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 2bys_1_I DATA FIRST_RESID 0 DATA SEQUENCE LHSQANLMRL KSDLFNRXXX YPGPTKDDPL TVTLGFTLQD IVKADSSTNE DATA SEQUENCE VDLVYYEQQR WKLNSLMWDP NEYGNITDFR TSAADIWTPD ITAYSSTRPV DATA SEQUENCE QVLSPQIAVV THDGSVMFIP AQRLSFMcDP TGVDSEEGAT cAVKFGSWVY DATA SEQUENCE SGFEIDLKTD TDQVDLSSYY ASSKYEILSA TQTRQVQHYS CCPEPYIDVN DATA SEQUENCE LVVKFRERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.810 176.870 -0.100 0.000 1.165 0 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 0 L CB 0.000 41.895 42.059 -0.274 0.000 0.961 1 H N 0.204 119.269 119.070 -0.008 0.000 2.299 1 H HA -0.011 4.545 4.556 0.000 0.000 0.302 1 H C 2.257 177.579 175.328 -0.010 0.000 1.078 1 H CA 1.861 57.904 56.048 -0.010 0.000 1.323 1 H CB -0.347 29.410 29.762 -0.008 0.000 1.381 1 H HN 0.434 nan 8.280 nan 0.000 0.498 2 S N 0.659 116.431 115.700 0.121 0.000 2.399 2 S HA -0.195 4.275 4.470 0.000 0.000 0.231 2 S C 2.087 176.702 174.600 0.025 0.000 1.022 2 S CA 1.235 59.474 58.200 0.065 0.000 0.983 2 S CB -0.288 62.945 63.200 0.055 0.000 0.803 2 S HN 0.406 nan 8.310 nan 0.000 0.480 3 Q N 1.389 121.195 119.800 0.011 0.000 2.077 3 Q HA -0.145 4.195 4.340 0.000 0.000 0.206 3 Q C 2.337 178.325 176.000 -0.020 0.000 0.989 3 Q CA 1.719 57.515 55.803 -0.013 0.000 0.853 3 Q CB -0.545 28.181 28.738 -0.020 0.000 0.907 3 Q HN 0.748 nan 8.270 nan 0.000 0.418 4 A N 0.626 123.448 122.820 0.003 0.000 1.969 4 A HA -0.161 4.159 4.320 0.000 0.000 0.218 4 A C 1.714 179.291 177.584 -0.012 0.000 1.169 4 A CA 1.311 53.348 52.037 -0.001 0.000 0.635 4 A CB -0.455 18.563 19.000 0.029 0.000 0.810 4 A HN 0.411 nan 8.150 nan 0.000 0.445 5 N N -0.213 118.491 118.700 0.007 0.000 2.166 5 N HA -0.125 4.615 4.740 0.000 0.000 0.186 5 N C 1.525 177.008 175.510 -0.044 0.000 1.019 5 N CA 1.333 54.394 53.050 0.018 0.000 0.856 5 N CB -0.392 38.124 38.487 0.050 0.000 0.993 5 N HN 0.424 nan 8.380 nan 0.000 0.426 6 L N 0.696 121.857 121.223 -0.102 0.000 2.179 6 L HA 0.124 4.464 4.340 0.000 0.000 0.208 6 L C 2.058 178.742 176.870 -0.311 0.000 1.096 6 L CA 1.114 55.812 54.840 -0.236 0.000 0.779 6 L CB -0.329 41.626 42.059 -0.173 0.000 0.922 6 L HN 0.057 nan 8.230 nan 0.000 0.443 7 M N -1.351 118.134 119.600 -0.191 0.000 2.175 7 M HA -0.139 4.341 4.480 0.000 0.000 0.264 7 M C 2.357 178.546 176.300 -0.185 0.000 1.063 7 M CA 1.322 56.516 55.300 -0.177 0.000 1.119 7 M CB -0.339 32.203 32.600 -0.097 0.000 1.377 7 M HN 0.148 nan 8.290 nan 0.000 0.415 8 R N 0.652 121.072 120.500 -0.134 0.000 2.075 8 R HA -0.147 4.193 4.340 0.000 0.000 0.232 8 R C 2.153 178.360 176.300 -0.155 0.000 1.126 8 R CA 1.278 57.327 56.100 -0.085 0.000 0.963 8 R CB -0.360 29.944 30.300 0.006 0.000 0.858 8 R HN 0.282 nan 8.270 nan 0.000 0.435 9 L N 1.666 122.699 121.223 -0.317 0.000 1.994 9 L HA -0.156 4.184 4.340 0.000 0.000 0.208 9 L C 1.873 178.251 176.870 -0.820 0.000 1.071 9 L CA 1.943 56.333 54.840 -0.750 0.000 0.745 9 L CB -0.437 40.931 42.059 -1.151 0.000 0.892 9 L HN -0.002 nan 8.230 nan 0.000 0.431 10 K N -0.755 119.107 120.400 -0.897 0.000 2.063 10 K HA -0.175 4.145 4.320 0.000 0.000 0.208 10 K C 2.327 178.526 176.600 -0.668 0.000 1.048 10 K CA 1.542 57.183 56.287 -1.078 0.000 0.928 10 K CB -0.486 31.514 32.500 -0.835 0.000 0.713 10 K HN 0.467 nan 8.250 nan 0.000 0.442 11 S N 1.466 116.954 115.700 -0.352 0.000 2.365 11 S HA -0.237 4.233 4.470 0.000 0.000 0.221 11 S C 1.530 176.041 174.600 -0.149 0.000 1.037 11 S CA 2.063 60.164 58.200 -0.163 0.000 1.060 11 S CB -0.453 62.685 63.200 -0.104 0.000 0.974 11 S HN 0.198 nan 8.310 nan 0.000 0.427 12 D N 1.086 121.385 120.400 -0.167 0.000 2.133 12 D HA -0.078 4.563 4.640 0.000 0.000 0.195 12 D C 1.983 178.219 176.300 -0.107 0.000 0.997 12 D CA 1.139 55.084 54.000 -0.092 0.000 0.840 12 D CB -0.426 40.357 40.800 -0.028 0.000 0.947 12 D HN 0.404 nan 8.370 nan 0.000 0.452 13 L N -0.746 120.320 121.223 -0.263 0.000 2.049 13 L HA -0.016 4.324 4.340 0.000 0.000 0.203 13 L C 2.259 179.150 176.870 0.034 0.000 1.074 13 L CA 0.771 55.499 54.840 -0.186 0.000 0.749 13 L CB -0.403 41.416 42.059 -0.400 0.000 0.907 13 L HN 0.007 nan 8.230 nan 0.000 0.439 14 F N -0.702 119.243 119.950 -0.009 0.000 2.748 14 F HA -0.068 4.459 4.527 0.000 0.000 0.299 14 F C 1.213 177.029 175.800 0.028 0.000 1.154 14 F CA 0.220 58.235 58.000 0.025 0.000 1.446 14 F CB -0.129 38.877 39.000 0.010 0.000 1.112 14 F HN 0.194 nan 8.300 nan 0.000 0.584 15 N N 0.129 118.927 118.700 0.165 0.000 2.467 15 N HA 0.137 4.877 4.740 0.000 0.000 0.278 15 N C 0.245 175.808 175.510 0.087 0.000 1.306 15 N CA -0.267 52.850 53.050 0.111 0.000 0.905 15 N CB 0.385 38.917 38.487 0.075 0.000 1.236 15 N HN 0.014 nan 8.380 nan 0.000 0.509 21 P HA 0.361 nan 4.420 nan 0.000 0.253 21 P C 0.460 177.446 177.300 -0.524 0.000 1.459 21 P CA 1.054 63.954 63.100 -0.334 0.000 0.908 21 P CB 0.240 31.834 31.700 -0.177 0.000 1.470 22 G N 1.564 109.569 108.800 -1.325 0.000 2.781 22 G HA2 -0.128 3.832 3.960 0.000 0.000 0.683 22 G HA3 -0.128 3.832 3.960 0.000 0.000 0.683 22 G C -3.113 171.211 174.900 -0.958 0.000 1.390 22 G CA -0.991 43.397 45.100 -1.188 0.000 0.850 22 G HN 0.130 nan 8.290 nan 0.000 0.557 23 P HA 0.432 nan 4.420 nan 0.000 0.271 23 P C 0.502 177.660 177.300 -0.236 0.000 1.218 23 P CA 0.590 63.416 63.100 -0.456 0.000 0.780 23 P CB 1.049 32.420 31.700 -0.550 0.000 0.901 24 T N -2.126 112.365 114.554 -0.106 0.000 2.831 24 T HA 0.372 4.722 4.350 0.000 0.000 0.287 24 T C 0.942 175.655 174.700 0.022 0.000 1.070 24 T CA -0.832 61.266 62.100 -0.003 0.000 1.010 24 T CB 1.477 70.340 68.868 -0.008 0.000 1.264 24 T HN 0.245 nan 8.240 nan 0.000 0.532 25 K N -0.201 120.230 120.400 0.051 0.000 2.211 25 K HA -0.114 4.206 4.320 0.000 0.000 0.203 25 K C 1.029 177.664 176.600 0.057 0.000 1.050 25 K CA 1.527 57.860 56.287 0.076 0.000 0.945 25 K CB -0.181 32.351 32.500 0.054 0.000 0.732 25 K HN 0.517 nan 8.250 nan 0.000 0.451 26 D N 0.753 121.172 120.400 0.030 0.000 2.183 26 D HA -0.056 4.584 4.640 0.000 0.000 0.205 26 D C -0.188 176.122 176.300 0.016 0.000 0.962 26 D CA 1.057 55.071 54.000 0.023 0.000 0.849 26 D CB 0.100 40.908 40.800 0.014 0.000 0.978 26 D HN 0.213 nan 8.370 nan 0.000 0.488 27 D N 1.235 121.638 120.400 0.005 0.000 2.551 27 D HA 0.193 4.833 4.640 0.000 0.000 0.294 27 D C -2.306 173.983 176.300 -0.019 0.000 1.201 27 D CA -1.322 52.679 54.000 0.001 0.000 0.941 27 D CB 1.468 42.276 40.800 0.013 0.000 0.995 27 D HN 0.114 nan 8.370 nan 0.000 0.502 28 P HA 0.283 nan 4.420 nan 0.000 0.275 28 P C -0.755 176.520 177.300 -0.042 0.000 1.266 28 P CA -0.729 62.353 63.100 -0.031 0.000 0.793 28 P CB 1.264 32.962 31.700 -0.004 0.000 1.074 29 L N -0.098 121.093 121.223 -0.053 0.000 2.455 29 L HA 0.471 4.811 4.340 0.000 0.000 0.264 29 L C -0.881 175.995 176.870 0.010 0.000 0.968 29 L CA -0.108 54.713 54.840 -0.033 0.000 0.827 29 L CB 1.991 43.993 42.059 -0.095 0.000 1.317 29 L HN 0.282 nan 8.230 nan 0.000 0.407 30 T N 3.634 118.219 114.554 0.051 0.000 2.758 30 T HA 0.647 4.997 4.350 0.000 0.000 0.285 30 T C -0.678 174.107 174.700 0.141 0.000 0.981 30 T CA -0.416 61.726 62.100 0.070 0.000 0.965 30 T CB 1.326 70.223 68.868 0.048 0.000 0.927 30 T HN 0.324 nan 8.240 nan 0.000 0.448 31 V N 3.969 123.967 119.914 0.140 0.000 2.384 31 V HA 0.404 4.524 4.120 0.000 0.000 0.287 31 V C 0.404 176.582 176.094 0.140 0.000 1.020 31 V CA -0.751 61.668 62.300 0.198 0.000 0.850 31 V CB 1.607 33.534 31.823 0.174 0.000 0.987 31 V HN 0.950 nan 8.190 nan 0.000 0.436 32 T N 7.016 121.653 114.554 0.139 0.000 2.799 32 T HA 0.681 5.032 4.350 0.000 0.000 0.286 32 T C -0.299 174.427 174.700 0.044 0.000 0.973 32 T CA -0.202 61.943 62.100 0.074 0.000 1.035 32 T CB 0.678 69.576 68.868 0.050 0.000 0.932 32 T HN 0.353 nan 8.240 nan 0.000 0.469 33 L N 2.136 123.357 121.223 -0.004 0.000 2.354 33 L HA 0.878 5.218 4.340 0.000 0.000 0.269 33 L C 0.453 177.230 176.870 -0.156 0.000 1.005 33 L CA -0.924 53.843 54.840 -0.121 0.000 0.819 33 L CB 2.237 44.221 42.059 -0.126 0.000 1.311 33 L HN 0.799 nan 8.230 nan 0.000 0.423 34 G N 1.092 109.698 108.800 -0.323 0.000 2.733 34 G HA2 0.690 4.650 3.960 0.000 0.000 0.297 34 G HA3 0.690 4.650 3.960 0.000 0.000 0.297 34 G C -1.841 172.780 174.900 -0.465 0.000 1.422 34 G CA -0.335 44.626 45.100 -0.231 0.000 0.942 34 G HN 0.227 nan 8.290 nan 0.000 0.510 35 F N 0.522 120.386 119.950 -0.142 0.000 2.495 35 F HA 0.571 5.098 4.527 0.000 0.000 0.327 35 F C 0.476 176.177 175.800 -0.165 0.000 1.103 35 F CA -0.619 57.267 58.000 -0.189 0.000 0.949 35 F CB 3.037 41.846 39.000 -0.318 0.000 1.142 35 F HN 0.241 nan 8.300 nan 0.000 0.457 36 T N 4.672 119.173 114.554 -0.089 0.000 2.821 36 T HA 0.325 4.675 4.350 0.000 0.000 0.307 36 T C -0.768 173.821 174.700 -0.185 0.000 1.034 36 T CA -0.409 61.537 62.100 -0.257 0.000 0.953 36 T CB 0.629 69.070 68.868 -0.712 0.000 0.968 36 T HN 0.307 nan 8.240 nan 0.000 0.462 37 L N 4.192 125.416 121.223 0.000 0.000 2.315 37 L HA 0.306 4.646 4.340 0.000 0.000 0.283 37 L C 1.159 178.147 176.870 0.196 0.000 1.089 37 L CA 0.475 55.398 54.840 0.137 0.000 0.833 37 L CB 0.607 42.757 42.059 0.152 0.000 1.170 37 L HN 0.620 nan 8.230 nan 0.000 0.442 38 Q N 2.053 121.924 119.800 0.118 0.000 2.297 38 Q HA 0.187 4.527 4.340 0.000 0.000 0.203 38 Q C -0.404 175.487 176.000 -0.182 0.000 0.931 38 Q CA 0.450 56.264 55.803 0.017 0.000 0.885 38 Q CB 0.701 29.439 28.738 -0.000 0.000 0.991 38 Q HN 0.663 nan 8.270 nan 0.000 0.498 39 D N -0.829 119.548 120.400 -0.039 0.000 2.836 39 D HA 0.270 4.911 4.640 0.000 0.000 0.215 39 D C -1.595 174.810 176.300 0.176 0.000 1.255 39 D CA -0.399 53.536 54.000 -0.108 0.000 0.822 39 D CB 1.563 42.310 40.800 -0.089 0.000 1.656 39 D HN -0.059 nan 8.370 nan 0.000 0.511 40 I N 3.701 124.448 120.570 0.295 0.000 2.291 40 I HA 0.139 4.310 4.170 0.000 0.000 0.292 40 I C 1.404 177.681 176.117 0.267 0.000 1.064 40 I CA -0.484 60.935 61.300 0.198 0.000 1.269 40 I CB 1.358 39.381 38.000 0.039 0.000 1.418 40 I HN 0.266 nan 8.210 nan 0.000 0.485 41 V N 5.128 125.148 119.914 0.177 0.000 2.535 41 V HA 0.002 4.122 4.120 0.000 0.000 0.246 41 V C 0.770 177.007 176.094 0.237 0.000 1.045 41 V CA 1.188 63.588 62.300 0.167 0.000 1.058 41 V CB -0.385 31.490 31.823 0.086 0.000 0.689 41 V HN 0.732 nan 8.190 nan 0.000 0.461 42 K N -0.233 120.294 120.400 0.210 0.000 2.557 42 K HA 0.621 4.941 4.320 0.000 0.000 0.257 42 K C -1.764 174.879 176.600 0.071 0.000 0.933 42 K CA -0.291 56.123 56.287 0.212 0.000 0.820 42 K CB 2.133 34.703 32.500 0.117 0.000 1.330 42 K HN 0.118 nan 8.250 nan 0.000 0.432 43 A N 3.111 125.980 122.820 0.080 0.000 2.311 43 A HA 0.349 4.669 4.320 0.000 0.000 0.306 43 A C -1.367 176.239 177.584 0.036 0.000 1.189 43 A CA -0.582 51.433 52.037 -0.037 0.000 0.791 43 A CB 1.119 20.029 19.000 -0.149 0.000 1.172 43 A HN 0.658 nan 8.150 nan 0.000 0.481 44 D N 2.539 122.935 120.400 -0.006 0.000 2.427 44 D HA 0.275 4.915 4.640 0.000 0.000 0.226 44 D C 1.170 177.464 176.300 -0.010 0.000 1.076 44 D CA 0.241 54.244 54.000 0.004 0.000 0.849 44 D CB 1.222 42.019 40.800 -0.006 0.000 1.052 44 D HN 0.408 nan 8.370 nan 0.000 0.515 45 S N 1.271 116.975 115.700 0.007 0.000 2.562 45 S HA -0.101 4.369 4.470 0.000 0.000 0.221 45 S C 1.665 176.262 174.600 -0.004 0.000 0.975 45 S CA 0.542 58.742 58.200 -0.001 0.000 0.918 45 S CB -0.097 63.109 63.200 0.010 0.000 0.772 45 S HN 0.335 nan 8.310 nan 0.000 0.531 46 S N 1.538 117.238 115.700 -0.001 0.000 2.478 46 S HA -0.012 4.458 4.470 0.000 0.000 0.222 46 S C 1.646 176.240 174.600 -0.010 0.000 1.008 46 S CA 0.797 58.996 58.200 -0.003 0.000 0.928 46 S CB -0.616 62.586 63.200 0.002 0.000 0.781 46 S HN 0.725 nan 8.310 nan 0.000 0.518 47 T N -2.370 112.174 114.554 -0.017 0.000 3.004 47 T HA 0.282 4.632 4.350 0.000 0.000 0.266 47 T C 0.059 174.735 174.700 -0.039 0.000 0.986 47 T CA -0.179 61.906 62.100 -0.024 0.000 0.902 47 T CB -0.439 68.415 68.868 -0.024 0.000 1.118 47 T HN 0.205 nan 8.240 nan 0.000 0.522 48 N N 2.280 120.953 118.700 -0.046 0.000 2.696 48 N HA -0.128 4.613 4.740 0.000 0.000 0.256 48 N C -0.988 174.450 175.510 -0.119 0.000 1.031 48 N CA 0.869 53.876 53.050 -0.071 0.000 0.730 48 N CB -1.241 37.213 38.487 -0.054 0.000 0.894 48 N HN 0.766 nan 8.380 nan 0.000 0.544 49 E N -0.575 119.547 120.200 -0.131 0.000 2.234 49 E HA 0.615 4.965 4.350 0.000 0.000 0.266 49 E C -0.620 175.844 176.600 -0.227 0.000 0.877 49 E CA -0.830 55.456 56.400 -0.190 0.000 0.758 49 E CB 2.312 31.949 29.700 -0.104 0.000 1.170 49 E HN -0.032 nan 8.360 nan 0.000 0.415 50 V N 2.582 122.251 119.914 -0.410 0.000 2.680 50 V HA 0.304 4.425 4.120 0.000 0.000 0.309 50 V C -0.958 175.052 176.094 -0.140 0.000 1.052 50 V CA -0.902 61.203 62.300 -0.324 0.000 0.908 50 V CB 2.130 33.688 31.823 -0.442 0.000 1.001 50 V HN 0.631 nan 8.190 nan 0.000 0.431 51 D N 4.242 124.641 120.400 -0.002 0.000 2.256 51 D HA 0.649 5.289 4.640 0.000 0.000 0.240 51 D C -0.605 175.785 176.300 0.151 0.000 1.062 51 D CA -0.059 54.005 54.000 0.106 0.000 0.832 51 D CB 1.828 42.670 40.800 0.070 0.000 1.135 51 D HN 0.280 nan 8.370 nan 0.000 0.484 52 L N 0.954 122.321 121.223 0.240 0.000 2.342 52 L HA 0.637 4.978 4.340 0.000 0.000 0.271 52 L C -0.406 176.577 176.870 0.189 0.000 1.008 52 L CA -1.261 53.728 54.840 0.249 0.000 0.818 52 L CB 2.014 44.286 42.059 0.355 0.000 1.296 52 L HN -0.031 nan 8.230 nan 0.000 0.427 53 V N 2.412 122.408 119.914 0.137 0.000 2.417 53 V HA 0.539 4.659 4.120 0.000 0.000 0.291 53 V C -0.950 175.206 176.094 0.103 0.000 1.024 53 V CA -0.497 61.812 62.300 0.015 0.000 0.861 53 V CB 1.205 33.016 31.823 -0.020 0.000 0.985 53 V HN 0.685 nan 8.190 nan 0.000 0.436 54 Y N 3.712 124.047 120.300 0.059 0.000 2.638 54 Y HA 0.820 5.370 4.550 0.001 0.000 0.335 54 Y C -1.233 174.708 175.900 0.068 0.000 1.155 54 Y CA -2.058 56.051 58.100 0.015 0.000 1.046 54 Y CB 1.316 39.813 38.460 0.062 0.000 1.303 54 Y HN 0.614 nan 8.280 nan 0.000 0.460 55 Y N -0.829 119.596 120.300 0.209 0.000 2.468 55 Y HA 0.740 5.290 4.550 0.000 0.000 0.342 55 Y C -0.665 175.294 175.900 0.099 0.000 1.021 55 Y CA -1.592 56.561 58.100 0.089 0.000 1.079 55 Y CB 2.017 40.457 38.460 -0.033 0.000 1.226 55 Y HN 0.796 nan 8.280 nan 0.000 0.460 56 E N 2.748 123.020 120.200 0.119 0.000 2.186 56 E HA 0.150 4.500 4.350 0.000 0.000 0.255 56 E C -1.357 175.105 176.600 -0.229 0.000 0.881 56 E CA -0.742 55.499 56.400 -0.264 0.000 0.752 56 E CB 1.124 30.651 29.700 -0.287 0.000 1.176 56 E HN 0.853 nan 8.360 nan 0.000 0.421 57 Q N 3.795 123.467 119.800 -0.214 0.000 2.296 57 Q HA 0.093 4.433 4.340 0.000 0.000 0.263 57 Q C -0.868 175.071 176.000 -0.102 0.000 1.026 57 Q CA 0.123 55.857 55.803 -0.114 0.000 0.912 57 Q CB 0.773 29.476 28.738 -0.059 0.000 1.198 57 Q HN 0.526 nan 8.270 nan 0.000 0.407 58 Q N 3.798 123.612 119.800 0.022 0.000 2.316 58 Q HA 0.518 4.858 4.340 0.000 0.000 0.264 58 Q C -0.967 175.176 176.000 0.240 0.000 0.987 58 Q CA -0.551 55.369 55.803 0.195 0.000 0.852 58 Q CB 2.249 31.233 28.738 0.410 0.000 1.287 58 Q HN 0.450 nan 8.270 nan 0.000 0.448 59 R N 2.041 122.693 120.500 0.252 0.000 2.628 59 R HA 0.594 4.934 4.340 0.000 0.000 0.288 59 R C -1.479 175.019 176.300 0.329 0.000 0.980 59 R CA -0.575 55.596 56.100 0.118 0.000 0.891 59 R CB 1.684 31.990 30.300 0.009 0.000 1.188 59 R HN 0.736 nan 8.270 nan 0.000 0.450 60 W N 1.074 122.398 121.300 0.041 0.000 2.988 60 W HA 0.588 5.248 4.660 -0.000 0.000 0.355 60 W C -1.835 174.677 176.519 -0.011 0.000 1.233 60 W CA -1.051 56.316 57.345 0.036 0.000 1.176 60 W CB 1.076 30.602 29.460 0.110 0.000 1.477 60 W HN 0.318 nan 8.180 nan 0.000 0.582 61 K N 1.854 122.342 120.400 0.147 0.000 2.535 61 K HA 0.585 4.905 4.320 0.000 0.000 0.250 61 K C -1.948 174.651 176.600 -0.002 0.000 0.948 61 K CA -0.564 55.708 56.287 -0.026 0.000 0.796 61 K CB 1.455 33.919 32.500 -0.060 0.000 1.216 61 K HN 0.711 nan 8.250 nan 0.000 0.432 62 L N 4.066 125.247 121.223 -0.069 0.000 2.341 62 L HA 0.355 4.695 4.340 0.000 0.000 0.278 62 L C 0.644 177.442 176.870 -0.119 0.000 1.005 62 L CA -1.026 53.715 54.840 -0.166 0.000 0.818 62 L CB 1.632 43.508 42.059 -0.306 0.000 1.259 62 L HN 0.690 nan 8.230 nan 0.000 0.418 63 N N 0.474 119.112 118.700 -0.103 0.000 2.289 63 N HA -0.144 4.596 4.740 0.000 0.000 0.184 63 N C 1.745 177.242 175.510 -0.022 0.000 1.016 63 N CA 1.344 54.362 53.050 -0.054 0.000 0.872 63 N CB 0.002 38.468 38.487 -0.034 0.000 0.973 63 N HN 0.687 nan 8.380 nan 0.000 0.433 64 S N -0.407 115.266 115.700 -0.046 0.000 2.515 64 S HA 0.037 4.507 4.470 0.000 0.000 0.231 64 S C 1.374 176.016 174.600 0.069 0.000 0.987 64 S CA 0.450 58.658 58.200 0.013 0.000 0.936 64 S CB -0.217 62.983 63.200 0.001 0.000 0.766 64 S HN 0.250 nan 8.310 nan 0.000 0.528 65 L N 0.335 121.596 121.223 0.063 0.000 2.818 65 L HA 0.421 4.761 4.340 0.000 0.000 0.243 65 L C 0.348 177.360 176.870 0.236 0.000 1.185 65 L CA -0.174 54.769 54.840 0.171 0.000 0.988 65 L CB -0.109 42.033 42.059 0.138 0.000 1.292 65 L HN 0.262 nan 8.230 nan 0.000 0.519 66 M N 0.397 120.080 119.600 0.137 0.000 2.250 66 M HA 0.269 4.750 4.480 0.000 0.000 0.344 66 M C -0.695 175.776 176.300 0.285 0.000 1.150 66 M CA 0.041 55.387 55.300 0.077 0.000 1.147 66 M CB 0.994 33.592 32.600 -0.004 0.000 1.498 66 M HN 0.154 nan 8.290 nan 0.000 0.461 67 W N 1.097 122.437 121.300 0.065 0.000 3.025 67 W HA 0.541 5.202 4.660 0.001 0.000 0.343 67 W C -2.069 174.556 176.519 0.176 0.000 1.246 67 W CA -1.024 56.385 57.345 0.106 0.000 1.178 67 W CB 0.521 29.970 29.460 -0.018 0.000 1.463 67 W HN 0.434 nan 8.180 nan 0.000 0.578 68 D N 1.917 122.563 120.400 0.410 0.000 2.373 68 D HA 0.421 5.061 4.640 0.000 0.000 0.227 68 D C -1.554 174.980 176.300 0.390 0.000 1.091 68 D CA -2.500 51.641 54.000 0.235 0.000 0.840 68 D CB 2.157 43.063 40.800 0.177 0.000 1.060 68 D HN 0.035 nan 8.370 nan 0.000 0.502 69 P HA -0.133 nan 4.420 nan 0.000 0.218 69 P C 0.825 178.237 177.300 0.186 0.000 1.146 69 P CA 0.991 64.224 63.100 0.222 0.000 0.813 69 P CB 0.191 31.830 31.700 -0.103 0.000 0.778 70 N N -0.440 118.317 118.700 0.094 0.000 2.309 70 N HA -0.127 4.613 4.740 0.000 0.000 0.182 70 N C 1.356 176.876 175.510 0.016 0.000 1.018 70 N CA 0.877 53.953 53.050 0.042 0.000 0.876 70 N CB -0.162 38.332 38.487 0.011 0.000 0.972 70 N HN 0.349 nan 8.380 nan 0.000 0.434 71 E N -0.465 119.748 120.200 0.021 0.000 2.435 71 E HA -0.046 4.304 4.350 0.000 0.000 0.195 71 E C -0.169 176.159 176.600 -0.453 0.000 1.029 71 E CA 0.571 56.844 56.400 -0.212 0.000 0.865 71 E CB 0.234 29.772 29.700 -0.270 0.000 0.833 71 E HN 0.409 nan 8.360 nan 0.000 0.510 72 Y N -0.629 119.710 120.300 0.066 0.000 2.629 72 Y HA 0.317 4.867 4.550 0.000 0.000 0.282 72 Y C 0.819 176.737 175.900 0.031 0.000 0.994 72 Y CA -0.410 57.701 58.100 0.019 0.000 1.126 72 Y CB 1.221 39.665 38.460 -0.027 0.000 1.187 72 Y HN 0.000 nan 8.280 nan 0.000 0.600 73 G N 1.591 110.452 108.800 0.101 0.000 2.273 73 G HA2 -0.398 3.562 3.960 0.000 0.000 0.280 73 G HA3 -0.398 3.562 3.960 0.000 0.000 0.280 73 G C 0.624 175.578 174.900 0.089 0.000 1.047 73 G CA 0.648 45.791 45.100 0.073 0.000 0.869 73 G HN 0.632 nan 8.290 nan 0.000 0.502 74 N N -1.915 116.846 118.700 0.101 0.000 2.741 74 N HA -0.195 4.546 4.740 0.000 0.000 0.251 74 N C 0.533 176.112 175.510 0.115 0.000 1.112 74 N CA 1.396 54.493 53.050 0.078 0.000 0.750 74 N CB -1.228 37.282 38.487 0.038 0.000 1.119 74 N HN 0.821 nan 8.380 nan 0.000 0.561 75 I N 1.226 121.917 120.570 0.201 0.000 2.517 75 I HA -0.020 4.150 4.170 0.000 0.000 0.285 75 I C 1.854 178.209 176.117 0.397 0.000 1.106 75 I CA 0.631 62.087 61.300 0.260 0.000 1.402 75 I CB 0.854 38.993 38.000 0.232 0.000 1.399 75 I HN 0.170 nan 8.210 nan 0.000 0.535 76 T N 0.155 114.879 114.554 0.283 0.000 3.014 76 T HA 0.192 4.543 4.350 0.000 0.000 0.250 76 T C -0.064 174.875 174.700 0.399 0.000 1.060 76 T CA -0.084 62.145 62.100 0.215 0.000 1.040 76 T CB -0.128 68.789 68.868 0.081 0.000 0.971 76 T HN 0.721 nan 8.240 nan 0.000 0.497 77 D N 0.655 121.345 120.400 0.482 0.000 2.725 77 D HA 0.531 5.171 4.640 0.000 0.000 0.292 77 D C -1.090 175.446 176.300 0.394 0.000 1.288 77 D CA -1.206 53.036 54.000 0.405 0.000 0.784 77 D CB 0.471 41.353 40.800 0.137 0.000 1.308 77 D HN 0.292 nan 8.370 nan 0.000 0.429 78 F N -3.038 117.012 119.950 0.167 0.000 2.703 78 F HA 0.759 5.287 4.527 0.000 0.000 0.308 78 F C -1.030 174.808 175.800 0.063 0.000 1.126 78 F CA -1.250 56.788 58.000 0.064 0.000 0.959 78 F CB 1.224 40.206 39.000 -0.031 0.000 1.297 78 F HN 0.198 nan 8.300 nan 0.000 0.441 79 R N 1.136 121.793 120.500 0.262 0.000 2.390 79 R HA 0.663 5.004 4.340 0.000 0.000 0.291 79 R C -0.489 176.004 176.300 0.321 0.000 1.070 79 R CA -0.114 56.094 56.100 0.181 0.000 1.014 79 R CB 1.240 31.615 30.300 0.125 0.000 1.007 79 R HN 0.879 nan 8.270 nan 0.000 0.466 80 T N 0.560 115.248 114.554 0.223 0.000 2.923 80 T HA 0.276 4.627 4.350 0.000 0.000 0.311 80 T C -0.760 173.988 174.700 0.080 0.000 1.183 80 T CA -0.585 61.666 62.100 0.252 0.000 1.020 80 T CB 1.124 70.279 68.868 0.479 0.000 1.165 80 T HN 0.519 nan 8.240 nan 0.000 0.482 81 S N 2.318 118.042 115.700 0.039 0.000 2.558 81 S HA 0.314 4.784 4.470 0.000 0.000 0.291 81 S C 1.711 176.242 174.600 -0.115 0.000 1.306 81 S CA 0.285 58.467 58.200 -0.031 0.000 1.056 81 S CB 0.178 63.358 63.200 -0.034 0.000 0.836 81 S HN 0.944 nan 8.310 nan 0.000 0.504 82 A N 4.637 127.341 122.820 -0.192 0.000 2.070 82 A HA 0.136 4.456 4.320 0.000 0.000 0.220 82 A C 2.284 179.735 177.584 -0.222 0.000 1.159 82 A CA 1.613 53.442 52.037 -0.346 0.000 0.656 82 A CB -1.089 17.519 19.000 -0.655 0.000 0.800 82 A HN 1.230 nan 8.150 nan 0.000 0.453 83 A N -0.211 122.517 122.820 -0.154 0.000 2.066 83 A HA -0.049 4.271 4.320 0.000 0.000 0.218 83 A C 1.446 178.938 177.584 -0.153 0.000 1.157 83 A CA 1.485 53.448 52.037 -0.124 0.000 0.670 83 A CB -0.309 18.640 19.000 -0.084 0.000 0.804 83 A HN 0.397 nan 8.150 nan 0.000 0.453 84 D N -0.305 119.964 120.400 -0.219 0.000 2.347 84 D HA 0.125 4.765 4.640 0.000 0.000 0.215 84 D C 0.802 176.797 176.300 -0.509 0.000 0.976 84 D CA 0.698 54.448 54.000 -0.417 0.000 0.884 84 D CB -0.030 40.440 40.800 -0.550 0.000 0.915 84 D HN 0.735 nan 8.370 nan 0.000 0.526 85 I N -4.873 115.561 120.570 -0.227 0.000 3.108 85 I HA 0.512 4.683 4.170 0.000 0.000 0.312 85 I C -0.798 175.398 176.117 0.131 0.000 1.095 85 I CA -1.569 59.724 61.300 -0.012 0.000 1.000 85 I CB 1.718 39.782 38.000 0.107 0.000 1.229 85 I HN -0.231 nan 8.210 nan 0.000 0.454 86 W N 3.492 124.863 121.300 0.118 0.000 2.216 86 W HA 0.541 5.202 4.660 0.000 0.000 0.326 86 W C -0.415 176.160 176.519 0.093 0.000 1.319 86 W CA 0.472 57.899 57.345 0.136 0.000 1.213 86 W CB 0.997 30.646 29.460 0.315 0.000 1.171 86 W HN 0.752 nan 8.180 nan 0.000 0.557 87 T N 4.830 118.912 114.554 -0.788 0.000 2.893 87 T HA 0.566 4.917 4.350 0.000 0.000 0.291 87 T C -2.613 171.062 174.700 -1.709 0.000 1.028 87 T CA -2.188 59.336 62.100 -0.961 0.000 0.995 87 T CB 1.672 70.284 68.868 -0.426 0.000 1.051 87 T HN 0.320 nan 8.240 nan 0.000 0.470 88 P HA 0.237 nan 4.420 nan 0.000 0.275 88 P C -0.380 176.702 177.300 -0.364 0.000 1.228 88 P CA -0.246 62.347 63.100 -0.844 0.000 0.786 88 P CB 0.611 32.033 31.700 -0.464 0.000 0.927 89 D N 2.589 122.917 120.400 -0.121 0.000 3.085 89 D HA 0.051 4.692 4.640 0.000 0.000 0.243 89 D C 0.154 176.534 176.300 0.133 0.000 1.232 89 D CA -0.294 53.717 54.000 0.019 0.000 0.913 89 D CB -0.518 40.348 40.800 0.110 0.000 1.108 89 D HN 0.083 nan 8.370 nan 0.000 0.468 90 I N 1.373 122.013 120.570 0.116 0.000 2.505 90 I HA 0.105 4.275 4.170 0.000 0.000 0.287 90 I C 0.464 176.744 176.117 0.272 0.000 1.104 90 I CA 0.196 61.626 61.300 0.216 0.000 1.387 90 I CB 0.113 38.231 38.000 0.198 0.000 1.404 90 I HN -0.013 nan 8.210 nan 0.000 0.528 91 T N 5.318 120.069 114.554 0.328 0.000 2.861 91 T HA 0.605 4.955 4.350 0.000 0.000 0.287 91 T C 0.070 174.921 174.700 0.251 0.000 1.003 91 T CA -0.598 61.669 62.100 0.278 0.000 0.977 91 T CB 2.001 71.020 68.868 0.252 0.000 0.996 91 T HN 0.668 nan 8.240 nan 0.000 0.448 92 A N 1.930 124.795 122.820 0.075 0.000 2.454 92 A HA 0.345 4.665 4.320 0.000 0.000 0.260 92 A C 0.706 178.259 177.584 -0.052 0.000 1.106 92 A CA -0.281 51.542 52.037 -0.358 0.000 0.780 92 A CB -0.221 18.485 19.000 -0.490 0.000 1.044 92 A HN 1.055 nan 8.150 nan 0.000 0.498 93 Y N 3.024 123.240 120.300 -0.141 0.000 2.242 93 Y HA -0.157 4.393 4.550 0.001 0.000 0.291 93 Y C 2.038 177.979 175.900 0.067 0.000 1.137 93 Y CA 2.310 60.443 58.100 0.054 0.000 1.181 93 Y CB 0.247 38.717 38.460 0.016 0.000 0.989 93 Y HN 0.637 nan 8.280 nan 0.000 0.527 94 S N -0.223 115.509 115.700 0.053 0.000 2.562 94 S HA 0.222 4.692 4.470 0.000 0.000 0.246 94 S C 0.228 174.874 174.600 0.077 0.000 1.056 94 S CA -0.235 57.998 58.200 0.054 0.000 1.042 94 S CB -0.708 62.608 63.200 0.194 0.000 0.822 94 S HN 0.360 nan 8.310 nan 0.000 0.465 95 S N 1.385 117.099 115.700 0.023 0.000 2.572 95 S HA 0.301 4.771 4.470 0.000 0.000 0.279 95 S C 1.028 175.639 174.600 0.019 0.000 1.341 95 S CA 0.265 58.496 58.200 0.053 0.000 1.043 95 S CB 0.940 64.152 63.200 0.020 0.000 0.887 95 S HN 0.573 nan 8.310 nan 0.000 0.516 96 T N -0.158 114.415 114.554 0.032 0.000 2.971 96 T HA 0.391 4.741 4.350 0.000 0.000 0.252 96 T C 0.384 175.081 174.700 -0.005 0.000 1.022 96 T CA -0.392 61.709 62.100 0.001 0.000 0.980 96 T CB -0.014 68.851 68.868 -0.005 0.000 1.044 96 T HN 0.613 nan 8.240 nan 0.000 0.501 97 R N 1.256 121.760 120.500 0.008 0.000 2.837 97 R HA 0.659 4.999 4.340 0.000 0.000 0.271 97 R C -3.067 173.230 176.300 -0.004 0.000 0.993 97 R CA -2.093 54.007 56.100 -0.001 0.000 0.931 97 R CB 0.843 31.149 30.300 0.009 0.000 1.206 97 R HN 0.054 nan 8.270 nan 0.000 0.474 98 P HA -0.008 nan 4.420 nan 0.000 0.266 98 P C -0.656 176.645 177.300 0.002 0.000 1.195 98 P CA -0.242 62.845 63.100 -0.022 0.000 0.768 98 P CB 0.451 32.133 31.700 -0.030 0.000 0.838 99 V N 4.121 124.042 119.914 0.012 0.000 2.585 99 V HA -0.034 4.087 4.120 0.000 0.000 0.296 99 V C 0.721 176.820 176.094 0.009 0.000 1.035 99 V CA 0.468 62.788 62.300 0.032 0.000 1.084 99 V CB -0.021 31.842 31.823 0.067 0.000 0.953 99 V HN 0.490 nan 8.190 nan 0.000 0.483 100 Q N 3.508 123.306 119.800 -0.003 0.000 2.340 100 Q HA 0.410 4.750 4.340 0.000 0.000 0.259 100 Q C -0.838 175.143 176.000 -0.032 0.000 0.964 100 Q CA -0.550 55.244 55.803 -0.016 0.000 0.900 100 Q CB 1.987 30.714 28.738 -0.017 0.000 1.228 100 Q HN 0.607 nan 8.270 nan 0.000 0.449 101 V N 5.211 125.112 119.914 -0.021 0.000 2.488 101 V HA 0.055 4.176 4.120 0.000 0.000 0.277 101 V C 0.905 176.979 176.094 -0.033 0.000 1.046 101 V CA 0.255 62.539 62.300 -0.026 0.000 0.986 101 V CB 0.760 32.586 31.823 0.004 0.000 0.989 101 V HN 0.799 nan 8.190 nan 0.000 0.475 102 L N 3.829 125.021 121.223 -0.052 0.000 2.616 102 L HA 0.218 4.558 4.340 0.000 0.000 0.229 102 L C 0.895 177.739 176.870 -0.044 0.000 1.110 102 L CA 0.217 55.028 54.840 -0.049 0.000 0.884 102 L CB 0.333 42.356 42.059 -0.061 0.000 1.115 102 L HN 0.777 nan 8.230 nan 0.000 0.481 103 S N -1.483 114.190 115.700 -0.045 0.000 2.634 103 S HA 0.681 5.151 4.470 0.000 0.000 0.296 103 S C -2.784 171.816 174.600 -0.000 0.000 1.104 103 S CA -1.562 56.612 58.200 -0.042 0.000 0.920 103 S CB 1.471 64.619 63.200 -0.086 0.000 1.111 103 S HN -0.233 nan 8.310 nan 0.000 0.493 104 P HA 0.162 nan 4.420 nan 0.000 0.265 104 P C -0.724 176.658 177.300 0.136 0.000 1.193 104 P CA -0.080 63.053 63.100 0.054 0.000 0.765 104 P CB 0.192 31.916 31.700 0.040 0.000 0.823 105 Q N 2.927 122.823 119.800 0.160 0.000 3.027 105 Q HA 0.273 4.613 4.340 0.000 0.000 0.260 105 Q C -0.235 175.862 176.000 0.162 0.000 1.379 105 Q CA 0.230 56.198 55.803 0.274 0.000 1.038 105 Q CB -0.230 28.610 28.738 0.171 0.000 1.578 105 Q HN 0.502 nan 8.270 nan 0.000 0.571 106 I N 0.509 121.229 120.570 0.250 0.000 2.466 106 I HA 0.524 4.694 4.170 0.000 0.000 0.289 106 I C -0.283 175.942 176.117 0.179 0.000 1.026 106 I CA -0.817 60.556 61.300 0.121 0.000 1.078 106 I CB 1.958 40.018 38.000 0.099 0.000 1.249 106 I HN 0.226 nan 8.210 nan 0.000 0.429 107 A N 5.714 128.539 122.820 0.008 0.000 2.282 107 A HA 0.916 5.236 4.320 0.000 0.000 0.324 107 A C -0.848 176.721 177.584 -0.024 0.000 1.119 107 A CA -0.590 51.455 52.037 0.014 0.000 0.880 107 A CB 1.562 20.463 19.000 -0.164 0.000 1.294 107 A HN 0.417 nan 8.150 nan 0.000 0.493 108 V N 0.836 120.700 119.914 -0.083 0.000 2.444 108 V HA 0.416 4.536 4.120 0.000 0.000 0.294 108 V C -0.612 175.322 176.094 -0.267 0.000 1.022 108 V CA -0.484 61.728 62.300 -0.147 0.000 0.850 108 V CB 1.375 33.146 31.823 -0.087 0.000 0.992 108 V HN 0.611 nan 8.190 nan 0.000 0.426 109 V N 4.049 123.699 119.914 -0.440 0.000 2.394 109 V HA 0.479 4.599 4.120 0.000 0.000 0.282 109 V C 0.464 176.388 176.094 -0.282 0.000 1.031 109 V CA -0.192 61.838 62.300 -0.449 0.000 0.881 109 V CB 1.754 33.195 31.823 -0.637 0.000 0.982 109 V HN 0.926 nan 8.190 nan 0.000 0.451 110 T N 2.696 117.124 114.554 -0.211 0.000 2.943 110 T HA 0.278 4.628 4.350 0.000 0.000 0.284 110 T C 1.184 175.530 174.700 -0.589 0.000 1.015 110 T CA -0.049 61.910 62.100 -0.234 0.000 1.042 110 T CB 1.057 69.764 68.868 -0.268 0.000 1.055 110 T HN 0.991 nan 8.240 nan 0.000 0.500 111 H N 0.683 119.129 119.070 -1.041 0.000 2.489 111 H HA -0.075 4.481 4.556 0.000 0.000 0.295 111 H C 1.387 176.137 175.328 -0.963 0.000 1.082 111 H CA 1.740 56.605 56.048 -1.972 0.000 1.295 111 H CB -0.105 28.694 29.762 -1.605 0.000 1.380 111 H HN 0.545 nan 8.280 nan 0.000 0.548 112 D N -0.202 119.552 120.400 -1.077 0.000 2.349 112 D HA 0.053 4.693 4.640 0.000 0.000 0.224 112 D C 1.684 177.760 176.300 -0.373 0.000 1.029 112 D CA 0.592 54.213 54.000 -0.632 0.000 0.879 112 D CB -0.443 40.005 40.800 -0.585 0.000 0.906 112 D HN 0.681 nan 8.370 nan 0.000 0.528 113 G N 0.325 108.918 108.800 -0.345 0.000 2.176 113 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 113 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 113 G C 0.361 175.135 174.900 -0.209 0.000 0.979 113 G CA 0.353 45.343 45.100 -0.183 0.000 0.641 113 G HN 0.755 nan 8.290 nan 0.000 0.530 114 S N -0.604 114.933 115.700 -0.272 0.000 2.576 114 S HA 0.693 5.163 4.470 0.000 0.000 0.276 114 S C 0.050 174.420 174.600 -0.385 0.000 1.339 114 S CA -0.123 57.897 58.200 -0.300 0.000 1.039 114 S CB 2.669 65.714 63.200 -0.259 0.000 0.902 114 S HN 1.092 nan 8.310 nan 0.000 0.516 115 V N 3.419 122.974 119.914 -0.599 0.000 2.735 115 V HA 0.587 4.707 4.120 0.000 0.000 0.310 115 V C -0.350 175.309 176.094 -0.725 0.000 1.061 115 V CA -0.733 61.111 62.300 -0.760 0.000 0.913 115 V CB 1.778 32.858 31.823 -1.238 0.000 1.005 115 V HN 1.031 nan 8.190 nan 0.000 0.428 116 M N 4.735 124.073 119.600 -0.438 0.000 2.395 116 M HA 0.733 5.213 4.480 0.000 0.000 0.307 116 M C -2.255 174.027 176.300 -0.031 0.000 1.091 116 M CA -0.508 54.650 55.300 -0.237 0.000 0.919 116 M CB 2.003 34.523 32.600 -0.133 0.000 1.662 116 M HN 0.642 nan 8.290 nan 0.000 0.440 117 F N 6.160 126.046 119.950 -0.108 0.000 2.574 117 F HA 0.619 5.146 4.527 0.000 0.000 0.313 117 F C -1.705 174.114 175.800 0.032 0.000 1.130 117 F CA -1.200 56.807 58.000 0.011 0.000 0.936 117 F CB 1.468 40.570 39.000 0.169 0.000 1.219 117 F HN 0.493 nan 8.300 nan 0.000 0.445 118 I N 7.755 128.124 120.570 -0.333 0.000 2.862 118 I HA 0.232 4.402 4.170 0.000 0.000 0.285 118 I C -2.546 173.307 176.117 -0.440 0.000 1.339 118 I CA -1.532 59.577 61.300 -0.318 0.000 1.002 118 I CB 1.003 38.909 38.000 -0.156 0.000 1.618 118 I HN 0.284 nan 8.210 nan 0.000 0.593 119 P HA 0.225 nan 4.420 nan 0.000 0.276 119 P C -0.204 176.995 177.300 -0.170 0.000 1.235 119 P CA -0.002 62.830 63.100 -0.448 0.000 0.772 119 P CB 1.540 32.942 31.700 -0.496 0.000 0.871 120 A N 4.336 127.085 122.820 -0.118 0.000 2.331 120 A HA 0.422 4.742 4.320 0.000 0.000 0.283 120 A C 0.002 177.492 177.584 -0.156 0.000 1.142 120 A CA -0.245 51.758 52.037 -0.057 0.000 0.812 120 A CB 0.323 19.314 19.000 -0.016 0.000 1.074 120 A HN 0.604 nan 8.150 nan 0.000 0.497 121 Q N 0.775 120.379 119.800 -0.326 0.000 2.345 121 Q HA 0.422 4.762 4.340 0.000 0.000 0.275 121 Q C -0.906 174.841 176.000 -0.422 0.000 1.063 121 Q CA -0.738 54.843 55.803 -0.370 0.000 0.819 121 Q CB 2.862 31.356 28.738 -0.406 0.000 1.356 121 Q HN 0.771 nan 8.270 nan 0.000 0.418 122 R N 2.017 122.400 120.500 -0.195 0.000 2.294 122 R HA 0.519 4.859 4.340 0.000 0.000 0.319 122 R C -1.563 174.732 176.300 -0.008 0.000 0.984 122 R CA -0.574 55.467 56.100 -0.098 0.000 0.861 122 R CB 0.720 30.996 30.300 -0.039 0.000 1.104 122 R HN 0.532 nan 8.270 nan 0.000 0.451 123 L N 2.888 124.172 121.223 0.101 0.000 2.381 123 L HA 0.407 4.748 4.340 0.000 0.000 0.274 123 L C -1.128 175.891 176.870 0.249 0.000 0.988 123 L CA -0.013 54.958 54.840 0.219 0.000 0.824 123 L CB 2.307 44.615 42.059 0.414 0.000 1.263 123 L HN 0.490 nan 8.230 nan 0.000 0.410 124 S N 5.331 121.141 115.700 0.182 0.000 2.457 124 S HA 0.731 5.201 4.470 0.000 0.000 0.289 124 S C -0.699 174.033 174.600 0.220 0.000 1.163 124 S CA -0.325 57.969 58.200 0.157 0.000 1.078 124 S CB 0.353 63.588 63.200 0.059 0.000 0.987 124 S HN 0.508 nan 8.310 nan 0.000 0.482 125 F N 0.239 120.195 119.950 0.010 0.000 2.650 125 F HA 0.698 5.226 4.527 0.000 0.000 0.320 125 F C -0.878 174.920 175.800 -0.004 0.000 1.091 125 F CA -1.657 56.339 58.000 -0.007 0.000 0.962 125 F CB 1.012 39.999 39.000 -0.022 0.000 1.363 125 F HN 0.269 nan 8.300 nan 0.000 0.482 126 M N 3.087 122.664 119.600 -0.038 0.000 2.194 126 M HA 0.380 4.860 4.480 0.000 0.000 0.347 126 M C -0.894 175.260 176.300 -0.243 0.000 1.439 126 M CA -0.105 55.121 55.300 -0.123 0.000 1.131 126 M CB 0.624 33.235 32.600 0.017 0.000 1.733 126 M HN 0.715 nan 8.290 nan 0.000 0.467 127 c N 3.810 122.218 118.600 -0.320 0.000 2.832 127 c HA 0.310 4.880 4.570 0.000 0.000 0.383 127 c C -1.208 172.804 174.090 -0.130 0.000 1.046 127 c CA -0.947 55.228 56.329 -0.257 0.000 1.242 127 c CB 1.274 43.445 42.510 -0.564 0.000 1.693 127 c HN 0.882 nan 8.230 nan 0.000 0.497 128 D N 6.877 127.246 120.400 -0.053 0.000 2.365 128 D HA 0.346 4.986 4.640 0.000 0.000 0.237 128 D C -1.174 175.105 176.300 -0.036 0.000 1.190 128 D CA -1.784 52.192 54.000 -0.039 0.000 0.867 128 D CB 1.386 42.170 40.800 -0.026 0.000 1.050 128 D HN 0.543 nan 8.370 nan 0.000 0.491 129 P HA 0.028 nan 4.420 nan 0.000 0.255 129 P C -0.073 177.166 177.300 -0.102 0.000 1.301 129 P CA -0.218 62.847 63.100 -0.059 0.000 0.817 129 P CB -0.130 31.567 31.700 -0.006 0.000 1.259 130 T N 0.819 115.330 114.554 -0.072 0.000 2.891 130 T HA 0.245 4.595 4.350 0.000 0.000 0.296 130 T C 1.543 176.184 174.700 -0.099 0.000 1.025 130 T CA 1.784 63.845 62.100 -0.065 0.000 1.149 130 T CB -0.192 68.648 68.868 -0.045 0.000 1.007 130 T HN 0.404 nan 8.240 nan 0.000 0.528 131 G N 2.039 110.790 108.800 -0.082 0.000 2.213 131 G HA2 -0.298 3.662 3.960 0.000 0.000 0.236 131 G HA3 -0.298 3.662 3.960 0.000 0.000 0.236 131 G C 1.137 175.968 174.900 -0.115 0.000 0.991 131 G CA 0.262 45.307 45.100 -0.093 0.000 0.629 131 G HN 0.717 nan 8.290 nan 0.000 0.517 132 V N 2.333 122.161 119.914 -0.143 0.000 2.568 132 V HA -0.064 4.056 4.120 0.000 0.000 0.253 132 V C 2.109 178.201 176.094 -0.003 0.000 1.072 132 V CA 2.920 65.141 62.300 -0.133 0.000 1.084 132 V CB -0.219 31.545 31.823 -0.098 0.000 0.676 132 V HN 0.700 nan 8.190 nan 0.000 0.469 133 D N -0.101 120.304 120.400 0.008 0.000 2.352 133 D HA 0.063 4.704 4.640 0.000 0.000 0.236 133 D C 0.571 176.873 176.300 0.002 0.000 1.148 133 D CA 0.667 54.681 54.000 0.023 0.000 0.844 133 D CB -0.037 40.780 40.800 0.029 0.000 0.933 133 D HN 0.602 nan 8.370 nan 0.000 0.507 134 S N -1.534 114.156 115.700 -0.016 0.000 2.671 134 S HA 0.281 4.751 4.470 0.000 0.000 0.299 134 S C 0.776 175.364 174.600 -0.021 0.000 1.116 134 S CA -0.816 57.373 58.200 -0.019 0.000 0.912 134 S CB 2.609 65.792 63.200 -0.028 0.000 1.130 134 S HN -0.024 nan 8.310 nan 0.000 0.501 135 E N 0.259 120.449 120.200 -0.016 0.000 2.204 135 E HA -0.135 4.215 4.350 0.000 0.000 0.194 135 E C 1.127 177.714 176.600 -0.022 0.000 0.989 135 E CA 1.204 57.596 56.400 -0.013 0.000 0.824 135 E CB 0.031 29.726 29.700 -0.009 0.000 0.756 135 E HN 0.734 nan 8.360 nan 0.000 0.477 136 E N -0.002 120.179 120.200 -0.032 0.000 2.299 136 E HA 0.069 4.420 4.350 0.000 0.000 0.193 136 E C 1.264 177.823 176.600 -0.069 0.000 0.998 136 E CA 0.733 57.108 56.400 -0.041 0.000 0.851 136 E CB -0.223 29.454 29.700 -0.039 0.000 0.795 136 E HN 0.244 nan 8.360 nan 0.000 0.492 137 G N 1.328 110.075 108.800 -0.089 0.000 2.750 137 G HA2 -0.066 3.894 3.960 0.000 0.000 0.228 137 G HA3 -0.066 3.894 3.960 0.000 0.000 0.228 137 G C -0.132 174.613 174.900 -0.258 0.000 1.367 137 G CA -0.102 44.898 45.100 -0.165 0.000 0.871 137 G HN 0.651 nan 8.290 nan 0.000 0.560 138 A N -1.156 121.355 122.820 -0.516 0.000 2.269 138 A HA 0.948 5.268 4.320 0.000 0.000 0.319 138 A C 0.369 177.674 177.584 -0.465 0.000 1.110 138 A CA 0.690 52.381 52.037 -0.577 0.000 0.847 138 A CB 1.409 19.870 19.000 -0.897 0.000 1.161 138 A HN 1.700 nan 8.150 nan 0.000 0.497 139 T N 0.021 114.456 114.554 -0.198 0.000 2.921 139 T HA 0.562 4.912 4.350 0.000 0.000 0.297 139 T C -1.039 173.733 174.700 0.120 0.000 1.013 139 T CA -0.215 61.887 62.100 0.004 0.000 0.990 139 T CB 0.878 69.746 68.868 -0.001 0.000 1.023 139 T HN 0.786 nan 8.240 nan 0.000 0.447 140 c N 1.970 120.723 118.600 0.254 0.000 3.241 140 c HA 0.996 5.566 4.570 0.000 0.000 0.312 140 c C -0.657 173.580 174.090 0.244 0.000 1.350 140 c CA -0.589 55.914 56.329 0.290 0.000 1.415 140 c CB 1.530 44.300 42.510 0.433 0.000 1.770 140 c HN 1.118 nan 8.230 nan 0.000 0.466 141 A N 0.685 123.654 122.820 0.248 0.000 2.515 141 A HA 0.887 5.207 4.320 0.000 0.000 0.298 141 A C -1.586 176.022 177.584 0.040 0.000 1.059 141 A CA -0.464 51.625 52.037 0.086 0.000 0.698 141 A CB 1.678 20.710 19.000 0.054 0.000 1.289 141 A HN 1.571 nan 8.150 nan 0.000 0.404 142 V N 2.710 122.504 119.914 -0.199 0.000 2.777 142 V HA 0.656 4.776 4.120 0.000 0.000 0.306 142 V C -1.068 174.832 176.094 -0.322 0.000 1.112 142 V CA -0.652 61.453 62.300 -0.325 0.000 0.917 142 V CB 1.967 33.312 31.823 -0.797 0.000 1.018 142 V HN 1.099 nan 8.190 nan 0.000 0.426 143 K N 5.305 125.562 120.400 -0.239 0.000 2.164 143 K HA 0.733 5.053 4.320 0.000 0.000 0.258 143 K C -1.582 174.895 176.600 -0.205 0.000 0.951 143 K CA -0.529 55.693 56.287 -0.110 0.000 0.844 143 K CB 1.963 34.441 32.500 -0.036 0.000 1.099 143 K HN 0.430 nan 8.250 nan 0.000 0.435 144 F N 0.364 120.352 119.950 0.063 0.000 2.532 144 F HA 0.669 5.196 4.527 0.000 0.000 0.321 144 F C 0.546 176.442 175.800 0.160 0.000 1.089 144 F CA -0.354 57.733 58.000 0.145 0.000 0.926 144 F CB 2.784 41.913 39.000 0.215 0.000 1.168 144 F HN 0.897 nan 8.300 nan 0.000 0.459 145 G N 0.224 109.233 108.800 0.349 0.000 2.506 145 G HA2 0.371 4.331 3.960 0.000 0.000 0.292 145 G HA3 0.371 4.331 3.960 0.000 0.000 0.292 145 G C -1.652 173.421 174.900 0.287 0.000 1.425 145 G CA -0.922 44.343 45.100 0.275 0.000 0.788 145 G HN 0.596 nan 8.290 nan 0.000 0.490 146 S N -0.244 115.624 115.700 0.281 0.000 2.537 146 S HA 0.084 4.554 4.470 0.000 0.000 0.286 146 S C 1.084 175.889 174.600 0.341 0.000 1.299 146 S CA -0.079 58.317 58.200 0.327 0.000 1.067 146 S CB 0.172 63.593 63.200 0.367 0.000 0.864 146 S HN 0.559 nan 8.310 nan 0.000 0.494 147 W N 4.538 125.913 121.300 0.124 0.000 2.381 147 W HA -0.058 4.602 4.660 0.001 0.000 0.301 147 W C 1.412 177.970 176.519 0.065 0.000 1.205 147 W CA 1.756 59.122 57.345 0.036 0.000 1.285 147 W CB -0.060 29.398 29.460 -0.004 0.000 1.133 147 W HN 0.734 nan 8.180 nan 0.000 0.521 148 V N -3.161 116.867 119.914 0.190 0.000 3.528 148 V HA 0.246 4.366 4.120 0.000 0.000 0.294 148 V C -0.817 175.188 176.094 -0.149 0.000 1.404 148 V CA -0.153 62.139 62.300 -0.013 0.000 1.065 148 V CB -0.933 30.785 31.823 -0.175 0.000 0.904 148 V HN -0.023 nan 8.190 nan 0.000 0.435 149 Y N 2.122 122.544 120.300 0.202 0.000 2.328 149 Y HA 0.718 5.268 4.550 0.000 0.000 0.337 149 Y C 0.968 176.619 175.900 -0.415 0.000 0.966 149 Y CA -0.369 57.718 58.100 -0.023 0.000 1.136 149 Y CB 1.763 40.255 38.460 0.053 0.000 1.170 149 Y HN 0.277 nan 8.280 nan 0.000 0.470 150 S N 0.751 116.125 115.700 -0.544 0.000 2.641 150 S HA 0.274 4.744 4.470 0.000 0.000 0.261 150 S C 1.575 176.021 174.600 -0.258 0.000 1.257 150 S CA -0.193 57.486 58.200 -0.869 0.000 0.983 150 S CB 0.898 63.798 63.200 -0.501 0.000 0.990 150 S HN 0.927 nan 8.310 nan 0.000 0.572 151 G N -0.448 108.241 108.800 -0.184 0.000 2.501 151 G HA2 -0.094 3.866 3.960 0.000 0.000 0.220 151 G HA3 -0.094 3.866 3.960 0.000 0.000 0.220 151 G C 0.730 175.523 174.900 -0.178 0.000 1.114 151 G CA 0.339 45.352 45.100 -0.146 0.000 0.757 151 G HN 0.645 nan 8.290 nan 0.000 0.559 152 F N 0.153 120.054 119.950 -0.082 0.000 2.661 152 F HA 0.211 4.738 4.527 0.000 0.000 0.298 152 F C 2.458 178.237 175.800 -0.035 0.000 1.137 152 F CA 0.966 58.939 58.000 -0.045 0.000 1.454 152 F CB 0.389 39.368 39.000 -0.035 0.000 1.103 152 F HN 0.214 nan 8.300 nan 0.000 0.577 153 E N -0.769 119.499 120.200 0.114 0.000 2.357 153 E HA 0.299 4.650 4.350 0.000 0.000 0.202 153 E C 0.139 176.718 176.600 -0.035 0.000 0.855 153 E CA 0.227 56.660 56.400 0.056 0.000 1.048 153 E CB 0.907 30.706 29.700 0.166 0.000 1.037 153 E HN 0.074 nan 8.360 nan 0.000 0.499 154 I N 1.770 122.340 120.570 0.000 0.000 2.447 154 I HA 0.265 4.435 4.170 0.000 0.000 0.287 154 I C -1.098 175.025 176.117 0.010 0.000 1.023 154 I CA -0.853 60.449 61.300 0.003 0.000 1.083 154 I CB 1.785 39.821 38.000 0.061 0.000 1.245 154 I HN -0.024 nan 8.210 nan 0.000 0.434 155 D N 6.506 126.909 120.400 0.006 0.000 2.217 155 D HA 0.618 5.258 4.640 0.000 0.000 0.248 155 D C -1.008 175.316 176.300 0.040 0.000 1.008 155 D CA -0.145 53.857 54.000 0.003 0.000 0.914 155 D CB 1.482 42.271 40.800 -0.020 0.000 1.182 155 D HN 0.284 nan 8.370 nan 0.000 0.451 156 L N 2.242 123.492 121.223 0.046 0.000 2.342 156 L HA 0.547 4.887 4.340 0.000 0.000 0.271 156 L C 0.044 176.944 176.870 0.050 0.000 1.008 156 L CA -0.913 53.967 54.840 0.067 0.000 0.818 156 L CB 1.779 43.894 42.059 0.093 0.000 1.296 156 L HN 0.364 nan 8.230 nan 0.000 0.427 157 K N 1.063 121.494 120.400 0.053 0.000 2.482 157 K HA 0.730 5.050 4.320 0.000 0.000 0.257 157 K C -1.239 175.385 176.600 0.039 0.000 0.969 157 K CA -0.410 55.900 56.287 0.038 0.000 0.842 157 K CB 2.646 35.163 32.500 0.029 0.000 1.359 157 K HN 0.702 nan 8.250 nan 0.000 0.441 158 T N -1.244 113.329 114.554 0.031 0.000 2.907 158 T HA 0.324 4.674 4.350 0.000 0.000 0.292 158 T C -0.064 174.646 174.700 0.016 0.000 1.043 158 T CA -0.754 61.362 62.100 0.026 0.000 1.003 158 T CB 1.523 70.413 68.868 0.037 0.000 1.084 158 T HN 0.511 nan 8.240 nan 0.000 0.483 159 D N 0.499 120.905 120.400 0.010 0.000 2.305 159 D HA 0.146 4.786 4.640 0.000 0.000 0.206 159 D C 0.769 177.074 176.300 0.009 0.000 0.974 159 D CA 0.878 54.882 54.000 0.007 0.000 0.871 159 D CB 0.603 41.404 40.800 0.002 0.000 0.947 159 D HN 0.685 nan 8.370 nan 0.000 0.516 160 T N -0.054 114.508 114.554 0.013 0.000 2.868 160 T HA 0.186 4.536 4.350 0.000 0.000 0.306 160 T C -0.947 173.766 174.700 0.021 0.000 1.224 160 T CA -0.715 61.393 62.100 0.014 0.000 1.012 160 T CB 1.928 70.804 68.868 0.013 0.000 1.221 160 T HN -0.159 nan 8.240 nan 0.000 0.499 161 D N 1.387 121.797 120.400 0.017 0.000 2.349 161 D HA 0.091 4.731 4.640 0.000 0.000 0.214 161 D C 0.045 176.353 176.300 0.014 0.000 1.063 161 D CA 0.044 54.054 54.000 0.018 0.000 0.847 161 D CB 0.302 41.110 40.800 0.013 0.000 0.933 161 D HN 0.302 nan 8.370 nan 0.000 0.513 162 Q N 1.053 120.860 119.800 0.013 0.000 2.303 162 Q HA 0.309 4.650 4.340 0.000 0.000 0.257 162 Q C -0.158 175.850 176.000 0.014 0.000 0.941 162 Q CA -0.729 55.079 55.803 0.008 0.000 0.931 162 Q CB 2.373 31.114 28.738 0.006 0.000 1.215 162 Q HN 0.007 nan 8.270 nan 0.000 0.437 163 V N 2.609 122.527 119.914 0.007 0.000 2.655 163 V HA -0.068 4.052 4.120 0.000 0.000 0.300 163 V C 0.580 176.679 176.094 0.008 0.000 1.044 163 V CA -0.062 62.246 62.300 0.013 0.000 1.095 163 V CB 0.703 32.516 31.823 -0.017 0.000 0.952 163 V HN 0.628 nan 8.190 nan 0.000 0.485 164 D N 4.175 124.581 120.400 0.011 0.000 2.346 164 D HA 0.144 4.784 4.640 0.000 0.000 0.260 164 D C 0.463 176.771 176.300 0.014 0.000 1.252 164 D CA 0.254 54.258 54.000 0.008 0.000 0.895 164 D CB 0.852 41.651 40.800 -0.001 0.000 1.097 164 D HN 0.465 nan 8.370 nan 0.000 0.489 165 L N 2.779 124.020 121.223 0.029 0.000 2.728 165 L HA 0.018 4.359 4.340 0.000 0.000 0.238 165 L C 2.066 178.995 176.870 0.099 0.000 1.143 165 L CA -0.061 54.816 54.840 0.062 0.000 0.937 165 L CB 0.104 42.168 42.059 0.009 0.000 1.225 165 L HN 0.328 nan 8.230 nan 0.000 0.507 166 S N -2.135 113.609 115.700 0.073 0.000 2.474 166 S HA -0.076 4.394 4.470 0.000 0.000 0.235 166 S C 1.615 176.275 174.600 0.101 0.000 0.997 166 S CA 0.844 59.092 58.200 0.079 0.000 0.949 166 S CB -0.018 63.220 63.200 0.063 0.000 0.766 166 S HN 0.247 nan 8.310 nan 0.000 0.517 167 S N 0.080 115.845 115.700 0.108 0.000 2.568 167 S HA 0.341 4.811 4.470 0.000 0.000 0.232 167 S C -0.276 174.406 174.600 0.137 0.000 0.975 167 S CA -0.745 57.525 58.200 0.116 0.000 0.949 167 S CB -0.215 63.051 63.200 0.110 0.000 0.829 167 S HN 0.644 nan 8.310 nan 0.000 0.479 168 Y N 2.512 122.850 120.300 0.063 0.000 2.526 168 Y HA 0.165 4.715 4.550 0.000 0.000 0.330 168 Y C 0.013 175.999 175.900 0.143 0.000 1.156 168 Y CA -0.797 57.357 58.100 0.090 0.000 1.419 168 Y CB 0.129 38.627 38.460 0.063 0.000 1.250 168 Y HN 0.262 nan 8.280 nan 0.000 0.540 169 Y N 6.197 126.149 120.300 -0.580 0.000 2.745 169 Y HA 0.178 4.728 4.550 0.000 0.000 0.335 169 Y C 0.912 176.723 175.900 -0.149 0.000 1.212 169 Y CA -0.344 57.559 58.100 -0.328 0.000 1.535 169 Y CB 0.503 38.746 38.460 -0.361 0.000 1.220 169 Y HN 0.780 nan 8.280 nan 0.000 0.531 170 A N 3.620 126.268 122.820 -0.286 0.000 2.119 170 A HA -0.033 4.287 4.320 0.000 0.000 0.217 170 A C 1.504 178.833 177.584 -0.425 0.000 1.153 170 A CA 1.388 53.291 52.037 -0.225 0.000 0.692 170 A CB -0.217 18.723 19.000 -0.100 0.000 0.799 170 A HN 0.603 nan 8.150 nan 0.000 0.458 171 S N -0.264 114.815 115.700 -1.036 0.000 2.624 171 S HA 0.247 4.718 4.470 0.000 0.000 0.246 171 S C 0.358 174.525 174.600 -0.723 0.000 1.072 171 S CA -0.180 57.555 58.200 -0.775 0.000 1.045 171 S CB 0.045 62.913 63.200 -0.554 0.000 0.851 171 S HN 0.468 nan 8.310 nan 0.000 0.480 172 S N 1.597 116.978 115.700 -0.531 0.000 2.584 172 S HA 0.162 4.632 4.470 0.000 0.000 0.270 172 S C 1.403 175.980 174.600 -0.038 0.000 1.346 172 S CA -0.263 57.919 58.200 -0.030 0.000 1.018 172 S CB 0.437 63.701 63.200 0.107 0.000 0.899 172 S HN 0.209 nan 8.310 nan 0.000 0.542 173 K N 1.741 122.091 120.400 -0.082 0.000 2.211 173 K HA -0.016 4.304 4.320 0.000 0.000 0.203 173 K C -0.330 175.986 176.600 -0.474 0.000 1.050 173 K CA 1.188 57.262 56.287 -0.355 0.000 0.945 173 K CB -0.263 31.877 32.500 -0.600 0.000 0.732 173 K HN 0.659 nan 8.250 nan 0.000 0.451 174 Y N 0.799 121.217 120.300 0.198 0.000 2.350 174 Y HA 0.232 4.782 4.550 0.000 0.000 0.338 174 Y C 0.226 176.296 175.900 0.284 0.000 0.961 174 Y CA -1.123 57.131 58.100 0.257 0.000 1.100 174 Y CB 1.526 40.172 38.460 0.311 0.000 1.179 174 Y HN -0.063 nan 8.280 nan 0.000 0.454 175 E N 3.882 124.282 120.200 0.333 0.000 2.249 175 E HA 0.330 4.681 4.350 0.000 0.000 0.280 175 E C -0.985 175.683 176.600 0.113 0.000 1.016 175 E CA -0.664 55.850 56.400 0.191 0.000 0.830 175 E CB 0.804 30.576 29.700 0.120 0.000 1.081 175 E HN 0.497 nan 8.360 nan 0.000 0.395 176 I N 6.548 127.056 120.570 -0.102 0.000 2.312 176 I HA 0.027 4.197 4.170 0.000 0.000 0.291 176 I C 1.121 177.205 176.117 -0.055 0.000 1.031 176 I CA -0.017 61.192 61.300 -0.151 0.000 1.293 176 I CB 0.848 38.572 38.000 -0.459 0.000 1.403 176 I HN 0.823 nan 8.210 nan 0.000 0.484 177 L N 4.531 125.761 121.223 0.011 0.000 2.127 177 L HA 0.012 4.352 4.340 0.000 0.000 0.203 177 L C 0.699 177.564 176.870 -0.008 0.000 1.080 177 L CA 0.764 55.607 54.840 0.005 0.000 0.768 177 L CB -0.236 41.832 42.059 0.015 0.000 0.924 177 L HN 0.779 nan 8.230 nan 0.000 0.444 178 S N -1.491 114.207 115.700 -0.004 0.000 2.567 178 S HA 0.760 5.230 4.470 0.000 0.000 0.270 178 S C -1.044 173.547 174.600 -0.015 0.000 1.152 178 S CA -0.514 57.678 58.200 -0.014 0.000 0.835 178 S CB 2.350 65.548 63.200 -0.004 0.000 1.115 178 S HN 0.109 nan 8.310 nan 0.000 0.459 179 A N 1.404 124.207 122.820 -0.029 0.000 2.442 179 A HA 0.834 5.155 4.320 0.000 0.000 0.284 179 A C -0.257 177.307 177.584 -0.033 0.000 1.058 179 A CA -0.268 51.745 52.037 -0.039 0.000 0.738 179 A CB 0.992 19.953 19.000 -0.066 0.000 1.242 179 A HN 1.723 nan 8.150 nan 0.000 0.421 180 T N -0.143 114.391 114.554 -0.034 0.000 2.924 180 T HA 0.775 5.125 4.350 0.000 0.000 0.291 180 T C -0.750 173.929 174.700 -0.036 0.000 1.045 180 T CA -0.686 61.400 62.100 -0.023 0.000 1.015 180 T CB 1.651 70.513 68.868 -0.011 0.000 1.103 180 T HN 0.904 nan 8.240 nan 0.000 0.496 181 Q N 0.641 120.436 119.800 -0.008 0.000 2.290 181 Q HA 0.619 4.959 4.340 0.000 0.000 0.269 181 Q C -1.485 174.533 176.000 0.030 0.000 1.016 181 Q CA -0.903 54.905 55.803 0.008 0.000 0.754 181 Q CB 1.790 30.571 28.738 0.072 0.000 1.247 181 Q HN 0.622 nan 8.270 nan 0.000 0.451 182 T N 1.874 116.445 114.554 0.028 0.000 2.879 182 T HA 0.375 4.725 4.350 0.000 0.000 0.290 182 T C -0.726 173.998 174.700 0.040 0.000 0.993 182 T CA -0.740 61.377 62.100 0.028 0.000 0.975 182 T CB 1.605 70.481 68.868 0.013 0.000 0.981 182 T HN 0.543 nan 8.240 nan 0.000 0.439 183 R N 2.650 123.175 120.500 0.040 0.000 2.442 183 R HA 0.282 4.622 4.340 0.000 0.000 0.291 183 R C -0.452 175.865 176.300 0.028 0.000 1.069 183 R CA 0.171 56.297 56.100 0.044 0.000 1.022 183 R CB 0.440 30.762 30.300 0.036 0.000 0.976 183 R HN 0.649 nan 8.270 nan 0.000 0.443 184 Q N 2.155 121.975 119.800 0.034 0.000 2.456 184 Q HA 0.477 4.817 4.340 0.000 0.000 0.283 184 Q C -1.510 174.502 176.000 0.020 0.000 1.084 184 Q CA -1.158 54.655 55.803 0.017 0.000 0.801 184 Q CB 3.034 31.778 28.738 0.009 0.000 1.434 184 Q HN 0.353 nan 8.270 nan 0.000 0.419 185 V N 1.716 121.626 119.914 -0.006 0.000 2.443 185 V HA 0.422 4.542 4.120 0.000 0.000 0.293 185 V C -0.780 175.277 176.094 -0.061 0.000 1.021 185 V CA -0.612 61.675 62.300 -0.022 0.000 0.848 185 V CB 1.514 33.306 31.823 -0.052 0.000 0.998 185 V HN 0.697 nan 8.190 nan 0.000 0.424 186 Q N 2.733 122.501 119.800 -0.054 0.000 2.456 186 Q HA 0.581 4.921 4.340 0.000 0.000 0.284 186 Q C -1.344 174.507 176.000 -0.249 0.000 1.061 186 Q CA -0.999 54.697 55.803 -0.179 0.000 0.799 186 Q CB 2.915 31.498 28.738 -0.258 0.000 1.445 186 Q HN 0.690 nan 8.270 nan 0.000 0.411 187 H N 0.260 119.195 119.070 -0.224 0.000 2.482 187 H HA 0.403 4.959 4.556 0.000 0.000 0.344 187 H C -1.077 173.937 175.328 -0.523 0.000 1.151 187 H CA 0.144 56.102 56.048 -0.151 0.000 1.300 187 H CB 0.827 30.544 29.762 -0.074 0.000 1.494 187 H HN 0.486 nan 8.280 nan 0.000 0.542 188 Y N -0.633 119.723 120.300 0.094 0.000 2.477 188 Y HA 0.067 4.617 4.550 0.000 0.000 0.347 188 Y C 1.602 177.494 175.900 -0.012 0.000 0.981 188 Y CA -0.686 57.388 58.100 -0.044 0.000 1.033 188 Y CB 1.843 40.156 38.460 -0.246 0.000 1.245 188 Y HN 0.561 nan 8.280 nan 0.000 0.455 189 S N 0.223 115.975 115.700 0.088 0.000 2.380 189 S HA -0.299 4.171 4.470 0.000 0.000 0.229 189 S C 2.067 176.694 174.600 0.045 0.000 1.043 189 S CA 2.015 60.242 58.200 0.046 0.000 1.038 189 S CB -0.669 62.551 63.200 0.033 0.000 0.872 189 S HN 0.950 nan 8.310 nan 0.000 0.456 190 C N 0.519 119.842 119.300 0.038 0.000 2.411 190 C HA 0.100 4.560 4.460 0.000 0.000 0.279 190 C C 1.197 176.218 174.990 0.053 0.000 1.288 190 C CA -1.200 57.829 59.018 0.020 0.000 1.764 190 C CB -1.764 25.955 27.740 -0.035 0.000 1.974 190 C HN 0.538 nan 8.230 nan 0.000 0.498 191 C N 0.080 119.442 119.300 0.104 0.000 2.698 191 C HA 0.515 4.976 4.460 0.000 0.000 0.309 191 C C -1.344 173.759 174.990 0.189 0.000 1.186 191 C CA -0.576 58.536 59.018 0.158 0.000 1.474 191 C CB 1.480 29.382 27.740 0.269 0.000 2.020 191 C HN 0.229 nan 8.230 nan 0.000 0.474 192 P HA -0.043 nan 4.420 nan 0.000 0.219 192 P C 0.169 177.633 177.300 0.273 0.000 1.150 192 P CA 1.307 64.492 63.100 0.141 0.000 0.814 192 P CB 0.098 31.837 31.700 0.064 0.000 0.787 193 E N 1.124 121.482 120.200 0.264 0.000 2.249 193 E HA 0.273 4.623 4.350 0.000 0.000 0.280 193 E C -2.600 174.201 176.600 0.335 0.000 1.016 193 E CA -2.989 53.595 56.400 0.307 0.000 0.830 193 E CB 0.094 29.912 29.700 0.197 0.000 1.081 193 E HN 0.129 nan 8.360 nan 0.000 0.395 194 P HA 0.159 nan 4.420 nan 0.000 0.274 194 P C -1.022 176.374 177.300 0.160 0.000 1.231 194 P CA -0.133 62.988 63.100 0.036 0.000 0.790 194 P CB 0.340 31.857 31.700 -0.305 0.000 0.951 195 Y N 0.346 120.708 120.300 0.103 0.000 2.446 195 Y HA 0.360 4.911 4.550 0.000 0.000 0.338 195 Y C 0.783 176.727 175.900 0.073 0.000 1.055 195 Y CA -1.226 56.923 58.100 0.082 0.000 1.101 195 Y CB 1.390 39.837 38.460 -0.022 0.000 1.221 195 Y HN 0.101 nan 8.280 nan 0.000 0.460 196 I N 2.417 123.084 120.570 0.162 0.000 2.440 196 I HA 0.228 4.398 4.170 0.000 0.000 0.294 196 I C -0.484 175.724 176.117 0.151 0.000 0.995 196 I CA -0.698 60.671 61.300 0.115 0.000 1.306 196 I CB 0.886 38.922 38.000 0.061 0.000 1.407 196 I HN 0.691 nan 8.210 nan 0.000 0.501 197 D N 3.877 124.355 120.400 0.130 0.000 2.581 197 D HA 0.579 5.219 4.640 0.000 0.000 0.232 197 D C -1.260 175.123 176.300 0.138 0.000 1.143 197 D CA -0.637 53.451 54.000 0.147 0.000 0.881 197 D CB 2.031 42.904 40.800 0.122 0.000 1.500 197 D HN 0.130 nan 8.370 nan 0.000 0.458 198 V N 1.418 121.450 119.914 0.195 0.000 2.357 198 V HA 0.409 4.529 4.120 0.000 0.000 0.284 198 V C -0.460 175.741 176.094 0.178 0.000 1.018 198 V CA -0.852 61.559 62.300 0.184 0.000 0.841 198 V CB 0.865 32.831 31.823 0.238 0.000 0.991 198 V HN 0.613 nan 8.190 nan 0.000 0.437 199 N N 4.027 122.776 118.700 0.082 0.000 2.414 199 N HA 0.371 5.112 4.740 0.000 0.000 0.256 199 N C -0.895 174.598 175.510 -0.030 0.000 1.029 199 N CA -0.404 52.662 53.050 0.026 0.000 0.948 199 N CB 1.297 39.787 38.487 0.005 0.000 1.102 199 N HN 0.593 nan 8.380 nan 0.000 0.496 200 L N 5.380 126.547 121.223 -0.094 0.000 2.255 200 L HA 0.472 4.812 4.340 0.000 0.000 0.289 200 L C -1.245 175.541 176.870 -0.139 0.000 1.046 200 L CA -0.472 54.248 54.840 -0.201 0.000 0.816 200 L CB 0.759 42.572 42.059 -0.411 0.000 1.197 200 L HN 0.277 nan 8.230 nan 0.000 0.427 201 V N 6.368 126.235 119.914 -0.079 0.000 2.334 201 V HA 0.447 4.567 4.120 0.000 0.000 0.281 201 V C -0.264 175.830 176.094 0.000 0.000 1.016 201 V CA -0.628 61.660 62.300 -0.019 0.000 0.832 201 V CB 1.597 33.420 31.823 0.000 0.000 0.999 201 V HN 0.491 nan 8.190 nan 0.000 0.439 202 V N 5.502 125.448 119.914 0.054 0.000 2.417 202 V HA 0.472 4.592 4.120 0.000 0.000 0.291 202 V C 0.065 176.313 176.094 0.255 0.000 1.024 202 V CA -0.932 61.430 62.300 0.104 0.000 0.861 202 V CB 1.631 33.483 31.823 0.050 0.000 0.985 202 V HN 0.751 nan 8.190 nan 0.000 0.436 203 K N 5.194 125.711 120.400 0.195 0.000 2.206 203 K HA 0.780 5.100 4.320 0.000 0.000 0.264 203 K C -1.041 175.713 176.600 0.256 0.000 0.967 203 K CA -0.337 56.053 56.287 0.170 0.000 0.844 203 K CB 1.879 34.409 32.500 0.050 0.000 1.099 203 K HN 0.688 nan 8.250 nan 0.000 0.441 204 F N -0.249 119.697 119.950 -0.008 0.000 2.693 204 F HA 0.584 5.112 4.527 0.000 0.000 0.309 204 F C -1.162 174.667 175.800 0.048 0.000 1.129 204 F CA -1.332 56.676 58.000 0.013 0.000 0.948 204 F CB 1.260 40.269 39.000 0.015 0.000 1.315 204 F HN 0.491 nan 8.300 nan 0.000 0.447 205 R N 0.263 120.870 120.500 0.179 0.000 2.781 205 R HA 0.515 4.855 4.340 0.000 0.000 0.269 205 R C -1.619 174.875 176.300 0.323 0.000 1.025 205 R CA -1.082 55.096 56.100 0.130 0.000 0.914 205 R CB 1.726 32.050 30.300 0.041 0.000 1.236 205 R HN 0.768 nan 8.270 nan 0.000 0.465 206 E N 1.506 121.861 120.200 0.259 0.000 2.417 206 E HA -0.004 4.346 4.350 0.000 0.000 0.261 206 E C -0.464 176.183 176.600 0.079 0.000 1.000 206 E CA -0.224 56.279 56.400 0.172 0.000 0.919 206 E CB 0.649 30.410 29.700 0.101 0.000 0.955 206 E HN 0.217 nan 8.360 nan 0.000 0.455 207 R N 4.098 124.616 120.500 0.029 0.000 2.561 207 R HA -0.078 4.262 4.340 0.000 0.000 0.347 207 R C -0.109 176.190 176.300 -0.002 0.000 0.916 207 R CA 0.546 56.656 56.100 0.016 0.000 1.063 207 R CB -0.122 30.167 30.300 -0.019 0.000 0.916 207 R HN 0.409 nan 8.270 nan 0.000 0.410 208 R N 0.000 120.506 120.500 0.011 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.103 56.100 0.005 0.000 0.921 208 R CB 0.000 30.306 30.300 0.010 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535