 0.075 0.000 2.126 79 F HA -0.183 4.351 4.527 0.011 0.000 0.299 79 F C 1.563 177.326 175.800 -0.062 0.000 1.096 79 F CA 1.439 59.443 58.000 0.008 0.000 1.255 79 F CB -0.072 38.938 39.000 0.017 0.000 0.997 79 F HN -0.064 nan 8.300 nan 0.000 0.479 80 F N 0.202 120.207 119.950 0.091 0.000 2.811 80 F HA 0.240 4.774 4.527 0.012 0.000 0.301 80 F C 1.707 177.433 175.800 -0.124 0.000 1.151 80 F CA 0.581 58.565 58.000 -0.027 0.000 1.412 80 F CB -0.407 38.598 39.000 0.008 0.000 1.113 80 F HN 0.090 nan 8.300 nan 0.000 0.579 81 G N 1.696 110.514 108.800 0.030 0.000 2.225 81 G HA2 -0.314 3.653 3.960 0.011 0.000 0.264 81 G HA3 -0.314 3.653 3.960 0.011 0.000 0.264 81 G C -0.006 174.840 174.900 -0.090 0.000 1.060 81 G CA -0.286 44.802 45.100 -0.021 0.000 0.833 81 G HN 0.329 nan 8.290 nan 0.000 0.498 82 I N 0.678 121.134 120.570 -0.190 0.000 2.371 82 I HA 0.235 4.412 4.170 0.011 0.000 0.290 82 I C 1.117 177.151 176.117 -0.138 0.000 1.028 82 I CA -1.178 59.881 61.300 -0.402 0.000 1.345 82 I CB 0.757 38.445 38.000 -0.520 0.000 1.407 82 I HN 0.243 nan 8.210 nan 0.000 0.501 83 H N 9.268 128.217 119.070 -0.202 0.000 3.094 83 H HA 0.013 4.576 4.556 0.011 0.000 0.320 83 H C -1.859 173.373 175.328 -0.160 0.000 1.000 83 H CA -1.577 54.388 56.048 -0.139 0.000 1.413 83 H CB 0.816 30.499 29.762 -0.131 0.000 1.405 83 H HN 0.323 nan 8.280 nan 0.000 0.586 84 P HA -0.177 nan 4.420 nan 0.000 0.217 84 P C 1.768 178.813 177.300 -0.425 0.000 1.148 84 P CA 1.172 64.088 63.100 -0.306 0.000 0.828 84 P CB 0.199 31.790 31.700 -0.182 0.000 0.783 85 L N -1.343 119.425 121.223 -0.758 0.000 2.042 85 L HA -0.170 4.177 4.340 0.011 0.000 0.210 85 L C 2.300 179.003 176.870 -0.277 0.000 1.076 85 L CA 1.436 56.018 54.840 -0.430 0.000 0.749 85 L CB -0.929 40.911 42.059 -0.365 0.000 0.893 85 L HN -0.093 nan 8.230 nan 0.000 0.432 86 V N 0.033 119.731 119.914 -0.360 0.000 2.307 86 V HA -0.288 3.838 4.120 0.011 0.000 0.245 86 V C 2.388 178.176 176.094 -0.510 0.000 1.045 86 V CA 1.601 63.593 62.300 -0.512 0.000 1.024 86 V CB -0.420 30.951 31.823 -0.754 0.000 0.651 86 V HN 0.343 nan 8.190 nan 0.000 0.449 87 L N -0.093 120.883 121.223 -0.412 0.000 2.079 87 L HA -0.249 4.098 4.340 0.011 0.000 0.210 87 L C 2.609 179.342 176.870 -0.228 0.000 1.081 87 L CA 2.076 56.715 54.840 -0.336 0.000 0.752 87 L CB -0.651 41.264 42.059 -0.241 0.000 0.896 87 L HN 0.455 nan 8.230 nan 0.000 0.433 88 E N 0.349 120.441 120.200 -0.180 0.000 2.051 88 E HA -0.250 4.106 4.350 0.011 0.000 0.192 88 E C 1.687 178.252 176.600 -0.058 0.000 0.991 88 E CA 1.551 57.890 56.400 -0.101 0.000 0.799 88 E CB 0.094 29.741 29.700 -0.089 0.000 0.748 88 E HN 0.442 nan 8.360 nan 0.000 0.449 89 D N 0.590 120.968 120.400 -0.036 0.000 2.149 89 D HA -0.188 4.458 4.640 0.011 0.000 0.198 89 D C 2.019 178.379 176.300 0.100 0.000 0.990 89 D CA 0.986 55.037 54.000 0.084 0.000 0.839 89 D CB -0.296 40.664 40.800 0.267 0.000 0.948 89 D HN 0.344 nan 8.370 nan 0.000 0.460 90 I N 0.312 120.883 120.570 0.001 0.000 2.163 90 I HA -0.261 3.916 4.170 0.011 0.000 0.243 90 I C 2.137 178.245 176.117 -0.015 0.000 1.085 90 I CA 1.011 62.279 61.300 -0.053 0.000 1.347 90 I CB -0.224 37.537 38.000 -0.397 0.000 1.044 90 I HN -0.014 nan 8.210 nan 0.000 0.408 91 L N -0.228 120.984 121.223 -0.018 0.000 2.509 91 L HA 0.035 4.381 4.340 0.011 0.000 0.222 91 L C 0.933 177.833 176.870 0.051 0.000 1.123 91 L CA 0.110 54.996 54.840 0.077 0.000 0.856 91 L CB -0.490 41.613 42.059 0.074 0.000 0.985 91 L HN 0.235 nan 8.230 nan 0.000 0.456 92 N N 0.644 119.331 118.700 -0.022 0.000 2.422 92 N HA 0.124 4.870 4.740 0.011 0.000 0.266 92 N C 0.342 175.745 175.510 -0.178 0.000 1.007 92 N CA -0.094 52.889 53.050 -0.113 0.000 0.941 92 N CB 2.080 40.534 38.487 -0.055 0.000 1.115 92 N HN -0.042 nan 8.380 nan 0.000 0.492 93 V N 0.968 120.625 119.914 -0.430 0.000 3.376 93 V HA 0.369 4.495 4.120 0.011 0.000 0.313 93 V C -0.266 175.618 176.094 -0.349 0.000 1.393 93 V CA -0.081 62.023 62.300 -0.326 0.000 1.125 93 V CB -0.639 31.086 31.823 -0.163 0.000 1.037 93 V HN 0.527 nan 8.190 nan 0.000 0.440 94 H N 1.964 121.043 119.070 0.014 0.000 2.638 94 H HA 0.779 5.341 4.556 0.011 0.000 0.303 94 H C -0.679 174.666 175.328 0.029 0.000 1.034 94 H CA -0.073 55.985 56.048 0.018 0.000 1.225 94 H CB 1.138 30.903 29.762 0.005 0.000 1.394 94 H HN 0.530 nan 8.280 nan 0.000 0.477 95 Q N 1.908 121.775 119.800 0.111 0.000 2.574 95 Q HA 0.130 4.477 4.340 0.011 0.000 0.265 95 Q C -0.806 175.236 176.000 0.070 0.000 0.975 95 Q CA -0.846 55.002 55.803 0.076 0.000 0.923 95 Q CB 2.760 31.524 28.738 0.044 0.000 1.518 95 Q HN 0.585 nan 8.270 nan 0.000 0.401 96 R N 2.897 123.438 120.500 0.067 0.000 2.494 96 R HA 0.075 4.421 4.340 0.011 0.000 0.291 96 R C -2.302 174.020 176.300 0.036 0.000 0.953 96 R CA -0.145 55.992 56.100 0.062 0.000 1.098 96 R CB 0.228 30.563 30.300 0.058 0.000 0.911 96 R HN 0.234 nan 8.270 nan 0.000 0.407 97 P HA 0.021 nan 4.420 nan 0.000 0.267 97 P C -1.252 176.032 177.300 -0.026 0.000 1.201 97 P CA 0.310 63.412 63.100 0.003 0.000 0.775 97 P CB 0.546 32.269 31.700 0.039 0.000 0.854 98 K N -0.973 119.372 120.400 -0.093 0.000 2.711 98 K HA 0.616 4.942 4.320 0.011 0.000 0.294 98 K C -2.014 174.458 176.600 -0.213 0.000 1.037 98 K CA -0.986 55.234 56.287 -0.113 0.000 0.858 98 K CB 0.715 33.169 32.500 -0.077 0.000 1.521 98 K HN 0.042 nan 8.250 nan 0.000 0.386 99 V N 0.475 120.262 119.914 -0.212 0.000 2.638 99 V HA 0.509 4.636 4.120 0.011 0.000 0.306 99 V C -1.071 174.816 176.094 -0.346 0.000 1.052 99 V CA -0.701 61.392 62.300 -0.344 0.000 0.885 99 V CB 1.544 33.116 31.823 -0.418 0.000 0.999 99 V HN 0.819 nan 8.190 nan 0.000 0.424 100 E N 2.930 122.938 120.200 -0.319 0.000 2.266 100 E HA 0.645 5.002 4.350 0.011 0.000 0.268 100 E C -1.859 174.473 176.600 -0.447 0.000 0.879 100 E CA -0.606 55.624 56.400 -0.285 0.000 0.762 100 E CB 2.804 32.502 29.700 -0.002 0.000 1.199 100 E HN 0.546 nan 8.360 nan 0.000 0.422 101 F N 2.197 121.966 119.950 -0.301 0.000 2.402 101 F HA 0.447 4.981 4.527 0.011 0.000 0.355 101 F C -0.423 175.088 175.800 -0.482 0.000 1.123 101 F CA -0.547 57.311 58.000 -0.237 0.000 1.021 101 F CB 0.587 39.482 39.000 -0.174 0.000 1.160 101 F HN 0.348 nan 8.300 nan 0.000 0.451 102 F N 1.055 120.915 119.950 -0.150 0.000 2.572 102 F HA 0.381 4.915 4.527 0.011 0.000 0.342 102 F C 1.566 177.240 175.800 -0.210 0.000 1.064 102 F CA -0.861 56.952 58.000 -0.311 0.000 1.008 102 F CB 0.670 39.172 39.000 -0.829 0.000 1.303 102 F HN 0.341 nan 8.300 nan 0.000 0.492 103 E N 0.815 121.041 120.200 0.044 0.000 2.110 103 E HA -0.287 4.070 4.350 0.011 0.000 0.225 103 E C 0.617 177.265 176.600 0.080 0.000 1.063 103 E CA 2.209 58.640 56.400 0.052 0.000 0.906 103 E CB -0.482 29.262 29.700 0.073 0.000 0.795 103 E HN 0.558 nan 8.360 nan 0.000 0.479 104 N N -1.048 117.731 118.700 0.131 0.000 2.282 104 N HA 0.154 4.900 4.740 0.011 0.000 0.240 104 N C -0.918 174.825 175.510 0.388 0.000 1.182 104 N CA -0.120 53.069 53.050 0.232 0.000 0.874 104 N CB 0.605 39.245 38.487 0.255 0.000 1.126 104 N HN 0.208 nan 8.380 nan 0.000 0.516 105 Y N -4.050 116.383 120.300 0.221 0.000 2.620 105 Y HA 0.558 5.114 4.550 0.011 0.000 0.331 105 Y C -1.624 174.465 175.900 0.315 0.000 1.173 105 Y CA -1.537 56.698 58.100 0.226 0.000 1.076 105 Y CB 0.502 39.059 38.460 0.161 0.000 1.336 105 Y HN -0.298 nan 8.280 nan 0.000 0.459 106 V N 3.538 123.673 119.914 0.368 0.000 2.427 106 V HA 0.451 4.577 4.120 0.011 0.000 0.286 106 V C -0.907 175.418 176.094 0.386 0.000 1.034 106 V CA -0.485 61.963 62.300 0.246 0.000 0.893 106 V CB 1.329 33.234 31.823 0.137 0.000 0.982 106 V HN 0.673 nan 8.190 nan 0.000 0.452 107 F N 6.356 126.389 119.950 0.137 0.000 2.482 107 F HA 0.779 5.313 4.527 0.012 0.000 0.331 107 F C -0.590 175.220 175.800 0.017 0.000 1.115 107 F CA -1.497 56.599 58.000 0.160 0.000 0.955 107 F CB 1.164 40.344 39.000 0.301 0.000 1.136 107 F HN 0.328 nan 8.300 nan 0.000 0.452 108 I N 6.483 126.778 120.570 -0.458 0.000 2.533 108 I HA 0.453 4.630 4.170 0.011 0.000 0.290 108 I C -1.263 174.517 176.117 -0.562 0.000 1.056 108 I CA -1.136 59.871 61.300 -0.489 0.000 1.057 108 I CB 2.186 40.081 38.000 -0.174 0.000 1.240 108 I HN 0.245 nan 8.210 nan 0.000 0.423 109 V N 6.756 126.373 119.914 -0.495 0.000 2.459 109 V HA 0.594 4.721 4.120 0.011 0.000 0.295 109 V C -0.148 175.888 176.094 -0.098 0.000 1.029 109 V CA -0.495 61.645 62.300 -0.266 0.000 0.874 109 V CB 1.671 33.346 31.823 -0.246 0.000 0.985 109 V HN 0.489 nan 8.190 nan 0.000 0.438 110 L N 3.826 125.043 121.223 -0.011 0.000 2.327 110 L HA 0.734 5.081 4.340 0.011 0.000 0.258 110 L C -0.508 176.393 176.870 0.051 0.000 1.024 110 L CA -1.052 53.818 54.840 0.050 0.000 0.825 110 L CB 2.375 44.494 42.059 0.101 0.000 1.386 110 L HN 0.398 nan 8.230 nan 0.000 0.417 111 K N 1.803 122.244 120.400 0.069 0.000 2.166 111 K HA 0.675 5.002 4.320 0.011 0.000 0.245 111 K C -1.041 175.509 176.600 -0.083 0.000 0.967 111 K CA -0.491 55.748 56.287 -0.080 0.000 0.863 111 K CB 2.225 34.577 32.500 -0.248 0.000 1.107 111 K HN 0.610 nan 8.250 nan 0.000 0.436 112 M N 2.542 121.964 119.600 -0.297 0.000 2.122 112 M HA 0.362 4.849 4.480 0.011 0.000 0.269 112 M C -1.707 174.397 176.300 -0.327 0.000 0.954 112 M CA -0.477 54.667 55.300 -0.261 0.000 0.998 112 M CB 0.687 33.188 32.600 -0.166 0.000 1.755 112 M HN 0.406 nan 8.290 nan 0.000 0.459 113 F N 1.297 121.092 119.950 -0.259 0.000 2.380 113 F HA 0.682 5.217 4.527 0.013 0.000 0.319 113 F C 0.597 176.337 175.800 -0.101 0.000 1.113 113 F CA -0.133 57.782 58.000 -0.141 0.000 1.056 113 F CB 1.963 40.879 39.000 -0.140 0.000 1.289 113 F HN 0.367 nan 8.300 nan 0.000 0.515 114 T N 0.759 115.446 114.554 0.221 0.000 2.921 114 T HA 0.274 4.631 4.350 0.011 0.000 0.297 114 T C -2.013 172.820 174.700 0.221 0.000 1.013 114 T CA -0.490 61.696 62.100 0.142 0.000 0.990 114 T CB 0.783 69.693 68.868 0.070 0.000 1.023 114 T HN 0.359 nan 8.240 nan 0.000 0.447 115 Y N 2.828 123.154 120.300 0.042 0.000 2.328 115 Y HA 0.480 5.037 4.550 0.012 0.000 0.336 115 Y C -0.461 175.452 175.900 0.021 0.000 0.960 115 Y CA -1.374 56.746 58.100 0.033 0.000 1.134 115 Y CB 1.107 39.575 38.460 0.014 0.000 1.166 115 Y HN 0.524 nan 8.280 nan 0.000 0.464 116 D N 5.627 125.795 120.400 -0.388 0.000 2.339 116 D HA 0.156 4.803 4.640 0.011 0.000 0.241 116 D C -0.317 175.576 176.300 -0.677 0.000 1.183 116 D CA -0.098 53.676 54.000 -0.376 0.000 0.859 116 D CB 0.597 41.239 40.800 -0.263 0.000 1.067 116 D HN 0.563 nan 8.370 nan 0.000 0.484 117 K N 2.626 122.825 120.400 -0.335 0.000 2.234 117 K HA -0.024 4.302 4.320 0.011 0.000 0.251 117 K C 1.587 178.047 176.600 -0.233 0.000 1.011 117 K CA 0.735 56.924 56.287 -0.165 0.000 0.889 117 K CB 0.370 32.887 32.500 0.028 0.000 1.011 117 K HN 0.761 nan 8.250 nan 0.000 0.505 118 N N -0.683 117.924 118.700 -0.155 0.000 2.309 118 N HA -0.323 4.424 4.740 0.011 0.000 0.227 118 N C 0.017 175.087 175.510 -0.734 0.000 0.815 118 N CA 1.710 54.557 53.050 -0.338 0.000 2.729 118 N CB -1.002 37.408 38.487 -0.127 0.000 0.821 118 N HN 0.333 nan 8.380 nan 0.000 0.479 119 L N 3.318 124.224 121.223 -0.529 0.000 2.397 119 L HA 0.361 4.708 4.340 0.011 0.000 0.263 119 L C -0.607 175.985 176.870 -0.464 0.000 1.136 119 L CA -0.901 53.656 54.840 -0.471 0.000 1.019 119 L CB -0.582 41.327 42.059 -0.250 0.000 1.352 119 L HN 0.135 nan 8.230 nan 0.000 0.420 120 H N 2.458 121.446 119.070 -0.137 0.000 3.432 120 H HA 0.427 4.990 4.556 0.012 0.000 0.252 120 H C -0.145 175.120 175.328 -0.106 0.000 1.397 120 H CA 0.214 56.169 56.048 -0.155 0.000 1.549 120 H CB -0.272 29.513 29.762 0.039 0.000 1.699 120 H HN 0.658 nan 8.280 nan 0.000 0.523 121 E N 2.957 123.019 120.200 -0.230 0.000 2.335 121 E HA 0.404 4.761 4.350 0.011 0.000 0.280 121 E C -1.883 174.694 176.600 -0.040 0.000 0.918 121 E CA -1.194 55.172 56.400 -0.057 0.000 0.765 121 E CB 1.263 30.923 29.700 -0.066 0.000 1.218 121 E HN 0.445 nan 8.360 nan 0.000 0.425 122 L N 1.740 123.052 121.223 0.147 0.000 2.409 122 L HA 0.715 5.062 4.340 0.011 0.000 0.272 122 L C -1.078 175.934 176.870 0.236 0.000 0.980 122 L CA -0.480 54.507 54.840 0.245 0.000 0.826 122 L CB 1.708 43.999 42.059 0.386 0.000 1.268 122 L HN 0.523 nan 8.230 nan 0.000 0.407 123 E N 2.879 123.211 120.200 0.220 0.000 2.222 123 E HA 0.583 4.940 4.350 0.011 0.000 0.267 123 E C -0.814 175.903 176.600 0.194 0.000 0.963 123 E CA -0.706 55.813 56.400 0.199 0.000 0.837 123 E CB 2.059 31.860 29.700 0.169 0.000 1.183 123 E HN 0.759 nan 8.360 nan 0.000 0.403 124 S N 0.039 115.775 115.700 0.059 0.000 2.634 124 S HA 0.536 5.013 4.470 0.011 0.000 0.296 124 S C -0.544 173.994 174.600 -0.103 0.000 1.104 124 S CA -0.863 57.199 58.200 -0.231 0.000 0.920 124 S CB 2.496 65.252 63.200 -0.739 0.000 1.111 124 S HN 0.547 nan 8.310 nan 0.000 0.493 125 E N 0.224 120.313 120.200 -0.185 0.000 2.266 125 E HA 0.302 4.659 4.350 0.011 0.000 0.268 125 E C -1.233 175.315 176.600 -0.086 0.000 0.879 125 E CA -0.575 55.767 56.400 -0.097 0.000 0.762 125 E CB 1.932 31.542 29.700 -0.150 0.000 1.199 125 E HN 0.738 nan 8.360 nan 0.000 0.422 126 Q N 2.614 122.414 119.800 0.001 0.000 2.259 126 Q HA 0.427 4.773 4.340 0.011 0.000 0.249 126 Q C -1.405 174.639 176.000 0.073 0.000 0.914 126 Q CA -0.610 55.206 55.803 0.022 0.000 0.904 126 Q CB 1.355 30.119 28.738 0.043 0.000 1.213 126 Q HN 0.319 nan 8.270 nan 0.000 0.428 127 V N 2.716 122.684 119.914 0.090 0.000 2.540 127 V HA 0.474 4.601 4.120 0.011 0.000 0.302 127 V C -0.683 175.497 176.094 0.143 0.000 1.035 127 V CA -0.797 61.597 62.300 0.157 0.000 0.873 127 V CB 1.942 33.898 31.823 0.221 0.000 0.992 127 V HN 0.822 nan 8.190 nan 0.000 0.428 128 S N 4.996 120.824 115.700 0.212 0.000 2.537 128 S HA 0.866 5.342 4.470 0.011 0.000 0.301 128 S C -0.668 174.120 174.600 0.313 0.000 1.092 128 S CA -0.628 57.710 58.200 0.229 0.000 1.048 128 S CB 1.512 64.886 63.200 0.291 0.000 1.053 128 S HN 0.536 nan 8.310 nan 0.000 0.501 129 L N 2.331 123.696 121.223 0.238 0.000 2.388 129 L HA 0.669 5.016 4.340 0.011 0.000 0.264 129 L C -1.248 175.811 176.870 0.316 0.000 0.998 129 L CA -0.684 54.289 54.840 0.222 0.000 0.817 129 L CB 1.722 43.827 42.059 0.077 0.000 1.338 129 L HN 0.532 nan 8.230 nan 0.000 0.414 130 I N 3.087 123.823 120.570 0.278 0.000 2.500 130 I HA 0.288 4.465 4.170 0.011 0.000 0.286 130 I C -1.036 175.191 176.117 0.183 0.000 1.063 130 I CA -0.455 61.013 61.300 0.280 0.000 1.062 130 I CB 2.255 40.375 38.000 0.200 0.000 1.223 130 I HN 0.310 nan 8.210 nan 0.000 0.435 131 L N 6.498 127.854 121.223 0.221 0.000 2.292 131 L HA 0.756 5.103 4.340 0.011 0.000 0.284 131 L C -0.194 176.830 176.870 0.257 0.000 1.065 131 L CA 0.573 55.532 54.840 0.199 0.000 0.806 131 L CB 1.420 43.594 42.059 0.192 0.000 1.175 131 L HN 0.675 nan 8.230 nan 0.000 0.431 132 T N 4.072 118.762 114.554 0.227 0.000 3.767 132 T HA 0.379 4.736 4.350 0.011 0.000 0.360 132 T C -0.082 174.761 174.700 0.239 0.000 1.181 132 T CA 0.088 62.349 62.100 0.269 0.000 1.110 132 T CB 0.301 69.340 68.868 0.285 0.000 1.201 132 T HN 0.888 nan 8.240 nan 0.000 0.474 133 K N 2.738 123.261 120.400 0.204 0.000 1.751 133 K HA -0.209 4.118 4.320 0.011 0.000 0.134 133 K C -0.172 176.518 176.600 0.150 0.000 1.167 133 K CA 1.964 58.350 56.287 0.165 0.000 0.330 133 K CB -1.019 31.583 32.500 0.169 0.000 0.663 133 K HN 0.656 nan 8.250 nan 0.000 0.817 134 N N 0.284 119.074 118.700 0.151 0.000 2.458 134 N HA 0.247 4.994 4.740 0.011 0.000 0.274 134 N C -1.232 174.352 175.510 0.125 0.000 1.242 134 N CA 0.027 53.146 53.050 0.115 0.000 0.904 134 N CB 0.293 38.828 38.487 0.081 0.000 1.206 134 N HN 0.225 nan 8.380 nan 0.000 0.510 135 C N 0.317 119.711 119.300 0.158 0.000 2.563 135 C HA 0.541 5.008 4.460 0.011 0.000 0.314 135 C C 0.178 175.227 174.990 0.098 0.000 1.199 135 C CA -0.669 58.435 59.018 0.145 0.000 1.564 135 C CB 2.061 29.936 27.740 0.225 0.000 2.173 135 C HN 0.065 nan 8.230 nan 0.000 0.485 136 V N 4.903 124.860 119.914 0.072 0.000 2.304 136 V HA 0.327 4.454 4.120 0.011 0.000 0.278 136 V C -0.169 175.937 176.094 0.019 0.000 1.018 136 V CA -0.204 62.116 62.300 0.034 0.000 0.814 136 V CB 0.926 32.722 31.823 -0.044 0.000 1.021 136 V HN 0.677 nan 8.190 nan 0.000 0.440 137 L N 5.744 126.924 121.223 -0.072 0.000 2.360 137 L HA 0.528 4.875 4.340 0.011 0.000 0.276 137 L C -0.022 176.750 176.870 -0.163 0.000 1.121 137 L CA 0.366 55.070 54.840 -0.227 0.000 0.845 137 L CB 0.846 42.738 42.059 -0.279 0.000 1.143 137 L HN 0.651 nan 8.230 nan 0.000 0.452 138 M N 4.148 123.555 119.600 -0.321 0.000 2.393 138 M HA 0.572 5.059 4.480 0.011 0.000 0.316 138 M C -1.755 174.320 176.300 -0.376 0.000 1.087 138 M CA -0.143 55.066 55.300 -0.152 0.000 0.937 138 M CB 1.611 34.221 32.600 0.016 0.000 1.668 138 M HN 0.278 nan 8.290 nan 0.000 0.438 139 F N 2.768 122.736 119.950 0.029 0.000 2.518 139 F HA 0.545 5.079 4.527 0.011 0.000 0.323 139 F C -0.268 175.563 175.800 0.050 0.000 1.129 139 F CA -0.549 57.466 58.000 0.025 0.000 0.920 139 F CB 2.064 41.086 39.000 0.038 0.000 1.160 139 F HN 0.521 nan 8.300 nan 0.000 0.440 140 Q N 1.836 121.747 119.800 0.186 0.000 2.423 140 Q HA 0.306 4.653 4.340 0.011 0.000 0.278 140 Q C 0.194 176.252 176.000 0.097 0.000 1.097 140 Q CA -0.793 55.089 55.803 0.130 0.000 0.809 140 Q CB 3.014 31.806 28.738 0.090 0.000 1.391 140 Q HN 0.710 nan 8.270 nan 0.000 0.428 141 E N 0.730 120.976 120.200 0.077 0.000 2.122 141 E HA -0.067 4.289 4.350 0.011 0.000 0.190 141 E C -0.352 176.273 176.600 0.042 0.000 0.977 141 E CA 0.942 57.404 56.400 0.102 0.000 0.820 141 E CB 0.406 30.213 29.700 0.178 0.000 0.770 141 E HN 0.368 nan 8.360 nan 0.000 0.462 142 K N -0.123 120.231 120.400 -0.076 0.000 2.546 142 K HA 0.303 4.630 4.320 0.011 0.000 0.264 142 K C -0.658 175.896 176.600 -0.076 0.000 0.937 142 K CA -0.813 55.419 56.287 -0.091 0.000 0.833 142 K CB 1.459 33.794 32.500 -0.275 0.000 1.378 142 K HN -0.236 nan 8.250 nan 0.000 0.432 143 I N 1.841 122.387 120.570 -0.040 0.000 2.948 143 I HA 0.091 4.267 4.170 0.011 0.000 0.303 143 I C 0.697 176.784 176.117 -0.050 0.000 1.224 143 I CA 2.165 63.441 61.300 -0.040 0.000 1.442 143 I CB -0.121 37.862 38.000 -0.027 0.000 1.328 143 I HN 0.946 nan 8.210 nan 0.000 0.578 144 G N 5.856 114.634 108.800 -0.038 0.000 3.380 144 G HA2 0.068 4.035 3.960 0.011 0.000 0.685 144 G HA3 0.068 4.035 3.960 0.011 0.000 0.685 144 G C -0.947 173.923 174.900 -0.049 0.000 1.136 144 G CA -0.254 44.820 45.100 -0.044 0.000 1.011 144 G HN 0.972 nan 8.290 nan 0.000 0.471 145 D N -0.896 119.480 120.400 -0.040 0.000 2.652 145 D HA 0.636 5.283 4.640 0.011 0.000 0.285 145 D C 1.045 177.228 176.300 -0.195 0.000 1.173 145 D CA -0.009 53.935 54.000 -0.093 0.000 0.981 145 D CB 1.017 41.867 40.800 0.084 0.000 1.440 145 D HN 1.214 nan 8.370 nan 0.000 0.485 146 V N -2.349 117.290 119.914 -0.458 0.000 3.649 146 V HA 0.302 4.428 4.120 0.011 0.000 0.275 146 V C 0.513 176.366 176.094 -0.401 0.000 1.281 146 V CA 0.192 62.237 62.300 -0.425 0.000 1.143 146 V CB -1.253 30.293 31.823 -0.461 0.000 0.892 146 V HN 0.407 nan 8.190 nan 0.000 0.441 147 F N 0.580 120.550 119.950 0.033 0.000 2.773 147 F HA 0.285 4.818 4.527 0.011 0.000 0.304 147 F C 1.807 177.665 175.800 0.097 0.000 1.129 147 F CA -0.111 57.926 58.000 0.062 0.000 1.378 147 F CB -0.669 38.438 39.000 0.179 0.000 1.095 147 F HN 0.157 nan 8.300 nan 0.000 0.565 148 D N 1.780 122.272 120.400 0.152 0.000 2.092 148 D HA -0.141 4.506 4.640 0.011 0.000 0.193 148 D C -0.211 176.135 176.300 0.075 0.000 0.994 148 D CA 1.563 55.625 54.000 0.104 0.000 0.828 148 D CB -1.450 39.377 40.800 0.045 0.000 0.963 148 D HN 0.127 nan 8.370 nan 0.000 0.450 149 P HA -0.123 nan 4.420 nan 0.000 0.217 149 P C 1.759 179.072 177.300 0.021 0.000 1.148 149 P CA 0.873 63.990 63.100 0.030 0.000 0.834 149 P CB 0.013 31.721 31.700 0.014 0.000 0.783 150 V N 0.352 120.292 119.914 0.042 0.000 2.427 150 V HA -0.191 3.936 4.120 0.011 0.000 0.248 150 V C 2.783 178.896 176.094 0.031 0.000 1.051 150 V CA 1.638 63.935 62.300 -0.004 0.000 1.048 150 V CB -1.056 30.713 31.823 -0.089 0.000 0.666 150 V HN 0.078 nan 8.190 nan 0.000 0.456 151 R N 0.356 120.937 120.500 0.135 0.000 2.082 151 R HA -0.156 4.191 4.340 0.011 0.000 0.234 151 R C 2.345 178.545 176.300 -0.167 0.000 1.136 151 R CA 1.731 57.864 56.100 0.054 0.000 0.935 151 R CB -0.553 29.763 30.300 0.026 0.000 0.842 151 R HN 0.579 nan 8.270 nan 0.000 0.430 152 E N 1.027 121.138 120.200 -0.148 0.000 2.114 152 E HA -0.248 4.109 4.350 0.011 0.000 0.199 152 E C 1.979 178.444 176.600 -0.225 0.000 1.008 152 E CA 1.305 57.564 56.400 -0.234 0.000 0.810 152 E CB -0.396 29.313 29.700 0.014 0.000 0.739 152 E HN 0.392 nan 8.360 nan 0.000 0.456 153 R N 0.201 120.622 120.500 -0.131 0.000 2.152 153 R HA -0.033 4.313 4.340 0.011 0.000 0.232 153 R C 2.525 178.677 176.300 -0.246 0.000 1.117 153 R CA 0.948 56.972 56.100 -0.126 0.000 0.981 153 R CB -0.285 29.969 30.300 -0.077 0.000 0.870 153 R HN 0.260 nan 8.270 nan 0.000 0.451 154 I N -0.308 120.045 120.570 -0.361 0.000 2.339 154 I HA -0.172 4.005 4.170 0.011 0.000 0.245 154 I C 2.685 178.335 176.117 -0.779 0.000 1.096 154 I CA 0.740 61.703 61.300 -0.562 0.000 1.408 154 I CB -0.256 37.393 38.000 -0.586 0.000 1.092 154 I HN 0.039 nan 8.210 nan 0.000 0.423 155 R N 0.655 120.619 120.500 -0.893 0.000 2.103 155 R HA -0.204 4.143 4.340 0.011 0.000 0.234 155 R C 1.371 177.275 176.300 -0.660 0.000 1.132 155 R CA 1.992 57.400 56.100 -1.154 0.000 0.925 155 R CB -0.228 29.426 30.300 -1.076 0.000 0.842 155 R HN 0.252 nan 8.270 nan 0.000 0.430 156 Y N 0.671 120.842 120.300 -0.215 0.000 2.596 156 Y HA 0.167 4.724 4.550 0.011 0.000 0.316 156 Y C 0.323 176.167 175.900 -0.093 0.000 1.156 156 Y CA -0.555 57.484 58.100 -0.100 0.000 1.300 156 Y CB -0.864 37.563 38.460 -0.055 0.000 1.130 156 Y HN 0.243 nan 8.280 nan 0.000 0.518 157 N N 1.298 119.966 118.700 -0.054 0.000 2.701 157 N HA -0.267 4.480 4.740 0.011 0.000 0.250 157 N C -0.235 175.271 175.510 -0.007 0.000 1.046 157 N CA 0.424 53.449 53.050 -0.043 0.000 0.733 157 N CB -0.490 38.006 38.487 0.014 0.000 0.973 157 N HN 0.393 nan 8.380 nan 0.000 0.541 158 R N -0.396 120.101 120.500 -0.004 0.000 2.649 158 R HA 0.506 4.853 4.340 0.011 0.000 0.270 158 R C 1.698 177.999 176.300 0.000 0.000 1.105 158 R CA 0.020 56.128 56.100 0.014 0.000 1.193 158 R CB -0.064 30.257 30.300 0.034 0.000 1.120 158 R HN 0.312 nan 8.270 nan 0.000 0.561 159 G N 1.149 109.961 108.800 0.021 0.000 2.614 159 G HA2 -0.341 3.626 3.960 0.011 0.000 0.303 159 G HA3 -0.341 3.626 3.960 0.011 0.000 0.303 159 G C 0.549 175.448 174.900 -0.002 0.000 1.270 159 G CA 0.644 45.763 45.100 0.032 0.000 0.988 159 G HN 0.782 nan 8.290 nan 0.000 0.551 160 I N -2.269 118.284 120.570 -0.029 0.000 4.225 160 I HA 0.532 4.708 4.170 0.011 0.000 0.327 160 I C 1.955 177.932 176.117 -0.232 0.000 1.422 160 I CA 0.221 61.441 61.300 -0.132 0.000 1.150 160 I CB 0.179 38.063 38.000 -0.195 0.000 1.192 160 I HN 0.519 nan 8.210 nan 0.000 0.440 161 I N 1.835 122.341 120.570 -0.106 0.000 2.194 161 I HA -0.262 3.914 4.170 0.011 0.000 0.246 161 I C 2.609 178.712 176.117 -0.022 0.000 1.093 161 I CA 1.629 62.910 61.300 -0.032 0.000 1.355 161 I CB -0.032 37.978 38.000 0.018 0.000 1.046 161 I HN 0.263 nan 8.210 nan 0.000 0.413 162 R N 0.720 121.187 120.500 -0.054 0.000 2.115 162 R HA -0.137 4.209 4.340 0.011 0.000 0.230 162 R C 2.144 178.517 176.300 0.122 0.000 1.111 162 R CA 1.173 57.322 56.100 0.082 0.000 0.976 162 R CB -0.407 29.907 30.300 0.024 0.000 0.870 162 R HN 0.421 nan 8.270 nan 0.000 0.445 163 K N 0.220 120.624 120.400 0.005 0.000 2.217 163 K HA -0.019 4.308 4.320 0.011 0.000 0.202 163 K C 0.637 177.215 176.600 -0.037 0.000 1.051 163 K CA 0.898 57.176 56.287 -0.016 0.000 0.952 163 K CB 0.197 32.660 32.500 -0.060 0.000 0.736 163 K HN -0.070 nan 8.250 nan 0.000 0.453 164 K N 0.789 121.129 120.400 -0.100 0.000 2.106 164 K HA 0.274 4.600 4.320 0.011 0.000 0.246 164 K C 0.243 176.878 176.600 0.058 0.000 0.987 164 K CA -0.422 55.789 56.287 -0.126 0.000 0.904 164 K CB 1.232 33.422 32.500 -0.516 0.000 1.071 164 K HN -0.084 nan 8.250 nan 0.000 0.453 165 R N -0.406 120.141 120.500 0.079 0.000 2.542 165 R HA 0.258 4.605 4.340 0.011 0.000 0.227 165 R C 1.540 177.932 176.300 0.154 0.000 1.257 165 R CA 0.496 56.654 56.100 0.097 0.000 1.053 165 R CB -0.012 30.337 30.300 0.082 0.000 1.463 165 R HN 0.757 nan 8.270 nan 0.000 0.550 166 A N 0.818 123.706 122.820 0.113 0.000 1.897 166 A HA -0.170 4.157 4.320 0.011 0.000 0.215 166 A C 1.563 179.246 177.584 0.165 0.000 1.181 166 A CA 1.829 53.937 52.037 0.118 0.000 0.620 166 A CB -0.766 18.288 19.000 0.090 0.000 0.821 166 A HN 0.887 nan 8.150 nan 0.000 0.443 167 D N -1.171 119.347 120.400 0.196 0.000 2.158 167 D HA -0.278 4.369 4.640 0.011 0.000 0.197 167 D C 1.697 178.171 176.300 0.290 0.000 0.995 167 D CA 1.768 55.926 54.000 0.264 0.000 0.846 167 D CB -0.739 40.230 40.800 0.282 0.000 0.941 167 D HN 0.589 nan 8.370 nan 0.000 0.456 168 Y N 0.467 120.839 120.300 0.120 0.000 2.373 168 Y HA -0.007 4.550 4.550 0.012 0.000 0.293 168 Y C 2.288 178.229 175.900 0.068 0.000 1.129 168 Y CA 0.611 58.748 58.100 0.061 0.000 1.226 168 Y CB -0.098 38.345 38.460 -0.028 0.000 1.000 168 Y HN 0.004 nan 8.280 nan 0.000 0.549 169 L N -0.261 121.067 121.223 0.176 0.000 2.027 169 L HA -0.118 4.229 4.340 0.011 0.000 0.206 169 L C 2.187 178.954 176.870 -0.173 0.000 1.074 169 L CA 1.553 56.397 54.840 0.007 0.000 0.745 169 L CB -1.223 40.891 42.059 0.092 0.000 0.898 169 L HN 0.341 nan 8.230 nan 0.000 0.433 170 L N -0.744 120.453 121.223 -0.044 0.000 1.978 170 L HA -0.301 4.045 4.340 0.011 0.000 0.218 170 L C 2.484 179.316 176.870 -0.064 0.000 1.075 170 L CA 2.567 57.401 54.840 -0.009 0.000 0.767 170 L CB -1.297 40.879 42.059 0.194 0.000 0.890 170 L HN 0.556 nan 8.230 nan 0.000 0.434 171 Y N 0.072 120.238 120.300 -0.223 0.000 2.030 171 Y HA -0.372 4.184 4.550 0.011 0.000 0.272 171 Y C 2.646 178.263 175.900 -0.472 0.000 1.185 171 Y CA 2.340 60.047 58.100 -0.654 0.000 1.120 171 Y CB -1.078 36.706 38.460 -1.127 0.000 0.955 171 Y HN 0.300 nan 8.280 nan 0.000 0.495 172 S N 0.563 115.711 115.700 -0.921 0.000 2.383 172 S HA -0.194 4.283 4.470 0.011 0.000 0.229 172 S C 2.046 176.301 174.600 -0.574 0.000 1.030 172 S CA 1.613 59.281 58.200 -0.886 0.000 1.002 172 S CB -0.584 62.321 63.200 -0.492 0.000 0.829 172 S HN 0.502 nan 8.310 nan 0.000 0.467 173 L N 0.632 121.572 121.223 -0.471 0.000 2.027 173 L HA -0.054 4.293 4.340 0.011 0.000 0.206 173 L C 2.183 179.021 176.870 -0.054 0.000 1.074 173 L CA 1.111 55.754 54.840 -0.328 0.000 0.745 173 L CB -0.520 41.161 42.059 -0.630 0.000 0.898 173 L HN 0.285 nan 8.230 nan 0.000 0.433 174 I N 0.120 120.612 120.570 -0.130 0.000 2.286 174 I HA -0.314 3.863 4.170 0.011 0.000 0.248 174 I C 2.168 178.253 176.117 -0.052 0.000 1.115 174 I CA 1.591 62.886 61.300 -0.008 0.000 1.392 174 I CB -0.289 37.750 38.000 0.066 0.000 1.065 174 I HN 0.316 nan 8.210 nan 0.000 0.418 175 D N 0.841 121.074 120.400 -0.278 0.000 2.178 175 D HA -0.150 4.497 4.640 0.011 0.000 0.202 175 D C 2.138 178.380 176.300 -0.098 0.000 0.974 175 D CA 1.282 55.142 54.000 -0.234 0.000 0.841 175 D CB 0.135 40.575 40.800 -0.600 0.000 0.953 175 D HN 0.303 nan 8.370 nan 0.000 0.478 176 A N -0.098 122.664 122.820 -0.098 0.000 1.969 176 A HA -0.025 4.302 4.320 0.011 0.000 0.218 176 A C 2.222 179.761 177.584 -0.076 0.000 1.169 176 A CA 0.850 52.853 52.037 -0.056 0.000 0.635 176 A CB -0.698 18.301 19.000 -0.002 0.000 0.810 176 A HN 0.407 nan 8.150 nan 0.000 0.445 177 L N -0.663 120.550 121.223 -0.017 0.000 2.068 177 L HA -0.057 4.290 4.340 0.011 0.000 0.204 177 L C 2.383 179.331 176.870 0.130 0.000 1.076 177 L CA 0.999 55.834 54.840 -0.008 0.000 0.753 177 L CB -0.104 42.027 42.059 0.120 0.000 0.910 177 L HN 0.177 nan 8.230 nan 0.000 0.439 178 V N -0.100 119.904 119.914 0.149 0.000 2.343 178 V HA -0.289 3.838 4.120 0.011 0.000 0.247 178 V C 2.054 178.196 176.094 0.080 0.000 1.051 178 V CA 1.931 64.329 62.300 0.163 0.000 1.036 178 V CB -0.648 31.211 31.823 0.061 0.000 0.654 178 V HN 0.471 nan 8.190 nan 0.000 0.451 179 D N -0.185 120.247 120.400 0.054 0.000 2.221 179 D HA -0.190 4.457 4.640 0.011 0.000 0.204 179 D C 1.882 178.234 176.300 0.087 0.000 0.982 179 D CA 1.435 55.490 54.000 0.093 0.000 0.857 179 D CB -0.286 40.575 40.800 0.101 0.000 0.934 179 D HN 0.509 nan 8.370 nan 0.000 0.475 180 D N -1.017 119.396 120.400 0.022 0.000 2.219 180 D HA -0.165 4.482 4.640 0.011 0.000 0.205 180 D C 1.499 177.763 176.300 -0.060 0.000 0.970 180 D CA 0.724 54.698 54.000 -0.043 0.000 0.851 180 D CB -0.142 40.567 40.800 -0.152 0.000 0.943 180 D HN 0.255 nan 8.370 nan 0.000 0.488 181 Y N -0.832 119.394 120.300 -0.124 0.000 2.483 181 Y HA -0.076 4.481 4.550 0.011 0.000 0.291 181 Y C 1.800 177.605 175.900 -0.160 0.000 1.143 181 Y CA 0.713 58.720 58.100 -0.155 0.000 1.289 181 Y CB -0.416 37.899 38.460 -0.242 0.000 0.983 181 Y HN 0.074 nan 8.280 nan 0.000 0.556 182 F N -1.713 118.304 119.950 0.113 0.000 2.163 182 F HA -0.216 4.317 4.527 0.010 0.000 0.297 182 F C 2.246 178.062 175.800 0.027 0.000 1.094 182 F CA 0.734 58.758 58.000 0.041 0.000 1.290 182 F CB -0.606 38.386 39.000 -0.015 0.000 1.017 182 F HN -0.208 nan 8.300 nan 0.000 0.483 183 V N 0.406 120.431 119.914 0.184 0.000 2.255 183 V HA -0.322 3.805 4.120 0.011 0.000 0.247 183 V C 2.282 178.421 176.094 0.075 0.000 1.051 183 V CA 1.912 64.272 62.300 0.099 0.000 1.018 183 V CB -0.725 31.128 31.823 0.051 0.000 0.641 183 V HN 0.309 nan 8.190 nan 0.000 0.445 184 L N -0.431 120.816 121.223 0.041 0.000 2.046 184 L HA -0.150 4.197 4.340 0.011 0.000 0.208 184 L C 2.200 179.074 176.870 0.008 0.000 1.077 184 L CA 1.870 56.711 54.840 0.001 0.000 0.747 184 L CB -0.497 41.525 42.059 -0.062 0.000 0.896 184 L HN 0.205 nan 8.230 nan 0.000 0.432 185 L N -0.688 120.590 121.223 0.091 0.000 2.131 185 L HA -0.203 4.143 4.340 0.011 0.000 0.210 185 L C 2.552 179.536 176.870 0.190 0.000 1.092 185 L CA 1.415 56.369 54.840 0.189 0.000 0.759 185 L CB -0.623 41.570 42.059 0.224 0.000 0.903 185 L HN 0.408 nan 8.230 nan 0.000 0.435 186 E N 0.291 120.573 120.200 0.136 0.000 2.031 186 E HA -0.239 4.118 4.350 0.011 0.000 0.193 186 E C 2.183 178.799 176.600 0.028 0.000 0.994 186 E CA 1.225 57.680 56.400 0.091 0.000 0.800 186 E CB -0.024 29.723 29.700 0.078 0.000 0.752 186 E HN 0.447 nan 8.360 nan 0.000 0.447 187 K N 0.577 120.986 120.400 0.015 0.000 2.032 187 K HA -0.159 4.168 4.320 0.011 0.000 0.209 187 K C 2.184 178.709 176.600 -0.124 0.000 1.048 187 K CA 1.219 57.505 56.287 -0.000 0.000 0.927 187 K CB -0.230 32.317 32.500 0.078 0.000 0.712 187 K HN 0.109 nan 8.250 nan 0.000 0.441 188 I N 1.246 121.666 120.570 -0.251 0.000 2.286 188 I HA -0.269 3.908 4.170 0.011 0.000 0.248 188 I C 2.107 177.955 176.117 -0.448 0.000 1.115 188 I CA 1.219 62.279 61.300 -0.400 0.000 1.392 188 I CB -0.220 37.556 38.000 -0.374 0.000 1.065 188 I HN 0.179 nan 8.210 nan 0.000 0.418 189 D N 0.844 121.035 120.400 -0.349 0.000 2.144 189 D HA -0.212 4.434 4.640 0.011 0.000 0.199 189 D C 1.695 177.861 176.300 -0.222 0.000 0.984 189 D CA 1.331 55.109 54.000 -0.370 0.000 0.834 189 D CB -0.002 40.765 40.800 -0.056 0.000 0.955 189 D HN 0.254 nan 8.370 nan 0.000 0.465 190 D N 0.250 120.573 120.400 -0.129 0.000 2.117 190 D HA -0.125 4.522 4.640 0.011 0.000 0.198 190 D C 1.969 178.222 176.300 -0.079 0.000 0.982 190 D CA 0.694 54.652 54.000 -0.070 0.000 0.828 190 D CB -0.243 40.548 40.800 -0.014 0.000 0.967 190 D HN 0.352 nan 8.370 nan 0.000 0.464 191 E N 0.605 120.746 120.200 -0.099 0.000 2.077 191 E HA -0.112 4.245 4.350 0.011 0.000 0.193 191 E C 2.506 179.015 176.600 -0.151 0.000 0.989 191 E CA 0.312 56.653 56.400 -0.098 0.000 0.800 191 E CB -0.178 29.474 29.700 -0.079 0.000 0.746 191 E HN 0.403 nan 8.360 nan 0.000 0.452 192 I N 1.586 122.019 120.570 -0.228 0.000 2.127 192 I HA -0.286 3.891 4.170 0.011 0.000 0.241 192 I C 1.947 177.982 176.117 -0.137 0.000 1.075 192 I CA 1.319 62.486 61.300 -0.223 0.000 1.334 192 I CB -0.321 37.462 38.000 -0.362 0.000 1.040 192 I HN -0.035 nan 8.210 nan 0.000 0.405 193 D N 0.547 120.875 120.400 -0.120 0.000 2.123 193 D HA -0.148 4.499 4.640 0.011 0.000 0.196 193 D C 2.317 178.587 176.300 -0.049 0.000 0.992 193 D CA 1.093 55.052 54.000 -0.068 0.000 0.833 193 D CB -0.425 40.344 40.800 -0.051 0.000 0.954 193 D HN 0.118 nan 8.370 nan 0.000 0.455 194 V N 0.554 120.437 119.914 -0.052 0.000 2.343 194 V HA -0.204 3.922 4.120 0.011 0.000 0.247 194 V C 2.367 178.435 176.094 -0.043 0.000 1.051 194 V CA 1.069 63.346 62.300 -0.037 0.000 1.036 194 V CB -0.282 31.523 31.823 -0.030 0.000 0.654 194 V HN 0.143 nan 8.190 nan 0.000 0.451 195 L N 0.550 121.733 121.223 -0.066 0.000 2.179 195 L HA -0.083 4.263 4.340 0.011 0.000 0.208 195 L C 2.443 179.295 176.870 -0.031 0.000 1.096 195 L CA 1.781 56.583 54.840 -0.062 0.000 0.779 195 L CB -0.617 41.386 42.059 -0.093 0.000 0.922 195 L HN 0.610 nan 8.230 nan 0.000 0.443 196 E N -1.929 118.252 120.200 -0.032 0.000 2.511 196 E HA -0.106 4.251 4.350 0.011 0.000 0.196 196 E C 1.103 177.702 176.600 -0.001 0.000 1.066 196 E CA 0.229 56.623 56.400 -0.011 0.000 0.871 196 E CB 0.014 29.705 29.700 -0.016 0.000 0.863 196 E HN 0.442 nan 8.360 nan 0.000 0.520 197 E N 1.711 121.909 120.200 -0.004 0.000 2.035 197 E HA -0.097 4.260 4.350 0.011 0.000 0.191 197 E C 1.912 178.521 176.600 0.016 0.000 0.966 197 E CA 0.623 57.025 56.400 0.003 0.000 0.823 197 E CB -0.139 29.560 29.700 -0.001 0.000 0.791 197 E HN 0.282 nan 8.360 nan 0.000 0.459 198 E N 1.084 121.296 120.200 0.019 0.000 2.233 198 E HA -0.140 4.217 4.350 0.011 0.000 0.199 198 E C 2.257 178.908 176.600 0.085 0.000 1.004 198 E CA 0.552 56.977 56.400 0.042 0.000 0.819 198 E CB -0.485 29.235 29.700 0.034 0.000 0.738 198 E HN 0.051 nan 8.360 nan 0.000 0.478 199 V N 1.132 121.099 119.914 0.088 0.000 2.283 199 V HA -0.209 3.917 4.120 0.011 0.000 0.243 199 V C 2.012 178.156 176.094 0.083 0.000 1.039 199 V CA 1.795 64.192 62.300 0.161 0.000 1.016 199 V CB -0.353 31.546 31.823 0.127 0.000 0.650 199 V HN 0.241 nan 8.190 nan 0.000 0.449 200 L N -2.265 118.978 121.223 0.033 0.000 2.685 200 L HA 0.399 4.746 4.340 0.011 0.000 0.233 200 L C 1.159 178.021 176.870 -0.013 0.000 1.173 200 L CA 1.026 55.863 54.840 -0.005 0.000 0.961 200 L CB -0.299 41.759 42.059 -0.003 0.000 1.217 200 L HN 0.218 nan 8.230 nan 0.000 0.478 201 E N -0.252 119.947 120.200 -0.001 0.000 3.293 201 E HA 0.171 4.528 4.350 0.011 0.000 0.218 201 E C 0.756 177.357 176.600 0.002 0.000 1.112 201 E CA -0.204 56.194 56.400 -0.004 0.000 1.642 201 E CB 0.461 30.162 29.700 0.000 0.000 1.630 201 E HN 0.239 nan 8.360 nan 0.000 0.820 202 R N 1.978 122.492 120.500 0.022 0.000 3.534 202 R HA 0.216 4.562 4.340 0.011 0.000 0.312 202 R C -2.638 173.698 176.300 0.060 0.000 1.419 202 R CA -1.940 54.179 56.100 0.031 0.000 1.262 202 R CB 0.055 30.375 30.300 0.033 0.000 1.437 202 R HN -0.093 nan 8.270 nan 0.000 0.627 203 P HA -0.064 nan 4.420 nan 0.000 0.258 203 P C -0.962 176.417 177.300 0.131 0.000 1.172 203 P CA 0.635 63.772 63.100 0.062 0.000 0.762 203 P CB 0.653 32.250 31.700 -0.171 0.000 0.764 204 E N 1.667 122.037 120.200 0.283 0.000 2.423 204 E HA 0.143 4.500 4.350 0.011 0.000 0.280 204 E C 0.362 177.049 176.600 0.145 0.000 1.030 204 E CA -0.807 55.690 56.400 0.163 0.000 0.812 204 E CB 1.163 30.921 29.700 0.096 0.000 1.313 204 E HN 0.087 nan 8.360 nan 0.000 0.456 205 K N 0.878 121.323 120.400 0.075 0.000 2.057 205 K HA -0.163 4.164 4.320 0.011 0.000 0.206 205 K C 1.499 178.093 176.600 -0.011 0.000 1.050 205 K CA 2.118 58.422 56.287 0.028 0.000 0.935 205 K CB 0.102 32.616 32.500 0.023 0.000 0.715 205 K HN 0.443 nan 8.250 nan 0.000 0.439 206 E N -0.545 119.657 120.200 0.004 0.000 2.358 206 E HA -0.059 4.298 4.350 0.011 0.000 0.195 206 E C 1.582 178.167 176.600 -0.026 0.000 1.010 206 E CA 1.252 57.649 56.400 -0.005 0.000 0.856 206 E CB -0.328 29.381 29.700 0.016 0.000 0.795 206 E HN 0.021 nan 8.360 nan 0.000 0.504 207 T N 0.199 114.736 114.554 -0.029 0.000 2.720 207 T HA -0.126 4.231 4.350 0.011 0.000 0.268 207 T C 1.755 176.355 174.700 -0.167 0.000 1.037 207 T CA 1.551 63.614 62.100 -0.062 0.000 1.144 207 T CB -0.306 68.573 68.868 0.018 0.000 0.864 207 T HN 0.089 nan 8.240 nan 0.000 0.444 208 V N 1.043 120.793 119.914 -0.273 0.000 2.407 208 V HA -0.198 3.928 4.120 0.011 0.000 0.248 208 V C 2.567 178.574 176.094 -0.144 0.000 1.055 208 V CA 1.660 63.767 62.300 -0.322 0.000 1.049 208 V CB -0.599 30.988 31.823 -0.394 0.000 0.662 208 V HN 0.489 nan 8.190 nan 0.000 0.455 209 Q N -0.405 119.343 119.800 -0.086 0.000 2.030 209 Q HA -0.240 4.107 4.340 0.011 0.000 0.204 209 Q C 2.508 178.512 176.000 0.005 0.000 0.986 209 Q CA 2.025 57.817 55.803 -0.018 0.000 0.843 209 Q CB -0.167 28.570 28.738 -0.001 0.000 0.904 209 Q HN 0.549 nan 8.270 nan 0.000 0.420 210 R N -0.738 119.740 120.500 -0.037 0.000 2.115 210 R HA -0.079 4.268 4.340 0.011 0.000 0.230 210 R C 2.303 178.558 176.300 -0.075 0.000 1.111 210 R CA 1.514 57.569 56.100 -0.074 0.000 0.976 210 R CB -0.211 29.987 30.300 -0.170 0.000 0.870 210 R HN 0.254 nan 8.270 nan 0.000 0.445 211 T N -0.284 114.228 114.554 -0.069 0.000 2.643 211 T HA -0.202 4.154 4.350 0.011 0.000 0.264 211 T C 1.557 176.251 174.700 -0.010 0.000 1.045 211 T CA 1.752 63.817 62.100 -0.058 0.000 1.155 211 T CB -0.474 68.347 68.868 -0.077 0.000 0.863 211 T HN 0.377 nan 8.240 nan 0.000 0.420 212 H N 1.098 120.121 119.070 -0.078 0.000 2.321 212 H HA -0.093 4.468 4.556 0.009 0.000 0.295 212 H C 2.503 177.811 175.328 -0.032 0.000 1.102 212 H CA 1.791 57.807 56.048 -0.053 0.000 1.266 212 H CB -0.258 29.473 29.762 -0.051 0.000 1.363 212 H HN 0.107 nan 8.280 nan 0.000 0.492 213 Q N -0.247 119.548 119.800 -0.007 0.000 2.112 213 Q HA -0.139 4.207 4.340 0.011 0.000 0.206 213 Q C 2.501 178.473 176.000 -0.046 0.000 0.987 213 Q CA 1.516 57.304 55.803 -0.026 0.000 0.858 213 Q CB -0.583 28.183 28.738 0.046 0.000 0.905 213 Q HN 0.474 nan 8.270 nan 0.000 0.420 214 L N 0.866 122.055 121.223 -0.056 0.000 2.044 214 L HA -0.091 4.255 4.340 0.011 0.000 0.205 214 L C 2.309 179.122 176.870 -0.095 0.000 1.075 214 L CA 1.787 56.587 54.840 -0.067 0.000 0.747 214 L CB -0.507 41.495 42.059 -0.095 0.000 0.903 214 L HN 0.041 nan 8.230 nan 0.000 0.435 215 K N -0.543 119.789 120.400 -0.114 0.000 2.020 215 K HA -0.243 4.084 4.320 0.011 0.000 0.212 215 K C 2.312 178.821 176.600 -0.151 0.000 1.050 215 K CA 1.857 58.070 56.287 -0.123 0.000 0.929 215 K CB -0.129 32.300 32.500 -0.118 0.000 0.714 215 K HN 0.292 nan 8.250 nan 0.000 0.443 216 R N 0.281 120.645 120.500 -0.225 0.000 2.096 216 R HA -0.147 4.200 4.340 0.011 0.000 0.240 216 R C 2.153 178.396 176.300 -0.094 0.000 1.139 216 R CA 2.175 58.162 56.100 -0.189 0.000 0.952 216 R CB -0.479 29.683 30.300 -0.230 0.000 0.854 216 R HN 0.432 nan 8.270 nan 0.000 0.436 217 N N 0.082 118.743 118.700 -0.065 0.000 2.166 217 N HA -0.153 4.593 4.740 0.011 0.000 0.186 217 N C 1.551 177.017 175.510 -0.075 0.000 1.019 217 N CA 0.528 53.560 53.050 -0.030 0.000 0.856 217 N CB -0.023 38.475 38.487 0.017 0.000 0.993 217 N HN 0.001 nan 8.380 nan 0.000 0.426 218 L N 0.843 122.015 121.223 -0.086 0.000 2.046 218 L HA -0.117 4.230 4.340 0.011 0.000 0.208 218 L C 2.114 178.927 176.870 -0.095 0.000 1.077 218 L CA 1.219 56.010 54.840 -0.081 0.000 0.747 218 L CB -0.765 41.262 42.059 -0.054 0.000 0.896 218 L HN 0.042 nan 8.230 nan 0.000 0.432 219 V N -0.756 119.103 119.914 -0.092 0.000 2.343 219 V HA -0.294 3.833 4.120 0.011 0.000 0.247 219 V C 2.514 178.568 176.094 -0.066 0.000 1.051 219 V CA 1.785 64.029 62.300 -0.094 0.000 1.036 219 V CB -0.542 31.231 31.823 -0.083 0.000 0.654 219 V HN 0.524 nan 8.190 nan 0.000 0.451 220 E N -0.277 119.902 120.200 -0.035 0.000 2.110 220 E HA -0.251 4.106 4.350 0.011 0.000 0.193 220 E C 2.172 178.780 176.600 0.013 0.000 0.988 220 E CA 1.227 57.641 56.400 0.024 0.000 0.804 220 E CB -0.068 29.673 29.700 0.068 0.000 0.745 220 E HN 0.413 nan 8.360 nan 0.000 0.458 221 L N 1.176 122.339 121.223 -0.100 0.000 2.027 221 L HA -0.141 4.206 4.340 0.011 0.000 0.206 221 L C 2.537 179.352 176.870 -0.092 0.000 1.074 221 L CA 1.830 56.554 54.840 -0.193 0.000 0.745 221 L CB -0.578 41.342 42.059 -0.231 0.000 0.898 221 L HN 0.046 nan 8.230 nan 0.000 0.433 222 R N -0.134 120.294 120.500 -0.121 0.000 2.096 222 R HA -0.216 4.131 4.340 0.011 0.000 0.235 222 R C 2.200 178.430 176.300 -0.116 0.000 1.127 222 R CA 1.702 57.687 56.100 -0.193 0.000 0.968 222 R CB -0.492 29.618 30.300 -0.316 0.000 0.861 222 R HN 0.100 nan 8.270 nan 0.000 0.440 223 K N -0.440 119.935 120.400 -0.040 0.000 2.211 223 K HA -0.040 4.287 4.320 0.011 0.000 0.204 223 K C 1.405 178.080 176.600 0.126 0.000 1.047 223 K CA 2.140 58.453 56.287 0.043 0.000 0.935 223 K CB -0.332 32.202 32.500 0.058 0.000 0.728 223 K HN 0.359 nan 8.250 nan 0.000 0.452 224 T N -0.240 114.416 114.554 0.170 0.000 3.010 224 T HA 0.171 4.527 4.350 0.011 0.000 0.252 224 T C 1.750 176.558 174.700 0.180 0.000 1.047 224 T CA 0.712 62.957 62.100 0.241 0.000 1.140 224 T CB -0.015 69.140 68.868 0.478 0.000 0.885 224 T HN 0.063 nan 8.240 nan 0.000 0.464 225 I N -0.372 120.275 120.570 0.128 0.000 2.252 225 I HA -0.108 4.068 4.170 0.011 0.000 0.245 225 I C 2.156 178.389 176.117 0.194 0.000 1.102 225 I CA 1.077 62.412 61.300 0.059 0.000 1.385 225 I CB -0.131 37.865 38.000 -0.006 0.000 1.064 225 I HN 0.274 nan 8.210 nan 0.000 0.414 226 W N 1.785 123.069 121.300 -0.027 0.000 2.379 226 W HA -0.070 4.595 4.660 0.008 0.000 0.307 226 W C -0.344 176.178 176.519 0.004 0.000 1.200 226 W CA 0.785 58.122 57.345 -0.013 0.000 1.297 226 W CB -2.191 27.267 29.460 -0.004 0.000 1.140 226 W HN 0.144 nan 8.180 nan 0.000 0.507 227 P HA -0.138 nan 4.420 nan 0.000 0.221 227 P C 1.963 179.304 177.300 0.068 0.000 1.150 227 P CA 1.159 64.326 63.100 0.111 0.000 0.800 227 P CB -0.241 31.523 31.700 0.106 0.000 0.787 228 L N 0.122 121.386 121.223 0.067 0.000 2.042 228 L HA -0.138 4.208 4.340 0.011 0.000 0.210 228 L C 2.805 179.695 176.870 0.033 0.000 1.076 228 L CA 1.794 56.649 54.840 0.024 0.000 0.749 228 L CB -0.652 41.377 42.059 -0.050 0.000 0.893 228 L HN -0.207 nan 8.230 nan 0.000 0.432 229 R N -0.684 119.840 120.500 0.040 0.000 2.105 229 R HA -0.170 4.177 4.340 0.011 0.000 0.239 229 R C 2.060 178.427 176.300 0.112 0.000 1.135 229 R CA 1.454 57.604 56.100 0.082 0.000 0.967 229 R CB -0.143 30.161 30.300 0.007 0.000 0.861 229 R HN 0.436 nan 8.270 nan 0.000 0.442 230 E N 0.038 120.262 120.200 0.041 0.000 2.152 230 E HA -0.089 4.268 4.350 0.011 0.000 0.192 230 E C 2.062 178.666 176.600 0.007 0.000 0.983 230 E CA 0.650 57.059 56.400 0.014 0.000 0.818 230 E CB -0.077 29.619 29.700 -0.005 0.000 0.758 230 E HN 0.127 nan 8.360 nan 0.000 0.467 231 V N 1.299 121.222 119.914 0.015 0.000 2.231 231 V HA -0.272 3.855 4.120 0.011 0.000 0.248 231 V C 2.513 178.619 176.094 0.020 0.000 1.054 231 V CA 1.655 63.954 62.300 -0.001 0.000 1.015 231 V CB -0.476 31.346 31.823 -0.001 0.000 0.638 231 V HN 0.192 nan 8.190 nan 0.000 0.444 232 L N -0.401 120.867 121.223 0.076 0.000 2.291 232 L HA -0.074 4.273 4.340 0.011 0.000 0.214 232 L C 2.606 179.445 176.870 -0.052 0.000 1.120 232 L CA 1.426 56.340 54.840 0.123 0.000 0.799 232 L CB -0.406 41.808 42.059 0.258 0.000 0.925 232 L HN 0.328 nan 8.230 nan 0.000 0.446 233 S N -1.389 114.200 115.700 -0.185 0.000 2.368 233 S HA -0.195 4.282 4.470 0.011 0.000 0.224 233 S C 2.316 176.776 174.600 -0.234 0.000 1.029 233 S CA 1.727 59.625 58.200 -0.503 0.000 0.988 233 S CB -0.097 62.953 63.200 -0.250 0.000 0.838 233 S HN 0.408 nan 8.310 nan 0.000 0.462 234 S N 0.544 116.187 115.700 -0.095 0.000 2.355 234 S HA 0.010 4.487 4.470 0.011 0.000 0.222 234 S C 1.740 176.351 174.600 0.019 0.000 1.031 234 S CA 0.919 59.110 58.200 -0.015 0.000 0.993 234 S CB -0.467 62.776 63.200 0.071 0.000 0.859 234 S HN 0.395 nan 8.310 nan 0.000 0.453 235 L N 0.879 122.108 121.223 0.011 0.000 2.131 235 L HA -0.031 4.316 4.340 0.011 0.000 0.210 235 L C 2.015 178.789 176.870 -0.159 0.000 1.092 235 L CA 1.680 56.460 54.840 -0.101 0.000 0.759 235 L CB -1.364 40.527 42.059 -0.281 0.000 0.903 235 L HN 0.536 nan 8.230 nan 0.000 0.435 236 Y N 0.452 120.633 120.300 -0.198 0.000 2.153 236 Y HA 0.001 4.557 4.550 0.011 0.000 0.289 236 Y C 1.545 177.356 175.900 -0.149 0.000 1.119 236 Y CA 0.931 58.945 58.100 -0.143 0.000 1.116 236 Y CB -0.167 38.180 38.460 -0.188 0.000 1.004 236 Y HN -0.059 nan 8.280 nan 0.000 0.501 237 R N 1.910 122.033 120.500 -0.628 0.000 3.171 237 R HA 0.198 4.544 4.340 0.011 0.000 0.241 237 R C -1.006 175.071 176.300 -0.372 0.000 1.421 237 R CA 0.356 56.072 56.100 -0.640 0.000 1.444 237 R CB -0.068 29.897 30.300 -0.557 0.000 1.247 237 R HN 0.532 nan 8.270 nan 0.000 0.636 238 D N -1.081 119.116 120.400 -0.338 0.000 2.168 238 D HA -0.022 4.624 4.640 0.011 0.000 0.062 238 D C -1.238 174.857 176.300 -0.341 0.000 1.427 238 D CA 0.838 54.627 54.000 -0.352 0.000 1.116 238 D CB 0.760 41.303 40.800 -0.428 0.000 2.819 238 D HN -0.009 nan 8.370 nan 0.000 0.199 239 V N -0.467 119.219 119.914 -0.380 0.000 3.365 239 V HA -0.053 4.074 4.120 0.011 0.000 0.467 239 V C -2.630 173.331 176.094 -0.222 0.000 0.682 239 V CA 0.167 62.319 62.300 -0.246 0.000 1.992 239 V CB -1.478 30.262 31.823 -0.137 0.000 2.445 239 V HN 0.420 nan 8.190 nan 0.000 0.497 240 P HA 0.485 nan 4.420 nan 0.000 0.268 240 P C -2.036 175.261 177.300 -0.006 0.000 1.272 240 P CA 0.927 63.969 63.100 -0.096 0.000 0.773 240 P CB -0.410 31.229 31.700 -0.102 0.000 1.799 241 P HA 0.178 nan 4.420 nan 0.000 0.238 241 P C -0.707 176.658 177.300 0.108 0.000 1.714 241 P CA 0.512 63.662 63.100 0.083 0.000 0.908 241 P CB -0.746 31.020 31.700 0.111 0.000 1.893 242 L N 1.970 123.246 121.223 0.089 0.000 2.324 242 L HA 0.391 4.738 4.340 0.011 0.000 0.274 242 L C 1.058 178.006 176.870 0.129 0.000 1.012 242 L CA -1.358 53.564 54.840 0.137 0.000 0.859 242 L CB 1.195 43.316 42.059 0.103 0.000 1.224 242 L HN 0.067 nan 8.230 nan 0.000 0.429 243 I N -0.092 120.563 120.570 0.142 0.000 2.943 243 I HA -0.081 4.095 4.170 0.011 0.000 0.296 243 I C 0.643 176.832 176.117 0.120 0.000 1.220 243 I CA 0.043 61.410 61.300 0.112 0.000 1.409 243 I CB 0.475 38.538 38.000 0.105 0.000 1.374 243 I HN 0.608 nan 8.210 nan 0.000 0.545 244 E N 6.279 126.529 120.200 0.083 0.000 2.306 244 E HA 0.013 4.370 4.350 0.011 0.000 0.277 244 E C 0.274 176.933 176.600 0.097 0.000 0.826 244 E CA 0.768 57.213 56.400 0.076 0.000 1.583 244 E CB -0.050 29.669 29.700 0.032 0.000 1.089 244 E HN 0.597 nan 8.360 nan 0.000 0.580 245 K N 1.878 122.319 120.400 0.068 0.000 2.256 245 K HA -0.078 4.249 4.320 0.011 0.000 0.213 245 K C -0.123 176.529 176.600 0.087 0.000 1.182 245 K CA 0.553 56.882 56.287 0.070 0.000 1.224 245 K CB -0.140 32.386 32.500 0.043 0.000 1.197 245 K HN 0.267 nan 8.250 nan 0.000 0.223 246 E N -0.946 119.332 120.200 0.130 0.000 3.269 246 E HA -0.002 4.354 4.350 0.011 0.000 0.272 246 E C 0.951 177.713 176.600 0.271 0.000 1.191 246 E CA 0.473 56.970 56.400 0.161 0.000 1.940 246 E CB 0.256 30.034 29.700 0.129 0.000 2.232 246 E HN 0.181 nan 8.360 nan 0.000 0.979 247 T N 1.227 115.950 114.554 0.282 0.000 2.990 247 T HA 0.130 4.486 4.350 0.011 0.000 0.250 247 T C 1.917 176.846 174.700 0.382 0.000 1.041 247 T CA 0.397 62.715 62.100 0.362 0.000 1.010 247 T CB 0.660 69.728 68.868 0.334 0.000 1.003 247 T HN -0.126 nan 8.240 nan 0.000 0.499 248 V N 3.226 123.334 119.914 0.322 0.000 2.287 248 V HA -0.118 4.009 4.120 0.011 0.000 0.248 248 V C -0.334 175.909 176.094 0.249 0.000 1.053 248 V CA 1.783 64.282 62.300 0.333 0.000 1.027 248 V CB -1.423 30.536 31.823 0.228 0.000 0.646 248 V HN 0.342 nan 8.190 nan 0.000 0.447 249 P HA -0.210 nan 4.420 nan 0.000 0.217 249 P C 1.209 178.348 177.300 -0.269 0.000 1.148 249 P CA 1.884 64.916 63.100 -0.112 0.000 0.834 249 P CB -0.141 31.415 31.700 -0.240 0.000 0.783 250 Y N -1.785 118.388 120.300 -0.210 0.000 2.206 250 Y HA -0.030 4.526 4.550 0.011 0.000 0.292 250 Y C 2.528 178.136 175.900 -0.486 0.000 1.123 250 Y CA 0.872 58.612 58.100 -0.600 0.000 1.142 250 Y CB -1.383 36.305 38.460 -1.286 0.000 1.006 250 Y HN -0.191 nan 8.280 nan 0.000 0.518 251 F N 0.065 120.015 119.950 0.000 0.000 2.154 251 F HA -0.259 4.274 4.527 0.011 0.000 0.301 251 F C 2.623 178.456 175.800 0.054 0.000 1.087 251 F CA 1.631 59.714 58.000 0.137 0.000 1.274 251 F CB -0.326 38.781 39.000 0.178 0.000 1.009 251 F HN -0.086 nan 8.300 nan 0.000 0.485 252 R N 0.422 120.963 120.500 0.068 0.000 2.120 252 R HA -0.204 4.143 4.340 0.011 0.000 0.234 252 R C 1.799 178.005 176.300 -0.156 0.000 1.123 252 R CA 1.945 57.887 56.100 -0.265 0.000 0.975 252 R CB -0.453 29.562 30.300 -0.474 0.000 0.866 252 R HN 0.302 nan 8.270 nan 0.000 0.446 253 D N -0.749 119.571 120.400 -0.133 0.000 2.149 253 D HA -0.100 4.547 4.640 0.011 0.000 0.201 253 D C 1.752 177.897 176.300 -0.258 0.000 0.972 253 D CA 1.032 54.908 54.000 -0.207 0.000 0.835 253 D CB 0.290 41.000 40.800 -0.150 0.000 0.966 253 D HN 0.085 nan 8.370 nan 0.000 0.476 254 V N 0.283 120.207 119.914 0.015 0.000 2.358 254 V HA -0.204 3.923 4.120 0.011 0.000 0.246 254 V C 2.168 178.323 176.094 0.102 0.000 1.047 254 V CA 1.467 63.834 62.300 0.110 0.000 1.035 254 V CB -1.081 30.888 31.823 0.242 0.000 0.658 254 V HN 0.269 nan 8.190 nan 0.000 0.452 255 Y N 1.942 122.230 120.300 -0.021 0.000 2.139 255 Y HA -0.302 4.254 4.550 0.011 0.000 0.282 255 Y C 2.339 178.184 175.900 -0.091 0.000 1.179 255 Y CA 1.835 59.905 58.100 -0.049 0.000 1.161 255 Y CB -0.704 37.688 38.460 -0.114 0.000 0.970 255 Y HN 0.334 nan 8.280 nan 0.000 0.511 256 D N -0.958 119.266 120.400 -0.294 0.000 2.092 256 D HA -0.202 4.445 4.640 0.011 0.000 0.193 256 D C 2.120 178.322 176.300 -0.164 0.000 0.994 256 D CA 1.856 55.645 54.000 -0.350 0.000 0.828 256 D CB -0.514 40.099 40.800 -0.311 0.000 0.963 256 D HN 0.492 nan 8.370 nan 0.000 0.450 257 H N 0.355 119.428 119.070 0.005 0.000 2.353 257 H HA -0.083 4.479 4.556 0.011 0.000 0.298 257 H C 2.277 177.572 175.328 -0.055 0.000 1.103 257 H CA 1.304 57.411 56.048 0.098 0.000 1.293 257 H CB -0.928 28.941 29.762 0.178 0.000 1.372 257 H HN 0.102 nan 8.280 nan 0.000 0.501 258 T N 1.089 115.656 114.554 0.021 0.000 2.665 258 T HA -0.113 4.243 4.350 0.011 0.000 0.268 258 T C 2.330 176.968 174.700 -0.103 0.000 1.035 258 T CA 1.315 63.372 62.100 -0.071 0.000 1.151 258 T CB -0.312 68.559 68.868 0.004 0.000 0.862 258 T HN 0.223 nan 8.240 nan 0.000 0.438 259 I N 0.672 121.136 120.570 -0.177 0.000 2.286 259 I HA -0.194 3.983 4.170 0.011 0.000 0.248 259 I C 2.711 178.780 176.117 -0.080 0.000 1.115 259 I CA 1.377 62.566 61.300 -0.185 0.000 1.392 259 I CB -0.393 37.406 38.000 -0.335 0.000 1.065 259 I HN 0.306 nan 8.210 nan 0.000 0.418 260 Q N 1.630 121.417 119.800 -0.022 0.000 2.050 260 Q HA -0.189 4.157 4.340 0.011 0.000 0.202 260 Q C 2.133 178.152 176.000 0.031 0.000 0.980 260 Q CA 1.886 57.721 55.803 0.052 0.000 0.840 260 Q CB -0.197 28.663 28.738 0.203 0.000 0.898 260 Q HN 0.480 nan 8.270 nan 0.000 0.424 261 I N 0.512 121.070 120.570 -0.020 0.000 2.179 261 I HA -0.300 3.877 4.170 0.011 0.000 0.242 261 I C 2.395 178.459 176.117 -0.089 0.000 1.088 261 I CA 1.034 62.266 61.300 -0.114 0.000 1.357 261 I CB -0.615 37.218 38.000 -0.277 0.000 1.051 261 I HN 0.388 nan 8.210 nan 0.000 0.409 262 A N 0.606 123.407 122.820 -0.031 0.000 1.892 262 A HA -0.293 4.034 4.320 0.011 0.000 0.218 262 A C 1.924 179.543 177.584 0.059 0.000 1.188 262 A CA 2.473 54.565 52.037 0.092 0.000 0.631 262 A CB -0.789 18.321 19.000 0.183 0.000 0.822 262 A HN 0.366 nan 8.150 nan 0.000 0.447 263 D N -0.704 119.700 120.400 0.007 0.000 2.097 263 D HA -0.087 4.560 4.640 0.011 0.000 0.195 263 D C 2.108 178.336 176.300 -0.121 0.000 0.989 263 D CA 1.903 55.890 54.000 -0.022 0.000 0.827 263 D CB -0.624 40.160 40.800 -0.027 0.000 0.966 263 D HN 0.441 nan 8.370 nan 0.000 0.456 264 T N -0.067 114.374 114.554 -0.188 0.000 2.788 264 T HA -0.099 4.258 4.350 0.011 0.000 0.268 264 T C 2.155 176.448 174.700 -0.679 0.000 1.044 264 T CA 0.649 62.495 62.100 -0.423 0.000 1.139 264 T CB -0.332 68.310 68.868 -0.377 0.000 0.867 264 T HN -0.017 nan 8.240 nan 0.000 0.454 265 V N 1.409 121.090 119.914 -0.387 0.000 2.358 265 V HA -0.096 4.030 4.120 0.011 0.000 0.246 265 V C 2.691 178.664 176.094 -0.202 0.000 1.047 265 V CA 1.398 63.518 62.300 -0.300 0.000 1.035 265 V CB -0.459 31.269 31.823 -0.160 0.000 0.658 265 V HN 0.344 nan 8.190 nan 0.000 0.452 266 E N 0.005 120.121 120.200 -0.140 0.000 2.085 266 E HA -0.193 4.164 4.350 0.011 0.000 0.194 266 E C 2.346 178.907 176.600 -0.064 0.000 0.994 266 E CA 1.773 58.124 56.400 -0.082 0.000 0.801 266 E CB -0.757 28.943 29.700 0.000 0.000 0.743 266 E HN 0.522 nan 8.360 nan 0.000 0.453 267 T N 0.794 115.279 114.554 -0.116 0.000 2.720 267 T HA -0.123 4.234 4.350 0.011 0.000 0.268 267 T C 1.745 176.503 174.700 0.096 0.000 1.037 267 T CA 1.116 63.182 62.100 -0.057 0.000 1.144 267 T CB -0.369 68.418 68.868 -0.135 0.000 0.864 267 T HN 0.201 nan 8.240 nan 0.000 0.444 268 F N 1.101 121.028 119.950 -0.038 0.000 2.113 268 F HA -0.075 4.456 4.527 0.007 0.000 0.297 268 F C 2.838 178.601 175.800 -0.062 0.000 1.103 268 F CA 0.552 58.519 58.000 -0.054 0.000 1.248 268 F CB -0.249 38.708 39.000 -0.073 0.000 0.999 268 F HN -0.033 nan 8.300 nan 0.000 0.475 269 R N 0.441 121.010 120.500 0.115 0.000 2.113 269 R HA -0.236 4.111 4.340 0.011 0.000 0.244 269 R C 1.641 177.955 176.300 0.022 0.000 1.142 269 R CA 2.101 58.213 56.100 0.020 0.000 0.953 269 R CB -0.841 29.430 30.300 -0.048 0.000 0.860 269 R HN 0.267 nan 8.270 nan 0.000 0.438 270 D N 0.458 120.877 120.400 0.031 0.000 2.087 270 D HA -0.109 4.537 4.640 0.011 0.000 0.192 270 D C 1.929 178.252 176.300 0.038 0.000 0.993 270 D CA 1.153 55.170 54.000 0.028 0.000 0.828 270 D CB -0.132 40.685 40.800 0.028 0.000 0.968 270 D HN 0.099 nan 8.370 nan 0.000 0.448 271 I N -0.286 120.322 120.570 0.064 0.000 2.127 271 I HA -0.270 3.907 4.170 0.011 0.000 0.241 271 I C 2.421 178.551 176.117 0.022 0.000 1.075 271 I CA 0.702 62.032 61.300 0.051 0.000 1.334 271 I CB -0.174 37.873 38.000 0.078 0.000 1.040 271 I HN -0.023 nan 8.210 nan 0.000 0.405 272 V N 0.821 120.744 119.914 0.015 0.000 2.407 272 V HA -0.264 3.863 4.120 0.011 0.000 0.248 272 V C 2.590 178.682 176.094 -0.004 0.000 1.055 272 V CA 2.144 64.437 62.300 -0.012 0.000 1.049 272 V CB -0.732 31.072 31.823 -0.031 0.000 0.662 272 V HN 0.621 nan 8.190 nan 0.000 0.455 273 S N 0.774 116.475 115.700 0.003 0.000 2.419 273 S HA -0.101 4.376 4.470 0.011 0.000 0.233 273 S C 2.012 176.619 174.600 0.011 0.000 1.016 273 S CA 1.367 59.569 58.200 0.004 0.000 0.974 273 S CB -0.704 62.497 63.200 0.002 0.000 0.786 273 S HN 0.552 nan 8.310 nan 0.000 0.492 274 G N 1.312 110.120 108.800 0.014 0.000 2.464 274 G HA2 0.047 4.014 3.960 0.011 0.000 0.217 274 G HA3 0.047 4.014 3.960 0.011 0.000 0.217 274 G C 1.230 176.145 174.900 0.024 0.000 1.138 274 G CA 0.444 45.555 45.100 0.019 0.000 0.793 274 G HN 0.400 nan 8.290 nan 0.000 0.539 275 L N 0.109 121.342 121.223 0.018 0.000 2.103 275 L HA -0.118 4.229 4.340 0.011 0.000 0.215 275 L C 2.680 179.578 176.870 0.047 0.000 1.080 275 L CA 1.203 56.057 54.840 0.023 0.000 0.764 275 L CB -0.627 41.432 42.059 -0.001 0.000 0.890 275 L HN 0.175 nan 8.230 nan 0.000 0.435 276 L N -1.007 120.237 121.223 0.035 0.000 2.056 276 L HA -0.174 4.173 4.340 0.011 0.000 0.207 276 L C 2.011 178.941 176.870 0.100 0.000 1.078 276 L CA 1.578 56.449 54.840 0.051 0.000 0.749 276 L CB -0.744 41.325 42.059 0.016 0.000 0.901 276 L HN 0.266 nan 8.230 nan 0.000 0.433 277 D N -1.387 119.052 120.400 0.066 0.000 2.178 277 D HA -0.145 4.502 4.640 0.011 0.000 0.201 277 D C 2.293 178.630 176.300 0.063 0.000 0.980 277 D CA 1.114 55.150 54.000 0.059 0.000 0.842 277 D CB -0.085 40.736 40.800 0.036 0.000 0.948 277 D HN 0.154 nan 8.370 nan 0.000 0.472 278 V N 0.204 120.157 119.914 0.066 0.000 2.407 278 V HA -0.260 3.867 4.120 0.011 0.000 0.248 278 V C 2.029 178.169 176.094 0.077 0.000 1.055 278 V CA 1.373 63.706 62.300 0.056 0.000 1.049 278 V CB -0.716 31.136 31.823 0.049 0.000 0.662 278 V HN 0.259 nan 8.190 nan 0.000 0.455 279 Y N 0.251 120.546 120.300 -0.009 0.000 2.220 279 Y HA -0.173 4.383 4.550 0.009 0.000 0.291 279 Y C 2.264 178.158 175.900 -0.009 0.000 1.129 279 Y CA 1.519 59.613 58.100 -0.010 0.000 1.161 279 Y CB -0.118 38.336 38.460 -0.010 0.000 0.997 279 Y HN 0.174 nan 8.280 nan 0.000 0.522 280 L N -0.211 121.119 121.223 0.179 0.000 2.013 280 L HA -0.258 4.089 4.340 0.011 0.000 0.212 280 L C 2.504 179.355 176.870 -0.031 0.000 1.073 280 L CA 2.295 57.180 54.840 0.076 0.000 0.753 280 L CB -1.003 41.109 42.059 0.088 0.000 0.890 280 L HN 0.204 nan 8.230 nan 0.000 0.432 281 S N -1.624 114.063 115.700 -0.021 0.000 2.383 281 S HA -0.188 4.289 4.470 0.011 0.000 0.227 281 S C 2.134 176.688 174.600 -0.078 0.000 1.026 281 S CA 1.288 59.465 58.200 -0.039 0.000 0.981 281 S CB -0.347 62.842 63.200 -0.017 0.000 0.818 281 S HN 0.633 nan 8.310 nan 0.000 0.472 282 S N 0.591 116.221 115.700 -0.117 0.000 2.382 282 S HA -0.051 4.426 4.470 0.011 0.000 0.228 282 S C 1.796 176.275 174.600 -0.203 0.000 1.027 282 S CA 1.133 59.241 58.200 -0.154 0.000 0.991 282 S CB -0.210 62.885 63.200 -0.174 0.000 0.823 282 S HN 0.291 nan 8.310 nan 0.000 0.469 283 V N 0.853 120.597 119.914 -0.283 0.000 2.379 283 V HA -0.004 4.123 4.120 0.011 0.000 0.243 283 V C 2.601 178.618 176.094 -0.129 0.000 1.035 283 V CA 1.778 63.927 62.300 -0.250 0.000 1.035 283 V CB -0.673 30.930 31.823 -0.365 0.000 0.673 283 V HN 0.481 nan 8.190 nan 0.000 0.457 284 S N 0.790 116.434 115.700 -0.094 0.000 2.402 284 S HA -0.261 4.216 4.470 0.011 0.000 0.233 284 S C 1.807 176.376 174.600 -0.052 0.000 1.030 284 S CA 2.112 60.278 58.200 -0.055 0.000 1.003 284 S CB -0.520 62.658 63.200 -0.036 0.000 0.813 284 S HN 0.769 nan 8.310 nan 0.000 0.477 285 N N 1.089 119.752 118.700 -0.062 0.000 2.250 285 N HA -0.014 4.732 4.740 0.011 0.000 0.181 285 N C 1.501 176.977 175.510 -0.056 0.000 1.017 285 N CA 1.008 54.026 53.050 -0.053 0.000 0.866 285 N CB -0.080 38.376 38.487 -0.052 0.000 0.985 285 N HN 0.231 nan 8.380 nan 0.000 0.429 286 K N -0.656 119.702 120.400 -0.071 0.000 2.209 286 K HA -0.054 4.272 4.320 0.011 0.000 0.204 286 K C 1.660 178.229 176.600 -0.051 0.000 1.048 286 K CA 1.317 57.566 56.287 -0.064 0.000 0.940 286 K CB -0.171 32.282 32.500 -0.078 0.000 0.729 286 K HN 0.244 nan 8.250 nan 0.000 0.451 287 T N 1.227 115.751 114.554 -0.050 0.000 2.643 287 T HA -0.139 4.218 4.350 0.011 0.000 0.264 287 T C 1.566 176.245 174.700 -0.034 0.000 1.045 287 T CA 1.537 63.614 62.100 -0.038 0.000 1.155 287 T CB -0.339 68.509 68.868 -0.033 0.000 0.863 287 T HN 0.219 nan 8.240 nan 0.000 0.420 288 N N 0.698 119.377 118.700 -0.035 0.000 2.096 288 N HA -0.147 4.600 4.740 0.011 0.000 0.195 288 N C 1.838 177.325 175.510 -0.038 0.000 1.017 288 N CA 1.648 54.678 53.050 -0.033 0.000 0.870 288 N CB -0.113 38.355 38.487 -0.032 0.000 1.024 288 N HN 0.538 nan 8.380 nan 0.000 0.434 289 E N -0.693 119.484 120.200 -0.040 0.000 2.016 289 E HA -0.088 4.269 4.350 0.011 0.000 0.190 289 E C 1.986 178.560 176.600 -0.043 0.000 0.985 289 E CA 1.084 57.458 56.400 -0.042 0.000 0.802 289 E CB -0.074 29.603 29.700 -0.039 0.000 0.762 289 E HN 0.058 nan 8.360 nan 0.000 0.448 290 V N 1.648 121.540 119.914 -0.037 0.000 2.313 290 V HA -0.368 3.759 4.120 0.011 0.000 0.253 290 V C 2.395 178.468 176.094 -0.035 0.000 1.070 290 V CA 1.668 63.949 62.300 -0.033 0.000 1.057 290 V CB -0.479 31.327 31.823 -0.027 0.000 0.653 290 V HN 0.378 nan 8.190 nan 0.000 0.450 291 M N -0.646 118.933 119.600 -0.036 0.000 2.086 291 M HA -0.194 4.293 4.480 0.011 0.000 0.261 291 M C 2.211 178.477 176.300 -0.056 0.000 1.067 291 M CA 1.937 57.215 55.300 -0.037 0.000 1.116 291 M CB -0.992 31.590 32.600 -0.031 0.000 1.348 291 M HN 0.347 nan 8.290 nan 0.000 0.407 292 K N -0.346 120.011 120.400 -0.071 0.000 2.026 292 K HA -0.100 4.227 4.320 0.011 0.000 0.208 292 K C 2.033 178.549 176.600 -0.140 0.000 1.048 292 K CA 1.158 57.375 56.287 -0.117 0.000 0.929 292 K CB -0.421 32.013 32.500 -0.110 0.000 0.713 292 K HN 0.070 nan 8.250 nan 0.000 0.439 293 V N 1.968 121.826 119.914 -0.094 0.000 2.252 293 V HA -0.292 3.835 4.120 0.011 0.000 0.249 293 V C 2.222 178.278 176.094 -0.063 0.000 1.056 293 V CA 1.805 64.059 62.300 -0.076 0.000 1.022 293 V CB -0.402 31.394 31.823 -0.044 0.000 0.641 293 V HN 0.346 nan 8.190 nan 0.000 0.445 294 L N -0.428 120.768 121.223 -0.045 0.000 2.043 294 L HA -0.254 4.093 4.340 0.011 0.000 0.212 294 L C 2.510 179.359 176.870 -0.034 0.000 1.075 294 L CA 2.413 57.238 54.840 -0.024 0.000 0.752 294 L CB -0.454 41.594 42.059 -0.018 0.000 0.891 294 L HN 0.435 nan 8.230 nan 0.000 0.432 295 T N -0.009 114.501 114.554 -0.073 0.000 2.904 295 T HA -0.122 4.235 4.350 0.011 0.000 0.267 295 T C 1.669 176.284 174.700 -0.143 0.000 1.059 295 T CA 1.500 63.551 62.100 -0.081 0.000 1.137 295 T CB -0.238 68.581 68.868 -0.081 0.000 0.879 295 T HN 0.529 nan 8.240 nan 0.000 0.467 296 I N -0.324 120.079 120.570 -0.278 0.000 2.235 296 I HA 0.068 4.244 4.170 0.011 0.000 0.241 296 I C 2.096 178.166 176.117 -0.080 0.000 1.085 296 I CA 1.092 62.176 61.300 -0.359 0.000 1.378 296 I CB -0.745 36.915 38.000 -0.567 0.000 1.076 296 I HN -0.045 nan 8.210 nan 0.000 0.415 297 I N 1.900 122.466 120.570 -0.008 0.000 2.185 297 I HA -0.332 3.845 4.170 0.011 0.000 0.246 297 I C 2.719 178.950 176.117 0.191 0.000 1.088 297 I CA 1.991 63.383 61.300 0.155 0.000 1.347 297 I CB -0.800 37.297 38.000 0.161 0.000 1.041 297 I HN 0.444 nan 8.210 nan 0.000 0.415 298 A N -1.325 121.552 122.820 0.095 0.000 1.845 298 A HA -0.258 4.069 4.320 0.011 0.000 0.215 298 A C 2.490 180.128 177.584 0.089 0.000 1.195 298 A CA 2.455 54.549 52.037 0.096 0.000 0.616 298 A CB -1.364 17.667 19.000 0.052 0.000 0.832 298 A HN 0.381 nan 8.150 nan 0.000 0.443 299 T N -0.139 114.459 114.554 0.073 0.000 2.929 299 T HA -0.076 4.281 4.350 0.011 0.000 0.271 299 T C 1.649 176.378 174.700 0.048 0.000 1.085 299 T CA 1.525 63.684 62.100 0.097 0.000 1.125 299 T CB -0.705 68.303 68.868 0.234 0.000 0.874 299 T HN 0.552 nan 8.240 nan 0.000 0.494 300 I N -3.228 117.322 120.570 -0.033 0.000 2.512 300 I HA 0.226 4.403 4.170 0.011 0.000 0.247 300 I C 1.578 177.566 176.117 -0.214 0.000 1.094 300 I CA 0.886 62.065 61.300 -0.202 0.000 1.427 300 I CB -0.631 37.128 38.000 -0.401 0.000 1.149 300 I HN 0.015 nan 8.210 nan 0.000 0.438 301 F N 0.975 120.952 119.950 0.046 0.000 2.771 301 F HA 0.128 4.662 4.527 0.011 0.000 0.299 301 F C 2.227 178.050 175.800 0.039 0.000 1.177 301 F CA 0.248 58.270 58.000 0.036 0.000 1.450 301 F CB -0.150 38.866 39.000 0.027 0.000 1.114 301 F HN 0.093 nan 8.300 nan 0.000 0.587 302 M N 0.506 120.201 119.600 0.157 0.000 2.171 302 M HA 0.010 4.496 4.480 0.011 0.000 0.260 302 M C -0.235 176.134 176.300 0.115 0.000 1.087 302 M CA 1.299 56.667 55.300 0.114 0.000 1.154 302 M CB -2.032 30.604 32.600 0.061 0.000 1.331 302 M HN -0.087 nan 8.290 nan 0.000 0.431 303 P HA -0.076 nan 4.420 nan 0.000 0.219 303 P C 1.886 179.295 177.300 0.181 0.000 1.150 303 P CA 1.178 64.359 63.100 0.134 0.000 0.814 303 P CB -0.143 31.587 31.700 0.050 0.000 0.787 304 L N -0.479 120.810 121.223 0.111 0.000 2.046 304 L HA -0.114 4.233 4.340 0.011 0.000 0.208 304 L C 2.380 179.311 176.870 0.103 0.000 1.077 304 L CA 1.996 56.892 54.840 0.093 0.000 0.747 304 L CB -1.713 40.407 42.059 0.101 0.000 0.896 304 L HN 0.029 nan 8.230 nan 0.000 0.432 305 T N -0.346 114.297 114.554 0.149 0.000 3.007 305 T HA -0.176 4.181 4.350 0.011 0.000 0.270 305 T C 1.452 176.209 174.700 0.095 0.000 1.107 305 T CA 0.995 63.161 62.100 0.111 0.000 1.118 305 T CB -0.253 68.688 68.868 0.123 0.000 0.889 305 T HN 0.312 nan 8.240 nan 0.000 0.506 306 F N 2.195 122.132 119.950 -0.022 0.000 2.149 306 F HA 0.092 4.626 4.527 0.012 0.000 0.294 306 F C 1.941 177.671 175.800 -0.117 0.000 1.095 306 F CA 0.714 58.681 58.000 -0.056 0.000 1.276 306 F CB -0.232 38.740 39.000 -0.046 0.000 1.023 306 F HN 0.166 nan 8.300 nan 0.000 0.480 307 I N -0.421 119.886 120.570 -0.438 0.000 2.439 307 I HA 0.040 4.217 4.170 0.011 0.000 0.251 307 I C 2.256 178.003 176.117 -0.616 0.000 1.139 307 I CA 1.366 62.271 61.300 -0.659 0.000 1.438 307 I CB -1.291 36.520 38.000 -0.315 0.000 1.085 307 I HN 0.125 nan 8.210 nan 0.000 0.427 308 A N 1.598 124.230 122.820 -0.313 0.000 2.121 308 A HA 0.080 4.407 4.320 0.011 0.000 0.218 308 A C 2.268 179.723 177.584 -0.215 0.000 1.154 308 A CA 1.418 53.340 52.037 -0.192 0.000 0.679 308 A CB -1.177 17.796 19.000 -0.044 0.000 0.795 308 A HN 0.593 nan 8.150 nan 0.000 0.458 309 G N 0.391 109.010 108.800 -0.302 0.000 2.595 309 G HA2 0.076 4.043 3.960 0.011 0.000 0.213 309 G HA3 0.076 4.043 3.960 0.011 0.000 0.213 309 G C 1.335 176.054 174.900 -0.301 0.000 1.141 309 G CA 0.638 45.608 45.100 -0.216 0.000 0.806 309 G HN 0.780 nan 8.290 nan 0.000 0.530 310 I N -2.558 117.647 120.570 -0.609 0.000 3.241 310 I HA 0.135 4.311 4.170 0.011 0.000 0.280 310 I C -0.143 175.833 176.117 -0.234 0.000 1.320 310 I CA 0.147 61.128 61.300 -0.533 0.000 1.413 310 I CB -0.261 37.305 38.000 -0.724 0.000 1.060 310 I HN -0.073 nan 8.210 nan 0.000 0.500 311 Y N 2.544 122.780 120.300 -0.106 0.000 2.931 311 Y HA 0.763 5.320 4.550 0.012 0.000 0.330 311 Y C 0.686 176.568 175.900 -0.030 0.000 1.115 311 Y CA -1.642 56.427 58.100 -0.053 0.000 1.283 311 Y CB 0.472 38.911 38.460 -0.035 0.000 1.215 311 Y HN 0.093 nan 8.280 nan 0.000 0.534 328 P HA 0.108 nan 4.420 nan 0.000 0.245 328 P C 1.041 178.306 177.300 -0.059 0.000 1.212 328 P CA 1.098 64.166 63.100 -0.054 0.000 0.774 328 P CB 0.712 32.471 31.700 0.097 0.000 0.999 329 V N -0.653 119.242 119.914 -0.031 0.000 2.878 329 V HA -0.081 4.045 4.120 0.011 0.000 0.250 329 V C 2.530 178.606 176.094 -0.030 0.000 1.075 329 V CA 0.864 63.153 62.300 -0.019 0.000 1.096 329 V CB -0.227 31.600 31.823 0.007 0.000 0.724 329 V HN -0.052 nan 8.190 nan 0.000 0.467 330 V N -0.049 119.833 119.914 -0.052 0.000 2.244 330 V HA -0.220 3.907 4.120 0.011 0.000 0.244 330 V C 2.337 178.371 176.094 -0.099 0.000 1.042 330 V CA 1.963 64.242 62.300 -0.034 0.000 1.006 330 V CB -0.418 31.436 31.823 0.051 0.000 0.641 330 V HN 0.414 nan 8.190 nan 0.000 0.446 331 L N 0.081 121.177 121.223 -0.213 0.000 2.089 331 L HA -0.272 4.075 4.340 0.011 0.000 0.213 331 L C 2.626 179.441 176.870 -0.092 0.000 1.079 331 L CA 1.802 56.535 54.840 -0.180 0.000 0.758 331 L CB -0.704 41.199 42.059 -0.259 0.000 0.891 331 L HN 0.417 nan 8.230 nan 0.000 0.433 332 A N -0.805 121.971 122.820 -0.074 0.000 1.897 332 A HA -0.109 4.217 4.320 0.011 0.000 0.215 332 A C 2.269 179.835 177.584 -0.032 0.000 1.181 332 A CA 1.433 53.445 52.037 -0.041 0.000 0.620 332 A CB -0.656 18.327 19.000 -0.028 0.000 0.821 332 A HN 0.197 nan 8.150 nan 0.000 0.443 333 V N 0.226 120.122 119.914 -0.030 0.000 2.490 333 V HA -0.285 3.841 4.120 0.011 0.000 0.250 333 V C 2.551 178.628 176.094 -0.028 0.000 1.061 333 V CA 2.027 64.313 62.300 -0.023 0.000 1.064 333 V CB -0.719 31.097 31.823 -0.012 0.000 0.670 333 V HN 0.561 nan 8.190 nan 0.000 0.461 334 M N 0.019 119.598 119.600 -0.035 0.000 2.374 334 M HA -0.022 4.464 4.480 0.011 0.000 0.264 334 M C 2.076 178.356 176.300 -0.033 0.000 1.067 334 M CA 1.707 56.988 55.300 -0.032 0.000 1.103 334 M CB -0.556 32.024 32.600 -0.033 0.000 1.402 334 M HN 0.485 nan 8.290 nan 0.000 0.444 335 G N -0.709 108.072 108.800 -0.032 0.000 2.595 335 G HA2 0.030 3.997 3.960 0.011 0.000 0.213 335 G HA3 0.030 3.997 3.960 0.011 0.000 0.213 335 G C 1.476 176.358 174.900 -0.030 0.000 1.141 335 G CA -0.018 45.065 45.100 -0.027 0.000 0.806 335 G HN 0.225 nan 8.290 nan 0.000 0.530 336 V N 2.247 122.143 119.914 -0.030 0.000 2.270 336 V HA -0.128 3.999 4.120 0.011 0.000 0.245 336 V C 2.692 178.759 176.094 -0.044 0.000 1.043 336 V CA 1.850 64.130 62.300 -0.032 0.000 1.014 336 V CB -0.381 31.426 31.823 -0.027 0.000 0.645 336 V HN 0.596 nan 8.190 nan 0.000 0.447 337 I N -1.114 119.427 120.570 -0.048 0.000 3.176 337 I HA 0.093 4.270 4.170 0.011 0.000 0.275 337 I C 1.966 178.036 176.117 -0.079 0.000 1.298 337 I CA 1.351 62.612 61.300 -0.065 0.000 1.445 337 I CB -0.412 37.555 38.000 -0.055 0.000 1.075 337 I HN 0.135 nan 8.210 nan 0.000 0.482 338 A N 0.891 123.668 122.820 -0.071 0.000 2.044 338 A HA 0.212 4.539 4.320 0.011 0.000 0.213 338 A C 2.129 179.675 177.584 -0.063 0.000 1.169 338 A CA 0.772 52.757 52.037 -0.087 0.000 0.724 338 A CB -0.270 18.674 19.000 -0.093 0.000 0.840 338 A HN 0.313 nan 8.150 nan 0.000 0.463 339 V N 0.678 120.564 119.914 -0.047 0.000 3.354 339 V HA -0.052 4.075 4.120 0.011 0.000 0.258 339 V C 2.121 178.193 176.094 -0.038 0.000 1.159 339 V CA 1.181 63.463 62.300 -0.030 0.000 1.125 339 V CB -0.400 31.412 31.823 -0.018 0.000 0.774 339 V HN 0.742 nan 8.190 nan 0.000 0.464 340 I N -3.386 117.146 120.570 -0.062 0.000 3.111 340 I HA -0.032 4.144 4.170 0.011 0.000 0.272 340 I C 2.150 178.183 176.117 -0.141 0.000 1.268 340 I CA 1.041 62.291 61.300 -0.084 0.000 1.467 340 I CB -0.255 37.688 38.000 -0.095 0.000 1.087 340 I HN 0.091 nan 8.210 nan 0.000 0.467 341 M N 1.255 120.768 119.600 -0.145 0.000 2.115 341 M HA 0.004 4.491 4.480 0.011 0.000 0.261 341 M C 2.477 178.693 176.300 -0.140 0.000 1.079 341 M CA 1.372 56.539 55.300 -0.222 0.000 1.143 341 M CB -1.184 31.368 32.600 -0.079 0.000 1.332 341 M HN 0.158 nan 8.290 nan 0.000 0.421 342 V N -0.040 119.893 119.914 0.032 0.000 2.469 342 V HA -0.140 3.987 4.120 0.011 0.000 0.251 342 V C 1.508 177.646 176.094 0.075 0.000 1.064 342 V CA 0.903 63.279 62.300 0.127 0.000 1.066 342 V CB -0.538 31.336 31.823 0.085 0.000 0.667 342 V HN 0.188 nan 8.190 nan 0.000 0.461 343 V N 0.036 119.961 119.914 0.018 0.000 2.525 343 V HA 0.221 4.348 4.120 0.011 0.000 0.326 343 V C 0.256 176.364 176.094 0.023 0.000 1.477 343 V CA 0.347 62.656 62.300 0.014 0.000 1.579 343 V CB -0.741 31.085 31.823 0.006 0.000 1.489 343 V HN 0.671 nan 8.190 nan 0.000 0.541 344 Y N -0.125 120.054 120.300 -0.202 0.000 2.498 344 Y HA 0.214 4.771 4.550 0.012 0.000 0.298 344 Y C 0.955 176.680 175.900 -0.292 0.000 0.994 344 Y CA 0.016 57.939 58.100 -0.296 0.000 0.958 344 Y CB 0.222 38.404 38.460 -0.463 0.000 1.402 344 Y HN 0.260 nan 8.280 nan 0.000 0.581 345 F N 1.645 121.627 119.950 0.053 0.000 2.696 345 F HA 0.288 4.821 4.527 0.011 0.000 0.296 345 F C 1.183 176.956 175.800 -0.046 0.000 1.181 345 F CA 0.140 58.118 58.000 -0.036 0.000 1.411 345 F CB 0.322 39.342 39.000 0.033 0.000 1.014 345 F HN -0.120 nan 8.300 nan 0.000 0.512 346 K N 1.131 121.560 120.400 0.048 0.000 2.438 346 K HA 0.125 4.452 4.320 0.011 0.000 0.205 346 K C 0.238 176.816 176.600 -0.037 0.000 1.033 346 K CA 0.075 56.372 56.287 0.017 0.000 1.089 346 K CB 0.207 32.718 32.500 0.018 0.000 0.857 346 K HN -0.013 nan 8.250 nan 0.000 0.522 347 K N 0.806 121.147 120.400 -0.099 0.000 3.206 347 K HA 0.181 4.508 4.320 0.011 0.000 0.180 347 K C -0.686 175.820 176.600 -0.158 0.000 1.088 347 K CA -0.181 56.019 56.287 -0.146 0.000 0.872 347 K CB 0.051 32.423 32.500 -0.212 0.000 0.976 347 K HN 0.042 nan 8.250 nan 0.000 0.564 348 K N 0.229 120.587 120.400 -0.069 0.000 6.589 348 K HA -0.097 4.230 4.320 0.011 0.000 0.697 348 K C -1.388 175.214 176.600 0.003 0.000 1.124 348 K CA -0.494 55.771 56.287 -0.036 0.000 1.067 348 K CB -0.096 32.379 32.500 -0.041 0.000 1.848 348 K HN 0.163 nan 8.250 nan 0.000 0.963 349 K N 0.000 120.412 120.400 0.019 0.000 2.780 349 K HA 0.000 4.327 4.320 0.011 0.000 0.191 349 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 349 K CB 0.000 32.506 32.500 0.009 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543