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 2gsq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKYTLHYFPL MGRAELCRFV LAAHGEEFTD RVVEMADWPN LKATMYSNAM DATA SEQUENCE PVLDIDGTKM SQSMCIARHL AREFGLDGKT SLEKYRVDEI TETLQDIFND DATA SEQUENCE VVKIKFAPEA AKEAVQQNYE KSCKRLAPFL EGLLVSNGGG DGFFVGNSMT DATA SEQUENCE LADLHCYVAL EVPLKHTPEL LKDCPKIVAL RKRVAECPKI AAYLKKRPVR DATA SEQUENCE DF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.061 177.300 -0.399 0.000 1.155 1 P CA 0.000 62.960 63.100 -0.233 0.000 0.800 1 P CB 0.000 31.529 31.700 -0.285 0.000 0.726 2 K N 0.586 120.789 120.400 -0.328 0.000 2.172 2 K HA 0.568 4.888 4.320 -0.001 0.000 0.276 2 K C -1.469 174.912 176.600 -0.365 0.000 1.013 2 K CA -0.272 55.883 56.287 -0.221 0.000 0.913 2 K CB 0.149 32.607 32.500 -0.070 0.000 1.055 2 K HN 0.342 nan 8.250 nan 0.000 0.461 3 Y N 1.677 122.053 120.300 0.127 0.000 2.328 3 Y HA 0.376 4.925 4.550 -0.001 0.000 0.337 3 Y C -0.189 175.805 175.900 0.156 0.000 0.966 3 Y CA -0.535 57.648 58.100 0.137 0.000 1.136 3 Y CB 2.002 40.568 38.460 0.176 0.000 1.170 3 Y HN 0.455 nan 8.280 nan 0.000 0.470 4 T N 5.141 119.845 114.554 0.250 0.000 2.848 4 T HA 0.458 4.807 4.350 -0.001 0.000 0.285 4 T C -1.087 173.723 174.700 0.182 0.000 0.995 4 T CA -0.687 61.528 62.100 0.191 0.000 0.970 4 T CB 1.141 70.102 68.868 0.154 0.000 0.976 4 T HN 0.420 nan 8.240 nan 0.000 0.441 5 L N 3.952 125.243 121.223 0.114 0.000 2.319 5 L HA 0.486 4.825 4.340 -0.001 0.000 0.281 5 L C -1.048 175.818 176.870 -0.007 0.000 1.005 5 L CA -0.710 54.192 54.840 0.104 0.000 0.828 5 L CB 0.904 43.028 42.059 0.107 0.000 1.227 5 L HN 0.800 nan 8.230 nan 0.000 0.415 6 H N 4.370 123.513 119.070 0.121 0.000 2.519 6 H HA 0.550 5.106 4.556 -0.001 0.000 0.316 6 H C -1.323 174.081 175.328 0.127 0.000 1.065 6 H CA 0.064 56.174 56.048 0.102 0.000 1.264 6 H CB 1.308 31.124 29.762 0.091 0.000 1.413 6 H HN 0.442 nan 8.280 nan 0.000 0.465 7 Y N 2.071 122.341 120.300 -0.051 0.000 2.677 7 Y HA 0.234 4.783 4.550 -0.001 0.000 0.334 7 Y C -1.442 174.343 175.900 -0.191 0.000 1.196 7 Y CA -1.863 56.145 58.100 -0.153 0.000 1.059 7 Y CB 0.652 39.115 38.460 0.005 0.000 1.315 7 Y HN 0.464 nan 8.280 nan 0.000 0.455 8 F N 3.692 123.220 119.950 -0.703 0.000 2.472 8 F HA 0.307 4.834 4.527 0.000 0.000 0.312 8 F C -1.680 173.954 175.800 -0.276 0.000 1.256 8 F CA -1.503 56.193 58.000 -0.507 0.000 1.275 8 F CB -0.116 38.492 39.000 -0.653 0.000 1.228 8 F HN 0.199 nan 8.300 nan 0.000 0.567 9 P HA 0.287 nan 4.420 nan 0.000 0.238 9 P C -0.979 176.360 177.300 0.065 0.000 1.794 9 P CA 0.549 63.691 63.100 0.069 0.000 1.088 9 P CB -0.060 31.672 31.700 0.052 0.000 1.923 10 L N 0.606 121.913 121.223 0.140 0.000 2.720 10 L HA 0.411 4.750 4.340 -0.001 0.000 0.261 10 L C 1.682 178.754 176.870 0.336 0.000 1.046 10 L CA -0.962 53.990 54.840 0.186 0.000 0.886 10 L CB 1.213 43.403 42.059 0.219 0.000 1.493 10 L HN -0.059 nan 8.230 nan 0.000 0.407 11 M N 0.162 119.936 119.600 0.291 0.000 2.074 11 M HA 0.075 4.554 4.480 -0.001 0.000 0.258 11 M C 1.672 178.178 176.300 0.342 0.000 1.083 11 M CA 1.838 57.311 55.300 0.289 0.000 1.128 11 M CB -0.571 32.172 32.600 0.237 0.000 1.301 11 M HN 0.953 nan 8.290 nan 0.000 0.417 12 G N 1.060 110.100 108.800 0.400 0.000 2.660 12 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.338 12 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.338 12 G C 0.701 175.707 174.900 0.176 0.000 1.336 12 G CA 0.952 46.324 45.100 0.453 0.000 0.990 12 G HN 0.529 nan 8.290 nan 0.000 0.537 13 R N 1.049 121.626 120.500 0.128 0.000 2.313 13 R HA 0.311 4.650 4.340 -0.001 0.000 0.199 13 R C 2.442 178.535 176.300 -0.345 0.000 0.958 13 R CA 0.880 56.909 56.100 -0.119 0.000 1.047 13 R CB -0.124 30.179 30.300 0.004 0.000 0.955 13 R HN 0.505 nan 8.270 nan 0.000 0.481 14 A N 0.385 122.927 122.820 -0.463 0.000 2.169 14 A HA -0.006 4.313 4.320 -0.001 0.000 0.210 14 A C 1.778 179.273 177.584 -0.149 0.000 1.168 14 A CA 0.155 51.947 52.037 -0.409 0.000 0.813 14 A CB 0.209 18.898 19.000 -0.519 0.000 0.861 14 A HN 0.049 nan 8.150 nan 0.000 0.481 15 E N 0.127 120.295 120.200 -0.055 0.000 2.085 15 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 15 E C 1.746 178.358 176.600 0.020 0.000 0.994 15 E CA 1.278 57.715 56.400 0.061 0.000 0.801 15 E CB -0.353 29.408 29.700 0.101 0.000 0.743 15 E HN 0.471 nan 8.360 nan 0.000 0.453 16 L N -0.235 120.926 121.223 -0.104 0.000 2.046 16 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 16 L C 2.167 178.974 176.870 -0.104 0.000 1.077 16 L CA 1.781 56.547 54.840 -0.123 0.000 0.747 16 L CB -0.668 41.255 42.059 -0.225 0.000 0.896 16 L HN 0.271 nan 8.230 nan 0.000 0.432 17 C N -0.589 118.614 119.300 -0.161 0.000 2.429 17 C HA -0.115 4.344 4.460 -0.001 0.000 0.277 17 C C 2.693 177.505 174.990 -0.297 0.000 1.262 17 C CA 0.643 59.532 59.018 -0.216 0.000 1.733 17 C CB -1.233 26.370 27.740 -0.228 0.000 2.010 17 C HN 0.506 nan 8.230 nan 0.000 0.483 18 R N -0.013 120.327 120.500 -0.266 0.000 2.113 18 R HA -0.187 4.153 4.340 -0.001 0.000 0.244 18 R C 2.009 178.065 176.300 -0.405 0.000 1.142 18 R CA 1.908 57.780 56.100 -0.380 0.000 0.953 18 R CB -0.580 29.718 30.300 -0.004 0.000 0.860 18 R HN 0.465 nan 8.270 nan 0.000 0.438 19 F N 0.044 119.752 119.950 -0.402 0.000 2.186 19 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 19 F C 2.351 178.016 175.800 -0.225 0.000 1.090 19 F CA 0.974 58.774 58.000 -0.333 0.000 1.307 19 F CB -0.413 38.513 39.000 -0.124 0.000 1.019 19 F HN -0.206 nan 8.300 nan 0.000 0.489 20 V N -0.113 119.810 119.914 0.015 0.000 2.358 20 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 20 V C 2.433 178.542 176.094 0.026 0.000 1.047 20 V CA 1.419 63.738 62.300 0.032 0.000 1.035 20 V CB -0.643 31.168 31.823 -0.021 0.000 0.658 20 V HN 0.278 nan 8.190 nan 0.000 0.452 21 L N -0.180 120.970 121.223 -0.122 0.000 2.005 21 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 21 L C 2.791 179.585 176.870 -0.126 0.000 1.072 21 L CA 1.678 56.402 54.840 -0.194 0.000 0.744 21 L CB -0.847 40.855 42.059 -0.595 0.000 0.895 21 L HN 0.376 nan 8.230 nan 0.000 0.433 22 A N 0.227 122.946 122.820 -0.168 0.000 1.859 22 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 22 A C 2.484 179.977 177.584 -0.151 0.000 1.198 22 A CA 2.109 54.042 52.037 -0.174 0.000 0.629 22 A CB -1.004 17.698 19.000 -0.497 0.000 0.830 22 A HN 0.438 nan 8.150 nan 0.000 0.446 23 A N -1.889 120.843 122.820 -0.147 0.000 2.032 23 A HA -0.253 4.066 4.320 -0.001 0.000 0.221 23 A C 1.996 179.532 177.584 -0.080 0.000 1.165 23 A CA 1.839 53.827 52.037 -0.083 0.000 0.645 23 A CB -0.842 18.153 19.000 -0.007 0.000 0.807 23 A HN 0.787 nan 8.150 nan 0.000 0.453 24 H N -0.884 118.027 119.070 -0.265 0.000 2.529 24 H HA 0.262 4.817 4.556 -0.001 0.000 0.277 24 H C 1.153 176.277 175.328 -0.340 0.000 1.004 24 H CA 0.601 56.398 56.048 -0.420 0.000 1.167 24 H CB -0.339 28.834 29.762 -0.982 0.000 1.445 24 H HN 0.554 nan 8.280 nan 0.000 0.554 25 G N 2.314 110.960 108.800 -0.257 0.000 2.333 25 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.296 25 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.296 25 G C -0.560 174.232 174.900 -0.181 0.000 1.059 25 G CA 0.258 45.234 45.100 -0.206 0.000 1.050 25 G HN 0.451 nan 8.290 nan 0.000 0.508 26 E N -0.078 120.057 120.200 -0.108 0.000 2.171 26 E HA 0.357 4.706 4.350 -0.001 0.000 0.271 26 E C 0.220 176.917 176.600 0.163 0.000 0.916 26 E CA -0.717 55.687 56.400 0.006 0.000 0.774 26 E CB 1.950 31.614 29.700 -0.060 0.000 1.128 26 E HN 0.626 nan 8.360 nan 0.000 0.403 27 E N 2.912 123.212 120.200 0.167 0.000 2.331 27 E HA 0.389 4.739 4.350 -0.001 0.000 0.272 27 E C -1.114 175.669 176.600 0.305 0.000 1.036 27 E CA -0.401 56.068 56.400 0.116 0.000 0.864 27 E CB 0.471 30.213 29.700 0.070 0.000 1.035 27 E HN 0.359 nan 8.360 nan 0.000 0.408 28 F N -0.375 119.633 119.950 0.097 0.000 2.678 28 F HA 0.404 4.930 4.527 -0.001 0.000 0.308 28 F C -1.300 174.552 175.800 0.087 0.000 1.118 28 F CA -1.046 57.038 58.000 0.141 0.000 0.959 28 F CB 1.130 40.208 39.000 0.131 0.000 1.305 28 F HN 0.119 nan 8.300 nan 0.000 0.443 29 T N 1.569 116.273 114.554 0.249 0.000 2.806 29 T HA 0.240 4.589 4.350 -0.001 0.000 0.290 29 T C -1.162 173.657 174.700 0.198 0.000 0.966 29 T CA -0.320 61.840 62.100 0.101 0.000 1.060 29 T CB 0.926 69.831 68.868 0.061 0.000 0.927 29 T HN 0.580 nan 8.240 nan 0.000 0.485 30 D N 2.938 123.402 120.400 0.106 0.000 2.473 30 D HA 0.136 4.775 4.640 -0.001 0.000 0.226 30 D C -0.155 176.164 176.300 0.032 0.000 1.089 30 D CA -0.543 53.548 54.000 0.153 0.000 0.883 30 D CB 0.582 41.494 40.800 0.187 0.000 1.029 30 D HN 0.174 nan 8.370 nan 0.000 0.517 31 R N 2.541 122.996 120.500 -0.075 0.000 2.248 31 R HA 0.224 4.564 4.340 -0.001 0.000 0.337 31 R C -0.196 176.081 176.300 -0.037 0.000 1.106 31 R CA -0.530 55.495 56.100 -0.126 0.000 0.959 31 R CB 1.076 31.165 30.300 -0.352 0.000 1.075 31 R HN 0.201 nan 8.270 nan 0.000 0.480 32 V N 4.095 124.021 119.914 0.021 0.000 2.637 32 V HA 0.081 4.200 4.120 -0.001 0.000 0.296 32 V C 0.338 176.455 176.094 0.039 0.000 1.046 32 V CA -0.130 62.196 62.300 0.042 0.000 1.066 32 V CB 1.695 33.552 31.823 0.056 0.000 0.968 32 V HN 0.346 nan 8.190 nan 0.000 0.483 33 V N 5.506 125.423 119.914 0.005 0.000 2.409 33 V HA 0.417 4.537 4.120 -0.001 0.000 0.291 33 V C 0.003 176.142 176.094 0.076 0.000 1.020 33 V CA -0.841 61.469 62.300 0.017 0.000 0.848 33 V CB 1.633 33.398 31.823 -0.097 0.000 0.990 33 V HN 0.824 nan 8.190 nan 0.000 0.430 34 E N 3.320 123.601 120.200 0.136 0.000 2.319 34 E HA 0.216 4.566 4.350 -0.001 0.000 0.268 34 E C 0.696 177.446 176.600 0.251 0.000 1.050 34 E CA -0.671 55.828 56.400 0.166 0.000 0.878 34 E CB 1.516 31.287 29.700 0.118 0.000 1.066 34 E HN 0.626 nan 8.360 nan 0.000 0.406 35 M N 2.168 121.911 119.600 0.239 0.000 2.279 35 M HA -0.135 4.344 4.480 -0.001 0.000 0.264 35 M C 1.654 178.101 176.300 0.244 0.000 1.062 35 M CA 1.704 57.158 55.300 0.257 0.000 1.099 35 M CB -0.346 32.301 32.600 0.079 0.000 1.394 35 M HN 0.644 nan 8.290 nan 0.000 0.426 36 A N -0.529 122.394 122.820 0.171 0.000 1.969 36 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 36 A C 1.718 179.394 177.584 0.154 0.000 1.169 36 A CA 1.868 53.986 52.037 0.136 0.000 0.635 36 A CB -0.680 18.376 19.000 0.093 0.000 0.810 36 A HN 0.540 nan 8.150 nan 0.000 0.445 37 D N -1.678 118.835 120.400 0.187 0.000 2.271 37 D HA -0.100 4.540 4.640 -0.001 0.000 0.206 37 D C 1.576 178.027 176.300 0.252 0.000 0.967 37 D CA 0.069 54.179 54.000 0.183 0.000 0.867 37 D CB -0.509 40.388 40.800 0.162 0.000 0.960 37 D HN 0.716 nan 8.370 nan 0.000 0.509 38 W N 2.029 123.392 121.300 0.105 0.000 2.277 38 W HA -0.212 4.447 4.660 -0.002 0.000 0.327 38 W C -1.131 175.435 176.519 0.078 0.000 1.284 38 W CA 1.280 58.694 57.345 0.114 0.000 1.277 38 W CB -1.061 28.544 29.460 0.242 0.000 1.141 38 W HN 0.073 nan 8.180 nan 0.000 0.482 39 P HA -0.187 nan 4.420 nan 0.000 0.217 39 P C 0.860 178.067 177.300 -0.155 0.000 1.148 39 P CA 2.005 65.024 63.100 -0.135 0.000 0.828 39 P CB -0.305 31.382 31.700 -0.021 0.000 0.783 40 N N -1.621 117.032 118.700 -0.080 0.000 2.373 40 N HA 0.087 4.826 4.740 -0.001 0.000 0.181 40 N C 1.416 176.872 175.510 -0.090 0.000 1.082 40 N CA 0.614 53.626 53.050 -0.064 0.000 0.885 40 N CB 0.004 38.485 38.487 -0.010 0.000 0.977 40 N HN 0.253 nan 8.380 nan 0.000 0.462 41 L N 0.067 121.207 121.223 -0.139 0.000 2.425 41 L HA 0.167 4.507 4.340 -0.001 0.000 0.215 41 L C 2.240 178.868 176.870 -0.403 0.000 1.065 41 L CA 0.139 54.891 54.840 -0.146 0.000 0.842 41 L CB -0.273 41.819 42.059 0.055 0.000 1.033 41 L HN -0.029 nan 8.230 nan 0.000 0.474 42 K N 1.545 121.443 120.400 -0.837 0.000 2.015 42 K HA -0.263 4.056 4.320 -0.001 0.000 0.220 42 K C 1.944 178.255 176.600 -0.481 0.000 1.055 42 K CA 2.314 57.927 56.287 -1.124 0.000 0.951 42 K CB -0.152 31.659 32.500 -1.150 0.000 0.725 42 K HN 0.287 nan 8.250 nan 0.000 0.449 43 A N -0.072 122.565 122.820 -0.306 0.000 2.216 43 A HA -0.083 4.237 4.320 -0.001 0.000 0.214 43 A C 1.686 179.205 177.584 -0.109 0.000 1.160 43 A CA 1.862 53.800 52.037 -0.165 0.000 0.725 43 A CB -0.399 18.527 19.000 -0.122 0.000 0.784 43 A HN 0.652 nan 8.150 nan 0.000 0.472 44 T N -4.482 110.006 114.554 -0.110 0.000 2.975 44 T HA 0.383 4.732 4.350 -0.001 0.000 0.257 44 T C 0.493 175.189 174.700 -0.007 0.000 1.003 44 T CA 0.082 62.156 62.100 -0.044 0.000 0.932 44 T CB -0.334 68.512 68.868 -0.038 0.000 1.087 44 T HN 0.216 nan 8.240 nan 0.000 0.512 45 M N 3.171 122.763 119.600 -0.014 0.000 2.217 45 M HA 0.347 4.826 4.480 -0.001 0.000 0.352 45 M C -0.331 176.043 176.300 0.123 0.000 1.376 45 M CA -1.360 53.988 55.300 0.081 0.000 1.107 45 M CB -0.040 32.678 32.600 0.196 0.000 1.723 45 M HN 0.309 nan 8.290 nan 0.000 0.461 46 Y N 6.145 126.455 120.300 0.018 0.000 2.865 46 Y HA 0.134 4.684 4.550 -0.001 0.000 0.338 46 Y C 1.005 176.941 175.900 0.060 0.000 1.269 46 Y CA 1.504 59.617 58.100 0.023 0.000 1.585 46 Y CB 0.173 38.638 38.460 0.009 0.000 1.224 46 Y HN 1.134 nan 8.280 nan 0.000 0.554 47 S N 1.829 117.268 115.700 -0.435 0.000 2.765 47 S HA -0.349 4.121 4.470 -0.001 0.000 0.266 47 S C 0.326 174.882 174.600 -0.073 0.000 1.302 47 S CA 1.229 59.211 58.200 -0.364 0.000 1.274 47 S CB -2.638 60.299 63.200 -0.437 0.000 1.559 47 S HN 1.212 nan 8.310 nan 0.000 0.658 48 N N 0.517 119.230 118.700 0.021 0.000 2.714 48 N HA -0.063 4.676 4.740 -0.001 0.000 0.250 48 N C -0.036 175.685 175.510 0.351 0.000 1.117 48 N CA 0.995 54.112 53.050 0.113 0.000 0.719 48 N CB -1.536 36.969 38.487 0.029 0.000 1.081 48 N HN 1.703 nan 8.380 nan 0.000 0.557 49 A N -0.693 122.358 122.820 0.385 0.000 2.536 49 A HA 0.870 5.189 4.320 -0.001 0.000 0.293 49 A C -1.302 176.412 177.584 0.218 0.000 1.119 49 A CA -0.783 51.492 52.037 0.398 0.000 0.654 49 A CB 1.214 20.376 19.000 0.270 0.000 1.291 49 A HN 0.054 nan 8.150 nan 0.000 0.439 50 M N 0.828 120.496 119.600 0.113 0.000 2.631 50 M HA 0.510 4.989 4.480 -0.001 0.000 0.288 50 M C -2.684 173.764 176.300 0.246 0.000 1.260 50 M CA -1.719 53.658 55.300 0.130 0.000 0.842 50 M CB 2.330 34.896 32.600 -0.056 0.000 1.743 50 M HN 0.568 nan 8.290 nan 0.000 0.461 51 P HA 0.293 nan 4.420 nan 0.000 0.275 51 P C -1.237 176.120 177.300 0.096 0.000 1.228 51 P CA -0.276 62.851 63.100 0.044 0.000 0.786 51 P CB 1.090 32.638 31.700 -0.253 0.000 0.927 52 V N 3.991 124.001 119.914 0.159 0.000 2.448 52 V HA 0.247 4.366 4.120 -0.001 0.000 0.295 52 V C 0.190 176.395 176.094 0.184 0.000 1.025 52 V CA -0.775 61.641 62.300 0.192 0.000 0.859 52 V CB 1.541 33.495 31.823 0.220 0.000 0.988 52 V HN 0.450 nan 8.190 nan 0.000 0.431 53 L N 4.556 125.859 121.223 0.134 0.000 2.309 53 L HA 0.634 4.974 4.340 -0.001 0.000 0.282 53 L C -0.379 176.564 176.870 0.123 0.000 1.036 53 L CA 0.272 55.190 54.840 0.130 0.000 0.806 53 L CB 1.528 43.639 42.059 0.086 0.000 1.220 53 L HN 0.723 nan 8.230 nan 0.000 0.429 54 D N 5.752 126.245 120.400 0.155 0.000 2.344 54 D HA 0.334 4.973 4.640 -0.001 0.000 0.239 54 D C -1.116 175.230 176.300 0.076 0.000 1.064 54 D CA -0.241 53.815 54.000 0.093 0.000 0.829 54 D CB 1.100 41.974 40.800 0.123 0.000 1.129 54 D HN 0.524 nan 8.370 nan 0.000 0.506 55 I N 2.932 123.512 120.570 0.016 0.000 2.411 55 I HA 0.105 4.275 4.170 -0.001 0.000 0.284 55 I C -0.176 175.883 176.117 -0.096 0.000 1.012 55 I CA -0.683 60.577 61.300 -0.068 0.000 1.119 55 I CB 1.489 39.497 38.000 0.012 0.000 1.261 55 I HN 0.288 nan 8.210 nan 0.000 0.448 56 D N 5.432 125.755 120.400 -0.128 0.000 2.737 56 D HA -0.215 4.424 4.640 -0.001 0.000 0.233 56 D C 1.173 177.440 176.300 -0.055 0.000 1.155 56 D CA 1.840 55.788 54.000 -0.086 0.000 0.667 56 D CB -0.712 40.038 40.800 -0.083 0.000 1.060 56 D HN 1.153 nan 8.370 nan 0.000 0.427 57 G N -2.166 106.608 108.800 -0.045 0.000 2.284 57 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 57 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 57 G C 0.495 175.353 174.900 -0.071 0.000 1.009 57 G CA 0.226 45.299 45.100 -0.045 0.000 0.625 57 G HN 0.486 nan 8.290 nan 0.000 0.501 58 T N 3.897 118.405 114.554 -0.077 0.000 2.794 58 T HA 0.504 4.854 4.350 -0.001 0.000 0.296 58 T C 0.127 174.742 174.700 -0.141 0.000 0.949 58 T CA 0.004 62.035 62.100 -0.114 0.000 1.101 58 T CB 1.420 70.235 68.868 -0.090 0.000 0.905 58 T HN 0.197 nan 8.240 nan 0.000 0.516 59 K N 4.047 124.283 120.400 -0.273 0.000 2.172 59 K HA 0.519 4.839 4.320 -0.001 0.000 0.276 59 K C -0.268 176.082 176.600 -0.417 0.000 1.013 59 K CA -0.263 55.782 56.287 -0.404 0.000 0.913 59 K CB 1.467 33.541 32.500 -0.710 0.000 1.055 59 K HN 0.602 nan 8.250 nan 0.000 0.461 60 M N 1.355 120.879 119.600 -0.125 0.000 2.326 60 M HA 0.201 4.680 4.480 -0.001 0.000 0.292 60 M C -0.236 176.201 176.300 0.228 0.000 1.081 60 M CA -0.748 54.584 55.300 0.054 0.000 0.919 60 M CB 2.250 34.861 32.600 0.018 0.000 1.634 60 M HN 0.627 nan 8.290 nan 0.000 0.451 61 S N 1.690 117.584 115.700 0.323 0.000 2.747 61 S HA 0.734 5.203 4.470 -0.001 0.000 0.300 61 S C -0.690 173.964 174.600 0.090 0.000 1.121 61 S CA -0.613 57.705 58.200 0.196 0.000 0.995 61 S CB 1.824 65.090 63.200 0.110 0.000 1.113 61 S HN 0.694 nan 8.310 nan 0.000 0.547 62 Q N 0.476 120.306 119.800 0.049 0.000 2.212 62 Q HA -0.106 4.233 4.340 -0.001 0.000 0.304 62 Q C 1.100 177.090 176.000 -0.016 0.000 1.070 62 Q CA 0.690 56.503 55.803 0.016 0.000 0.679 62 Q CB -1.986 26.761 28.738 0.015 0.000 0.830 62 Q HN 1.162 nan 8.270 nan 0.000 0.321 63 S N 1.330 117.007 115.700 -0.039 0.000 2.378 63 S HA -0.276 4.193 4.470 -0.001 0.000 0.229 63 S C 1.640 176.173 174.600 -0.111 0.000 1.052 63 S CA 1.803 59.947 58.200 -0.094 0.000 1.084 63 S CB -0.118 63.013 63.200 -0.115 0.000 0.950 63 S HN 0.629 nan 8.310 nan 0.000 0.440 64 M N 1.085 120.628 119.600 -0.095 0.000 2.200 64 M HA 0.022 4.502 4.480 -0.001 0.000 0.265 64 M C 2.636 178.880 176.300 -0.093 0.000 1.066 64 M CA 0.836 56.065 55.300 -0.119 0.000 1.127 64 M CB -1.957 30.584 32.600 -0.100 0.000 1.379 64 M HN 0.493 nan 8.290 nan 0.000 0.420 65 C N 0.892 120.159 119.300 -0.056 0.000 2.436 65 C HA -0.124 4.335 4.460 -0.001 0.000 0.277 65 C C 2.841 177.814 174.990 -0.028 0.000 1.241 65 C CA 0.469 59.465 59.018 -0.036 0.000 1.721 65 C CB -1.128 26.601 27.740 -0.018 0.000 2.043 65 C HN 0.493 nan 8.230 nan 0.000 0.472 66 I N 2.116 122.668 120.570 -0.031 0.000 2.145 66 I HA -0.293 3.876 4.170 -0.001 0.000 0.244 66 I C 2.798 178.863 176.117 -0.087 0.000 1.075 66 I CA 2.007 63.291 61.300 -0.026 0.000 1.332 66 I CB -0.775 37.202 38.000 -0.040 0.000 1.033 66 I HN 0.322 nan 8.210 nan 0.000 0.410 67 A N 0.503 123.242 122.820 -0.135 0.000 1.933 67 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 67 A C 2.449 179.922 177.584 -0.184 0.000 1.175 67 A CA 1.351 53.277 52.037 -0.186 0.000 0.628 67 A CB -0.545 18.325 19.000 -0.216 0.000 0.814 67 A HN 0.308 nan 8.150 nan 0.000 0.444 68 R N -1.655 118.763 120.500 -0.136 0.000 2.073 68 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 68 R C 2.280 178.514 176.300 -0.110 0.000 1.134 68 R CA 1.766 57.799 56.100 -0.112 0.000 0.952 68 R CB -0.487 29.770 30.300 -0.073 0.000 0.850 68 R HN 0.801 nan 8.270 nan 0.000 0.433 69 H N 0.502 119.467 119.070 -0.175 0.000 2.321 69 H HA -0.089 4.467 4.556 -0.001 0.000 0.300 69 H C 1.687 176.826 175.328 -0.314 0.000 1.087 69 H CA 1.486 57.419 56.048 -0.193 0.000 1.319 69 H CB -0.084 29.588 29.762 -0.150 0.000 1.379 69 H HN -0.010 nan 8.280 nan 0.000 0.501 70 L N 0.567 121.401 121.223 -0.649 0.000 2.093 70 L HA -0.001 4.339 4.340 -0.001 0.000 0.208 70 L C 2.774 179.119 176.870 -0.875 0.000 1.085 70 L CA 1.704 55.932 54.840 -1.018 0.000 0.755 70 L CB -1.752 39.847 42.059 -0.765 0.000 0.904 70 L HN 0.491 nan 8.230 nan 0.000 0.435 71 A N -0.150 122.406 122.820 -0.440 0.000 1.908 71 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 71 A C 2.540 179.979 177.584 -0.242 0.000 1.181 71 A CA 1.977 53.865 52.037 -0.248 0.000 0.627 71 A CB -0.568 18.336 19.000 -0.159 0.000 0.818 71 A HN 0.441 nan 8.150 nan 0.000 0.445 72 R N -0.626 119.710 120.500 -0.273 0.000 2.092 72 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 72 R C 1.730 177.880 176.300 -0.250 0.000 1.119 72 R CA 1.577 57.556 56.100 -0.201 0.000 0.970 72 R CB -0.225 29.997 30.300 -0.130 0.000 0.864 72 R HN 0.442 nan 8.270 nan 0.000 0.440 73 E N 0.101 120.017 120.200 -0.473 0.000 2.107 73 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 73 E C 1.369 177.844 176.600 -0.208 0.000 0.982 73 E CA 0.910 57.058 56.400 -0.420 0.000 0.809 73 E CB -0.019 29.262 29.700 -0.698 0.000 0.756 73 E HN 0.380 nan 8.360 nan 0.000 0.459 74 F N 0.078 119.808 119.950 -0.368 0.000 2.732 74 F HA 0.299 4.826 4.527 -0.001 0.000 0.303 74 F C 1.458 177.104 175.800 -0.256 0.000 1.110 74 F CA 0.136 57.828 58.000 -0.514 0.000 1.355 74 F CB -0.423 38.127 39.000 -0.750 0.000 1.081 74 F HN -0.016 nan 8.300 nan 0.000 0.565 75 G N 1.189 109.985 108.800 -0.007 0.000 2.272 75 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.280 75 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.280 75 G C 0.440 175.335 174.900 -0.008 0.000 1.067 75 G CA 0.369 45.467 45.100 -0.003 0.000 0.902 75 G HN 0.472 nan 8.290 nan 0.000 0.500 76 L N -0.070 121.137 121.223 -0.026 0.000 3.014 76 L HA 0.273 4.612 4.340 -0.001 0.000 0.263 76 L C 1.457 178.296 176.870 -0.051 0.000 1.207 76 L CA 0.414 55.235 54.840 -0.032 0.000 1.017 76 L CB 0.414 42.468 42.059 -0.009 0.000 1.360 76 L HN 0.319 nan 8.230 nan 0.000 0.560 77 D N -0.483 119.884 120.400 -0.054 0.000 2.349 77 D HA 0.212 4.851 4.640 -0.001 0.000 0.214 77 D C 0.828 177.105 176.300 -0.038 0.000 1.063 77 D CA 0.395 54.362 54.000 -0.056 0.000 0.847 77 D CB 0.716 41.477 40.800 -0.065 0.000 0.933 77 D HN 0.115 nan 8.370 nan 0.000 0.513 78 G N 0.339 109.122 108.800 -0.028 0.000 2.663 78 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.686 78 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.686 78 G C 0.047 174.944 174.900 -0.005 0.000 1.246 78 G CA -0.191 44.902 45.100 -0.012 0.000 0.795 78 G HN 0.101 nan 8.290 nan 0.000 0.627 79 K N -0.566 119.837 120.400 0.005 0.000 2.108 79 K HA 0.134 4.453 4.320 -0.001 0.000 0.204 79 K C 2.034 178.643 176.600 0.014 0.000 1.036 79 K CA 1.530 57.822 56.287 0.008 0.000 0.965 79 K CB -0.184 32.323 32.500 0.012 0.000 0.804 79 K HN 0.894 nan 8.250 nan 0.000 0.454 80 T N -1.775 112.791 114.554 0.021 0.000 2.824 80 T HA 0.148 4.497 4.350 -0.001 0.000 0.277 80 T C 1.217 175.938 174.700 0.034 0.000 0.975 80 T CA -0.630 61.486 62.100 0.026 0.000 0.966 80 T CB 1.583 70.469 68.868 0.030 0.000 1.054 80 T HN -0.125 nan 8.240 nan 0.000 0.533 81 S N -0.198 115.524 115.700 0.037 0.000 2.356 81 S HA -0.056 4.413 4.470 -0.001 0.000 0.223 81 S C 1.927 176.578 174.600 0.084 0.000 1.032 81 S CA 0.883 59.112 58.200 0.049 0.000 1.005 81 S CB -0.698 62.524 63.200 0.037 0.000 0.867 81 S HN 0.584 nan 8.310 nan 0.000 0.449 82 L N 1.264 122.537 121.223 0.084 0.000 2.046 82 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 82 L C 2.556 179.515 176.870 0.147 0.000 1.077 82 L CA 1.418 56.337 54.840 0.132 0.000 0.747 82 L CB -0.306 41.807 42.059 0.090 0.000 0.896 82 L HN 0.376 nan 8.230 nan 0.000 0.432 83 E N -0.277 119.972 120.200 0.082 0.000 2.051 83 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 83 E C 2.152 178.765 176.600 0.022 0.000 0.991 83 E CA 1.318 57.747 56.400 0.049 0.000 0.799 83 E CB 0.035 29.756 29.700 0.035 0.000 0.748 83 E HN 0.478 nan 8.360 nan 0.000 0.449 84 K N 0.075 120.494 120.400 0.031 0.000 2.103 84 K HA -0.208 4.111 4.320 -0.001 0.000 0.207 84 K C 2.174 178.772 176.600 -0.003 0.000 1.048 84 K CA 1.416 57.708 56.287 0.008 0.000 0.930 84 K CB -0.323 32.189 32.500 0.021 0.000 0.716 84 K HN 0.209 nan 8.250 nan 0.000 0.444 85 Y N 2.125 122.421 120.300 -0.007 0.000 2.163 85 Y HA -0.159 4.391 4.550 -0.001 0.000 0.288 85 Y C 2.087 177.982 175.900 -0.008 0.000 1.136 85 Y CA 1.279 59.376 58.100 -0.005 0.000 1.147 85 Y CB -0.013 38.448 38.460 0.002 0.000 0.987 85 Y HN -0.108 nan 8.280 nan 0.000 0.509 86 R N 0.027 120.376 120.500 -0.253 0.000 2.091 86 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 86 R C 2.271 178.396 176.300 -0.292 0.000 1.136 86 R CA 1.578 57.500 56.100 -0.296 0.000 0.959 86 R CB -1.296 28.974 30.300 -0.049 0.000 0.856 86 R HN 0.373 nan 8.270 nan 0.000 0.437 87 V N 1.888 121.686 119.914 -0.193 0.000 2.261 87 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 87 V C 2.235 178.206 176.094 -0.205 0.000 1.047 87 V CA 2.161 64.365 62.300 -0.160 0.000 1.015 87 V CB -0.572 31.195 31.823 -0.093 0.000 0.642 87 V HN 0.240 nan 8.190 nan 0.000 0.446 88 D N -0.048 120.218 120.400 -0.223 0.000 2.106 88 D HA -0.249 4.390 4.640 -0.001 0.000 0.191 88 D C 2.254 178.407 176.300 -0.245 0.000 0.997 88 D CA 2.017 55.893 54.000 -0.207 0.000 0.834 88 D CB -0.183 40.519 40.800 -0.164 0.000 0.956 88 D HN 0.589 nan 8.370 nan 0.000 0.448 89 E N -0.415 119.535 120.200 -0.417 0.000 2.070 89 E HA -0.197 4.153 4.350 -0.001 0.000 0.197 89 E C 2.516 178.999 176.600 -0.195 0.000 1.004 89 E CA 1.072 57.277 56.400 -0.326 0.000 0.805 89 E CB -0.208 29.207 29.700 -0.475 0.000 0.744 89 E HN 0.344 nan 8.360 nan 0.000 0.451 90 I N 0.598 121.004 120.570 -0.274 0.000 2.179 90 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 90 I C 2.521 178.505 176.117 -0.221 0.000 1.088 90 I CA 1.570 62.664 61.300 -0.344 0.000 1.357 90 I CB -0.314 37.292 38.000 -0.657 0.000 1.051 90 I HN 0.149 nan 8.210 nan 0.000 0.409 91 T N -0.009 114.449 114.554 -0.160 0.000 2.720 91 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 91 T C 1.833 176.548 174.700 0.025 0.000 1.037 91 T CA 1.266 63.346 62.100 -0.033 0.000 1.144 91 T CB -0.248 68.561 68.868 -0.098 0.000 0.864 91 T HN 0.303 nan 8.240 nan 0.000 0.444 92 E N 0.820 120.998 120.200 -0.036 0.000 2.110 92 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 92 E C 2.478 179.100 176.600 0.036 0.000 0.988 92 E CA 1.264 57.666 56.400 0.003 0.000 0.804 92 E CB -0.416 29.277 29.700 -0.011 0.000 0.745 92 E HN 0.532 nan 8.360 nan 0.000 0.458 93 T N 1.521 116.087 114.554 0.020 0.000 2.821 93 T HA -0.059 4.291 4.350 -0.001 0.000 0.267 93 T C 2.162 176.892 174.700 0.049 0.000 1.046 93 T CA 0.628 62.757 62.100 0.049 0.000 1.139 93 T CB -0.147 68.782 68.868 0.102 0.000 0.871 93 T HN 0.088 nan 8.240 nan 0.000 0.454 94 L N 0.756 121.995 121.223 0.027 0.000 2.093 94 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 94 L C 2.880 179.769 176.870 0.032 0.000 1.085 94 L CA 1.020 55.857 54.840 -0.006 0.000 0.755 94 L CB -0.495 41.521 42.059 -0.072 0.000 0.904 94 L HN 0.182 nan 8.230 nan 0.000 0.435 95 Q N 0.270 120.148 119.800 0.131 0.000 2.181 95 Q HA -0.221 4.119 4.340 -0.001 0.000 0.205 95 Q C 1.618 177.735 176.000 0.195 0.000 0.980 95 Q CA 1.691 57.631 55.803 0.228 0.000 0.862 95 Q CB -0.096 28.778 28.738 0.227 0.000 0.905 95 Q HN 0.397 nan 8.270 nan 0.000 0.429 96 D N -0.710 119.761 120.400 0.118 0.000 2.123 96 D HA -0.057 4.582 4.640 -0.001 0.000 0.200 96 D C 1.795 178.149 176.300 0.089 0.000 0.976 96 D CA 0.969 55.019 54.000 0.083 0.000 0.831 96 D CB -0.099 40.732 40.800 0.052 0.000 0.974 96 D HN 0.347 nan 8.370 nan 0.000 0.469 97 I N 0.385 121.017 120.570 0.103 0.000 2.127 97 I HA -0.265 3.904 4.170 -0.001 0.000 0.241 97 I C 2.249 178.454 176.117 0.145 0.000 1.075 97 I CA 0.766 62.149 61.300 0.138 0.000 1.334 97 I CB -0.334 37.733 38.000 0.112 0.000 1.040 97 I HN -0.092 nan 8.210 nan 0.000 0.405 98 F N 2.590 122.541 119.950 0.001 0.000 2.043 98 F HA -0.342 4.185 4.527 0.000 0.000 0.297 98 F C 2.407 178.164 175.800 -0.071 0.000 1.118 98 F CA 2.065 60.037 58.000 -0.045 0.000 1.202 98 F CB -0.613 38.352 39.000 -0.058 0.000 0.965 98 F HN 0.080 nan 8.300 nan 0.000 0.482 99 N N 0.682 119.323 118.700 -0.098 0.000 2.192 99 N HA -0.188 4.551 4.740 -0.001 0.000 0.188 99 N C 1.411 176.774 175.510 -0.245 0.000 1.013 99 N CA 1.658 54.589 53.050 -0.199 0.000 0.863 99 N CB -0.643 37.841 38.487 -0.006 0.000 0.990 99 N HN 0.464 nan 8.380 nan 0.000 0.430 100 D N -0.143 120.178 120.400 -0.132 0.000 2.234 100 D HA -0.023 4.616 4.640 -0.001 0.000 0.205 100 D C 1.985 178.115 176.300 -0.282 0.000 0.962 100 D CA 0.194 54.147 54.000 -0.078 0.000 0.855 100 D CB -0.122 40.752 40.800 0.123 0.000 0.951 100 D HN 0.001 nan 8.370 nan 0.000 0.500 101 V N 0.725 120.361 119.914 -0.463 0.000 2.307 101 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 101 V C 2.559 178.233 176.094 -0.699 0.000 1.045 101 V CA 1.104 62.929 62.300 -0.792 0.000 1.024 101 V CB -0.164 31.229 31.823 -0.716 0.000 0.651 101 V HN -0.000 nan 8.190 nan 0.000 0.449 102 V N -0.004 119.456 119.914 -0.757 0.000 2.380 102 V HA -0.353 3.766 4.120 -0.001 0.000 0.251 102 V C 2.396 178.133 176.094 -0.594 0.000 1.063 102 V CA 2.482 64.303 62.300 -0.798 0.000 1.055 102 V CB -0.838 30.428 31.823 -0.927 0.000 0.657 102 V HN 0.578 nan 8.190 nan 0.000 0.455 103 K N -0.356 119.806 120.400 -0.398 0.000 2.147 103 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 103 K C 1.956 178.458 176.600 -0.163 0.000 1.049 103 K CA 1.407 57.568 56.287 -0.210 0.000 0.936 103 K CB -0.291 32.125 32.500 -0.140 0.000 0.722 103 K HN 0.422 nan 8.250 nan 0.000 0.446 104 I N 1.268 121.682 120.570 -0.260 0.000 2.076 104 I HA -0.307 3.862 4.170 -0.001 0.000 0.237 104 I C 1.814 177.861 176.117 -0.118 0.000 1.059 104 I CA 1.505 62.679 61.300 -0.211 0.000 1.317 104 I CB -0.171 37.614 38.000 -0.360 0.000 1.037 104 I HN 0.043 nan 8.210 nan 0.000 0.398 105 K N -0.225 120.086 120.400 -0.149 0.000 2.555 105 K HA -0.031 4.289 4.320 -0.001 0.000 0.193 105 K C 0.730 177.477 176.600 0.246 0.000 1.032 105 K CA 0.658 56.930 56.287 -0.025 0.000 1.004 105 K CB 0.162 32.574 32.500 -0.148 0.000 0.804 105 K HN 0.157 nan 8.250 nan 0.000 0.496 106 F N -0.384 119.459 119.950 -0.178 0.000 2.706 106 F HA 0.348 4.874 4.527 -0.001 0.000 0.313 106 F C 0.565 176.306 175.800 -0.098 0.000 1.096 106 F CA -1.177 56.742 58.000 -0.135 0.000 1.219 106 F CB 0.239 39.159 39.000 -0.134 0.000 1.051 106 F HN -0.202 nan 8.300 nan 0.000 0.568 107 A N 0.236 123.096 122.820 0.067 0.000 2.281 107 A HA 0.701 5.020 4.320 -0.001 0.000 0.329 107 A C -2.304 175.273 177.584 -0.012 0.000 1.122 107 A CA -1.574 50.473 52.037 0.016 0.000 0.850 107 A CB 0.026 19.026 19.000 0.001 0.000 1.207 107 A HN -0.100 nan 8.150 nan 0.000 0.495 108 P HA -0.012 nan 4.420 nan 0.000 0.269 108 P C 0.269 177.559 177.300 -0.015 0.000 1.205 108 P CA 0.096 63.185 63.100 -0.019 0.000 0.780 108 P CB 0.438 32.130 31.700 -0.013 0.000 0.858 109 E N 0.667 120.858 120.200 -0.016 0.000 2.463 109 E HA 0.112 4.462 4.350 -0.001 0.000 0.191 109 E C 0.213 176.810 176.600 -0.006 0.000 1.083 109 E CA 0.190 56.584 56.400 -0.011 0.000 0.872 109 E CB -0.170 29.524 29.700 -0.011 0.000 0.966 109 E HN 0.396 nan 8.360 nan 0.000 0.491 110 A N -0.380 122.436 122.820 -0.006 0.000 2.816 110 A HA 0.531 4.850 4.320 -0.001 0.000 0.208 110 A C 0.563 178.146 177.584 -0.002 0.000 0.896 110 A CA 0.293 52.329 52.037 -0.003 0.000 1.183 110 A CB 0.408 19.406 19.000 -0.003 0.000 1.249 110 A HN 0.068 nan 8.150 nan 0.000 0.484 111 A N -0.696 122.122 122.820 -0.003 0.000 2.733 111 A HA 0.352 4.671 4.320 -0.001 0.000 0.232 111 A C 1.264 178.847 177.584 -0.003 0.000 1.251 111 A CA 0.745 52.781 52.037 -0.002 0.000 1.015 111 A CB 0.069 19.067 19.000 -0.004 0.000 1.291 111 A HN 0.212 nan 8.150 nan 0.000 0.595 112 K N 0.575 120.973 120.400 -0.002 0.000 2.155 112 K HA 0.017 4.336 4.320 -0.001 0.000 0.203 112 K C 1.729 178.334 176.600 0.009 0.000 1.052 112 K CA 1.532 57.818 56.287 -0.002 0.000 0.948 112 K CB 0.039 32.540 32.500 0.001 0.000 0.728 112 K HN 0.562 nan 8.250 nan 0.000 0.448 113 E N -0.319 119.888 120.200 0.012 0.000 2.033 113 E HA -0.109 4.240 4.350 -0.001 0.000 0.189 113 E C 2.013 178.626 176.600 0.022 0.000 0.979 113 E CA 0.792 57.204 56.400 0.021 0.000 0.802 113 E CB -0.108 29.603 29.700 0.017 0.000 0.763 113 E HN 0.345 nan 8.360 nan 0.000 0.449 114 A N 1.162 123.990 122.820 0.014 0.000 1.940 114 A HA -0.221 4.098 4.320 -0.001 0.000 0.221 114 A C 2.471 180.065 177.584 0.017 0.000 1.190 114 A CA 1.802 53.846 52.037 0.012 0.000 0.647 114 A CB -0.836 18.168 19.000 0.006 0.000 0.821 114 A HN 0.145 nan 8.150 nan 0.000 0.457 115 V N -0.550 119.372 119.914 0.012 0.000 2.407 115 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 115 V C 2.677 178.792 176.094 0.035 0.000 1.041 115 V CA 2.169 64.473 62.300 0.007 0.000 1.040 115 V CB -0.664 31.148 31.823 -0.020 0.000 0.671 115 V HN 0.721 nan 8.190 nan 0.000 0.455 116 Q N 1.071 120.900 119.800 0.047 0.000 2.084 116 Q HA -0.261 4.078 4.340 -0.001 0.000 0.202 116 Q C 2.259 178.350 176.000 0.153 0.000 0.978 116 Q CA 2.392 58.262 55.803 0.112 0.000 0.844 116 Q CB -0.494 28.307 28.738 0.104 0.000 0.898 116 Q HN 0.791 nan 8.270 nan 0.000 0.426 117 Q N -0.605 119.247 119.800 0.086 0.000 2.245 117 Q HA -0.138 4.202 4.340 -0.001 0.000 0.201 117 Q C 1.837 177.864 176.000 0.045 0.000 0.955 117 Q CA 1.231 57.068 55.803 0.057 0.000 0.870 117 Q CB -0.416 28.343 28.738 0.035 0.000 0.945 117 Q HN 0.616 nan 8.270 nan 0.000 0.461 118 N N -0.506 118.225 118.700 0.051 0.000 2.069 118 N HA -0.239 4.501 4.740 -0.001 0.000 0.191 118 N C 1.867 177.414 175.510 0.062 0.000 1.031 118 N CA 1.342 54.416 53.050 0.040 0.000 0.852 118 N CB -0.252 38.254 38.487 0.031 0.000 1.018 118 N HN 0.356 nan 8.380 nan 0.000 0.423 119 Y N 1.922 122.201 120.300 -0.034 0.000 2.114 119 Y HA -0.137 4.412 4.550 -0.002 0.000 0.284 119 Y C 2.100 177.994 175.900 -0.011 0.000 1.143 119 Y CA 1.810 59.887 58.100 -0.038 0.000 1.135 119 Y CB -0.533 37.891 38.460 -0.059 0.000 0.980 119 Y HN 0.157 nan 8.280 nan 0.000 0.499 120 E N -0.258 119.855 120.200 -0.144 0.000 2.160 120 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 120 E C 1.993 178.498 176.600 -0.158 0.000 0.991 120 E CA 1.363 57.642 56.400 -0.203 0.000 0.810 120 E CB -0.097 29.577 29.700 -0.044 0.000 0.742 120 E HN 0.275 nan 8.360 nan 0.000 0.466 121 K N 0.585 120.930 120.400 -0.092 0.000 2.025 121 K HA -0.026 4.294 4.320 -0.001 0.000 0.207 121 K C 2.265 178.813 176.600 -0.087 0.000 1.049 121 K CA 1.177 57.423 56.287 -0.069 0.000 0.933 121 K CB -0.483 31.994 32.500 -0.038 0.000 0.714 121 K HN -0.054 nan 8.250 nan 0.000 0.438 122 S N 0.361 116.005 115.700 -0.093 0.000 2.359 122 S HA -0.214 4.255 4.470 -0.001 0.000 0.224 122 S C 2.311 176.842 174.600 -0.115 0.000 1.035 122 S CA 1.462 59.611 58.200 -0.084 0.000 1.018 122 S CB -0.834 62.336 63.200 -0.050 0.000 0.876 122 S HN 0.323 nan 8.310 nan 0.000 0.448 123 C N 1.655 120.824 119.300 -0.219 0.000 2.432 123 C HA -0.038 4.422 4.460 -0.001 0.000 0.277 123 C C 2.761 177.687 174.990 -0.107 0.000 1.249 123 C CA 0.737 59.631 59.018 -0.206 0.000 1.725 123 C CB -0.951 26.560 27.740 -0.382 0.000 2.028 123 C HN 0.605 nan 8.230 nan 0.000 0.477 124 K N 0.439 120.776 120.400 -0.106 0.000 2.103 124 K HA -0.206 4.113 4.320 -0.001 0.000 0.207 124 K C 2.362 178.945 176.600 -0.029 0.000 1.048 124 K CA 1.500 57.752 56.287 -0.059 0.000 0.930 124 K CB -0.208 32.258 32.500 -0.057 0.000 0.716 124 K HN 0.463 nan 8.250 nan 0.000 0.444 125 R N 0.258 120.736 120.500 -0.036 0.000 2.066 125 R HA 0.006 4.345 4.340 -0.001 0.000 0.224 125 R C 2.242 178.552 176.300 0.018 0.000 1.122 125 R CA 0.798 56.884 56.100 -0.024 0.000 0.974 125 R CB -0.042 30.223 30.300 -0.059 0.000 0.871 125 R HN 0.151 nan 8.270 nan 0.000 0.435 126 L N 0.268 121.505 121.223 0.023 0.000 2.209 126 L HA 0.099 4.439 4.340 -0.001 0.000 0.207 126 L C 2.666 179.627 176.870 0.151 0.000 1.094 126 L CA 0.800 55.706 54.840 0.109 0.000 0.790 126 L CB -0.426 41.673 42.059 0.066 0.000 0.932 126 L HN 0.288 nan 8.230 nan 0.000 0.447 127 A N 1.001 123.865 122.820 0.074 0.000 1.865 127 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 127 A C -0.040 177.599 177.584 0.092 0.000 1.191 127 A CA 1.717 53.795 52.037 0.069 0.000 0.623 127 A CB -1.815 17.200 19.000 0.025 0.000 0.826 127 A HN 0.256 nan 8.150 nan 0.000 0.444 128 P HA -0.172 nan 4.420 nan 0.000 0.215 128 P C 1.500 178.888 177.300 0.146 0.000 1.153 128 P CA 1.204 64.363 63.100 0.097 0.000 0.853 128 P CB -0.181 31.569 31.700 0.083 0.000 0.788 129 F N 0.080 120.047 119.950 0.027 0.000 2.102 129 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 129 F C 1.865 177.704 175.800 0.065 0.000 1.105 129 F CA 1.322 59.342 58.000 0.035 0.000 1.239 129 F CB -1.078 37.932 39.000 0.018 0.000 0.991 129 F HN -0.258 nan 8.300 nan 0.000 0.474 130 L N 0.791 122.029 121.223 0.025 0.000 2.046 130 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 130 L C 2.420 179.356 176.870 0.109 0.000 1.077 130 L CA 1.976 56.813 54.840 -0.005 0.000 0.747 130 L CB -1.507 40.626 42.059 0.123 0.000 0.896 130 L HN 0.260 nan 8.230 nan 0.000 0.432 131 E N -0.798 119.444 120.200 0.070 0.000 2.153 131 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 131 E C 2.159 178.761 176.600 0.003 0.000 0.988 131 E CA 1.256 57.675 56.400 0.033 0.000 0.811 131 E CB -0.410 29.304 29.700 0.023 0.000 0.746 131 E HN 0.399 nan 8.360 nan 0.000 0.466 132 G N 0.075 108.867 108.800 -0.013 0.000 2.408 132 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.215 132 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.215 132 G C 1.532 176.403 174.900 -0.048 0.000 1.156 132 G CA 0.457 45.543 45.100 -0.023 0.000 0.793 132 G HN 0.256 nan 8.290 nan 0.000 0.535 133 L N -0.337 120.822 121.223 -0.108 0.000 2.017 133 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 133 L C 2.685 179.605 176.870 0.084 0.000 1.073 133 L CA 0.545 55.343 54.840 -0.070 0.000 0.745 133 L CB -0.377 41.550 42.059 -0.220 0.000 0.894 133 L HN 0.221 nan 8.230 nan 0.000 0.432 134 L N -0.413 120.889 121.223 0.132 0.000 1.976 134 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 134 L C 2.431 179.263 176.870 -0.062 0.000 1.071 134 L CA 1.657 56.463 54.840 -0.056 0.000 0.746 134 L CB -0.540 41.302 42.059 -0.362 0.000 0.890 134 L HN -0.089 nan 8.230 nan 0.000 0.432 135 V N -0.016 119.865 119.914 -0.054 0.000 2.439 135 V HA -0.328 3.791 4.120 -0.001 0.000 0.253 135 V C 2.856 178.937 176.094 -0.021 0.000 1.074 135 V CA 1.859 64.133 62.300 -0.043 0.000 1.076 135 V CB -1.141 30.662 31.823 -0.032 0.000 0.664 135 V HN 0.790 nan 8.190 nan 0.000 0.461 136 S N 0.418 116.114 115.700 -0.006 0.000 2.419 136 S HA -0.141 4.328 4.470 -0.001 0.000 0.233 136 S C 1.170 175.779 174.600 0.013 0.000 1.016 136 S CA 1.222 59.425 58.200 0.006 0.000 0.974 136 S CB -0.590 62.617 63.200 0.011 0.000 0.786 136 S HN 0.598 nan 8.310 nan 0.000 0.492 137 N N 1.484 120.192 118.700 0.015 0.000 2.602 137 N HA 0.383 5.122 4.740 -0.001 0.000 0.238 137 N C 0.857 176.367 175.510 -0.001 0.000 1.084 137 N CA 0.539 53.603 53.050 0.024 0.000 0.952 137 N CB -0.068 38.450 38.487 0.051 0.000 1.244 137 N HN 0.454 nan 8.380 nan 0.000 0.512 138 G N 2.055 110.857 108.800 0.002 0.000 2.200 138 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.267 138 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.267 138 G C 0.894 175.780 174.900 -0.023 0.000 0.993 138 G CA 0.647 45.744 45.100 -0.007 0.000 0.701 138 G HN 1.395 nan 8.290 nan 0.000 0.524 139 G N -2.224 106.558 108.800 -0.030 0.000 2.296 139 G HA2 0.371 4.330 3.960 -0.001 0.000 0.188 139 G HA3 0.371 4.330 3.960 -0.001 0.000 0.188 139 G C 1.678 176.542 174.900 -0.061 0.000 1.000 139 G CA 0.890 45.967 45.100 -0.039 0.000 0.672 139 G HN 2.446 nan 8.290 nan 0.000 0.483 140 G N 0.084 108.837 108.800 -0.080 0.000 2.137 140 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.237 140 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.237 140 G C 0.241 175.044 174.900 -0.161 0.000 1.002 140 G CA 0.871 45.895 45.100 -0.128 0.000 0.702 140 G HN 0.923 nan 8.290 nan 0.000 0.515 141 D N 0.059 120.370 120.400 -0.148 0.000 2.463 141 D HA 0.349 4.988 4.640 -0.001 0.000 0.224 141 D C 1.352 177.506 176.300 -0.242 0.000 1.174 141 D CA 0.605 54.503 54.000 -0.169 0.000 0.829 141 D CB 0.886 41.614 40.800 -0.120 0.000 0.993 141 D HN 0.530 nan 8.370 nan 0.000 0.497 142 G N 0.201 108.824 108.800 -0.296 0.000 3.364 142 G HA2 0.488 4.448 3.960 -0.001 0.000 0.191 142 G HA3 0.488 4.448 3.960 -0.001 0.000 0.191 142 G C -0.704 173.782 174.900 -0.689 0.000 1.352 142 G CA -0.317 44.500 45.100 -0.473 0.000 0.758 142 G HN -0.006 nan 8.290 nan 0.000 0.730 143 F N -1.298 118.618 119.950 -0.057 0.000 2.594 143 F HA 0.618 5.144 4.527 -0.001 0.000 0.335 143 F C 0.903 176.679 175.800 -0.042 0.000 1.058 143 F CA -0.809 57.162 58.000 -0.048 0.000 0.981 143 F CB 1.430 40.443 39.000 0.021 0.000 1.289 143 F HN 0.198 nan 8.300 nan 0.000 0.490 144 F N 0.368 120.442 119.950 0.207 0.000 2.102 144 F HA -0.030 4.496 4.527 -0.001 0.000 0.298 144 F C 0.720 176.561 175.800 0.068 0.000 1.105 144 F CA 1.115 59.164 58.000 0.082 0.000 1.239 144 F CB -0.218 38.810 39.000 0.048 0.000 0.991 144 F HN -0.095 nan 8.300 nan 0.000 0.474 145 V N -0.772 119.312 119.914 0.283 0.000 2.483 145 V HA 0.677 4.796 4.120 -0.001 0.000 0.297 145 V C 0.421 176.594 176.094 0.132 0.000 1.027 145 V CA -0.702 61.694 62.300 0.160 0.000 0.855 145 V CB 0.578 32.458 31.823 0.094 0.000 0.995 145 V HN 0.577 nan 8.190 nan 0.000 0.424 146 G N 4.588 113.454 108.800 0.110 0.000 2.552 146 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.265 146 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.265 146 G C 0.106 175.094 174.900 0.148 0.000 1.234 146 G CA 0.414 45.571 45.100 0.095 0.000 0.944 146 G HN 1.299 nan 8.290 nan 0.000 0.568 147 N N -0.545 118.236 118.700 0.134 0.000 2.466 147 N HA 0.434 5.173 4.740 -0.001 0.000 0.272 147 N C -0.403 175.214 175.510 0.178 0.000 1.455 147 N CA 0.117 53.298 53.050 0.219 0.000 0.875 147 N CB 1.211 39.785 38.487 0.145 0.000 1.372 147 N HN 0.512 nan 8.380 nan 0.000 0.492 148 S N 0.652 116.341 115.700 -0.018 0.000 2.588 148 S HA 0.370 4.839 4.470 -0.001 0.000 0.275 148 S C -0.583 173.595 174.600 -0.702 0.000 1.130 148 S CA -0.691 57.328 58.200 -0.302 0.000 0.855 148 S CB 2.600 65.715 63.200 -0.142 0.000 1.116 148 S HN 0.268 nan 8.310 nan 0.000 0.472 149 M N 2.634 121.679 119.600 -0.925 0.000 2.245 149 M HA 0.325 4.804 4.480 -0.001 0.000 0.330 149 M C 0.089 176.204 176.300 -0.307 0.000 1.098 149 M CA 0.601 55.422 55.300 -0.798 0.000 1.172 149 M CB 0.440 32.719 32.600 -0.535 0.000 1.467 149 M HN 0.935 nan 8.290 nan 0.000 0.454 150 T N 0.779 115.237 114.554 -0.160 0.000 2.778 150 T HA 0.306 4.656 4.350 -0.001 0.000 0.293 150 T C 0.251 174.948 174.700 -0.006 0.000 1.144 150 T CA -1.064 61.000 62.100 -0.060 0.000 1.010 150 T CB 0.772 69.621 68.868 -0.032 0.000 1.325 150 T HN 0.683 nan 8.240 nan 0.000 0.515 151 L N 1.076 122.288 121.223 -0.017 0.000 2.187 151 L HA 0.156 4.495 4.340 -0.001 0.000 0.213 151 L C 2.682 179.566 176.870 0.024 0.000 1.100 151 L CA 2.370 57.199 54.840 -0.018 0.000 0.765 151 L CB -1.105 40.908 42.059 -0.077 0.000 0.904 151 L HN 0.914 nan 8.230 nan 0.000 0.437 152 A N -0.780 122.061 122.820 0.034 0.000 1.873 152 A HA -0.203 4.117 4.320 -0.001 0.000 0.215 152 A C 1.998 179.718 177.584 0.226 0.000 1.186 152 A CA 1.803 53.872 52.037 0.053 0.000 0.616 152 A CB -0.705 18.274 19.000 -0.034 0.000 0.823 152 A HN 0.508 nan 8.150 nan 0.000 0.442 153 D N 0.247 120.828 120.400 0.301 0.000 2.104 153 D HA -0.138 4.501 4.640 -0.001 0.000 0.194 153 D C 1.996 178.459 176.300 0.272 0.000 0.994 153 D CA 1.205 55.418 54.000 0.355 0.000 0.830 153 D CB -0.417 40.576 40.800 0.321 0.000 0.959 153 D HN 0.439 nan 8.370 nan 0.000 0.452 154 L N 0.029 121.373 121.223 0.202 0.000 2.083 154 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 154 L C 2.497 179.436 176.870 0.114 0.000 1.083 154 L CA 1.114 56.065 54.840 0.186 0.000 0.752 154 L CB -0.460 41.701 42.059 0.170 0.000 0.899 154 L HN 0.219 nan 8.230 nan 0.000 0.433 155 H N -1.659 117.402 119.070 -0.015 0.000 2.502 155 H HA -0.156 4.399 4.556 -0.001 0.000 0.283 155 H C 2.397 177.712 175.328 -0.022 0.000 1.015 155 H CA 0.726 56.726 56.048 -0.080 0.000 1.298 155 H CB 0.420 30.128 29.762 -0.090 0.000 1.411 155 H HN 0.422 nan 8.280 nan 0.000 0.556 156 C N 0.683 120.052 119.300 0.116 0.000 2.413 156 C HA -0.221 4.238 4.460 -0.001 0.000 0.276 156 C C 2.533 177.531 174.990 0.012 0.000 1.236 156 C CA 1.278 60.368 59.018 0.121 0.000 1.735 156 C CB -1.379 26.553 27.740 0.319 0.000 2.031 156 C HN 0.653 nan 8.230 nan 0.000 0.474 157 Y N 0.930 121.214 120.300 -0.026 0.000 2.070 157 Y HA -0.133 4.417 4.550 -0.001 0.000 0.279 157 Y C 2.414 178.191 175.900 -0.205 0.000 1.134 157 Y CA 2.489 60.547 58.100 -0.071 0.000 1.113 157 Y CB -0.654 37.807 38.460 0.001 0.000 0.981 157 Y HN 0.173 nan 8.280 nan 0.000 0.487 158 V N 0.376 120.167 119.914 -0.204 0.000 2.255 158 V HA -0.385 3.734 4.120 -0.001 0.000 0.247 158 V C 2.618 178.510 176.094 -0.337 0.000 1.051 158 V CA 2.076 64.196 62.300 -0.300 0.000 1.018 158 V CB -1.753 29.855 31.823 -0.359 0.000 0.641 158 V HN 0.564 nan 8.190 nan 0.000 0.445 159 A N -0.307 122.168 122.820 -0.576 0.000 1.940 159 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 159 A C 2.129 179.618 177.584 -0.158 0.000 1.176 159 A CA 1.845 53.535 52.037 -0.580 0.000 0.631 159 A CB -0.550 17.936 19.000 -0.857 0.000 0.814 159 A HN 0.554 nan 8.150 nan 0.000 0.446 160 L N -0.786 120.335 121.223 -0.170 0.000 2.554 160 L HA -0.038 4.301 4.340 -0.001 0.000 0.226 160 L C 2.188 179.017 176.870 -0.068 0.000 1.137 160 L CA 0.316 55.108 54.840 -0.081 0.000 0.863 160 L CB -0.497 41.500 42.059 -0.103 0.000 0.985 160 L HN 0.475 nan 8.230 nan 0.000 0.451 161 E N 0.428 120.571 120.200 -0.096 0.000 2.023 161 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 161 E C 2.254 178.893 176.600 0.064 0.000 1.003 161 E CA 1.529 57.906 56.400 -0.039 0.000 0.809 161 E CB -0.195 29.508 29.700 0.004 0.000 0.755 161 E HN 0.238 nan 8.360 nan 0.000 0.449 162 V N 1.505 121.502 119.914 0.139 0.000 2.231 162 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 162 V C -0.780 175.380 176.094 0.110 0.000 1.054 162 V CA 2.349 64.743 62.300 0.157 0.000 1.015 162 V CB -1.576 30.376 31.823 0.214 0.000 0.638 162 V HN 0.180 nan 8.190 nan 0.000 0.444 163 P HA -0.187 nan 4.420 nan 0.000 0.216 163 P C 1.960 179.363 177.300 0.170 0.000 1.157 163 P CA 1.595 64.787 63.100 0.155 0.000 0.880 163 P CB -0.126 31.693 31.700 0.197 0.000 0.791 164 L N -0.909 120.376 121.223 0.103 0.000 2.079 164 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 164 L C 2.299 179.219 176.870 0.084 0.000 1.081 164 L CA 1.783 56.667 54.840 0.073 0.000 0.752 164 L CB -0.777 41.292 42.059 0.017 0.000 0.896 164 L HN 0.011 nan 8.230 nan 0.000 0.433 165 K N -1.203 119.256 120.400 0.098 0.000 2.097 165 K HA -0.217 4.102 4.320 -0.001 0.000 0.205 165 K C 2.065 178.729 176.600 0.107 0.000 1.050 165 K CA 1.442 57.789 56.287 0.100 0.000 0.938 165 K CB -0.236 32.337 32.500 0.121 0.000 0.718 165 K HN 0.297 nan 8.250 nan 0.000 0.442 166 H N -0.151 118.938 119.070 0.032 0.000 2.448 166 H HA 0.061 4.616 4.556 -0.002 0.000 0.292 166 H C -0.291 175.073 175.328 0.060 0.000 1.035 166 H CA 0.963 57.019 56.048 0.013 0.000 1.349 166 H CB 0.649 30.366 29.762 -0.074 0.000 1.425 166 H HN -0.114 nan 8.280 nan 0.000 0.539 167 T N 1.720 116.350 114.554 0.126 0.000 3.198 167 T HA 0.162 4.511 4.350 -0.001 0.000 0.352 167 T C -2.223 172.521 174.700 0.074 0.000 1.197 167 T CA -1.063 61.098 62.100 0.102 0.000 1.427 167 T CB 1.457 70.478 68.868 0.256 0.000 0.983 167 T HN 0.095 nan 8.240 nan 0.000 0.560 168 P HA -0.180 nan 4.420 nan 0.000 0.217 168 P C 1.570 178.884 177.300 0.024 0.000 1.148 168 P CA 1.041 64.157 63.100 0.027 0.000 0.834 168 P CB 0.222 31.930 31.700 0.013 0.000 0.783 169 E N -0.321 119.892 120.200 0.020 0.000 2.494 169 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 169 E C 1.687 178.295 176.600 0.014 0.000 1.074 169 E CA 0.062 56.470 56.400 0.013 0.000 0.867 169 E CB -1.032 28.671 29.700 0.006 0.000 0.924 169 E HN 0.200 nan 8.360 nan 0.000 0.502 170 L N 0.536 121.774 121.223 0.026 0.000 1.997 170 L HA -0.209 4.131 4.340 -0.001 0.000 0.216 170 L C 1.685 178.559 176.870 0.007 0.000 1.074 170 L CA 1.583 56.434 54.840 0.018 0.000 0.763 170 L CB -0.280 41.807 42.059 0.047 0.000 0.890 170 L HN 0.175 nan 8.230 nan 0.000 0.434 171 L N -0.004 121.224 121.223 0.009 0.000 2.653 171 L HA 0.069 4.409 4.340 -0.001 0.000 0.231 171 L C 1.945 178.816 176.870 0.002 0.000 1.153 171 L CA 0.506 55.349 54.840 0.006 0.000 0.933 171 L CB -0.837 41.224 42.059 0.003 0.000 1.175 171 L HN 0.346 nan 8.230 nan 0.000 0.473 172 K N 0.411 120.813 120.400 0.002 0.000 2.127 172 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 172 K C 0.160 176.759 176.600 -0.001 0.000 1.047 172 K CA 1.956 58.243 56.287 0.001 0.000 0.927 172 K CB 0.020 32.520 32.500 0.001 0.000 0.716 172 K HN 0.318 nan 8.250 nan 0.000 0.450 173 D N -0.058 120.342 120.400 0.000 0.000 2.368 173 D HA 0.093 4.732 4.640 -0.001 0.000 0.218 173 D C -0.322 175.978 176.300 0.001 0.000 1.112 173 D CA -0.029 53.972 54.000 0.001 0.000 0.834 173 D CB 0.057 40.859 40.800 0.003 0.000 0.953 173 D HN 0.145 nan 8.370 nan 0.000 0.505 174 C N 2.409 121.708 119.300 -0.001 0.000 3.003 174 C HA 0.237 4.696 4.460 -0.001 0.000 0.241 174 C C -1.095 173.885 174.990 -0.017 0.000 1.224 174 C CA -1.333 57.682 59.018 -0.005 0.000 1.560 174 C CB 1.133 28.876 27.740 0.006 0.000 1.768 174 C HN 0.125 nan 8.230 nan 0.000 0.440 175 P HA -0.087 nan 4.420 nan 0.000 0.219 175 P C 1.317 178.589 177.300 -0.047 0.000 1.150 175 P CA 1.408 64.491 63.100 -0.029 0.000 0.814 175 P CB 0.497 32.182 31.700 -0.026 0.000 0.787 176 K N -0.404 119.959 120.400 -0.063 0.000 2.155 176 K HA 0.021 4.340 4.320 -0.001 0.000 0.203 176 K C 2.073 178.596 176.600 -0.129 0.000 1.052 176 K CA 0.797 57.023 56.287 -0.102 0.000 0.948 176 K CB -0.920 31.509 32.500 -0.117 0.000 0.728 176 K HN 0.094 nan 8.250 nan 0.000 0.448 177 I N 0.237 120.749 120.570 -0.097 0.000 2.233 177 I HA -0.171 3.998 4.170 -0.001 0.000 0.243 177 I C 2.264 178.350 176.117 -0.051 0.000 1.093 177 I CA 0.987 62.235 61.300 -0.086 0.000 1.380 177 I CB -1.313 36.679 38.000 -0.013 0.000 1.067 177 I HN -0.001 nan 8.210 nan 0.000 0.413 178 V N 1.640 121.533 119.914 -0.035 0.000 2.287 178 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 178 V C 2.646 178.730 176.094 -0.017 0.000 1.053 178 V CA 2.222 64.511 62.300 -0.018 0.000 1.027 178 V CB -1.033 30.783 31.823 -0.011 0.000 0.646 178 V HN 0.310 nan 8.190 nan 0.000 0.447 179 A N -0.045 122.751 122.820 -0.041 0.000 1.972 179 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 179 A C 2.185 179.736 177.584 -0.054 0.000 1.169 179 A CA 2.163 54.172 52.037 -0.048 0.000 0.635 179 A CB -0.694 18.266 19.000 -0.067 0.000 0.810 179 A HN 0.762 nan 8.150 nan 0.000 0.446 180 L N -0.542 120.635 121.223 -0.078 0.000 2.131 180 L HA 0.004 4.343 4.340 -0.001 0.000 0.206 180 L C 2.375 179.273 176.870 0.048 0.000 1.087 180 L CA 1.470 56.264 54.840 -0.078 0.000 0.767 180 L CB -0.344 41.605 42.059 -0.183 0.000 0.917 180 L HN 0.302 nan 8.230 nan 0.000 0.441 181 R N -0.237 120.307 120.500 0.073 0.000 2.120 181 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 181 R C 2.257 178.721 176.300 0.273 0.000 1.123 181 R CA 1.564 57.785 56.100 0.202 0.000 0.975 181 R CB -0.387 29.961 30.300 0.080 0.000 0.866 181 R HN 0.376 nan 8.270 nan 0.000 0.446 182 K N 1.331 121.822 120.400 0.151 0.000 2.062 182 K HA -0.159 4.160 4.320 -0.001 0.000 0.205 182 K C 2.234 178.893 176.600 0.098 0.000 1.051 182 K CA 1.100 57.464 56.287 0.128 0.000 0.941 182 K CB -0.006 32.537 32.500 0.071 0.000 0.719 182 K HN -0.009 nan 8.250 nan 0.000 0.440 183 R N 0.604 121.140 120.500 0.060 0.000 2.097 183 R HA -0.160 4.179 4.340 -0.001 0.000 0.236 183 R C 2.070 178.436 176.300 0.110 0.000 1.135 183 R CA 2.091 58.216 56.100 0.041 0.000 0.934 183 R CB -0.518 29.754 30.300 -0.048 0.000 0.846 183 R HN 0.103 nan 8.270 nan 0.000 0.431 184 V N 1.188 121.206 119.914 0.174 0.000 2.255 184 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 184 V C 2.479 178.643 176.094 0.117 0.000 1.051 184 V CA 2.085 64.513 62.300 0.214 0.000 1.018 184 V CB -0.914 31.086 31.823 0.295 0.000 0.641 184 V HN 0.629 nan 8.190 nan 0.000 0.445 185 A N -0.988 121.881 122.820 0.083 0.000 2.131 185 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 185 A C 2.046 179.622 177.584 -0.014 0.000 1.158 185 A CA 1.710 53.719 52.037 -0.046 0.000 0.665 185 A CB -0.405 18.597 19.000 0.004 0.000 0.795 185 A HN 0.694 nan 8.150 nan 0.000 0.460 186 E N -1.620 118.595 120.200 0.025 0.000 2.476 186 E HA 0.087 4.437 4.350 -0.001 0.000 0.199 186 E C -0.358 176.254 176.600 0.020 0.000 1.021 186 E CA -0.510 55.902 56.400 0.020 0.000 0.907 186 E CB 0.125 29.843 29.700 0.030 0.000 0.974 186 E HN 0.471 nan 8.360 nan 0.000 0.489 187 C N 3.367 122.687 119.300 0.033 0.000 2.638 187 C HA -0.003 4.456 4.460 -0.001 0.000 0.410 187 C C -0.693 174.292 174.990 -0.009 0.000 1.404 187 C CA -1.248 57.788 59.018 0.029 0.000 1.651 187 C CB 0.493 28.261 27.740 0.046 0.000 2.495 187 C HN 0.341 nan 8.230 nan 0.000 0.606 188 P HA -0.190 nan 4.420 nan 0.000 0.216 188 P C 1.296 178.572 177.300 -0.039 0.000 1.150 188 P CA 1.687 64.772 63.100 -0.025 0.000 0.843 188 P CB 0.046 31.733 31.700 -0.022 0.000 0.787 189 K N -0.593 119.780 120.400 -0.046 0.000 2.026 189 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 189 K C 2.240 178.797 176.600 -0.072 0.000 1.048 189 K CA 1.234 57.484 56.287 -0.062 0.000 0.929 189 K CB -0.817 31.637 32.500 -0.077 0.000 0.713 189 K HN 0.231 nan 8.250 nan 0.000 0.439 190 I N 1.108 121.620 120.570 -0.098 0.000 2.406 190 I HA -0.146 4.024 4.170 -0.001 0.000 0.249 190 I C 2.436 178.472 176.117 -0.135 0.000 1.122 190 I CA 0.888 62.082 61.300 -0.177 0.000 1.431 190 I CB -0.415 37.464 38.000 -0.203 0.000 1.087 190 I HN 0.051 nan 8.210 nan 0.000 0.424 191 A N 0.544 123.310 122.820 -0.090 0.000 1.902 191 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 191 A C 2.530 180.068 177.584 -0.076 0.000 1.181 191 A CA 1.873 53.864 52.037 -0.076 0.000 0.623 191 A CB -1.062 17.911 19.000 -0.045 0.000 0.818 191 A HN 0.386 nan 8.150 nan 0.000 0.443 192 A N -1.061 121.725 122.820 -0.057 0.000 1.851 192 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 192 A C 2.159 179.706 177.584 -0.061 0.000 1.195 192 A CA 1.820 53.826 52.037 -0.051 0.000 0.622 192 A CB -1.115 17.863 19.000 -0.036 0.000 0.831 192 A HN 0.811 nan 8.150 nan 0.000 0.444 193 Y N 0.395 120.605 120.300 -0.150 0.000 2.114 193 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 193 Y C 1.974 177.783 175.900 -0.151 0.000 1.165 193 Y CA 1.982 59.984 58.100 -0.165 0.000 1.148 193 Y CB -0.346 37.968 38.460 -0.243 0.000 0.972 193 Y HN 0.212 nan 8.280 nan 0.000 0.504 194 L N 0.139 121.127 121.223 -0.390 0.000 2.275 194 L HA -0.162 4.177 4.340 -0.001 0.000 0.215 194 L C 2.261 178.975 176.870 -0.259 0.000 1.119 194 L CA 1.535 56.154 54.840 -0.368 0.000 0.790 194 L CB -0.382 41.562 42.059 -0.190 0.000 0.919 194 L HN 0.202 nan 8.230 nan 0.000 0.443 195 K N 0.822 121.099 120.400 -0.206 0.000 2.137 195 K HA -0.142 4.177 4.320 -0.001 0.000 0.202 195 K C 2.119 178.629 176.600 -0.149 0.000 1.052 195 K CA 1.034 57.240 56.287 -0.135 0.000 0.961 195 K CB -0.006 32.440 32.500 -0.091 0.000 0.741 195 K HN 0.027 nan 8.250 nan 0.000 0.452 196 K N 1.173 121.456 120.400 -0.195 0.000 2.296 196 K HA -0.055 4.265 4.320 -0.001 0.000 0.200 196 K C 0.429 176.912 176.600 -0.196 0.000 1.048 196 K CA 0.173 56.358 56.287 -0.170 0.000 0.966 196 K CB -0.091 32.323 32.500 -0.144 0.000 0.754 196 K HN 0.049 nan 8.250 nan 0.000 0.466 197 R N 2.367 122.673 120.500 -0.323 0.000 2.594 197 R HA 0.158 4.497 4.340 -0.001 0.000 0.272 197 R C -2.327 173.895 176.300 -0.129 0.000 1.074 197 R CA -1.206 54.726 56.100 -0.280 0.000 1.105 197 R CB -0.210 29.746 30.300 -0.574 0.000 1.008 197 R HN -0.072 nan 8.270 nan 0.000 0.472 198 P HA 0.002 nan 4.420 nan 0.000 0.268 198 P C -0.907 176.384 177.300 -0.015 0.000 1.208 198 P CA -0.319 62.767 63.100 -0.024 0.000 0.777 198 P CB 0.449 32.151 31.700 0.004 0.000 0.875 199 V N 3.746 123.651 119.914 -0.015 0.000 2.334 199 V HA 0.356 4.476 4.120 -0.001 0.000 0.267 199 V C 0.625 176.707 176.094 -0.019 0.000 1.040 199 V CA -0.019 62.277 62.300 -0.007 0.000 0.866 199 V CB 0.048 31.867 31.823 -0.007 0.000 1.019 199 V HN 0.480 nan 8.190 nan 0.000 0.468 200 R N 2.358 122.847 120.500 -0.018 0.000 2.892 200 R HA 0.506 4.845 4.340 -0.001 0.000 0.265 200 R C 0.457 176.696 176.300 -0.103 0.000 1.025 200 R CA -0.584 55.469 56.100 -0.078 0.000 0.982 200 R CB 1.561 31.837 30.300 -0.041 0.000 1.185 200 R HN 0.531 nan 8.270 nan 0.000 0.484 201 D N 0.312 120.552 120.400 -0.267 0.000 2.240 201 D HA 0.110 4.749 4.640 -0.001 0.000 0.206 201 D C -0.074 176.208 176.300 -0.029 0.000 0.963 201 D CA 1.230 55.110 54.000 -0.200 0.000 0.863 201 D CB 0.243 40.877 40.800 -0.277 0.000 0.973 201 D HN 0.283 nan 8.370 nan 0.000 0.501 202 F N 0.000 120.013 119.950 0.106 0.000 2.286 202 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 202 F CA 0.000 58.080 58.000 0.134 0.000 1.383 202 F CB 0.000 39.066 39.000 0.109 0.000 1.145 202 F HN 0.000 nan 8.300 nan 0.000 0.574