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 3d4v_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD E 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.212 176.300 -0.147 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 Y N 0.796 121.114 120.300 0.030 0.000 2.392 2 Y HA 0.843 5.393 4.550 0.001 0.000 0.323 2 Y C 1.015 176.885 175.900 -0.051 0.000 1.291 2 Y CA -0.046 58.053 58.100 -0.002 0.000 1.345 2 Y CB 1.526 39.990 38.460 0.007 0.000 1.320 2 Y HN 0.572 nan 8.280 nan 0.000 0.518 3 T N 2.029 116.635 114.554 0.087 0.000 2.956 3 T HA 0.686 5.036 4.350 0.001 0.000 0.312 3 T C -1.672 172.998 174.700 -0.050 0.000 1.151 3 T CA -0.656 61.376 62.100 -0.113 0.000 1.024 3 T CB 0.427 69.091 68.868 -0.340 0.000 1.140 3 T HN 0.544 nan 8.240 nan 0.000 0.473 4 L N 3.741 124.939 121.223 -0.042 0.000 2.354 4 L HA 0.633 4.973 4.340 0.001 0.000 0.264 4 L C 0.310 177.198 176.870 0.029 0.000 1.008 4 L CA -1.194 53.661 54.840 0.026 0.000 0.819 4 L CB 2.344 44.459 42.059 0.094 0.000 1.339 4 L HN 0.692 nan 8.230 nan 0.000 0.420 5 N N 0.307 119.036 118.700 0.048 0.000 2.477 5 N HA 0.615 5.355 4.740 0.001 0.000 0.284 5 N C -1.657 173.974 175.510 0.201 0.000 1.182 5 N CA -0.600 52.465 53.050 0.025 0.000 0.949 5 N CB 1.848 40.328 38.487 -0.012 0.000 1.204 5 N HN 0.507 nan 8.380 nan 0.000 0.526 6 W N 0.499 121.851 121.300 0.086 0.000 3.256 6 W HA 0.340 5.001 4.660 0.001 0.000 0.324 6 W C -1.262 175.291 176.519 0.055 0.000 1.196 6 W CA -1.066 56.336 57.345 0.095 0.000 1.206 6 W CB 0.287 29.836 29.460 0.148 0.000 1.385 6 W HN 0.371 nan 8.180 nan 0.000 0.522 7 Q N 4.160 124.175 119.800 0.357 0.000 2.288 7 Q HA 0.621 4.961 4.340 0.001 0.000 0.254 7 Q C -2.494 173.674 176.000 0.280 0.000 0.932 7 Q CA -1.314 54.597 55.803 0.180 0.000 0.902 7 Q CB 1.598 30.382 28.738 0.077 0.000 1.203 7 Q HN 0.276 nan 8.270 nan 0.000 0.415 8 P HA 0.318 nan 4.420 nan 0.000 0.279 8 P C -2.569 174.730 177.300 -0.002 0.000 1.252 8 P CA -1.344 61.781 63.100 0.042 0.000 0.811 8 P CB 0.649 32.183 31.700 -0.277 0.000 1.035 9 P HA 0.217 nan 4.420 nan 0.000 0.278 9 P C -1.628 175.667 177.300 -0.009 0.000 1.266 9 P CA -0.151 62.968 63.100 0.032 0.000 0.807 9 P CB 0.680 32.376 31.700 -0.007 0.000 1.094 10 Y N 0.226 120.433 120.300 -0.155 0.000 2.344 10 Y HA 0.187 4.737 4.550 0.001 0.000 0.328 10 Y C -0.496 175.115 175.900 -0.481 0.000 1.067 10 Y CA -1.024 56.766 58.100 -0.517 0.000 1.247 10 Y CB 0.678 38.457 38.460 -1.135 0.000 1.113 10 Y HN 0.257 nan 8.280 nan 0.000 0.465 11 D N 4.861 125.073 120.400 -0.314 0.000 2.441 11 D HA -0.051 4.589 4.640 0.001 0.000 0.243 11 D C 0.461 176.764 176.300 0.004 0.000 1.257 11 D CA 0.344 54.291 54.000 -0.088 0.000 1.027 11 D CB 0.158 40.891 40.800 -0.112 0.000 1.084 11 D HN 0.752 nan 8.370 nan 0.000 0.514 12 W N 1.834 123.282 121.300 0.246 0.000 2.388 12 W HA -0.172 4.489 4.660 0.001 0.000 0.294 12 W C 2.783 179.405 176.519 0.172 0.000 1.212 12 W CA 0.670 58.135 57.345 0.200 0.000 1.271 12 W CB -0.430 29.047 29.460 0.028 0.000 1.126 12 W HN 0.313 nan 8.180 nan 0.000 0.535 13 S N -0.366 115.544 115.700 0.350 0.000 2.359 13 S HA -0.314 4.156 4.470 0.001 0.000 0.223 13 S C 1.568 176.307 174.600 0.232 0.000 1.039 13 S CA 1.963 60.316 58.200 0.256 0.000 1.042 13 S CB -0.804 62.526 63.200 0.216 0.000 0.915 13 S HN 0.433 nan 8.310 nan 0.000 0.439 14 W N 1.156 122.490 121.300 0.058 0.000 2.354 14 W HA -0.140 4.520 4.660 0.001 0.000 0.315 14 W C 2.346 178.859 176.519 -0.010 0.000 1.206 14 W CA 2.059 59.409 57.345 0.009 0.000 1.290 14 W CB -0.680 28.723 29.460 -0.094 0.000 1.152 14 W HN 0.379 nan 8.180 nan 0.000 0.489 15 M N 0.592 120.325 119.600 0.220 0.000 2.115 15 M HA -0.250 4.230 4.480 0.001 0.000 0.258 15 M C 2.112 178.439 176.300 0.045 0.000 1.071 15 M CA 2.179 57.515 55.300 0.060 0.000 1.100 15 M CB -1.299 31.392 32.600 0.151 0.000 1.292 15 M HN 0.155 nan 8.290 nan 0.000 0.415 16 L N -0.806 120.548 121.223 0.219 0.000 1.989 16 L HA -0.176 4.165 4.340 0.001 0.000 0.211 16 L C 2.523 179.455 176.870 0.103 0.000 1.071 16 L CA 1.553 56.529 54.840 0.227 0.000 0.749 16 L CB -1.789 40.426 42.059 0.260 0.000 0.890 16 L HN 0.606 nan 8.230 nan 0.000 0.431 17 G N -0.177 108.648 108.800 0.041 0.000 2.513 17 G HA2 -0.380 3.581 3.960 0.001 0.000 0.219 17 G HA3 -0.380 3.581 3.960 0.001 0.000 0.219 17 G C 1.474 176.332 174.900 -0.071 0.000 1.160 17 G CA 1.145 46.238 45.100 -0.012 0.000 0.767 17 G HN 0.340 nan 8.290 nan 0.000 0.571 18 F N 1.091 120.785 119.950 -0.427 0.000 2.134 18 F HA 0.081 4.608 4.527 0.001 0.000 0.299 18 F C 2.433 178.084 175.800 -0.248 0.000 1.097 18 F CA 1.074 58.764 58.000 -0.518 0.000 1.264 18 F CB -0.189 38.145 39.000 -1.109 0.000 1.001 18 F HN 0.060 nan 8.300 nan 0.000 0.479 19 L N -0.345 120.977 121.223 0.164 0.000 2.093 19 L HA -0.141 4.200 4.340 0.001 0.000 0.208 19 L C 2.788 179.718 176.870 0.099 0.000 1.085 19 L CA 0.932 55.871 54.840 0.164 0.000 0.755 19 L CB -1.239 40.914 42.059 0.156 0.000 0.904 19 L HN 0.255 nan 8.230 nan 0.000 0.435 20 A N 0.549 123.413 122.820 0.073 0.000 1.849 20 A HA -0.280 4.041 4.320 0.001 0.000 0.217 20 A C 2.579 180.152 177.584 -0.019 0.000 1.202 20 A CA 2.145 54.207 52.037 0.041 0.000 0.629 20 A CB -0.989 18.026 19.000 0.024 0.000 0.834 20 A HN 0.397 nan 8.150 nan 0.000 0.447 21 A N -0.165 122.608 122.820 -0.080 0.000 1.915 21 A HA -0.262 4.058 4.320 0.001 0.000 0.220 21 A C 2.161 179.675 177.584 -0.117 0.000 1.198 21 A CA 2.003 53.970 52.037 -0.118 0.000 0.647 21 A CB -0.529 18.359 19.000 -0.187 0.000 0.825 21 A HN 0.619 nan 8.150 nan 0.000 0.456 22 R N -0.444 119.969 120.500 -0.145 0.000 2.317 22 R HA 0.361 4.701 4.340 0.001 0.000 0.208 22 R C 0.658 176.962 176.300 0.007 0.000 0.914 22 R CA 0.264 56.309 56.100 -0.091 0.000 1.060 22 R CB -0.224 29.988 30.300 -0.148 0.000 1.015 22 R HN 0.430 nan 8.270 nan 0.000 0.498 23 A N 1.656 124.495 122.820 0.032 0.000 2.522 23 A HA 0.162 4.482 4.320 0.001 0.000 0.256 23 A C 0.349 177.970 177.584 0.062 0.000 1.086 23 A CA -0.079 52.006 52.037 0.080 0.000 0.763 23 A CB 0.299 19.347 19.000 0.079 0.000 1.024 23 A HN 0.025 nan 8.150 nan 0.000 0.502 24 V N 3.814 123.783 119.914 0.093 0.000 2.461 24 V HA 0.148 4.269 4.120 0.001 0.000 0.275 24 V C 1.134 177.271 176.094 0.072 0.000 1.047 24 V CA -0.095 62.257 62.300 0.086 0.000 0.955 24 V CB 1.254 33.159 31.823 0.136 0.000 0.988 24 V HN 0.978 nan 8.190 nan 0.000 0.471 25 S N 3.692 119.416 115.700 0.040 0.000 2.558 25 S HA 0.198 4.669 4.470 0.001 0.000 0.288 25 S C 1.202 175.819 174.600 0.029 0.000 1.318 25 S CA 0.744 58.958 58.200 0.022 0.000 1.056 25 S CB 0.220 63.421 63.200 0.003 0.000 0.853 25 S HN 1.117 nan 8.310 nan 0.000 0.505 26 S N 1.294 116.999 115.700 0.008 0.000 1.860 26 S HA -0.178 4.293 4.470 0.001 0.000 0.241 26 S C 1.036 175.705 174.600 0.114 0.000 1.007 26 S CA 1.205 59.405 58.200 0.001 0.000 1.412 26 S CB -1.371 61.840 63.200 0.017 0.000 1.757 26 S HN 0.576 nan 8.310 nan 0.000 0.547 27 V N 1.167 121.178 119.914 0.161 0.000 2.581 27 V HA 0.190 4.310 4.120 0.001 0.000 0.240 27 V C 0.689 176.929 176.094 0.244 0.000 1.054 27 V CA 1.165 63.610 62.300 0.242 0.000 1.076 27 V CB -0.036 31.912 31.823 0.210 0.000 0.748 27 V HN 0.488 nan 8.190 nan 0.000 0.474 28 E N -0.065 120.225 120.200 0.151 0.000 2.199 28 E HA 0.529 4.880 4.350 0.001 0.000 0.269 28 E C -1.107 175.495 176.600 0.002 0.000 0.899 28 E CA -0.296 56.121 56.400 0.028 0.000 0.772 28 E CB 1.976 31.706 29.700 0.051 0.000 1.155 28 E HN 0.078 nan 8.360 nan 0.000 0.408 29 T N 1.928 116.421 114.554 -0.102 0.000 2.912 29 T HA 0.276 4.627 4.350 0.001 0.000 0.326 29 T C -0.636 173.913 174.700 -0.252 0.000 1.080 29 T CA -0.516 61.537 62.100 -0.078 0.000 1.000 29 T CB 0.611 69.537 68.868 0.097 0.000 1.008 29 T HN 0.129 nan 8.240 nan 0.000 0.473 30 V N 3.089 122.912 119.914 -0.152 0.000 2.370 30 V HA 0.848 4.968 4.120 0.001 0.000 0.279 30 V C 0.198 176.176 176.094 -0.193 0.000 1.029 30 V CA -0.631 61.612 62.300 -0.096 0.000 0.870 30 V CB 1.090 32.981 31.823 0.113 0.000 0.984 30 V HN 1.000 nan 8.190 nan 0.000 0.451 31 A N 2.769 125.367 122.820 -0.370 0.000 2.454 31 A HA 0.660 4.981 4.320 0.001 0.000 0.302 31 A C 0.653 178.153 177.584 -0.140 0.000 1.079 31 A CA -0.395 51.460 52.037 -0.304 0.000 0.731 31 A CB 1.217 19.906 19.000 -0.519 0.000 1.299 31 A HN 0.899 nan 8.150 nan 0.000 0.413 32 D N 0.491 120.874 120.400 -0.029 0.000 2.322 32 D HA -0.214 4.426 4.640 0.001 0.000 0.210 32 D C 1.200 177.531 176.300 0.051 0.000 0.983 32 D CA 2.051 56.072 54.000 0.034 0.000 0.902 32 D CB -0.071 40.758 40.800 0.048 0.000 0.905 32 D HN 0.507 nan 8.370 nan 0.000 0.483 33 S N -2.355 113.381 115.700 0.061 0.000 2.733 33 S HA 0.261 4.731 4.470 0.001 0.000 0.247 33 S C -0.077 174.614 174.600 0.151 0.000 1.043 33 S CA -0.638 57.619 58.200 0.094 0.000 1.066 33 S CB -0.341 62.937 63.200 0.129 0.000 1.045 33 S HN 0.551 nan 8.310 nan 0.000 0.586 34 Y N -1.599 118.702 120.300 0.002 0.000 2.702 34 Y HA 0.726 5.276 4.550 0.001 0.000 0.336 34 Y C -1.848 174.134 175.900 0.138 0.000 1.203 34 Y CA -2.188 55.919 58.100 0.011 0.000 1.072 34 Y CB 0.382 38.834 38.460 -0.013 0.000 1.327 34 Y HN 0.083 nan 8.280 nan 0.000 0.456 35 Y N 1.774 122.117 120.300 0.072 0.000 2.425 35 Y HA 0.898 5.448 4.550 0.001 0.000 0.344 35 Y C -1.393 174.655 175.900 0.246 0.000 0.969 35 Y CA -0.770 57.390 58.100 0.100 0.000 1.052 35 Y CB 1.914 40.554 38.460 0.300 0.000 1.215 35 Y HN 1.121 nan 8.280 nan 0.000 0.451 36 A N 6.635 129.280 122.820 -0.292 0.000 2.459 36 A HA 0.852 5.173 4.320 0.001 0.000 0.296 36 A C -1.535 175.804 177.584 -0.408 0.000 1.039 36 A CA -0.919 51.032 52.037 -0.143 0.000 0.698 36 A CB 1.390 20.455 19.000 0.108 0.000 1.261 36 A HN 0.921 nan 8.150 nan 0.000 0.405 37 R N 0.369 120.665 120.500 -0.340 0.000 2.739 37 R HA 0.765 5.105 4.340 0.001 0.000 0.271 37 R C -0.148 175.973 176.300 -0.298 0.000 1.010 37 R CA -0.075 55.849 56.100 -0.293 0.000 0.897 37 R CB 1.185 31.421 30.300 -0.108 0.000 1.236 37 R HN 0.977 nan 8.270 nan 0.000 0.466 38 S N 1.164 116.735 115.700 -0.215 0.000 2.589 38 S HA 0.462 4.933 4.470 0.001 0.000 0.265 38 S C -0.109 174.506 174.600 0.024 0.000 1.342 38 S CA -0.453 57.686 58.200 -0.101 0.000 1.005 38 S CB 0.770 64.028 63.200 0.098 0.000 0.909 38 S HN 0.578 nan 8.310 nan 0.000 0.555 39 L N 0.333 121.592 121.223 0.061 0.000 2.591 39 L HA 0.710 5.051 4.340 0.001 0.000 0.257 39 L C -1.049 175.894 176.870 0.123 0.000 0.935 39 L CA -0.167 54.733 54.840 0.100 0.000 0.873 39 L CB 1.442 43.550 42.059 0.082 0.000 1.397 39 L HN 1.172 nan 8.230 nan 0.000 0.414 40 A N 3.535 126.438 122.820 0.139 0.000 2.371 40 A HA 0.836 5.157 4.320 0.001 0.000 0.311 40 A C -1.388 176.282 177.584 0.143 0.000 1.068 40 A CA -0.480 51.646 52.037 0.147 0.000 0.744 40 A CB 1.883 20.974 19.000 0.151 0.000 1.239 40 A HN 0.671 nan 8.150 nan 0.000 0.435 41 V N 3.066 123.079 119.914 0.165 0.000 2.313 41 V HA 0.597 4.717 4.120 0.001 0.000 0.262 41 V C 1.003 177.211 176.094 0.189 0.000 1.011 41 V CA 0.486 62.880 62.300 0.158 0.000 0.858 41 V CB -0.628 31.280 31.823 0.143 0.000 1.104 41 V HN 2.137 nan 8.190 nan 0.000 0.456 42 G N 3.695 112.576 108.800 0.135 0.000 2.588 42 G HA2 -0.295 3.666 3.960 0.001 0.000 0.273 42 G HA3 -0.295 3.666 3.960 0.001 0.000 0.273 42 G C 0.616 175.554 174.900 0.064 0.000 1.211 42 G CA 0.673 45.834 45.100 0.101 0.000 0.958 42 G HN 0.591 nan 8.290 nan 0.000 0.543 43 E N 0.176 120.370 120.200 -0.009 0.000 2.472 43 E HA 0.319 4.670 4.350 0.001 0.000 0.196 43 E C 0.111 176.616 176.600 -0.158 0.000 1.033 43 E CA -0.096 56.237 56.400 -0.112 0.000 0.886 43 E CB 0.009 29.582 29.700 -0.211 0.000 0.944 43 E HN 0.427 nan 8.360 nan 0.000 0.492 44 Y N 0.981 121.314 120.300 0.055 0.000 2.486 44 Y HA 0.318 4.869 4.550 0.001 0.000 0.348 44 Y C 0.302 176.246 175.900 0.073 0.000 1.000 44 Y CA -0.021 58.116 58.100 0.061 0.000 1.253 44 Y CB 0.564 39.057 38.460 0.055 0.000 1.140 44 Y HN -0.249 nan 8.280 nan 0.000 0.526 45 R N 1.639 122.258 120.500 0.199 0.000 2.803 45 R HA 0.859 5.200 4.340 0.001 0.000 0.276 45 R C 0.073 176.485 176.300 0.187 0.000 0.978 45 R CA -0.761 55.442 56.100 0.171 0.000 0.939 45 R CB 2.228 32.611 30.300 0.138 0.000 1.179 45 R HN 0.818 nan 8.270 nan 0.000 0.472 46 G N -0.026 108.878 108.800 0.173 0.000 2.485 46 G HA2 0.362 4.322 3.960 0.001 0.000 0.182 46 G HA3 0.362 4.322 3.960 0.001 0.000 0.182 46 G C -1.777 173.169 174.900 0.077 0.000 1.172 46 G CA -0.388 44.833 45.100 0.201 0.000 0.996 46 G HN 0.380 nan 8.290 nan 0.000 0.496 47 V N 0.206 120.102 119.914 -0.031 0.000 2.777 47 V HA 0.593 4.714 4.120 0.001 0.000 0.306 47 V C -0.309 175.689 176.094 -0.160 0.000 1.112 47 V CA -0.625 61.532 62.300 -0.238 0.000 0.917 47 V CB 1.709 33.171 31.823 -0.603 0.000 1.018 47 V HN 0.773 nan 8.190 nan 0.000 0.426 48 V N 2.688 122.530 119.914 -0.120 0.000 2.617 48 V HA 0.667 4.788 4.120 0.001 0.000 0.298 48 V C 0.246 176.337 176.094 -0.005 0.000 1.048 48 V CA -0.313 61.985 62.300 -0.003 0.000 0.964 48 V CB 1.830 33.710 31.823 0.095 0.000 1.004 48 V HN 0.943 nan 8.190 nan 0.000 0.466 49 T N 3.110 117.703 114.554 0.064 0.000 3.135 49 T HA 0.522 4.873 4.350 0.001 0.000 0.357 49 T C -0.070 174.714 174.700 0.139 0.000 1.112 49 T CA -0.163 61.993 62.100 0.094 0.000 1.290 49 T CB 0.869 69.734 68.868 -0.005 0.000 1.018 49 T HN 0.992 nan 8.240 nan 0.000 0.527 50 A N 3.101 126.051 122.820 0.217 0.000 2.388 50 A HA 0.785 5.105 4.320 0.001 0.000 0.257 50 A C 0.044 177.652 177.584 0.039 0.000 1.095 50 A CA -0.288 51.811 52.037 0.103 0.000 0.791 50 A CB -0.007 19.014 19.000 0.036 0.000 1.029 50 A HN 0.849 nan 8.150 nan 0.000 0.489 51 I N 4.324 124.861 120.570 -0.054 0.000 2.649 51 I HA 0.220 4.390 4.170 0.001 0.000 0.275 51 I C -2.357 173.633 176.117 -0.212 0.000 1.153 51 I CA -1.676 59.567 61.300 -0.095 0.000 1.069 51 I CB 1.906 39.878 38.000 -0.047 0.000 1.227 51 I HN 0.490 nan 8.210 nan 0.000 0.505 52 P HA -0.042 nan 4.420 nan 0.000 0.264 52 P C -0.662 176.486 177.300 -0.253 0.000 1.183 52 P CA 0.280 62.962 63.100 -0.697 0.000 0.763 52 P CB 1.142 31.508 31.700 -2.223 0.000 0.807 53 D N 2.634 123.070 120.400 0.059 0.000 2.590 53 D HA 0.209 4.850 4.640 0.001 0.000 0.280 53 D C 1.449 177.840 176.300 0.152 0.000 1.197 53 D CA -0.404 53.636 54.000 0.066 0.000 0.967 53 D CB -0.675 40.202 40.800 0.129 0.000 0.987 53 D HN 0.192 nan 8.370 nan 0.000 0.508 54 I N 1.066 121.778 120.570 0.236 0.000 2.462 54 I HA -0.346 3.824 4.170 0.001 0.000 0.259 54 I C 2.217 178.498 176.117 0.273 0.000 1.156 54 I CA 1.041 62.593 61.300 0.420 0.000 1.417 54 I CB -0.248 37.944 38.000 0.321 0.000 1.088 54 I HN 0.382 nan 8.210 nan 0.000 0.442 55 A N 0.782 123.666 122.820 0.107 0.000 1.832 55 A HA -0.151 4.170 4.320 0.001 0.000 0.214 55 A C 2.085 179.601 177.584 -0.114 0.000 1.200 55 A CA 1.294 53.340 52.037 0.014 0.000 0.610 55 A CB -0.325 18.667 19.000 -0.013 0.000 0.842 55 A HN 0.271 nan 8.150 nan 0.000 0.444 56 R N 0.013 120.430 120.500 -0.138 0.000 3.351 56 R HA 0.219 4.559 4.340 0.001 0.000 0.296 56 R C -0.674 175.412 176.300 -0.357 0.000 1.427 56 R CA -0.416 55.532 56.100 -0.254 0.000 1.257 56 R CB -1.923 28.296 30.300 -0.136 0.000 1.378 56 R HN 0.735 nan 8.270 nan 0.000 0.610 57 H N -0.870 117.902 119.070 -0.496 0.000 2.207 57 H HA -0.208 4.349 4.556 0.001 0.000 0.325 57 H C -0.570 173.999 175.328 -1.264 0.000 0.959 57 H CA 1.069 56.425 56.048 -1.154 0.000 1.085 57 H CB -0.765 28.549 29.762 -0.747 0.000 1.582 57 H HN 0.257 nan 8.280 nan 0.000 0.361 58 T N 1.101 115.057 114.554 -0.996 0.000 2.923 58 T HA 0.424 4.774 4.350 0.001 0.000 0.311 58 T C -0.864 173.806 174.700 -0.049 0.000 1.183 58 T CA -0.854 60.976 62.100 -0.450 0.000 1.020 58 T CB 2.071 70.759 68.868 -0.300 0.000 1.165 58 T HN 0.215 nan 8.240 nan 0.000 0.482 59 L N 3.609 124.891 121.223 0.097 0.000 2.353 59 L HA 0.543 4.883 4.340 0.001 0.000 0.270 59 L C -0.907 175.964 176.870 0.001 0.000 1.003 59 L CA -0.283 54.646 54.840 0.150 0.000 0.862 59 L CB 0.146 42.331 42.059 0.210 0.000 1.221 59 L HN 0.658 nan 8.230 nan 0.000 0.430 60 H N 5.040 124.101 119.070 -0.015 0.000 2.683 60 H HA 0.553 5.110 4.556 0.001 0.000 0.339 60 H C -0.490 174.853 175.328 0.024 0.000 1.081 60 H CA 0.436 56.487 56.048 0.004 0.000 1.432 60 H CB 0.780 30.524 29.762 -0.029 0.000 1.462 60 H HN 0.535 nan 8.280 nan 0.000 0.557 61 I N 2.395 123.069 120.570 0.174 0.000 2.478 61 I HA 0.184 4.354 4.170 0.001 0.000 0.287 61 I C -0.359 175.885 176.117 0.211 0.000 1.042 61 I CA -0.797 60.607 61.300 0.174 0.000 1.067 61 I CB 1.800 39.904 38.000 0.174 0.000 1.233 61 I HN 0.553 nan 8.210 nan 0.000 0.431 62 N N 6.468 125.252 118.700 0.141 0.000 2.443 62 N HA 0.690 5.430 4.740 0.001 0.000 0.295 62 N C -1.590 173.998 175.510 0.131 0.000 1.076 62 N CA -0.303 52.816 53.050 0.114 0.000 0.919 62 N CB 1.387 39.891 38.487 0.029 0.000 1.176 62 N HN 0.531 nan 8.380 nan 0.000 0.487 63 L N 1.334 122.657 121.223 0.166 0.000 2.362 63 L HA 0.451 4.791 4.340 0.001 0.000 0.271 63 L C 0.157 177.099 176.870 0.121 0.000 1.002 63 L CA -0.985 53.948 54.840 0.154 0.000 0.818 63 L CB 1.857 44.063 42.059 0.246 0.000 1.298 63 L HN 0.603 nan 8.230 nan 0.000 0.420 64 S N 1.477 117.241 115.700 0.107 0.000 2.593 64 S HA 0.264 4.734 4.470 0.001 0.000 0.269 64 S C 1.194 175.898 174.600 0.173 0.000 1.334 64 S CA 0.251 58.557 58.200 0.177 0.000 1.015 64 S CB 1.569 64.925 63.200 0.259 0.000 0.912 64 S HN 0.718 nan 8.310 nan 0.000 0.541 65 A N 3.442 126.367 122.820 0.175 0.000 2.070 65 A HA 0.136 4.456 4.320 0.001 0.000 0.220 65 A C 2.025 179.698 177.584 0.149 0.000 1.159 65 A CA 1.471 53.590 52.037 0.136 0.000 0.656 65 A CB -1.373 17.692 19.000 0.108 0.000 0.800 65 A HN 1.141 nan 8.150 nan 0.000 0.453 66 G N -1.042 107.865 108.800 0.180 0.000 2.708 66 G HA2 0.128 4.089 3.960 0.001 0.000 0.210 66 G HA3 0.128 4.089 3.960 0.001 0.000 0.210 66 G C 1.073 176.117 174.900 0.240 0.000 1.141 66 G CA 0.805 46.029 45.100 0.207 0.000 0.788 66 G HN 0.468 nan 8.290 nan 0.000 0.531 67 L N -0.917 120.404 121.223 0.164 0.000 3.039 67 L HA 0.233 4.574 4.340 0.001 0.000 0.269 67 L C 1.868 178.752 176.870 0.023 0.000 1.169 67 L CA -0.137 54.763 54.840 0.100 0.000 0.986 67 L CB 0.216 42.336 42.059 0.102 0.000 1.377 67 L HN -0.036 nan 8.230 nan 0.000 0.575 68 E N 1.213 121.453 120.200 0.066 0.000 2.147 68 E HA -0.209 4.142 4.350 0.001 0.000 0.199 68 E C -0.515 176.069 176.600 -0.028 0.000 1.005 68 E CA 1.547 57.991 56.400 0.073 0.000 0.810 68 E CB -1.171 28.584 29.700 0.091 0.000 0.736 68 E HN 0.413 nan 8.360 nan 0.000 0.460 69 P HA -0.115 nan 4.420 nan 0.000 0.216 69 P C 1.093 178.185 177.300 -0.347 0.000 1.150 69 P CA 1.236 64.145 63.100 -0.318 0.000 0.837 69 P CB 0.062 31.346 31.700 -0.694 0.000 0.786 70 V N -4.740 114.963 119.914 -0.351 0.000 2.894 70 V HA 0.599 4.719 4.120 0.001 0.000 0.373 70 V C 1.444 177.455 176.094 -0.140 0.000 1.286 70 V CA -0.009 62.156 62.300 -0.225 0.000 1.331 70 V CB -0.711 30.999 31.823 -0.189 0.000 1.415 70 V HN -0.052 nan 8.190 nan 0.000 0.585 71 A N 1.590 124.326 122.820 -0.140 0.000 1.892 71 A HA -0.038 4.283 4.320 0.001 0.000 0.218 71 A C 2.471 179.888 177.584 -0.278 0.000 1.188 71 A CA 2.493 54.395 52.037 -0.227 0.000 0.631 71 A CB -0.778 18.082 19.000 -0.233 0.000 0.822 71 A HN 1.199 nan 8.150 nan 0.000 0.447 72 A N -0.374 122.332 122.820 -0.190 0.000 1.842 72 A HA -0.267 4.054 4.320 0.001 0.000 0.217 72 A C 1.967 179.489 177.584 -0.103 0.000 1.206 72 A CA 1.925 53.876 52.037 -0.143 0.000 0.630 72 A CB -0.878 18.071 19.000 -0.085 0.000 0.839 72 A HN 0.626 nan 8.150 nan 0.000 0.447 73 E N -0.901 119.258 120.200 -0.069 0.000 2.049 73 E HA -0.247 4.103 4.350 0.001 0.000 0.198 73 E C 2.229 178.812 176.600 -0.029 0.000 1.007 73 E CA 1.537 57.918 56.400 -0.032 0.000 0.809 73 E CB -0.468 29.227 29.700 -0.009 0.000 0.749 73 E HN 0.689 nan 8.360 nan 0.000 0.450 74 C N 0.754 120.030 119.300 -0.039 0.000 2.349 74 C HA -0.213 4.248 4.460 0.001 0.000 0.274 74 C C 2.719 177.695 174.990 -0.023 0.000 1.178 74 C CA 0.783 59.790 59.018 -0.018 0.000 1.769 74 C CB -1.192 26.531 27.740 -0.028 0.000 2.047 74 C HN 0.447 nan 8.230 nan 0.000 0.448 75 L N 0.516 121.680 121.223 -0.098 0.000 2.129 75 L HA -0.243 4.098 4.340 0.001 0.000 0.212 75 L C 2.710 179.574 176.870 -0.009 0.000 1.087 75 L CA 1.622 56.412 54.840 -0.083 0.000 0.757 75 L CB -0.542 41.397 42.059 -0.200 0.000 0.896 75 L HN 0.464 nan 8.230 nan 0.000 0.434 76 A N -0.418 122.393 122.820 -0.014 0.000 1.930 76 A HA -0.135 4.186 4.320 0.001 0.000 0.215 76 A C 2.273 179.874 177.584 0.028 0.000 1.176 76 A CA 1.010 53.053 52.037 0.010 0.000 0.632 76 A CB -0.145 18.855 19.000 -0.001 0.000 0.819 76 A HN 0.292 nan 8.150 nan 0.000 0.445 77 K N -0.702 119.714 120.400 0.027 0.000 2.057 77 K HA -0.078 4.243 4.320 0.001 0.000 0.206 77 K C 2.004 178.628 176.600 0.038 0.000 1.050 77 K CA 1.408 57.710 56.287 0.025 0.000 0.935 77 K CB -0.291 32.228 32.500 0.032 0.000 0.715 77 K HN 0.305 nan 8.250 nan 0.000 0.439 78 M N 1.137 120.795 119.600 0.096 0.000 2.108 78 M HA -0.156 4.325 4.480 0.001 0.000 0.261 78 M C 2.476 178.915 176.300 0.232 0.000 1.066 78 M CA 1.886 57.309 55.300 0.205 0.000 1.107 78 M CB -1.375 31.391 32.600 0.277 0.000 1.356 78 M HN 0.179 nan 8.290 nan 0.000 0.406 79 S N -0.357 115.442 115.700 0.165 0.000 2.442 79 S HA -0.092 4.379 4.470 0.001 0.000 0.236 79 S C 1.993 176.654 174.600 0.101 0.000 1.007 79 S CA 0.791 59.088 58.200 0.162 0.000 0.965 79 S CB -0.349 62.919 63.200 0.113 0.000 0.773 79 S HN 0.488 nan 8.310 nan 0.000 0.504 80 R N -0.245 120.276 120.500 0.036 0.000 2.112 80 R HA 0.254 4.595 4.340 0.001 0.000 0.216 80 R C 2.277 178.516 176.300 -0.102 0.000 1.080 80 R CA 0.805 56.892 56.100 -0.022 0.000 0.996 80 R CB -0.472 29.807 30.300 -0.034 0.000 0.902 80 R HN 0.406 nan 8.270 nan 0.000 0.449 81 L N 0.099 121.216 121.223 -0.177 0.000 2.027 81 L HA -0.065 4.275 4.340 0.001 0.000 0.206 81 L C 1.192 177.744 176.870 -0.530 0.000 1.074 81 L CA 1.856 56.435 54.840 -0.434 0.000 0.745 81 L CB -0.232 41.418 42.059 -0.682 0.000 0.898 81 L HN -0.007 nan 8.230 nan 0.000 0.433 82 F N -0.093 119.842 119.950 -0.026 0.000 2.692 82 F HA 0.202 4.729 4.527 0.001 0.000 0.303 82 F C 0.700 176.517 175.800 0.030 0.000 1.114 82 F CA -0.051 57.957 58.000 0.012 0.000 1.361 82 F CB -0.749 38.313 39.000 0.103 0.000 1.063 82 F HN 0.116 nan 8.300 nan 0.000 0.550 83 D N 0.919 121.370 120.400 0.085 0.000 2.697 83 D HA -0.217 4.424 4.640 0.001 0.000 0.238 83 D C 0.955 177.337 176.300 0.136 0.000 1.152 83 D CA 0.340 54.375 54.000 0.059 0.000 0.666 83 D CB -0.978 39.808 40.800 -0.023 0.000 1.037 83 D HN 0.333 nan 8.370 nan 0.000 0.423 84 L N -0.018 121.323 121.223 0.197 0.000 2.275 84 L HA -0.203 4.138 4.340 0.001 0.000 0.215 84 L C 2.603 179.578 176.870 0.175 0.000 1.119 84 L CA 1.428 56.413 54.840 0.242 0.000 0.790 84 L CB -0.435 41.779 42.059 0.259 0.000 0.919 84 L HN 0.358 nan 8.230 nan 0.000 0.443 85 Q N -0.136 119.732 119.800 0.114 0.000 2.167 85 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 85 Q C 1.365 177.390 176.000 0.041 0.000 0.970 85 Q CA 0.622 56.473 55.803 0.080 0.000 0.855 85 Q CB -1.230 27.549 28.738 0.068 0.000 0.911 85 Q HN 0.369 nan 8.270 nan 0.000 0.438 86 C N 2.731 122.039 119.300 0.012 0.000 2.431 86 C HA 0.027 4.488 4.460 0.001 0.000 0.397 86 C C 0.188 175.103 174.990 -0.124 0.000 1.436 86 C CA 0.118 59.076 59.018 -0.100 0.000 1.596 86 C CB -1.004 26.634 27.740 -0.169 0.000 2.550 86 C HN 0.646 nan 8.230 nan 0.000 0.596 87 N N 7.351 125.925 118.700 -0.209 0.000 2.621 87 N HA 0.286 5.027 4.740 0.001 0.000 0.237 87 N C -1.408 173.921 175.510 -0.301 0.000 0.997 87 N CA -1.713 51.228 53.050 -0.181 0.000 0.918 87 N CB 1.595 40.000 38.487 -0.135 0.000 1.122 87 N HN 0.517 nan 8.380 nan 0.000 0.510 88 P HA -0.199 nan 4.420 nan 0.000 0.218 88 P C 1.191 178.322 177.300 -0.282 0.000 1.148 88 P CA 1.043 63.938 63.100 -0.342 0.000 0.822 88 P CB 0.496 32.033 31.700 -0.272 0.000 0.784 89 Q N -0.170 119.515 119.800 -0.192 0.000 2.152 89 Q HA -0.161 4.179 4.340 0.001 0.000 0.206 89 Q C 2.154 178.060 176.000 -0.157 0.000 0.985 89 Q CA 1.369 57.087 55.803 -0.141 0.000 0.863 89 Q CB -0.388 28.297 28.738 -0.089 0.000 0.904 89 Q HN 0.246 nan 8.270 nan 0.000 0.422 90 I N -0.809 119.638 120.570 -0.204 0.000 2.296 90 I HA -0.203 3.968 4.170 0.001 0.000 0.242 90 I C 2.207 178.135 176.117 -0.316 0.000 1.087 90 I CA 0.399 61.584 61.300 -0.191 0.000 1.393 90 I CB -0.056 37.843 38.000 -0.168 0.000 1.093 90 I HN 0.044 nan 8.210 nan 0.000 0.421 91 V N 1.553 121.105 119.914 -0.604 0.000 2.255 91 V HA -0.288 3.833 4.120 0.001 0.000 0.247 91 V C 2.058 177.886 176.094 -0.444 0.000 1.051 91 V CA 2.030 63.835 62.300 -0.825 0.000 1.018 91 V CB -0.801 30.320 31.823 -1.169 0.000 0.641 91 V HN 0.462 nan 8.190 nan 0.000 0.445 92 N N 0.782 119.260 118.700 -0.369 0.000 2.381 92 N HA -0.083 4.657 4.740 0.001 0.000 0.182 92 N C 1.751 177.166 175.510 -0.160 0.000 1.025 92 N CA 1.362 54.255 53.050 -0.262 0.000 0.888 92 N CB -0.447 37.902 38.487 -0.230 0.000 0.965 92 N HN 0.552 nan 8.380 nan 0.000 0.438 93 G N -0.210 108.508 108.800 -0.137 0.000 2.679 93 G HA2 0.090 4.051 3.960 0.001 0.000 0.212 93 G HA3 0.090 4.051 3.960 0.001 0.000 0.212 93 G C 1.334 176.226 174.900 -0.014 0.000 1.137 93 G CA 0.740 45.801 45.100 -0.066 0.000 0.787 93 G HN 0.416 nan 8.290 nan 0.000 0.534 94 A N -0.287 122.530 122.820 -0.005 0.000 2.108 94 A HA 0.472 4.793 4.320 0.001 0.000 0.206 94 A C 2.050 179.706 177.584 0.120 0.000 1.212 94 A CA 0.078 52.181 52.037 0.109 0.000 0.843 94 A CB 0.113 19.281 19.000 0.281 0.000 0.902 94 A HN 0.260 nan 8.150 nan 0.000 0.477 95 L N -1.127 120.111 121.223 0.026 0.000 2.416 95 L HA 0.271 4.611 4.340 0.001 0.000 0.216 95 L C 1.844 178.714 176.870 -0.001 0.000 1.098 95 L CA 0.461 55.309 54.840 0.013 0.000 0.840 95 L CB -0.634 41.307 42.059 -0.196 0.000 0.981 95 L HN 0.547 nan 8.230 nan 0.000 0.462 96 G N 0.695 109.472 108.800 -0.037 0.000 2.614 96 G HA2 -0.391 3.570 3.960 0.001 0.000 0.303 96 G HA3 -0.391 3.570 3.960 0.001 0.000 0.303 96 G C 0.953 175.832 174.900 -0.034 0.000 1.270 96 G CA 0.467 45.555 45.100 -0.020 0.000 0.988 96 G HN 0.122 nan 8.290 nan 0.000 0.551 97 R N -0.831 119.681 120.500 0.020 0.000 2.259 97 R HA -0.260 4.081 4.340 0.001 0.000 0.247 97 R C 2.685 178.991 176.300 0.009 0.000 1.114 97 R CA 2.511 58.635 56.100 0.039 0.000 0.926 97 R CB -1.553 28.807 30.300 0.100 0.000 0.937 97 R HN 0.753 nan 8.270 nan 0.000 0.434 98 L N -0.100 121.126 121.223 0.006 0.000 1.978 98 L HA -0.153 4.187 4.340 0.001 0.000 0.218 98 L C 2.091 178.764 176.870 -0.329 0.000 1.075 98 L CA 2.636 57.408 54.840 -0.113 0.000 0.767 98 L CB -1.105 40.791 42.059 -0.272 0.000 0.890 98 L HN 0.404 nan 8.230 nan 0.000 0.434 99 G N -2.333 106.146 108.800 -0.535 0.000 2.985 99 G HA2 0.181 4.141 3.960 0.001 0.000 0.209 99 G HA3 0.181 4.141 3.960 0.001 0.000 0.209 99 G C 1.380 176.129 174.900 -0.253 0.000 1.165 99 G CA 0.423 45.047 45.100 -0.793 0.000 0.776 99 G HN 0.642 nan 8.290 nan 0.000 0.541 100 A N 0.626 123.360 122.820 -0.143 0.000 2.067 100 A HA 0.394 4.715 4.320 0.001 0.000 0.219 100 A C 2.581 180.149 177.584 -0.026 0.000 1.158 100 A CA 1.785 53.782 52.037 -0.067 0.000 0.661 100 A CB -0.230 18.748 19.000 -0.036 0.000 0.801 100 A HN 0.516 nan 8.150 nan 0.000 0.452 101 A N 0.169 122.990 122.820 0.002 0.000 1.855 101 A HA 0.059 4.380 4.320 0.001 0.000 0.213 101 A C 1.537 179.123 177.584 0.004 0.000 1.195 101 A CA 0.710 52.759 52.037 0.021 0.000 0.610 101 A CB -0.078 18.951 19.000 0.049 0.000 0.837 101 A HN 0.448 nan 8.150 nan 0.000 0.444 102 R N 0.274 120.775 120.500 0.001 0.000 2.860 102 R HA 0.220 4.561 4.340 0.001 0.000 0.282 102 R C -2.204 174.037 176.300 -0.099 0.000 1.408 102 R CA -1.530 54.519 56.100 -0.086 0.000 1.636 102 R CB 0.582 30.753 30.300 -0.215 0.000 1.187 102 R HN 0.367 nan 8.270 nan 0.000 0.611 103 P HA -0.135 nan 4.420 nan 0.000 0.226 103 P C 0.864 178.035 177.300 -0.214 0.000 1.146 103 P CA 1.073 64.098 63.100 -0.125 0.000 0.773 103 P CB 0.346 31.983 31.700 -0.104 0.000 0.772 104 G N -0.064 108.588 108.800 -0.247 0.000 3.088 104 G HA2 0.053 4.014 3.960 0.001 0.000 0.212 104 G HA3 0.053 4.014 3.960 0.001 0.000 0.212 104 G C 0.550 175.110 174.900 -0.565 0.000 1.173 104 G CA -0.223 44.668 45.100 -0.348 0.000 0.779 104 G HN 0.174 nan 8.290 nan 0.000 0.540 105 L N 1.151 122.012 121.223 -0.602 0.000 2.506 105 L HA 0.333 4.674 4.340 0.001 0.000 0.281 105 L C -0.187 176.271 176.870 -0.686 0.000 1.228 105 L CA 0.822 55.148 54.840 -0.856 0.000 0.850 105 L CB 0.476 41.923 42.059 -1.019 0.000 1.110 105 L HN 0.136 nan 8.230 nan 0.000 0.496 106 R N 3.309 123.427 120.500 -0.638 0.000 2.707 106 R HA 0.353 4.694 4.340 0.001 0.000 0.272 106 R C -1.355 174.815 176.300 -0.217 0.000 1.011 106 R CA -1.070 54.807 56.100 -0.371 0.000 0.893 106 R CB 1.609 31.534 30.300 -0.626 0.000 1.233 106 R HN 0.445 nan 8.270 nan 0.000 0.464 107 L N 3.798 124.937 121.223 -0.140 0.000 2.315 107 L HA 0.370 4.710 4.340 0.001 0.000 0.283 107 L C -2.246 174.452 176.870 -0.286 0.000 1.089 107 L CA -1.554 53.104 54.840 -0.302 0.000 0.833 107 L CB 0.534 42.319 42.059 -0.457 0.000 1.170 107 L HN 0.318 nan 8.230 nan 0.000 0.442 108 P HA 0.206 nan 4.420 nan 0.000 0.269 108 P C 0.168 177.263 177.300 -0.341 0.000 1.263 108 P CA 0.018 62.856 63.100 -0.437 0.000 0.813 108 P CB 0.645 31.848 31.700 -0.828 0.000 0.868 109 G N 2.543 111.151 108.800 -0.321 0.000 2.928 109 G HA2 0.458 4.419 3.960 0.001 0.000 0.163 109 G HA3 0.458 4.419 3.960 0.001 0.000 0.163 109 G C -0.336 174.399 174.900 -0.275 0.000 1.573 109 G CA -0.031 44.900 45.100 -0.282 0.000 1.084 109 G HN 0.654 nan 8.290 nan 0.000 0.569 110 C N -3.652 115.503 119.300 -0.242 0.000 3.311 110 C HA 0.648 5.109 4.460 0.001 0.000 0.325 110 C C 0.588 175.488 174.990 -0.151 0.000 1.352 110 C CA -0.381 58.515 59.018 -0.203 0.000 1.308 110 C CB 1.190 28.808 27.740 -0.203 0.000 1.619 110 C HN 0.786 nan 8.230 nan 0.000 0.469 111 V N 1.220 121.071 119.914 -0.105 0.000 3.444 111 V HA 0.358 4.479 4.120 0.001 0.000 0.308 111 V C -0.223 175.862 176.094 -0.014 0.000 1.371 111 V CA 1.614 63.888 62.300 -0.043 0.000 1.141 111 V CB -1.158 30.668 31.823 0.006 0.000 1.037 111 V HN 1.065 nan 8.190 nan 0.000 0.433 112 D N -1.546 118.833 120.400 -0.035 0.000 2.334 112 D HA 0.282 4.923 4.640 0.001 0.000 0.182 112 D C 0.544 176.851 176.300 0.011 0.000 1.157 112 D CA 0.290 54.299 54.000 0.015 0.000 0.807 112 D CB 0.750 41.575 40.800 0.041 0.000 2.649 112 D HN 0.019 nan 8.370 nan 0.000 0.494 113 A N 3.102 125.974 122.820 0.088 0.000 1.940 113 A HA -0.096 4.225 4.320 0.001 0.000 0.219 113 A C 1.907 179.650 177.584 0.265 0.000 1.176 113 A CA 1.531 53.660 52.037 0.153 0.000 0.631 113 A CB -0.723 18.445 19.000 0.280 0.000 0.814 113 A HN 0.599 nan 8.150 nan 0.000 0.446 114 F N 0.750 120.760 119.950 0.101 0.000 2.134 114 F HA -0.132 4.395 4.527 0.001 0.000 0.299 114 F C 2.148 177.917 175.800 -0.053 0.000 1.097 114 F CA 1.983 60.024 58.000 0.069 0.000 1.264 114 F CB -0.462 38.588 39.000 0.084 0.000 1.001 114 F HN 0.466 nan 8.300 nan 0.000 0.479 115 E N -0.376 119.598 120.200 -0.377 0.000 2.049 115 E HA -0.292 4.059 4.350 0.001 0.000 0.198 115 E C 2.268 178.476 176.600 -0.654 0.000 1.007 115 E CA 1.535 57.339 56.400 -0.993 0.000 0.809 115 E CB -0.238 28.902 29.700 -0.933 0.000 0.749 115 E HN 0.374 nan 8.360 nan 0.000 0.450 116 Q N -0.209 119.403 119.800 -0.314 0.000 2.096 116 Q HA -0.148 4.193 4.340 0.001 0.000 0.204 116 Q C 2.212 178.188 176.000 -0.040 0.000 0.982 116 Q CA 1.619 57.329 55.803 -0.155 0.000 0.850 116 Q CB -0.801 27.849 28.738 -0.147 0.000 0.901 116 Q HN 0.477 nan 8.270 nan 0.000 0.422 117 G N 0.001 108.792 108.800 -0.014 0.000 2.476 117 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 117 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 117 G C 1.634 176.420 174.900 -0.190 0.000 1.164 117 G CA 1.192 46.164 45.100 -0.215 0.000 0.768 117 G HN 0.301 nan 8.290 nan 0.000 0.560 118 V N 0.690 120.426 119.914 -0.297 0.000 2.270 118 V HA -0.149 3.971 4.120 0.001 0.000 0.245 118 V C 2.965 179.069 176.094 0.016 0.000 1.043 118 V CA 1.877 64.099 62.300 -0.131 0.000 1.014 118 V CB -0.454 31.352 31.823 -0.027 0.000 0.645 118 V HN 0.303 nan 8.190 nan 0.000 0.447 119 R N 0.049 120.549 120.500 0.001 0.000 2.103 119 R HA -0.219 4.122 4.340 0.001 0.000 0.242 119 R C 2.380 178.787 176.300 0.178 0.000 1.142 119 R CA 1.702 57.857 56.100 0.091 0.000 0.960 119 R CB -0.845 29.479 30.300 0.039 0.000 0.858 119 R HN 0.560 nan 8.270 nan 0.000 0.439 120 A N 1.614 124.547 122.820 0.188 0.000 1.841 120 A HA -0.178 4.143 4.320 0.001 0.000 0.216 120 A C 2.270 180.040 177.584 0.311 0.000 1.199 120 A CA 1.453 53.702 52.037 0.353 0.000 0.621 120 A CB -0.742 18.406 19.000 0.246 0.000 0.835 120 A HN 0.194 nan 8.150 nan 0.000 0.445 121 I N -0.086 120.588 120.570 0.174 0.000 2.145 121 I HA -0.310 3.861 4.170 0.001 0.000 0.244 121 I C 2.166 178.349 176.117 0.111 0.000 1.075 121 I CA 1.488 62.869 61.300 0.135 0.000 1.332 121 I CB -0.389 37.653 38.000 0.070 0.000 1.033 121 I HN 0.303 nan 8.210 nan 0.000 0.410 122 L N 0.205 121.485 121.223 0.094 0.000 2.465 122 L HA -0.045 4.295 4.340 0.001 0.000 0.224 122 L C 2.298 179.203 176.870 0.059 0.000 1.145 122 L CA 0.787 55.663 54.840 0.060 0.000 0.834 122 L CB -0.783 41.309 42.059 0.054 0.000 0.944 122 L HN 0.317 nan 8.230 nan 0.000 0.451 123 G N -1.104 107.766 108.800 0.116 0.000 2.880 123 G HA2 -0.007 3.953 3.960 0.001 0.000 0.209 123 G HA3 -0.007 3.953 3.960 0.001 0.000 0.209 123 G C 0.631 175.513 174.900 -0.030 0.000 1.157 123 G CA -0.351 44.799 45.100 0.084 0.000 0.779 123 G HN 0.317 nan 8.290 nan 0.000 0.539 124 Q N -0.342 119.452 119.800 -0.011 0.000 2.330 124 Q HA 0.294 4.635 4.340 0.001 0.000 0.279 124 Q C 0.951 176.842 176.000 -0.181 0.000 1.024 124 Q CA -0.144 55.575 55.803 -0.140 0.000 0.900 124 Q CB 1.264 29.985 28.738 -0.028 0.000 1.221 124 Q HN 0.127 nan 8.270 nan 0.000 0.396 125 L N 1.539 122.596 121.223 -0.276 0.000 5.241 125 L HA -0.332 4.008 4.340 0.001 0.000 0.408 125 L C 0.143 176.880 176.870 -0.223 0.000 0.834 125 L CA 2.252 56.945 54.840 -0.245 0.000 1.936 125 L CB -1.582 40.376 42.059 -0.169 0.000 1.221 125 L HN 0.587 nan 8.230 nan 0.000 0.617 126 V N -2.177 117.631 119.914 -0.178 0.000 3.513 126 V HA 0.798 4.919 4.120 0.001 0.000 0.297 126 V C 0.976 176.975 176.094 -0.160 0.000 1.058 126 V CA -0.057 62.155 62.300 -0.148 0.000 1.003 126 V CB 1.173 32.936 31.823 -0.100 0.000 1.236 126 V HN 0.742 nan 8.190 nan 0.000 0.436 127 S N -0.468 115.155 115.700 -0.129 0.000 2.707 127 S HA 0.462 4.932 4.470 0.001 0.000 0.276 127 S C 0.851 175.383 174.600 -0.112 0.000 1.179 127 S CA -0.006 58.118 58.200 -0.126 0.000 0.992 127 S CB 1.279 64.415 63.200 -0.106 0.000 1.030 127 S HN 0.791 nan 8.310 nan 0.000 0.554 128 V N 1.569 121.409 119.914 -0.124 0.000 2.216 128 V HA -0.104 4.016 4.120 0.001 0.000 0.243 128 V C 3.112 179.154 176.094 -0.087 0.000 1.044 128 V CA 2.302 64.531 62.300 -0.119 0.000 0.995 128 V CB -1.909 29.816 31.823 -0.163 0.000 0.633 128 V HN 1.048 nan 8.190 nan 0.000 0.446 129 A N -0.538 122.231 122.820 -0.086 0.000 1.940 129 A HA -0.340 3.980 4.320 0.001 0.000 0.221 129 A C 2.255 179.809 177.584 -0.051 0.000 1.190 129 A CA 2.818 54.816 52.037 -0.064 0.000 0.647 129 A CB -0.637 18.326 19.000 -0.061 0.000 0.821 129 A HN 0.540 nan 8.150 nan 0.000 0.457 130 M N -1.074 118.491 119.600 -0.058 0.000 2.059 130 M HA -0.168 4.312 4.480 0.001 0.000 0.259 130 M C 2.655 178.932 176.300 -0.039 0.000 1.072 130 M CA 1.609 56.879 55.300 -0.050 0.000 1.117 130 M CB -0.547 32.016 32.600 -0.061 0.000 1.320 130 M HN 0.504 nan 8.290 nan 0.000 0.408 131 A N 0.448 123.244 122.820 -0.040 0.000 1.883 131 A HA -0.122 4.199 4.320 0.001 0.000 0.217 131 A C 2.256 179.840 177.584 0.000 0.000 1.186 131 A CA 2.060 54.086 52.037 -0.017 0.000 0.624 131 A CB -1.089 17.905 19.000 -0.009 0.000 0.822 131 A HN 0.555 nan 8.150 nan 0.000 0.444 132 A N -1.657 121.159 122.820 -0.006 0.000 2.225 132 A HA -0.039 4.281 4.320 0.001 0.000 0.215 132 A C 1.941 179.528 177.584 0.005 0.000 1.164 132 A CA 2.094 54.137 52.037 0.010 0.000 0.710 132 A CB -0.284 18.714 19.000 -0.003 0.000 0.780 132 A HN 0.434 nan 8.150 nan 0.000 0.473 133 K N -0.834 119.561 120.400 -0.009 0.000 2.190 133 K HA 0.308 4.628 4.320 0.001 0.000 0.202 133 K C 1.691 178.282 176.600 -0.016 0.000 1.045 133 K CA 0.401 56.680 56.287 -0.013 0.000 0.976 133 K CB -0.377 32.110 32.500 -0.021 0.000 0.849 133 K HN 0.356 nan 8.250 nan 0.000 0.468 134 L N 0.774 121.986 121.223 -0.018 0.000 2.042 134 L HA -0.230 4.111 4.340 0.001 0.000 0.210 134 L C 1.502 178.354 176.870 -0.030 0.000 1.076 134 L CA 1.720 56.546 54.840 -0.024 0.000 0.749 134 L CB -0.369 41.676 42.059 -0.023 0.000 0.893 134 L HN 0.269 nan 8.230 nan 0.000 0.432 135 T N -0.086 114.463 114.554 -0.009 0.000 2.701 135 T HA -0.141 4.209 4.350 0.001 0.000 0.263 135 T C 1.940 176.616 174.700 -0.040 0.000 1.040 135 T CA 1.268 63.365 62.100 -0.006 0.000 1.147 135 T CB -0.383 68.535 68.868 0.082 0.000 0.865 135 T HN 0.560 nan 8.240 nan 0.000 0.426 136 A N 2.023 124.838 122.820 -0.008 0.000 1.915 136 A HA -0.286 4.035 4.320 0.001 0.000 0.220 136 A C 2.346 179.908 177.584 -0.036 0.000 1.198 136 A CA 2.088 54.118 52.037 -0.011 0.000 0.647 136 A CB -0.635 18.365 19.000 0.001 0.000 0.825 136 A HN 0.462 nan 8.150 nan 0.000 0.456 137 R N -1.231 119.246 120.500 -0.040 0.000 2.090 137 R HA -0.019 4.321 4.340 0.001 0.000 0.228 137 R C 2.042 178.300 176.300 -0.070 0.000 1.110 137 R CA 1.235 57.312 56.100 -0.038 0.000 0.973 137 R CB -0.493 29.790 30.300 -0.028 0.000 0.869 137 R HN 0.410 nan 8.270 nan 0.000 0.440 138 V N 1.061 120.896 119.914 -0.132 0.000 2.407 138 V HA -0.229 3.891 4.120 0.001 0.000 0.248 138 V C 2.384 178.303 176.094 -0.293 0.000 1.055 138 V CA 1.954 64.099 62.300 -0.258 0.000 1.049 138 V CB -0.492 31.151 31.823 -0.300 0.000 0.662 138 V HN 0.390 nan 8.190 nan 0.000 0.455 139 A N -0.233 122.432 122.820 -0.257 0.000 1.898 139 A HA -0.259 4.062 4.320 0.001 0.000 0.216 139 A C 2.171 179.709 177.584 -0.077 0.000 1.181 139 A CA 1.882 53.768 52.037 -0.251 0.000 0.620 139 A CB -0.551 18.338 19.000 -0.185 0.000 0.819 139 A HN 0.552 nan 8.150 nan 0.000 0.442 140 Q N -0.428 119.349 119.800 -0.038 0.000 2.112 140 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 140 Q C 1.718 177.753 176.000 0.059 0.000 0.987 140 Q CA 2.190 58.000 55.803 0.013 0.000 0.858 140 Q CB -0.545 28.197 28.738 0.007 0.000 0.905 140 Q HN 0.463 nan 8.270 nan 0.000 0.420 141 L N -1.110 120.177 121.223 0.107 0.000 2.131 141 L HA 0.033 4.374 4.340 0.001 0.000 0.206 141 L C 1.244 178.346 176.870 0.387 0.000 1.087 141 L CA 1.540 56.532 54.840 0.253 0.000 0.767 141 L CB -0.080 42.204 42.059 0.375 0.000 0.917 141 L HN 0.418 nan 8.230 nan 0.000 0.441 142 Y N -1.666 118.606 120.300 -0.047 0.000 2.531 142 Y HA 0.404 4.954 4.550 0.001 0.000 0.249 142 Y C 1.157 177.041 175.900 -0.027 0.000 1.168 142 Y CA -0.535 57.547 58.100 -0.031 0.000 1.226 142 Y CB 0.188 38.631 38.460 -0.029 0.000 1.177 142 Y HN 0.106 nan 8.280 nan 0.000 0.527 143 G N 1.228 110.098 108.800 0.116 0.000 2.339 143 G HA2 0.216 4.176 3.960 0.001 0.000 0.287 143 G HA3 0.216 4.176 3.960 0.001 0.000 0.287 143 G C -0.851 174.100 174.900 0.085 0.000 1.163 143 G CA -0.313 44.832 45.100 0.075 0.000 0.872 143 G HN 0.118 nan 8.290 nan 0.000 0.464 144 E N 1.409 121.666 120.200 0.096 0.000 2.366 144 E HA 0.134 4.485 4.350 0.001 0.000 0.266 144 E C 0.706 177.366 176.600 0.099 0.000 1.015 144 E CA 0.129 56.582 56.400 0.087 0.000 0.906 144 E CB 0.386 30.141 29.700 0.090 0.000 0.979 144 E HN 0.425 nan 8.360 nan 0.000 0.443 145 R N 3.534 124.086 120.500 0.086 0.000 2.459 145 R HA 0.325 4.666 4.340 0.001 0.000 0.281 145 R C -0.291 176.076 176.300 0.111 0.000 1.050 145 R CA -0.710 55.450 56.100 0.101 0.000 1.055 145 R CB 0.690 31.036 30.300 0.077 0.000 1.045 145 R HN 0.494 nan 8.270 nan 0.000 0.495 146 L N 3.286 124.601 121.223 0.154 0.000 2.295 146 L HA 0.072 4.413 4.340 0.001 0.000 0.288 146 L C 0.659 177.595 176.870 0.109 0.000 1.079 146 L CA -0.298 54.640 54.840 0.164 0.000 0.830 146 L CB 0.800 43.025 42.059 0.277 0.000 1.200 146 L HN 0.556 nan 8.230 nan 0.000 0.438 147 D N 1.579 122.014 120.400 0.057 0.000 2.271 147 D HA -0.187 4.454 4.640 0.001 0.000 0.207 147 D C 1.258 177.526 176.300 -0.053 0.000 0.983 147 D CA 1.296 55.302 54.000 0.009 0.000 0.878 147 D CB 0.165 40.965 40.800 0.001 0.000 0.920 147 D HN 0.637 nan 8.370 nan 0.000 0.479 148 D N -0.922 119.428 120.400 -0.083 0.000 2.354 148 D HA -0.076 4.564 4.640 0.001 0.000 0.209 148 D C 0.066 175.908 176.300 -0.764 0.000 1.015 148 D CA 0.036 53.819 54.000 -0.362 0.000 0.867 148 D CB -0.046 40.561 40.800 -0.320 0.000 0.933 148 D HN 0.142 nan 8.370 nan 0.000 0.520 149 F N -0.354 119.657 119.950 0.102 0.000 3.282 149 F HA 0.283 4.810 4.527 0.001 0.000 0.398 149 F C -2.122 173.757 175.800 0.130 0.000 1.205 149 F CA -1.853 56.231 58.000 0.140 0.000 1.273 149 F CB 1.979 41.118 39.000 0.232 0.000 2.153 149 F HN -0.303 nan 8.300 nan 0.000 0.680 150 P HA -0.223 nan 4.420 nan 0.000 0.217 150 P C 1.491 178.854 177.300 0.105 0.000 1.151 150 P CA 1.704 64.874 63.100 0.117 0.000 0.849 150 P CB 0.294 32.031 31.700 0.062 0.000 0.787 151 E N -1.110 119.140 120.200 0.084 0.000 2.097 151 E HA -0.197 4.154 4.350 0.001 0.000 0.196 151 E C 0.376 176.888 176.600 -0.146 0.000 1.000 151 E CA 1.342 57.696 56.400 -0.076 0.000 0.804 151 E CB -1.152 28.434 29.700 -0.189 0.000 0.740 151 E HN 0.351 nan 8.360 nan 0.000 0.454 152 Y N 0.208 120.575 120.300 0.111 0.000 2.335 152 Y HA 0.500 5.051 4.550 0.001 0.000 0.323 152 Y C 0.620 176.579 175.900 0.099 0.000 1.224 152 Y CA -0.771 57.383 58.100 0.090 0.000 1.241 152 Y CB 1.330 39.838 38.460 0.080 0.000 1.235 152 Y HN -0.052 nan 8.280 nan 0.000 0.492 153 I N 1.227 121.959 120.570 0.270 0.000 2.769 153 I HA 0.530 4.700 4.170 0.001 0.000 0.298 153 I C -1.306 174.923 176.117 0.187 0.000 1.128 153 I CA -0.686 60.723 61.300 0.183 0.000 1.031 153 I CB 1.339 39.410 38.000 0.117 0.000 1.235 153 I HN 0.596 nan 8.210 nan 0.000 0.423 154 C N 5.337 124.737 119.300 0.167 0.000 2.466 154 C HA 0.359 4.819 4.460 0.001 0.000 0.379 154 C C 0.209 175.320 174.990 0.202 0.000 1.251 154 C CA -0.447 58.685 59.018 0.191 0.000 2.263 154 C CB 0.427 28.274 27.740 0.177 0.000 2.511 154 C HN 0.639 nan 8.230 nan 0.000 0.573 155 F N 3.760 123.787 119.950 0.128 0.000 2.602 155 F HA 0.219 4.747 4.527 0.001 0.000 0.367 155 F C -1.718 174.180 175.800 0.163 0.000 1.126 155 F CA -1.055 57.021 58.000 0.127 0.000 1.321 155 F CB 0.340 39.412 39.000 0.120 0.000 1.094 155 F HN 0.450 nan 8.300 nan 0.000 0.594 156 P HA -0.005 nan 4.420 nan 0.000 0.261 156 P C -0.534 177.015 177.300 0.416 0.000 1.183 156 P CA 0.140 63.286 63.100 0.076 0.000 0.761 156 P CB 0.300 31.918 31.700 -0.137 0.000 0.785 157 T N 1.823 116.573 114.554 0.325 0.000 2.788 157 T HA 0.256 4.607 4.350 0.001 0.000 0.280 157 T C -1.842 172.973 174.700 0.191 0.000 0.984 157 T CA -1.622 60.647 62.100 0.282 0.000 0.972 157 T CB 0.261 69.212 68.868 0.137 0.000 1.039 157 T HN 0.113 nan 8.240 nan 0.000 0.530 158 P HA -0.055 nan 4.420 nan 0.000 0.220 158 P C 1.830 179.073 177.300 -0.096 0.000 1.152 158 P CA 0.854 63.708 63.100 -0.410 0.000 0.812 158 P CB -0.036 31.181 31.700 -0.805 0.000 0.792 159 Q N -0.603 119.164 119.800 -0.056 0.000 2.172 159 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 159 Q C 2.073 178.094 176.000 0.034 0.000 0.964 159 Q CA 1.052 56.847 55.803 -0.014 0.000 0.855 159 Q CB -0.604 28.123 28.738 -0.019 0.000 0.918 159 Q HN 0.062 nan 8.270 nan 0.000 0.444 160 R N 1.281 121.828 120.500 0.078 0.000 2.073 160 R HA 0.107 4.447 4.340 0.001 0.000 0.229 160 R C 2.062 178.492 176.300 0.217 0.000 1.120 160 R CA 1.067 57.231 56.100 0.107 0.000 0.967 160 R CB -0.376 30.013 30.300 0.147 0.000 0.862 160 R HN 0.330 nan 8.270 nan 0.000 0.436 161 L N -0.234 121.174 121.223 0.308 0.000 2.554 161 L HA 0.183 4.524 4.340 0.001 0.000 0.226 161 L C 1.949 178.969 176.870 0.251 0.000 1.137 161 L CA 0.574 55.650 54.840 0.393 0.000 0.863 161 L CB -0.127 42.150 42.059 0.364 0.000 0.985 161 L HN 0.251 nan 8.230 nan 0.000 0.451 162 A N 0.065 122.971 122.820 0.143 0.000 1.903 162 A HA 0.122 4.442 4.320 0.001 0.000 0.213 162 A C 1.926 179.551 177.584 0.068 0.000 1.185 162 A CA 0.954 53.038 52.037 0.077 0.000 0.628 162 A CB -0.296 18.712 19.000 0.014 0.000 0.830 162 A HN 0.265 nan 8.150 nan 0.000 0.446 163 A N 0.005 122.858 122.820 0.054 0.000 2.728 163 A HA 0.608 4.928 4.320 0.001 0.000 0.258 163 A C 0.694 178.294 177.584 0.026 0.000 1.454 163 A CA 0.383 52.431 52.037 0.019 0.000 1.146 163 A CB -1.339 17.651 19.000 -0.017 0.000 0.985 163 A HN 0.818 nan 8.150 nan 0.000 0.603 164 A N 0.155 123.042 122.820 0.111 0.000 2.290 164 A HA 0.490 4.810 4.320 0.001 0.000 0.310 164 A C -0.273 177.389 177.584 0.130 0.000 1.202 164 A CA -0.495 51.661 52.037 0.198 0.000 0.837 164 A CB 0.322 19.561 19.000 0.398 0.000 1.139 164 A HN 0.342 nan 8.150 nan 0.000 0.509 165 D N 3.551 124.018 120.400 0.110 0.000 2.338 165 D HA 0.219 4.860 4.640 0.001 0.000 0.255 165 D C -1.537 174.823 176.300 0.099 0.000 1.237 165 D CA -1.569 52.477 54.000 0.076 0.000 0.883 165 D CB 1.273 42.101 40.800 0.047 0.000 1.087 165 D HN 0.153 nan 8.370 nan 0.000 0.485 166 P HA -0.198 nan 4.420 nan 0.000 0.215 166 P C 1.195 178.528 177.300 0.054 0.000 1.163 166 P CA 1.333 64.472 63.100 0.065 0.000 0.894 166 P CB 0.394 32.123 31.700 0.048 0.000 0.791 167 Q N -1.026 118.800 119.800 0.044 0.000 2.124 167 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 167 Q C 2.156 178.183 176.000 0.045 0.000 0.977 167 Q CA 1.800 57.624 55.803 0.035 0.000 0.850 167 Q CB -1.342 27.412 28.738 0.026 0.000 0.901 167 Q HN 0.139 nan 8.270 nan 0.000 0.429 168 A N 0.036 122.895 122.820 0.065 0.000 1.865 168 A HA -0.207 4.113 4.320 0.001 0.000 0.217 168 A C 2.043 179.686 177.584 0.097 0.000 1.191 168 A CA 1.564 53.654 52.037 0.088 0.000 0.623 168 A CB -0.868 18.205 19.000 0.122 0.000 0.826 168 A HN 0.391 nan 8.150 nan 0.000 0.444 169 L N -0.756 120.529 121.223 0.103 0.000 1.994 169 L HA -0.205 4.135 4.340 0.001 0.000 0.208 169 L C 2.651 179.530 176.870 0.015 0.000 1.071 169 L CA 2.011 56.875 54.840 0.041 0.000 0.745 169 L CB -0.501 41.570 42.059 0.019 0.000 0.892 169 L HN 0.489 nan 8.230 nan 0.000 0.431 170 K N 0.596 121.009 120.400 0.022 0.000 2.113 170 K HA -0.228 4.093 4.320 0.001 0.000 0.208 170 K C 1.873 178.478 176.600 0.008 0.000 1.047 170 K CA 1.534 57.828 56.287 0.011 0.000 0.928 170 K CB -0.136 32.373 32.500 0.015 0.000 0.716 170 K HN 0.312 nan 8.250 nan 0.000 0.446 171 A N 0.572 123.402 122.820 0.017 0.000 2.239 171 A HA 0.005 4.326 4.320 0.001 0.000 0.209 171 A C 1.729 179.319 177.584 0.009 0.000 1.171 171 A CA 0.635 52.681 52.037 0.014 0.000 0.768 171 A CB -0.244 18.769 19.000 0.022 0.000 0.790 171 A HN 0.349 nan 8.150 nan 0.000 0.478 172 L N -1.708 119.518 121.223 0.004 0.000 2.529 172 L HA 0.225 4.565 4.340 0.001 0.000 0.223 172 L C 1.267 178.127 176.870 -0.015 0.000 1.113 172 L CA 0.740 55.576 54.840 -0.006 0.000 0.861 172 L CB 0.240 42.286 42.059 -0.021 0.000 1.012 172 L HN 0.569 nan 8.230 nan 0.000 0.461 173 G N 1.242 110.033 108.800 -0.014 0.000 2.441 173 G HA2 -0.094 3.867 3.960 0.001 0.000 0.139 173 G HA3 -0.094 3.867 3.960 0.001 0.000 0.139 173 G C -0.311 174.576 174.900 -0.022 0.000 1.067 173 G CA -0.033 45.056 45.100 -0.019 0.000 0.766 173 G HN 0.193 nan 8.290 nan 0.000 0.484 174 M N -2.215 117.374 119.600 -0.017 0.000 2.465 174 M HA 0.726 5.206 4.480 0.001 0.000 0.284 174 M C -3.205 173.088 176.300 -0.011 0.000 1.212 174 M CA -2.100 53.190 55.300 -0.017 0.000 0.910 174 M CB 1.473 34.063 32.600 -0.016 0.000 1.725 174 M HN -0.097 nan 8.290 nan 0.000 0.477 175 P HA 0.035 nan 4.420 nan 0.000 0.270 175 P C 0.331 177.632 177.300 0.001 0.000 1.227 175 P CA -0.454 62.641 63.100 -0.008 0.000 0.788 175 P CB 0.515 32.209 31.700 -0.011 0.000 0.926 176 L N 1.604 122.830 121.223 0.004 0.000 2.072 176 L HA -0.083 4.258 4.340 0.001 0.000 0.205 176 L C 1.817 178.697 176.870 0.015 0.000 1.079 176 L CA 1.916 56.764 54.840 0.012 0.000 0.752 176 L CB -0.909 41.158 42.059 0.013 0.000 0.906 176 L HN 0.140 nan 8.230 nan 0.000 0.436 177 K N -0.232 120.174 120.400 0.010 0.000 2.286 177 K HA -0.211 4.110 4.320 0.001 0.000 0.203 177 K C 2.247 178.857 176.600 0.016 0.000 1.045 177 K CA 1.035 57.329 56.287 0.011 0.000 0.935 177 K CB -0.262 32.241 32.500 0.005 0.000 0.737 177 K HN 0.240 nan 8.250 nan 0.000 0.460 178 R N 0.606 121.114 120.500 0.014 0.000 2.051 178 R HA 0.048 4.388 4.340 0.001 0.000 0.225 178 R C 2.093 178.410 176.300 0.029 0.000 1.155 178 R CA 1.587 57.699 56.100 0.019 0.000 0.945 178 R CB -0.808 29.497 30.300 0.008 0.000 0.840 178 R HN 0.115 nan 8.270 nan 0.000 0.432 179 A N 0.595 123.430 122.820 0.024 0.000 2.084 179 A HA -0.208 4.113 4.320 0.001 0.000 0.221 179 A C 1.829 179.446 177.584 0.054 0.000 1.161 179 A CA 1.877 53.932 52.037 0.031 0.000 0.653 179 A CB -0.535 18.481 19.000 0.027 0.000 0.802 179 A HN 0.550 nan 8.150 nan 0.000 0.457 180 E N -0.609 119.621 120.200 0.051 0.000 2.158 180 E HA 0.034 4.384 4.350 0.001 0.000 0.191 180 E C 2.272 178.924 176.600 0.086 0.000 0.982 180 E CA 0.644 57.082 56.400 0.063 0.000 0.823 180 E CB -0.197 29.528 29.700 0.041 0.000 0.766 180 E HN 0.633 nan 8.360 nan 0.000 0.468 181 A N 0.974 123.836 122.820 0.070 0.000 1.969 181 A HA -0.119 4.201 4.320 0.001 0.000 0.218 181 A C 2.077 179.749 177.584 0.147 0.000 1.169 181 A CA 0.906 52.994 52.037 0.085 0.000 0.635 181 A CB -0.382 18.654 19.000 0.060 0.000 0.810 181 A HN 0.090 nan 8.150 nan 0.000 0.445 182 L N -0.645 120.651 121.223 0.121 0.000 1.982 182 L HA -0.086 4.254 4.340 0.001 0.000 0.206 182 L C 2.401 179.384 176.870 0.189 0.000 1.078 182 L CA 1.213 56.137 54.840 0.141 0.000 0.749 182 L CB -0.617 41.494 42.059 0.086 0.000 0.894 182 L HN 0.300 nan 8.230 nan 0.000 0.436 183 I N -0.472 120.190 120.570 0.152 0.000 2.227 183 I HA -0.432 3.738 4.170 0.001 0.000 0.250 183 I C 2.564 178.751 176.117 0.118 0.000 1.087 183 I CA 1.779 63.163 61.300 0.140 0.000 1.352 183 I CB -0.531 37.536 38.000 0.110 0.000 1.043 183 I HN 0.414 nan 8.210 nan 0.000 0.425 184 H N 0.937 120.035 119.070 0.047 0.000 2.256 184 H HA -0.206 4.350 4.556 0.001 0.000 0.301 184 H C 2.090 177.418 175.328 -0.001 0.000 1.062 184 H CA 1.978 58.017 56.048 -0.015 0.000 1.283 184 H CB -0.309 29.423 29.762 -0.050 0.000 1.379 184 H HN 0.130 nan 8.280 nan 0.000 0.493 185 L N 0.657 122.036 121.223 0.259 0.000 2.064 185 L HA -0.251 4.090 4.340 0.001 0.000 0.216 185 L C 2.465 179.513 176.870 0.296 0.000 1.077 185 L CA 2.129 57.162 54.840 0.322 0.000 0.766 185 L CB -1.095 41.178 42.059 0.357 0.000 0.890 185 L HN 0.514 nan 8.230 nan 0.000 0.435 186 A N -0.821 122.194 122.820 0.325 0.000 1.940 186 A HA -0.283 4.038 4.320 0.001 0.000 0.219 186 A C 2.104 179.638 177.584 -0.083 0.000 1.176 186 A CA 2.271 54.425 52.037 0.195 0.000 0.631 186 A CB -0.967 18.181 19.000 0.248 0.000 0.814 186 A HN 0.739 nan 8.150 nan 0.000 0.446 187 N N -0.140 118.495 118.700 -0.107 0.000 2.106 187 N HA -0.045 4.696 4.740 0.001 0.000 0.188 187 N C 2.077 177.483 175.510 -0.174 0.000 1.029 187 N CA 0.922 53.869 53.050 -0.172 0.000 0.848 187 N CB -0.276 38.060 38.487 -0.250 0.000 1.007 187 N HN 0.481 nan 8.380 nan 0.000 0.423 188 A N 1.620 124.315 122.820 -0.209 0.000 1.903 188 A HA -0.215 4.106 4.320 0.001 0.000 0.219 188 A C 2.354 179.946 177.584 0.014 0.000 1.191 188 A CA 2.070 54.059 52.037 -0.079 0.000 0.638 188 A CB -1.151 17.900 19.000 0.084 0.000 0.823 188 A HN 0.377 nan 8.150 nan 0.000 0.451 189 A N -0.382 122.438 122.820 0.001 0.000 1.859 189 A HA -0.182 4.139 4.320 0.001 0.000 0.218 189 A C 2.218 179.747 177.584 -0.092 0.000 1.209 189 A CA 1.808 53.805 52.037 -0.065 0.000 0.639 189 A CB -0.925 17.846 19.000 -0.383 0.000 0.835 189 A HN 0.520 nan 8.150 nan 0.000 0.450 190 L N -0.023 121.115 121.223 -0.143 0.000 1.997 190 L HA -0.252 4.089 4.340 0.001 0.000 0.216 190 L C 2.211 179.048 176.870 -0.054 0.000 1.074 190 L CA 2.061 56.840 54.840 -0.101 0.000 0.763 190 L CB -0.649 41.349 42.059 -0.102 0.000 0.890 190 L HN 0.733 nan 8.230 nan 0.000 0.434 191 E N 0.168 120.339 120.200 -0.048 0.000 2.320 191 E HA 0.129 4.480 4.350 0.001 0.000 0.189 191 E C 1.032 177.636 176.600 0.005 0.000 1.100 191 E CA 0.399 56.784 56.400 -0.024 0.000 1.009 191 E CB -0.280 29.400 29.700 -0.034 0.000 1.145 191 E HN 0.389 nan 8.360 nan 0.000 0.454 192 G N 1.466 110.275 108.800 0.015 0.000 2.416 192 G HA2 -0.360 3.600 3.960 0.001 0.000 0.301 192 G HA3 -0.360 3.600 3.960 0.001 0.000 0.301 192 G C 0.731 175.678 174.900 0.077 0.000 0.985 192 G CA 1.158 46.286 45.100 0.046 0.000 0.934 192 G HN 0.436 nan 8.290 nan 0.000 0.513 193 T N -1.263 113.352 114.554 0.100 0.000 3.060 193 T HA 0.348 4.699 4.350 0.001 0.000 0.249 193 T C 0.833 175.690 174.700 0.262 0.000 1.079 193 T CA 0.349 62.542 62.100 0.155 0.000 1.013 193 T CB -0.090 68.859 68.868 0.135 0.000 0.975 193 T HN 0.459 nan 8.240 nan 0.000 0.518 194 L N 3.419 124.799 121.223 0.262 0.000 2.262 194 L HA 0.511 4.852 4.340 0.001 0.000 0.288 194 L C -2.565 174.486 176.870 0.301 0.000 1.035 194 L CA -2.200 52.833 54.840 0.321 0.000 0.820 194 L CB 1.008 43.273 42.059 0.344 0.000 1.204 194 L HN -0.186 nan 8.230 nan 0.000 0.424 195 P HA -0.016 nan 4.420 nan 0.000 0.250 195 P C 0.366 177.925 177.300 0.433 0.000 1.161 195 P CA 0.380 63.655 63.100 0.292 0.000 0.863 195 P CB 0.218 32.060 31.700 0.238 0.000 0.827 196 M N 1.052 120.808 119.600 0.261 0.000 2.618 196 M HA 0.045 4.525 4.480 0.001 0.000 0.240 196 M C 0.845 177.270 176.300 0.208 0.000 1.123 196 M CA 0.891 56.349 55.300 0.263 0.000 1.060 196 M CB -0.721 31.983 32.600 0.172 0.000 1.535 196 M HN 0.232 nan 8.290 nan 0.000 0.507 197 T N -0.431 114.188 114.554 0.108 0.000 2.900 197 T HA 0.470 4.821 4.350 0.001 0.000 0.303 197 T C -0.784 173.714 174.700 -0.337 0.000 1.142 197 T CA -0.717 61.376 62.100 -0.013 0.000 1.007 197 T CB 1.706 70.549 68.868 -0.040 0.000 1.156 197 T HN 0.138 nan 8.240 nan 0.000 0.490 198 I N 5.844 126.221 120.570 -0.322 0.000 2.742 198 I HA 0.239 4.410 4.170 0.001 0.000 0.287 198 I C -1.747 174.039 176.117 -0.551 0.000 1.186 198 I CA -1.182 59.763 61.300 -0.593 0.000 1.417 198 I CB 0.814 38.696 38.000 -0.197 0.000 1.377 198 I HN 0.492 nan 8.210 nan 0.000 0.556 199 P HA 0.208 nan 4.420 nan 0.000 0.278 199 P C 0.408 177.521 177.300 -0.312 0.000 1.258 199 P CA -0.435 62.381 63.100 -0.473 0.000 0.811 199 P CB 1.121 32.497 31.700 -0.540 0.000 1.063 200 G N 0.427 109.105 108.800 -0.203 0.000 2.433 200 G HA2 -0.171 3.789 3.960 0.001 0.000 0.216 200 G HA3 -0.171 3.789 3.960 0.001 0.000 0.216 200 G C 0.359 175.181 174.900 -0.130 0.000 1.186 200 G CA 0.714 45.730 45.100 -0.140 0.000 0.779 200 G HN 0.569 nan 8.290 nan 0.000 0.543 201 D N 0.149 120.472 120.400 -0.128 0.000 2.456 201 D HA 0.361 5.002 4.640 0.001 0.000 0.219 201 D C 1.390 177.624 176.300 -0.110 0.000 1.126 201 D CA -0.420 53.524 54.000 -0.094 0.000 0.890 201 D CB 1.354 42.116 40.800 -0.064 0.000 1.025 201 D HN -0.052 nan 8.370 nan 0.000 0.511 202 V N 3.647 123.506 119.914 -0.093 0.000 2.379 202 V HA -0.173 3.948 4.120 0.001 0.000 0.245 202 V C 2.072 178.206 176.094 0.066 0.000 1.044 202 V CA 1.269 63.546 62.300 -0.037 0.000 1.036 202 V CB -0.239 31.601 31.823 0.028 0.000 0.664 202 V HN 0.419 nan 8.190 nan 0.000 0.453 203 E N -0.179 120.041 120.200 0.032 0.000 2.070 203 E HA -0.218 4.133 4.350 0.001 0.000 0.197 203 E C 2.286 178.917 176.600 0.051 0.000 1.004 203 E CA 1.335 57.761 56.400 0.043 0.000 0.805 203 E CB -0.359 29.350 29.700 0.015 0.000 0.744 203 E HN 0.494 nan 8.360 nan 0.000 0.451 204 Q N -0.241 119.575 119.800 0.026 0.000 1.921 204 Q HA -0.148 4.192 4.340 0.001 0.000 0.208 204 Q C 2.236 178.273 176.000 0.061 0.000 0.994 204 Q CA 1.630 57.451 55.803 0.029 0.000 0.857 204 Q CB -0.758 27.981 28.738 0.002 0.000 0.925 204 Q HN 0.312 nan 8.270 nan 0.000 0.421 205 A N 0.929 123.779 122.820 0.051 0.000 1.985 205 A HA -0.277 4.044 4.320 0.001 0.000 0.223 205 A C 2.146 179.900 177.584 0.283 0.000 1.189 205 A CA 2.311 54.428 52.037 0.134 0.000 0.658 205 A CB -0.664 18.313 19.000 -0.038 0.000 0.820 205 A HN 0.423 nan 8.150 nan 0.000 0.464 206 M N -1.413 118.351 119.600 0.273 0.000 2.123 206 M HA -0.118 4.363 4.480 0.001 0.000 0.263 206 M C 2.380 178.725 176.300 0.074 0.000 1.069 206 M CA 1.981 57.390 55.300 0.181 0.000 1.133 206 M CB -0.361 32.330 32.600 0.151 0.000 1.356 206 M HN 0.585 nan 8.290 nan 0.000 0.415 207 K N 0.119 120.561 120.400 0.070 0.000 2.032 207 K HA -0.165 4.155 4.320 0.001 0.000 0.209 207 K C 1.629 178.256 176.600 0.046 0.000 1.048 207 K CA 2.054 58.371 56.287 0.050 0.000 0.927 207 K CB -0.229 32.299 32.500 0.047 0.000 0.712 207 K HN 0.215 nan 8.250 nan 0.000 0.441 208 T N 1.968 116.554 114.554 0.054 0.000 2.803 208 T HA -0.123 4.228 4.350 0.001 0.000 0.269 208 T C 1.760 176.447 174.700 -0.021 0.000 1.052 208 T CA 1.162 63.297 62.100 0.059 0.000 1.136 208 T CB -0.050 68.862 68.868 0.074 0.000 0.864 208 T HN 0.203 nan 8.240 nan 0.000 0.467 209 L N 0.595 121.755 121.223 -0.105 0.000 2.109 209 L HA -0.018 4.322 4.340 0.001 0.000 0.207 209 L C 2.519 179.271 176.870 -0.196 0.000 1.086 209 L CA 1.071 55.694 54.840 -0.362 0.000 0.760 209 L CB -0.378 41.525 42.059 -0.261 0.000 0.910 209 L HN 0.297 nan 8.230 nan 0.000 0.437 210 Q N -0.808 118.966 119.800 -0.043 0.000 2.557 210 Q HA -0.123 4.217 4.340 0.001 0.000 0.217 210 Q C 1.751 177.793 176.000 0.069 0.000 0.978 210 Q CA 1.380 57.194 55.803 0.019 0.000 0.950 210 Q CB -0.078 28.680 28.738 0.034 0.000 0.991 210 Q HN 0.620 nan 8.270 nan 0.000 0.533 211 T N -3.026 111.604 114.554 0.126 0.000 3.039 211 T HA 0.041 4.391 4.350 0.001 0.000 0.250 211 T C 0.493 175.333 174.700 0.232 0.000 1.052 211 T CA -0.338 61.867 62.100 0.175 0.000 1.125 211 T CB -0.063 68.933 68.868 0.213 0.000 0.908 211 T HN -0.059 nan 8.240 nan 0.000 0.473 212 F N 4.704 124.628 119.950 -0.043 0.000 2.604 212 F HA 0.230 4.757 4.527 0.001 0.000 0.393 212 F C -1.800 173.854 175.800 -0.244 0.000 1.043 212 F CA -2.646 55.260 58.000 -0.157 0.000 1.227 212 F CB -0.204 38.783 39.000 -0.021 0.000 1.016 212 F HN 0.122 nan 8.300 nan 0.000 0.556 213 P HA 0.108 nan 4.420 nan 0.000 0.262 213 P C 0.765 178.024 177.300 -0.070 0.000 1.199 213 P CA 1.062 64.040 63.100 -0.203 0.000 0.763 213 P CB 0.703 32.221 31.700 -0.303 0.000 0.790 214 G N 3.407 112.203 108.800 -0.007 0.000 2.232 214 G HA2 -0.209 3.751 3.960 0.001 0.000 0.226 214 G HA3 -0.209 3.751 3.960 0.001 0.000 0.226 214 G C 0.060 174.994 174.900 0.058 0.000 0.996 214 G CA -0.345 44.772 45.100 0.028 0.000 0.626 214 G HN 0.515 nan 8.290 nan 0.000 0.509 215 I N 2.304 122.913 120.570 0.065 0.000 2.304 215 I HA 0.568 4.739 4.170 0.001 0.000 0.291 215 I C 1.110 177.268 176.117 0.067 0.000 1.018 215 I CA -0.052 61.287 61.300 0.066 0.000 1.260 215 I CB 1.223 39.242 38.000 0.032 0.000 1.390 215 I HN 0.196 nan 8.210 nan 0.000 0.475 216 G N 4.507 113.366 108.800 0.100 0.000 2.753 216 G HA2 0.321 4.281 3.960 0.001 0.000 0.285 216 G HA3 0.321 4.281 3.960 0.001 0.000 0.285 216 G C 0.597 175.568 174.900 0.118 0.000 1.344 216 G CA -0.578 44.585 45.100 0.106 0.000 1.050 216 G HN 0.633 nan 8.290 nan 0.000 0.532 217 R N -1.472 119.102 120.500 0.123 0.000 2.091 217 R HA -0.128 4.213 4.340 0.001 0.000 0.238 217 R C 2.101 178.491 176.300 0.151 0.000 1.136 217 R CA 1.964 58.133 56.100 0.114 0.000 0.959 217 R CB -0.308 30.058 30.300 0.110 0.000 0.856 217 R HN 0.656 nan 8.270 nan 0.000 0.437 218 W N 0.739 122.076 121.300 0.061 0.000 2.379 218 W HA -0.125 4.536 4.660 0.001 0.000 0.307 218 W C 1.852 178.440 176.519 0.115 0.000 1.200 218 W CA 2.000 59.396 57.345 0.084 0.000 1.297 218 W CB -0.377 29.129 29.460 0.076 0.000 1.140 218 W HN -0.025 nan 8.180 nan 0.000 0.507 219 T N 0.615 115.365 114.554 0.327 0.000 2.746 219 T HA -0.178 4.172 4.350 0.001 0.000 0.267 219 T C 1.949 176.626 174.700 -0.038 0.000 1.039 219 T CA 1.866 64.063 62.100 0.162 0.000 1.142 219 T CB -0.950 68.072 68.868 0.256 0.000 0.866 219 T HN 0.253 nan 8.240 nan 0.000 0.444 220 A N 1.964 124.765 122.820 -0.032 0.000 1.933 220 A HA -0.146 4.175 4.320 0.001 0.000 0.218 220 A C 2.169 179.677 177.584 -0.127 0.000 1.175 220 A CA 1.713 53.702 52.037 -0.079 0.000 0.628 220 A CB -0.801 18.172 19.000 -0.046 0.000 0.814 220 A HN 0.600 nan 8.150 nan 0.000 0.444 221 N N -1.777 116.835 118.700 -0.147 0.000 2.047 221 N HA -0.186 4.554 4.740 0.001 0.000 0.193 221 N C 1.798 177.137 175.510 -0.285 0.000 1.055 221 N CA 1.501 54.438 53.050 -0.188 0.000 0.847 221 N CB -0.386 37.998 38.487 -0.172 0.000 1.038 221 N HN 0.506 nan 8.380 nan 0.000 0.427 222 Y N 1.116 121.062 120.300 -0.589 0.000 2.228 222 Y HA -0.271 4.280 4.550 0.001 0.000 0.285 222 Y C 1.993 177.654 175.900 -0.398 0.000 1.178 222 Y CA 1.307 59.045 58.100 -0.603 0.000 1.202 222 Y CB -0.530 37.289 38.460 -1.069 0.000 0.974 222 Y HN 0.124 nan 8.280 nan 0.000 0.527 223 F N 0.017 119.633 119.950 -0.557 0.000 2.206 223 F HA 0.021 4.548 4.527 0.001 0.000 0.298 223 F C 2.269 177.588 175.800 -0.802 0.000 1.090 223 F CA 1.267 58.873 58.000 -0.657 0.000 1.323 223 F CB -0.769 37.889 39.000 -0.571 0.000 1.028 223 F HN 0.017 nan 8.300 nan 0.000 0.492 224 A N 0.264 122.581 122.820 -0.838 0.000 1.969 224 A HA -0.090 4.230 4.320 0.001 0.000 0.218 224 A C 2.099 179.404 177.584 -0.465 0.000 1.169 224 A CA 1.525 53.074 52.037 -0.813 0.000 0.635 224 A CB -1.104 17.743 19.000 -0.254 0.000 0.810 224 A HN 0.518 nan 8.150 nan 0.000 0.445 225 L N -0.819 120.140 121.223 -0.439 0.000 2.005 225 L HA -0.067 4.274 4.340 0.001 0.000 0.207 225 L C 2.401 179.012 176.870 -0.432 0.000 1.072 225 L CA 1.717 56.340 54.840 -0.362 0.000 0.744 225 L CB -0.283 41.577 42.059 -0.333 0.000 0.895 225 L HN 0.200 nan 8.230 nan 0.000 0.433 226 R N -0.515 119.625 120.500 -0.600 0.000 2.090 226 R HA 0.134 4.475 4.340 0.001 0.000 0.219 226 R C 2.126 178.085 176.300 -0.569 0.000 1.100 226 R CA 1.028 56.787 56.100 -0.568 0.000 0.991 226 R CB -0.914 28.960 30.300 -0.710 0.000 0.893 226 R HN 0.546 nan 8.270 nan 0.000 0.443 227 G N -0.390 107.878 108.800 -0.887 0.000 2.408 227 G HA2 -0.161 3.799 3.960 0.001 0.000 0.215 227 G HA3 -0.161 3.799 3.960 0.001 0.000 0.215 227 G C 0.704 175.287 174.900 -0.528 0.000 1.156 227 G CA 0.088 44.614 45.100 -0.958 0.000 0.793 227 G HN 0.266 nan 8.290 nan 0.000 0.535 228 W N -0.433 120.533 121.300 -0.557 0.000 3.127 228 W HA 0.368 5.029 4.660 0.001 0.000 0.344 228 W C 0.886 177.253 176.519 -0.253 0.000 1.151 228 W CA -0.594 56.551 57.345 -0.334 0.000 1.765 228 W CB -0.126 29.162 29.460 -0.288 0.000 1.085 228 W HN 0.238 nan 8.180 nan 0.000 0.596 229 Q N -0.662 119.074 119.800 -0.107 0.000 2.480 229 Q HA -0.187 4.154 4.340 0.001 0.000 0.265 229 Q C 0.478 176.429 176.000 -0.081 0.000 1.072 229 Q CA 1.039 56.762 55.803 -0.132 0.000 1.018 229 Q CB -2.150 26.530 28.738 -0.096 0.000 1.433 229 Q HN 0.161 nan 8.270 nan 0.000 0.513 230 A N 0.588 123.385 122.820 -0.038 0.000 2.561 230 A HA 0.083 4.404 4.320 0.001 0.000 0.251 230 A C 1.017 178.563 177.584 -0.063 0.000 1.062 230 A CA 0.286 52.321 52.037 -0.003 0.000 0.761 230 A CB 0.372 19.408 19.000 0.061 0.000 0.986 230 A HN 0.152 nan 8.150 nan 0.000 0.510 231 K N 1.470 121.865 120.400 -0.008 0.000 2.459 231 K HA -0.004 4.317 4.320 0.001 0.000 0.193 231 K C -0.023 176.604 176.600 0.045 0.000 1.030 231 K CA 0.728 57.037 56.287 0.036 0.000 1.026 231 K CB 0.182 32.902 32.500 0.367 0.000 0.809 231 K HN 0.749 nan 8.250 nan 0.000 0.504 232 D N 0.843 121.236 120.400 -0.012 0.000 2.788 232 D HA 0.040 4.681 4.640 0.001 0.000 0.289 232 D C -0.316 176.001 176.300 0.027 0.000 1.340 232 D CA -0.295 53.702 54.000 -0.006 0.000 0.831 232 D CB 0.324 41.070 40.800 -0.090 0.000 1.103 232 D HN -0.112 nan 8.370 nan 0.000 0.476 233 V N -2.521 117.407 119.914 0.023 0.000 3.302 233 V HA 0.792 4.913 4.120 0.001 0.000 0.316 233 V C -0.544 175.634 176.094 0.141 0.000 1.111 233 V CA -0.704 61.620 62.300 0.040 0.000 1.029 233 V CB 1.764 33.561 31.823 -0.043 0.000 1.170 233 V HN -0.010 nan 8.190 nan 0.000 0.452 234 F N -0.024 119.874 119.950 -0.086 0.000 2.690 234 F HA 0.638 5.165 4.527 0.001 0.000 0.311 234 F C -1.540 174.209 175.800 -0.085 0.000 1.111 234 F CA -0.704 57.244 58.000 -0.086 0.000 1.003 234 F CB 1.874 40.871 39.000 -0.006 0.000 1.283 234 F HN 0.445 nan 8.300 nan 0.000 0.442 235 L N 7.237 128.330 121.223 -0.217 0.000 2.360 235 L HA 0.422 4.763 4.340 0.001 0.000 0.265 235 L C -1.877 175.082 176.870 0.148 0.000 1.066 235 L CA -1.484 53.340 54.840 -0.027 0.000 0.929 235 L CB 0.582 42.603 42.059 -0.064 0.000 1.306 235 L HN 0.290 nan 8.230 nan 0.000 0.434 236 P HA 0.034 nan 4.420 nan 0.000 0.249 236 P C -0.228 177.190 177.300 0.195 0.000 1.229 236 P CA 0.438 63.656 63.100 0.196 0.000 0.788 236 P CB 0.576 32.357 31.700 0.134 0.000 1.072 237 D N 0.144 120.708 120.400 0.274 0.000 2.559 237 D HA 0.099 4.740 4.640 0.001 0.000 0.234 237 D C -0.358 176.144 176.300 0.336 0.000 1.226 237 D CA 0.054 54.216 54.000 0.270 0.000 0.830 237 D CB 0.412 41.376 40.800 0.275 0.000 1.028 237 D HN 0.199 nan 8.370 nan 0.000 0.492 238 D N 0.061 120.697 120.400 0.394 0.000 2.303 238 D HA 0.005 4.646 4.640 0.001 0.000 0.236 238 D C 1.211 177.693 176.300 0.303 0.000 1.068 238 D CA -0.640 53.603 54.000 0.405 0.000 0.830 238 D CB 1.103 42.335 40.800 0.720 0.000 1.109 238 D HN -0.168 nan 8.370 nan 0.000 0.496 239 Y N 3.999 124.311 120.300 0.021 0.000 2.073 239 Y HA -0.322 4.228 4.550 0.001 0.000 0.270 239 Y C 1.442 177.389 175.900 0.078 0.000 1.226 239 Y CA 2.026 60.127 58.100 0.001 0.000 1.117 239 Y CB -0.639 37.759 38.460 -0.103 0.000 0.939 239 Y HN 0.586 nan 8.280 nan 0.000 0.504 240 L N -0.177 121.057 121.223 0.017 0.000 2.027 240 L HA -0.189 4.151 4.340 0.001 0.000 0.206 240 L C 2.328 179.310 176.870 0.186 0.000 1.074 240 L CA 1.600 56.409 54.840 -0.052 0.000 0.745 240 L CB -0.874 41.149 42.059 -0.059 0.000 0.898 240 L HN 0.292 nan 8.230 nan 0.000 0.433 241 I N -0.167 120.638 120.570 0.392 0.000 2.208 241 I HA -0.322 3.848 4.170 0.001 0.000 0.245 241 I C 2.425 178.823 176.117 0.468 0.000 1.097 241 I CA 1.456 63.036 61.300 0.467 0.000 1.363 241 I CB -1.299 36.935 38.000 0.390 0.000 1.051 241 I HN 0.378 nan 8.210 nan 0.000 0.413 242 K N 0.520 121.096 120.400 0.294 0.000 2.063 242 K HA -0.206 4.114 4.320 0.001 0.000 0.208 242 K C 2.043 178.773 176.600 0.217 0.000 1.048 242 K CA 1.313 57.747 56.287 0.245 0.000 0.928 242 K CB -0.209 32.393 32.500 0.171 0.000 0.713 242 K HN 0.471 nan 8.250 nan 0.000 0.442 243 Q N 0.149 120.011 119.800 0.105 0.000 2.291 243 Q HA -0.070 4.271 4.340 0.001 0.000 0.205 243 Q C 1.709 177.769 176.000 0.100 0.000 0.970 243 Q CA 0.888 56.715 55.803 0.040 0.000 0.876 243 Q CB 0.117 28.793 28.738 -0.103 0.000 0.935 243 Q HN 0.243 nan 8.270 nan 0.000 0.455 244 R N -0.585 120.035 120.500 0.201 0.000 2.276 244 R HA 0.076 4.417 4.340 0.001 0.000 0.196 244 R C -0.206 176.065 176.300 -0.048 0.000 0.961 244 R CA 0.344 56.530 56.100 0.143 0.000 1.024 244 R CB 0.520 30.960 30.300 0.233 0.000 0.940 244 R HN 0.098 nan 8.270 nan 0.000 0.480 245 F N 1.266 121.323 119.950 0.178 0.000 2.550 245 F HA 0.351 4.879 4.527 0.001 0.000 0.348 245 F C -2.321 173.518 175.800 0.064 0.000 1.219 245 F CA -2.926 55.142 58.000 0.113 0.000 1.203 245 F CB 1.170 40.247 39.000 0.128 0.000 1.436 245 F HN -0.299 nan 8.300 nan 0.000 0.541 246 P HA 0.117 nan 4.420 nan 0.000 0.261 246 P C 1.030 178.387 177.300 0.095 0.000 1.183 246 P CA 1.447 64.602 63.100 0.091 0.000 0.761 246 P CB 0.848 32.567 31.700 0.032 0.000 0.785 247 G N 3.331 112.184 108.800 0.087 0.000 3.548 247 G HA2 -0.366 3.594 3.960 0.001 0.000 0.224 247 G HA3 -0.366 3.594 3.960 0.001 0.000 0.224 247 G C 0.433 175.387 174.900 0.089 0.000 1.351 247 G CA 0.222 45.367 45.100 0.075 0.000 0.905 247 G HN 0.516 nan 8.290 nan 0.000 0.561 248 M N 2.713 122.381 119.600 0.113 0.000 2.175 248 M HA 0.182 4.663 4.480 0.001 0.000 0.355 248 M C 1.416 177.769 176.300 0.088 0.000 1.102 248 M CA 1.427 56.794 55.300 0.111 0.000 0.886 248 M CB -0.030 32.670 32.600 0.167 0.000 1.730 248 M HN 0.769 nan 8.290 nan 0.000 0.475 249 T N 0.062 114.651 114.554 0.058 0.000 2.927 249 T HA 0.367 4.718 4.350 0.001 0.000 0.281 249 T C -2.110 172.605 174.700 0.026 0.000 0.998 249 T CA -1.925 60.203 62.100 0.048 0.000 1.019 249 T CB 1.309 70.201 68.868 0.040 0.000 1.061 249 T HN 0.367 nan 8.240 nan 0.000 0.518 250 P HA -0.115 nan 4.420 nan 0.000 0.217 250 P C 1.529 178.831 177.300 0.003 0.000 1.151 250 P CA 1.683 64.800 63.100 0.028 0.000 0.849 250 P CB -0.233 31.502 31.700 0.058 0.000 0.787 251 A N -0.615 122.210 122.820 0.009 0.000 1.855 251 A HA -0.243 4.077 4.320 0.001 0.000 0.215 251 A C 2.266 179.842 177.584 -0.013 0.000 1.191 251 A CA 1.514 53.551 52.037 -0.000 0.000 0.613 251 A CB -1.341 17.665 19.000 0.008 0.000 0.829 251 A HN 0.148 nan 8.150 nan 0.000 0.442 252 Q N -0.456 119.344 119.800 0.001 0.000 2.112 252 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 252 Q C 2.011 178.003 176.000 -0.014 0.000 0.987 252 Q CA 1.782 57.596 55.803 0.017 0.000 0.858 252 Q CB -0.386 28.379 28.738 0.045 0.000 0.905 252 Q HN 0.756 nan 8.270 nan 0.000 0.420 253 I N -0.113 120.388 120.570 -0.115 0.000 2.110 253 I HA -0.304 3.866 4.170 0.001 0.000 0.236 253 I C 2.609 178.586 176.117 -0.234 0.000 1.068 253 I CA 1.160 62.260 61.300 -0.334 0.000 1.333 253 I CB -0.335 37.373 38.000 -0.487 0.000 1.054 253 I HN 0.152 nan 8.210 nan 0.000 0.402 254 R N 0.876 121.290 120.500 -0.144 0.000 2.134 254 R HA -0.257 4.083 4.340 0.001 0.000 0.248 254 R C 2.549 178.762 176.300 -0.146 0.000 1.143 254 R CA 1.874 57.897 56.100 -0.127 0.000 0.957 254 R CB -0.251 30.020 30.300 -0.047 0.000 0.867 254 R HN 0.231 nan 8.270 nan 0.000 0.441 255 R N -0.833 119.612 120.500 -0.092 0.000 2.097 255 R HA -0.236 4.104 4.340 0.001 0.000 0.236 255 R C 2.267 178.489 176.300 -0.130 0.000 1.135 255 R CA 2.214 58.261 56.100 -0.088 0.000 0.934 255 R CB -0.834 29.441 30.300 -0.040 0.000 0.846 255 R HN 0.360 nan 8.270 nan 0.000 0.431 256 Y N 0.922 121.093 120.300 -0.215 0.000 2.030 256 Y HA -0.297 4.253 4.550 0.001 0.000 0.274 256 Y C 2.225 177.825 175.900 -0.501 0.000 1.153 256 Y CA 1.851 59.798 58.100 -0.254 0.000 1.115 256 Y CB -0.657 37.754 38.460 -0.081 0.000 0.969 256 Y HN 0.175 nan 8.280 nan 0.000 0.488 257 A N 0.279 122.904 122.820 -0.324 0.000 2.204 257 A HA -0.266 4.055 4.320 0.001 0.000 0.220 257 A C 1.899 179.174 177.584 -0.514 0.000 1.165 257 A CA 1.901 53.550 52.037 -0.647 0.000 0.671 257 A CB -0.851 17.460 19.000 -1.149 0.000 0.792 257 A HN 0.752 nan 8.150 nan 0.000 0.473 258 E N -0.237 119.709 120.200 -0.424 0.000 2.204 258 E HA -0.226 4.125 4.350 0.001 0.000 0.194 258 E C 2.057 178.457 176.600 -0.333 0.000 0.989 258 E CA 1.092 57.312 56.400 -0.299 0.000 0.824 258 E CB -0.234 29.325 29.700 -0.235 0.000 0.756 258 E HN 0.898 nan 8.360 nan 0.000 0.477 259 R N 0.499 120.656 120.500 -0.571 0.000 2.241 259 R HA -0.109 4.232 4.340 0.001 0.000 0.224 259 R C 1.045 177.151 176.300 -0.323 0.000 1.101 259 R CA 0.947 56.731 56.100 -0.527 0.000 0.995 259 R CB -0.185 29.658 30.300 -0.762 0.000 0.870 259 R HN 0.224 nan 8.270 nan 0.000 0.463 260 W N 2.166 123.439 121.300 -0.046 0.000 3.278 260 W HA 0.298 4.959 4.660 0.001 0.000 0.308 260 W C 0.321 176.845 176.519 0.008 0.000 1.253 260 W CA -1.212 56.145 57.345 0.020 0.000 1.759 260 W CB -0.232 29.269 29.460 0.067 0.000 1.093 260 W HN 0.036 nan 8.180 nan 0.000 0.648 261 K N 3.450 123.894 120.400 0.073 0.000 2.469 261 K HA -0.048 4.273 4.320 0.001 0.000 0.274 261 K C -1.278 175.260 176.600 -0.103 0.000 0.983 261 K CA -0.354 55.908 56.287 -0.041 0.000 0.974 261 K CB 1.181 33.624 32.500 -0.095 0.000 0.913 261 K HN -0.210 nan 8.250 nan 0.000 0.493 262 P HA 0.089 nan 4.420 nan 0.000 0.254 262 P C -1.132 175.755 177.300 -0.689 0.000 1.620 262 P CA -0.113 62.661 63.100 -0.544 0.000 1.050 262 P CB -0.179 31.089 31.700 -0.720 0.000 1.539 263 W N 0.014 121.397 121.300 0.138 0.000 1.710 263 W HA 0.445 5.106 4.660 0.001 0.000 0.326 263 W C 1.495 178.137 176.519 0.206 0.000 0.801 263 W CA -0.652 56.810 57.345 0.195 0.000 2.715 263 W CB 0.379 29.956 29.460 0.196 0.000 1.934 263 W HN -0.149 nan 8.180 nan 0.000 0.609 264 R N -0.217 120.475 120.500 0.320 0.000 2.189 264 R HA -0.083 4.257 4.340 0.001 0.000 0.223 264 R C 1.972 178.448 176.300 0.293 0.000 1.092 264 R CA 1.335 57.667 56.100 0.388 0.000 0.989 264 R CB 0.013 30.517 30.300 0.341 0.000 0.876 264 R HN 0.093 nan 8.270 nan 0.000 0.457 265 S N -0.187 115.572 115.700 0.098 0.000 2.383 265 S HA -0.122 4.349 4.470 0.001 0.000 0.227 265 S C 1.344 175.804 174.600 -0.235 0.000 1.026 265 S CA 1.131 59.236 58.200 -0.158 0.000 0.981 265 S CB -0.170 62.847 63.200 -0.305 0.000 0.818 265 S HN 0.329 nan 8.310 nan 0.000 0.472 266 Y N 1.531 121.845 120.300 0.023 0.000 2.243 266 Y HA 0.122 4.673 4.550 0.001 0.000 0.293 266 Y C 2.632 178.505 175.900 -0.045 0.000 1.124 266 Y CA 0.343 58.417 58.100 -0.044 0.000 1.159 266 Y CB -0.914 37.523 38.460 -0.038 0.000 1.008 266 Y HN 0.237 nan 8.280 nan 0.000 0.527 267 A N 0.025 122.891 122.820 0.077 0.000 1.940 267 A HA -0.205 4.116 4.320 0.001 0.000 0.219 267 A C 2.188 179.631 177.584 -0.234 0.000 1.176 267 A CA 1.751 53.627 52.037 -0.269 0.000 0.631 267 A CB -1.077 17.702 19.000 -0.368 0.000 0.814 267 A HN 0.417 nan 8.150 nan 0.000 0.446 268 L N -0.044 121.099 121.223 -0.134 0.000 1.970 268 L HA -0.138 4.202 4.340 0.001 0.000 0.212 268 L C 2.324 178.922 176.870 -0.452 0.000 1.071 268 L CA 1.929 56.435 54.840 -0.558 0.000 0.751 268 L CB -0.766 40.778 42.059 -0.858 0.000 0.889 268 L HN 0.416 nan 8.230 nan 0.000 0.432 269 L N -1.106 119.928 121.223 -0.316 0.000 2.081 269 L HA -0.284 4.056 4.340 0.001 0.000 0.212 269 L C 2.527 179.319 176.870 -0.131 0.000 1.080 269 L CA 1.552 56.302 54.840 -0.150 0.000 0.754 269 L CB -0.855 41.055 42.059 -0.247 0.000 0.893 269 L HN 0.421 nan 8.230 nan 0.000 0.433 270 H N -0.795 118.124 119.070 -0.251 0.000 2.457 270 H HA -0.055 4.502 4.556 0.001 0.000 0.294 270 H C 2.212 177.386 175.328 -0.256 0.000 1.064 270 H CA 1.316 57.201 56.048 -0.272 0.000 1.330 270 H CB 0.130 29.676 29.762 -0.360 0.000 1.395 270 H HN 0.265 nan 8.280 nan 0.000 0.541 271 I N -1.457 118.975 120.570 -0.230 0.000 2.339 271 I HA -0.198 3.972 4.170 0.001 0.000 0.245 271 I C 1.768 177.930 176.117 0.075 0.000 1.096 271 I CA 0.191 61.300 61.300 -0.318 0.000 1.408 271 I CB -0.123 37.557 38.000 -0.533 0.000 1.092 271 I HN 0.308 nan 8.210 nan 0.000 0.423 272 W N 1.309 122.602 121.300 -0.012 0.000 2.289 272 W HA -0.240 4.421 4.660 0.001 0.000 0.328 272 W C 1.608 178.221 176.519 0.156 0.000 1.241 272 W CA 1.008 58.421 57.345 0.114 0.000 1.221 272 W CB -1.339 28.274 29.460 0.255 0.000 1.175 272 W HN 0.056 nan 8.180 nan 0.000 0.457 273 Y N 0.615 121.167 120.300 0.420 0.000 3.103 273 Y HA 0.164 4.714 4.550 0.001 0.000 0.389 273 Y C 0.082 176.106 175.900 0.207 0.000 1.082 273 Y CA 0.768 59.080 58.100 0.354 0.000 1.987 273 Y CB -0.689 38.193 38.460 0.704 0.000 2.096 273 Y HN -0.297 nan 8.280 nan 0.000 0.423 274 T N 0.131 114.805 114.554 0.201 0.000 3.424 274 T HA 0.009 4.360 4.350 0.001 0.000 0.293 274 T C -0.550 174.241 174.700 0.151 0.000 0.788 274 T CA -0.766 61.426 62.100 0.154 0.000 1.337 274 T CB 0.108 69.052 68.868 0.126 0.000 0.948 274 T HN 0.368 nan 8.240 nan 0.000 0.534 275 E N 0.868 121.125 120.200 0.094 0.000 2.413 275 E HA 0.361 4.712 4.350 0.001 0.000 0.263 275 E C 1.356 178.013 176.600 0.094 0.000 1.015 275 E CA 1.558 57.998 56.400 0.068 0.000 0.916 275 E CB 0.237 29.945 29.700 0.013 0.000 0.947 275 E HN 0.835 nan 8.360 nan 0.000 0.440 276 G N 3.705 112.556 108.800 0.084 0.000 2.225 276 G HA2 -0.316 3.645 3.960 0.001 0.000 0.254 276 G HA3 -0.316 3.645 3.960 0.001 0.000 0.254 276 G C -0.102 174.845 174.900 0.078 0.000 0.988 276 G CA 0.106 45.242 45.100 0.059 0.000 0.625 276 G HN 0.694 nan 8.290 nan 0.000 0.527 277 W N 2.688 123.970 121.300 -0.030 0.000 2.148 277 W HA 0.522 5.182 4.660 0.001 0.000 0.347 277 W C 0.717 177.174 176.519 -0.104 0.000 1.288 277 W CA 1.162 58.479 57.345 -0.047 0.000 1.252 277 W CB 0.392 29.831 29.460 -0.034 0.000 1.156 277 W HN 0.592 nan 8.180 nan 0.000 0.580 278 Q N 5.304 124.451 119.800 -1.088 0.000 2.426 278 Q HA 0.399 4.740 4.340 0.001 0.000 0.278 278 Q C -2.718 172.300 176.000 -1.636 0.000 1.007 278 Q CA -2.139 53.064 55.803 -1.000 0.000 0.850 278 Q CB 2.022 30.471 28.738 -0.482 0.000 1.427 278 Q HN 0.212 nan 8.270 nan 0.000 0.391 279 P HA -0.009 nan 4.420 nan 0.000 0.271 279 P C -0.697 176.398 177.300 -0.342 0.000 1.238 279 P CA 0.036 62.702 63.100 -0.724 0.000 0.794 279 P CB 0.664 32.051 31.700 -0.521 0.000 0.959 280 D N -0.169 120.237 120.400 0.010 0.000 2.447 280 D HA 0.150 4.790 4.640 0.001 0.000 0.265 280 D C 0.618 176.942 176.300 0.039 0.000 1.250 280 D CA -0.201 53.821 54.000 0.036 0.000 1.046 280 D CB 0.547 41.425 40.800 0.131 0.000 1.095 280 D HN 0.368 nan 8.370 nan 0.000 0.555 281 E N 0.000 120.214 120.200 0.023 0.000 2.725 281 E HA 0.000 4.351 4.350 0.001 0.000 0.291 281 E CA 0.000 56.411 56.400 0.018 0.000 0.976 281 E CB 0.000 29.701 29.700 0.002 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440