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 3kwm_1_A DATA FIRST_RESID 7 DATA SEQUENCE NNQDELKKLA ATEAAKSITT EITLGVGTGS TVGFLIEELV NYRDKIKTVV DATA SEQUENCE SSSEDSTRKL KALGFDVVDL NYAGEIDLYI DGADECNNHK ELIKGGGAAL DATA SEQUENCE TREKICVAAA KKFICIIDES KKVNTLGNFP LPIEVIPMAR SYIARQIVKL DATA SEQUENCE GGQPVYREQT ITDNGNVILD VYNLKIDNPL KLETELNQIT GVVTNGIFAL DATA SEQUENCE KPADTVIMAT KDSNIVVL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.509 175.510 -0.002 0.000 1.280 7 N CA 0.000 53.051 53.050 0.002 0.000 0.885 7 N CB 0.000 38.491 38.487 0.007 0.000 1.341 8 N N -0.035 118.659 118.700 -0.010 0.000 2.536 8 N HA 0.048 4.790 4.740 0.002 0.000 0.286 8 N C 0.510 175.999 175.510 -0.036 0.000 1.577 8 N CA -0.383 52.653 53.050 -0.023 0.000 0.883 8 N CB 0.464 38.933 38.487 -0.030 0.000 1.390 8 N HN 0.708 nan 8.380 nan 0.000 0.491 9 Q N 0.525 120.314 119.800 -0.018 0.000 2.135 9 Q HA -0.168 4.173 4.340 0.002 0.000 0.204 9 Q C 0.243 176.217 176.000 -0.043 0.000 0.981 9 Q CA 1.885 57.677 55.803 -0.019 0.000 0.856 9 Q CB 0.121 28.866 28.738 0.011 0.000 0.902 9 Q HN 0.268 nan 8.270 nan 0.000 0.425 10 D N 0.182 120.567 120.400 -0.025 0.000 2.117 10 D HA -0.163 4.479 4.640 0.002 0.000 0.197 10 D C 1.782 177.876 176.300 -0.345 0.000 0.987 10 D CA 1.042 55.001 54.000 -0.069 0.000 0.829 10 D CB -0.097 40.765 40.800 0.103 0.000 0.961 10 D HN 0.323 nan 8.370 nan 0.000 0.460 11 E N 0.421 120.497 120.200 -0.207 0.000 2.110 11 E HA -0.096 4.255 4.350 0.002 0.000 0.193 11 E C 2.500 178.960 176.600 -0.234 0.000 0.988 11 E CA 0.346 56.613 56.400 -0.221 0.000 0.804 11 E CB -0.225 29.407 29.700 -0.115 0.000 0.745 11 E HN 0.378 nan 8.360 nan 0.000 0.458 12 L N 0.809 121.927 121.223 -0.176 0.000 2.027 12 L HA -0.157 4.185 4.340 0.002 0.000 0.206 12 L C 2.523 179.285 176.870 -0.180 0.000 1.074 12 L CA 1.223 55.979 54.840 -0.141 0.000 0.745 12 L CB -0.507 41.500 42.059 -0.087 0.000 0.898 12 L HN 0.057 nan 8.230 nan 0.000 0.433 13 K N 0.564 120.833 120.400 -0.219 0.000 2.020 13 K HA -0.277 4.044 4.320 0.002 0.000 0.212 13 K C 2.182 178.569 176.600 -0.355 0.000 1.050 13 K CA 1.824 57.981 56.287 -0.217 0.000 0.929 13 K CB -0.235 32.202 32.500 -0.105 0.000 0.714 13 K HN 0.161 nan 8.250 nan 0.000 0.443 14 K N 1.025 120.961 120.400 -0.773 0.000 2.103 14 K HA -0.177 4.145 4.320 0.002 0.000 0.207 14 K C 2.178 178.634 176.600 -0.240 0.000 1.048 14 K CA 0.999 56.906 56.287 -0.633 0.000 0.930 14 K CB -0.107 31.934 32.500 -0.764 0.000 0.716 14 K HN 0.002 nan 8.250 nan 0.000 0.444 15 L N 0.768 121.866 121.223 -0.208 0.000 2.017 15 L HA -0.122 4.219 4.340 0.002 0.000 0.208 15 L C 2.242 179.063 176.870 -0.083 0.000 1.073 15 L CA 2.092 56.863 54.840 -0.115 0.000 0.745 15 L CB -0.658 41.340 42.059 -0.102 0.000 0.894 15 L HN 0.236 nan 8.230 nan 0.000 0.432 16 A N -0.711 122.055 122.820 -0.090 0.000 1.902 16 A HA -0.134 4.187 4.320 0.002 0.000 0.217 16 A C 2.419 179.971 177.584 -0.054 0.000 1.181 16 A CA 1.842 53.838 52.037 -0.068 0.000 0.623 16 A CB -1.140 17.819 19.000 -0.069 0.000 0.818 16 A HN 0.567 nan 8.150 nan 0.000 0.443 17 A N -1.054 121.742 122.820 -0.041 0.000 1.873 17 A HA -0.064 4.258 4.320 0.002 0.000 0.215 17 A C 2.303 179.882 177.584 -0.009 0.000 1.186 17 A CA 2.227 54.258 52.037 -0.009 0.000 0.616 17 A CB -1.263 17.776 19.000 0.064 0.000 0.823 17 A HN 0.422 nan 8.150 nan 0.000 0.442 18 T N -0.418 114.136 114.554 0.000 0.000 2.788 18 T HA -0.133 4.219 4.350 0.002 0.000 0.268 18 T C 1.898 176.608 174.700 0.016 0.000 1.044 18 T CA 1.735 63.851 62.100 0.027 0.000 1.139 18 T CB -0.197 68.684 68.868 0.022 0.000 0.867 18 T HN 0.617 nan 8.240 nan 0.000 0.454 19 E N 1.524 121.717 120.200 -0.012 0.000 2.047 19 E HA 0.001 4.352 4.350 0.002 0.000 0.191 19 E C 2.257 178.834 176.600 -0.038 0.000 0.987 19 E CA 1.313 57.702 56.400 -0.018 0.000 0.799 19 E CB -0.589 29.093 29.700 -0.031 0.000 0.752 19 E HN 0.413 nan 8.360 nan 0.000 0.449 20 A N 0.896 123.680 122.820 -0.060 0.000 1.908 20 A HA -0.089 4.233 4.320 0.002 0.000 0.218 20 A C 2.448 179.949 177.584 -0.137 0.000 1.181 20 A CA 2.112 54.096 52.037 -0.088 0.000 0.627 20 A CB -1.106 17.838 19.000 -0.092 0.000 0.818 20 A HN 0.389 nan 8.150 nan 0.000 0.445 21 A N -0.176 122.544 122.820 -0.167 0.000 2.076 21 A HA -0.178 4.144 4.320 0.002 0.000 0.220 21 A C 1.970 179.248 177.584 -0.509 0.000 1.160 21 A CA 1.761 53.572 52.037 -0.378 0.000 0.653 21 A CB -0.459 18.361 19.000 -0.300 0.000 0.801 21 A HN 0.596 nan 8.150 nan 0.000 0.455 22 K N 0.017 120.327 120.400 -0.148 0.000 2.362 22 K HA 0.001 4.323 4.320 0.002 0.000 0.200 22 K C 1.617 178.195 176.600 -0.036 0.000 1.046 22 K CA 1.033 57.324 56.287 0.007 0.000 0.952 22 K CB -0.049 32.487 32.500 0.061 0.000 0.753 22 K HN 0.385 nan 8.250 nan 0.000 0.466 23 S N 1.015 116.655 115.700 -0.100 0.000 2.561 23 S HA 0.076 4.547 4.470 0.002 0.000 0.225 23 S C 0.690 175.239 174.600 -0.086 0.000 0.977 23 S CA 0.305 58.462 58.200 -0.072 0.000 0.926 23 S CB -0.072 63.087 63.200 -0.069 0.000 0.769 23 S HN 0.194 nan 8.310 nan 0.000 0.533 24 I N 3.062 123.526 120.570 -0.178 0.000 2.293 24 I HA 0.060 4.232 4.170 0.002 0.000 0.299 24 I C 1.306 177.438 176.117 0.025 0.000 1.153 24 I CA -0.035 61.182 61.300 -0.139 0.000 1.302 24 I CB 0.257 38.057 38.000 -0.333 0.000 1.460 24 I HN 0.171 nan 8.210 nan 0.000 0.552 25 T N -0.900 113.678 114.554 0.041 0.000 2.975 25 T HA 0.166 4.518 4.350 0.002 0.000 0.257 25 T C 0.659 175.398 174.700 0.065 0.000 1.003 25 T CA 0.142 62.285 62.100 0.073 0.000 0.932 25 T CB 0.203 69.099 68.868 0.047 0.000 1.087 25 T HN 0.523 nan 8.240 nan 0.000 0.512 26 T N -0.984 113.602 114.554 0.053 0.000 2.838 26 T HA 0.626 4.978 4.350 0.002 0.000 0.292 26 T C -1.120 173.610 174.700 0.051 0.000 1.113 26 T CA -0.821 61.308 62.100 0.048 0.000 1.008 26 T CB 1.926 70.814 68.868 0.034 0.000 1.259 26 T HN -0.020 nan 8.240 nan 0.000 0.520 27 E N 0.777 121.006 120.200 0.048 0.000 2.328 27 E HA 0.425 4.777 4.350 0.002 0.000 0.265 27 E C -0.223 176.401 176.600 0.041 0.000 1.057 27 E CA -0.126 56.303 56.400 0.049 0.000 0.916 27 E CB -0.277 29.449 29.700 0.044 0.000 0.993 27 E HN 0.611 nan 8.360 nan 0.000 0.446 28 I N -0.122 120.473 120.570 0.041 0.000 3.042 28 I HA 0.531 4.702 4.170 0.002 0.000 0.310 28 I C -0.525 175.612 176.117 0.034 0.000 1.117 28 I CA -1.049 60.270 61.300 0.032 0.000 1.003 28 I CB 2.464 40.476 38.000 0.020 0.000 1.228 28 I HN 0.056 nan 8.210 nan 0.000 0.443 29 T N 4.792 119.366 114.554 0.033 0.000 2.723 29 T HA 0.442 4.793 4.350 0.002 0.000 0.297 29 T C -0.384 174.334 174.700 0.031 0.000 0.925 29 T CA -0.118 62.004 62.100 0.036 0.000 1.030 29 T CB 0.487 69.379 68.868 0.040 0.000 0.905 29 T HN 0.419 nan 8.240 nan 0.000 0.502 30 L N 4.019 125.251 121.223 0.015 0.000 2.307 30 L HA 0.747 5.088 4.340 0.002 0.000 0.282 30 L C 0.378 177.264 176.870 0.027 0.000 1.051 30 L CA 0.038 54.876 54.840 -0.003 0.000 0.804 30 L CB 0.909 42.927 42.059 -0.069 0.000 1.197 30 L HN 0.641 nan 8.230 nan 0.000 0.431 31 G N 4.283 113.134 108.800 0.084 0.000 2.415 31 G HA2 0.605 4.567 3.960 0.002 0.000 0.327 31 G HA3 0.605 4.567 3.960 0.002 0.000 0.327 31 G C -1.603 173.323 174.900 0.044 0.000 1.182 31 G CA -0.440 44.787 45.100 0.212 0.000 0.924 31 G HN 0.526 nan 8.290 nan 0.000 0.470 32 V N 1.753 121.682 119.914 0.024 0.000 2.540 32 V HA 0.696 4.818 4.120 0.002 0.000 0.302 32 V C 1.081 177.105 176.094 -0.116 0.000 1.035 32 V CA -0.177 62.031 62.300 -0.154 0.000 0.873 32 V CB 1.372 33.129 31.823 -0.111 0.000 0.992 32 V HN 0.959 nan 8.190 nan 0.000 0.428 33 G N 3.403 112.016 108.800 -0.311 0.000 2.489 33 G HA2 0.515 4.476 3.960 0.002 0.000 0.271 33 G HA3 0.515 4.476 3.960 0.002 0.000 0.271 33 G C -0.230 174.647 174.900 -0.039 0.000 1.427 33 G CA -0.084 44.932 45.100 -0.140 0.000 1.057 33 G HN 0.632 nan 8.290 nan 0.000 0.532 34 T N -1.312 113.233 114.554 -0.016 0.000 2.909 34 T HA 0.714 5.065 4.350 0.002 0.000 0.299 34 T C 0.104 174.793 174.700 -0.019 0.000 1.073 34 T CA 0.580 62.675 62.100 -0.009 0.000 0.999 34 T CB 1.684 70.562 68.868 0.017 0.000 1.098 34 T HN 1.953 nan 8.240 nan 0.000 0.477 35 G N 1.056 109.844 108.800 -0.020 0.000 2.371 35 G HA2 0.089 4.051 3.960 0.002 0.000 0.663 35 G HA3 0.089 4.051 3.960 0.002 0.000 0.663 35 G C 0.810 175.694 174.900 -0.025 0.000 1.311 35 G CA 0.296 45.387 45.100 -0.016 0.000 0.985 35 G HN 1.101 nan 8.290 nan 0.000 0.566 36 S N -1.326 114.370 115.700 -0.006 0.000 2.356 36 S HA -0.110 4.361 4.470 0.002 0.000 0.223 36 S C 2.256 176.892 174.600 0.059 0.000 1.032 36 S CA 2.734 60.928 58.200 -0.009 0.000 1.005 36 S CB -0.815 62.411 63.200 0.044 0.000 0.867 36 S HN 1.260 nan 8.310 nan 0.000 0.449 37 T N 2.250 116.877 114.554 0.121 0.000 2.746 37 T HA -0.006 4.346 4.350 0.002 0.000 0.267 37 T C 1.884 176.674 174.700 0.149 0.000 1.039 37 T CA 1.377 63.598 62.100 0.202 0.000 1.142 37 T CB -0.658 68.260 68.868 0.083 0.000 0.866 37 T HN 0.269 nan 8.240 nan 0.000 0.444 38 V N 1.530 121.464 119.914 0.032 0.000 2.594 38 V HA -0.083 4.038 4.120 0.002 0.000 0.253 38 V C 2.824 178.897 176.094 -0.035 0.000 1.069 38 V CA 1.705 63.994 62.300 -0.018 0.000 1.082 38 V CB -1.325 30.462 31.823 -0.060 0.000 0.680 38 V HN 0.617 nan 8.190 nan 0.000 0.469 39 G N -0.420 108.328 108.800 -0.086 0.000 2.469 39 G HA2 -0.268 3.693 3.960 0.002 0.000 0.220 39 G HA3 -0.268 3.693 3.960 0.002 0.000 0.220 39 G C 1.398 176.169 174.900 -0.216 0.000 1.136 39 G CA 0.935 45.916 45.100 -0.199 0.000 0.759 39 G HN 0.500 nan 8.290 nan 0.000 0.562 40 F N 0.100 120.040 119.950 -0.016 0.000 2.259 40 F HA 0.163 4.692 4.527 0.003 0.000 0.298 40 F C 2.426 178.218 175.800 -0.013 0.000 1.088 40 F CA 0.299 58.294 58.000 -0.009 0.000 1.358 40 F CB -0.324 38.670 39.000 -0.011 0.000 1.040 40 F HN 0.030 nan 8.300 nan 0.000 0.505 41 L N 0.445 121.751 121.223 0.138 0.000 2.017 41 L HA -0.205 4.136 4.340 0.002 0.000 0.208 41 L C 2.181 179.050 176.870 -0.000 0.000 1.073 41 L CA 2.008 56.871 54.840 0.038 0.000 0.745 41 L CB -0.750 41.294 42.059 -0.026 0.000 0.894 41 L HN 0.159 nan 8.230 nan 0.000 0.432 42 I N 0.401 120.956 120.570 -0.025 0.000 2.208 42 I HA -0.329 3.842 4.170 0.002 0.000 0.245 42 I C 2.527 178.664 176.117 0.033 0.000 1.097 42 I CA 1.640 62.915 61.300 -0.041 0.000 1.363 42 I CB -0.235 37.738 38.000 -0.045 0.000 1.051 42 I HN 0.337 nan 8.210 nan 0.000 0.413 43 E N 1.284 121.515 120.200 0.053 0.000 2.110 43 E HA -0.291 4.061 4.350 0.002 0.000 0.193 43 E C 1.923 178.601 176.600 0.130 0.000 0.988 43 E CA 1.402 57.857 56.400 0.091 0.000 0.804 43 E CB -0.061 29.683 29.700 0.075 0.000 0.745 43 E HN 0.356 nan 8.360 nan 0.000 0.458 44 E N -0.018 120.261 120.200 0.132 0.000 2.347 44 E HA -0.055 4.297 4.350 0.002 0.000 0.196 44 E C 1.623 178.371 176.600 0.247 0.000 1.008 44 E CA 0.629 57.131 56.400 0.171 0.000 0.852 44 E CB -0.224 29.570 29.700 0.157 0.000 0.783 44 E HN 0.438 nan 8.360 nan 0.000 0.505 45 L N 0.134 121.470 121.223 0.189 0.000 2.362 45 L HA -0.074 4.267 4.340 0.002 0.000 0.219 45 L C 2.179 179.320 176.870 0.452 0.000 1.134 45 L CA 0.763 55.733 54.840 0.217 0.000 0.807 45 L CB -0.547 41.405 42.059 -0.178 0.000 0.927 45 L HN 0.197 nan 8.230 nan 0.000 0.447 46 V N -3.340 116.806 119.914 0.387 0.000 3.078 46 V HA -0.108 4.013 4.120 0.002 0.000 0.265 46 V C 1.548 177.737 176.094 0.158 0.000 1.122 46 V CA 1.491 63.964 62.300 0.289 0.000 1.141 46 V CB -0.688 31.230 31.823 0.159 0.000 0.735 46 V HN 0.470 nan 8.190 nan 0.000 0.498 47 N N -0.697 118.080 118.700 0.129 0.000 2.280 47 N HA 0.155 4.897 4.740 0.002 0.000 0.192 47 N C 0.147 175.434 175.510 -0.372 0.000 1.109 47 N CA 0.535 53.503 53.050 -0.137 0.000 0.855 47 N CB 0.307 38.646 38.487 -0.247 0.000 0.974 47 N HN 0.747 nan 8.380 nan 0.000 0.482 48 Y N -0.611 119.755 120.300 0.110 0.000 2.738 48 Y HA 0.341 4.893 4.550 0.003 0.000 0.249 48 Y C 1.456 177.441 175.900 0.142 0.000 1.153 48 Y CA -0.523 57.634 58.100 0.095 0.000 1.165 48 Y CB 0.416 38.913 38.460 0.061 0.000 1.235 48 Y HN -0.170 nan 8.280 nan 0.000 0.559 49 R N 0.833 121.490 120.500 0.262 0.000 2.170 49 R HA -0.174 4.167 4.340 0.002 0.000 0.242 49 R C 1.250 177.642 176.300 0.152 0.000 1.145 49 R CA 1.842 58.081 56.100 0.232 0.000 0.984 49 R CB -0.195 30.154 30.300 0.081 0.000 0.869 49 R HN 0.496 nan 8.270 nan 0.000 0.455 50 D N 0.141 120.607 120.400 0.110 0.000 2.312 50 D HA -0.141 4.500 4.640 0.002 0.000 0.211 50 D C 0.965 177.324 176.300 0.098 0.000 0.964 50 D CA 1.093 55.141 54.000 0.079 0.000 0.877 50 D CB -0.007 40.821 40.800 0.047 0.000 0.924 50 D HN 0.202 nan 8.370 nan 0.000 0.515 51 K N -0.514 119.970 120.400 0.141 0.000 2.380 51 K HA 0.310 4.631 4.320 0.002 0.000 0.198 51 K C 0.382 177.052 176.600 0.116 0.000 1.070 51 K CA -0.162 56.201 56.287 0.127 0.000 1.040 51 K CB 1.244 33.837 32.500 0.156 0.000 0.903 51 K HN 0.076 nan 8.250 nan 0.000 0.549 52 I N 2.325 122.986 120.570 0.152 0.000 2.269 52 I HA 0.071 4.242 4.170 0.002 0.000 0.293 52 I C 1.185 177.385 176.117 0.137 0.000 1.106 52 I CA -0.114 61.267 61.300 0.135 0.000 1.248 52 I CB 0.866 38.961 38.000 0.158 0.000 1.444 52 I HN 0.036 nan 8.210 nan 0.000 0.497 53 K N 3.316 123.770 120.400 0.091 0.000 2.116 53 K HA 0.083 4.404 4.320 0.002 0.000 0.203 53 K C 0.007 176.654 176.600 0.078 0.000 1.052 53 K CA 1.045 57.378 56.287 0.077 0.000 0.952 53 K CB 0.418 32.952 32.500 0.057 0.000 0.729 53 K HN 0.568 nan 8.250 nan 0.000 0.446 54 T N 0.018 114.616 114.554 0.074 0.000 2.982 54 T HA 0.357 4.708 4.350 0.002 0.000 0.321 54 T C -1.598 173.135 174.700 0.055 0.000 1.229 54 T CA -0.810 61.330 62.100 0.067 0.000 1.044 54 T CB 2.263 71.164 68.868 0.055 0.000 1.184 54 T HN -0.217 nan 8.240 nan 0.000 0.477 55 V N 2.483 122.431 119.914 0.057 0.000 2.540 55 V HA 0.657 4.778 4.120 0.002 0.000 0.302 55 V C -0.388 175.731 176.094 0.043 0.000 1.035 55 V CA -0.767 61.549 62.300 0.026 0.000 0.873 55 V CB 1.916 33.736 31.823 -0.004 0.000 0.992 55 V HN 0.744 nan 8.190 nan 0.000 0.428 56 V N 3.190 123.131 119.914 0.045 0.000 2.513 56 V HA 0.626 4.748 4.120 0.002 0.000 0.299 56 V C 0.105 176.240 176.094 0.068 0.000 1.035 56 V CA -0.229 62.106 62.300 0.059 0.000 0.889 56 V CB 2.016 33.874 31.823 0.059 0.000 0.988 56 V HN 0.897 nan 8.190 nan 0.000 0.440 57 S N 1.943 117.681 115.700 0.063 0.000 2.503 57 S HA 0.392 4.864 4.470 0.002 0.000 0.301 57 S C 0.963 175.608 174.600 0.074 0.000 1.087 57 S CA 0.035 58.274 58.200 0.065 0.000 1.042 57 S CB 1.837 65.063 63.200 0.043 0.000 1.043 57 S HN 0.955 nan 8.310 nan 0.000 0.489 58 S N 2.309 118.070 115.700 0.102 0.000 2.558 58 S HA 0.250 4.721 4.470 0.002 0.000 0.217 58 S C 0.517 175.152 174.600 0.058 0.000 0.975 58 S CA 0.261 58.515 58.200 0.091 0.000 0.912 58 S CB -0.454 62.844 63.200 0.162 0.000 0.776 58 S HN 1.061 nan 8.310 nan 0.000 0.526 59 S N -0.519 115.209 115.700 0.047 0.000 2.596 59 S HA 0.512 4.984 4.470 0.002 0.000 0.270 59 S C -0.072 174.545 174.600 0.029 0.000 1.155 59 S CA -0.765 57.456 58.200 0.035 0.000 0.827 59 S CB 1.136 64.355 63.200 0.031 0.000 1.130 59 S HN -0.083 nan 8.310 nan 0.000 0.467 60 E N 1.043 121.259 120.200 0.026 0.000 2.208 60 E HA -0.081 4.271 4.350 0.002 0.000 0.193 60 E C 1.248 177.860 176.600 0.019 0.000 0.988 60 E CA 1.443 57.857 56.400 0.023 0.000 0.828 60 E CB -0.413 29.300 29.700 0.022 0.000 0.763 60 E HN 0.866 nan 8.360 nan 0.000 0.478 61 D N 0.376 120.785 120.400 0.015 0.000 2.097 61 D HA -0.094 4.548 4.640 0.002 0.000 0.195 61 D C 1.886 178.189 176.300 0.005 0.000 0.989 61 D CA 1.546 55.551 54.000 0.008 0.000 0.827 61 D CB 0.118 40.920 40.800 0.004 0.000 0.966 61 D HN -0.098 nan 8.370 nan 0.000 0.456 62 S N -0.975 114.729 115.700 0.006 0.000 2.368 62 S HA -0.136 4.336 4.470 0.002 0.000 0.225 62 S C 2.035 176.642 174.600 0.012 0.000 1.030 62 S CA 1.493 59.693 58.200 0.000 0.000 0.999 62 S CB -0.561 62.638 63.200 -0.001 0.000 0.844 62 S HN 0.374 nan 8.310 nan 0.000 0.459 63 T N 1.759 116.327 114.554 0.023 0.000 2.720 63 T HA -0.157 4.194 4.350 0.002 0.000 0.268 63 T C 1.873 176.596 174.700 0.038 0.000 1.037 63 T CA 1.499 63.619 62.100 0.034 0.000 1.144 63 T CB -0.235 68.654 68.868 0.035 0.000 0.864 63 T HN 0.376 nan 8.240 nan 0.000 0.444 64 R N 1.008 121.524 120.500 0.028 0.000 2.081 64 R HA -0.082 4.260 4.340 0.002 0.000 0.235 64 R C 2.265 178.583 176.300 0.031 0.000 1.131 64 R CA 1.511 57.626 56.100 0.026 0.000 0.960 64 R CB -0.044 30.266 30.300 0.016 0.000 0.856 64 R HN 0.319 nan 8.270 nan 0.000 0.436 65 K N 0.102 120.517 120.400 0.026 0.000 2.062 65 K HA -0.077 4.244 4.320 0.002 0.000 0.205 65 K C 2.125 178.767 176.600 0.070 0.000 1.051 65 K CA 1.315 57.619 56.287 0.029 0.000 0.941 65 K CB -0.086 32.416 32.500 0.003 0.000 0.719 65 K HN 0.163 nan 8.250 nan 0.000 0.440 66 L N 1.188 122.460 121.223 0.081 0.000 2.027 66 L HA -0.188 4.154 4.340 0.002 0.000 0.206 66 L C 2.279 179.282 176.870 0.221 0.000 1.074 66 L CA 1.424 56.363 54.840 0.165 0.000 0.745 66 L CB -0.285 41.828 42.059 0.089 0.000 0.898 66 L HN 0.084 nan 8.230 nan 0.000 0.433 67 K N -0.053 120.422 120.400 0.126 0.000 2.097 67 K HA -0.133 4.188 4.320 0.002 0.000 0.206 67 K C 2.216 178.851 176.600 0.058 0.000 1.049 67 K CA 1.255 57.595 56.287 0.088 0.000 0.933 67 K CB -0.275 32.258 32.500 0.055 0.000 0.717 67 K HN 0.292 nan 8.250 nan 0.000 0.442 68 A N 1.139 123.992 122.820 0.055 0.000 1.978 68 A HA -0.120 4.202 4.320 0.002 0.000 0.220 68 A C 1.842 179.443 177.584 0.030 0.000 1.170 68 A CA 1.243 53.300 52.037 0.034 0.000 0.636 68 A CB -0.425 18.593 19.000 0.030 0.000 0.810 68 A HN 0.201 nan 8.150 nan 0.000 0.448 69 L N -1.356 119.911 121.223 0.074 0.000 2.611 69 L HA 0.227 4.568 4.340 0.002 0.000 0.229 69 L C 1.523 178.294 176.870 -0.165 0.000 1.137 69 L CA 0.468 55.336 54.840 0.045 0.000 0.901 69 L CB -0.121 42.078 42.059 0.234 0.000 1.098 69 L HN 0.580 nan 8.230 nan 0.000 0.456 70 G N -0.382 108.340 108.800 -0.129 0.000 2.141 70 G HA2 -0.284 3.678 3.960 0.002 0.000 0.242 70 G HA3 -0.284 3.678 3.960 0.002 0.000 0.242 70 G C 0.008 174.721 174.900 -0.311 0.000 0.982 70 G CA -0.484 44.480 45.100 -0.227 0.000 0.662 70 G HN 0.155 nan 8.290 nan 0.000 0.527 71 F N 0.900 120.856 119.950 0.010 0.000 2.384 71 F HA 0.514 5.044 4.527 0.004 0.000 0.338 71 F C 0.660 176.464 175.800 0.007 0.000 1.103 71 F CA -0.857 57.151 58.000 0.012 0.000 1.157 71 F CB 1.212 40.222 39.000 0.017 0.000 1.167 71 F HN 0.027 nan 8.300 nan 0.000 0.529 72 D N 2.681 123.196 120.400 0.192 0.000 2.411 72 D HA 0.287 4.929 4.640 0.002 0.000 0.225 72 D C -0.986 175.374 176.300 0.101 0.000 1.156 72 D CA -0.101 53.960 54.000 0.101 0.000 0.874 72 D CB 0.601 41.435 40.800 0.057 0.000 1.034 72 D HN 0.163 nan 8.370 nan 0.000 0.502 73 V N 5.055 125.019 119.914 0.084 0.000 2.406 73 V HA 0.322 4.444 4.120 0.002 0.000 0.272 73 V C 0.550 176.675 176.094 0.051 0.000 1.043 73 V CA -0.686 61.656 62.300 0.069 0.000 0.915 73 V CB 0.948 32.811 31.823 0.066 0.000 0.988 73 V HN 0.469 nan 8.190 nan 0.000 0.466 74 V N 1.464 121.412 119.914 0.056 0.000 2.815 74 V HA 0.587 4.708 4.120 0.002 0.000 0.314 74 V C 0.036 176.195 176.094 0.110 0.000 1.064 74 V CA -0.941 61.399 62.300 0.067 0.000 0.952 74 V CB 1.927 33.781 31.823 0.051 0.000 1.020 74 V HN 0.802 nan 8.190 nan 0.000 0.439 75 D N 1.364 121.871 120.400 0.178 0.000 2.443 75 D HA -0.018 4.624 4.640 0.002 0.000 0.239 75 D C 0.942 177.322 176.300 0.133 0.000 1.136 75 D CA -0.107 53.992 54.000 0.165 0.000 0.879 75 D CB 1.533 42.466 40.800 0.221 0.000 1.195 75 D HN 0.723 nan 8.370 nan 0.000 0.443 76 L N 5.362 126.621 121.223 0.060 0.000 2.127 76 L HA -0.213 4.129 4.340 0.002 0.000 0.211 76 L C 1.805 178.681 176.870 0.010 0.000 1.089 76 L CA 1.595 56.452 54.840 0.028 0.000 0.757 76 L CB -0.642 41.412 42.059 -0.008 0.000 0.899 76 L HN 0.469 nan 8.230 nan 0.000 0.434 77 N N -1.190 117.491 118.700 -0.032 0.000 2.149 77 N HA -0.244 4.498 4.740 0.002 0.000 0.188 77 N C 1.799 177.238 175.510 -0.119 0.000 1.019 77 N CA 1.799 54.781 53.050 -0.114 0.000 0.857 77 N CB -0.388 37.972 38.487 -0.212 0.000 0.997 77 N HN 0.441 nan 8.380 nan 0.000 0.426 78 Y N 0.981 121.281 120.300 0.001 0.000 2.314 78 Y HA 0.055 4.606 4.550 0.002 0.000 0.293 78 Y C 2.383 178.287 175.900 0.007 0.000 1.129 78 Y CA 0.755 58.858 58.100 0.005 0.000 1.201 78 Y CB -0.387 38.078 38.460 0.009 0.000 0.999 78 Y HN 0.043 nan 8.280 nan 0.000 0.541 79 A N -0.929 121.985 122.820 0.157 0.000 2.021 79 A HA 0.314 4.636 4.320 0.002 0.000 0.216 79 A C 2.311 179.928 177.584 0.056 0.000 1.163 79 A CA 1.457 53.551 52.037 0.095 0.000 0.676 79 A CB -0.980 18.065 19.000 0.076 0.000 0.818 79 A HN 0.551 nan 8.150 nan 0.000 0.453 80 G N -1.013 107.808 108.800 0.035 0.000 5.045 80 G HA2 -0.293 3.669 3.960 0.002 0.000 0.229 80 G HA3 -0.293 3.669 3.960 0.002 0.000 0.229 80 G C 0.223 175.124 174.900 0.001 0.000 1.440 80 G CA 0.829 45.936 45.100 0.011 0.000 0.936 80 G HN 1.031 nan 8.290 nan 0.000 0.690 81 E N -0.215 119.991 120.200 0.010 0.000 2.356 81 E HA 0.703 5.055 4.350 0.002 0.000 0.275 81 E C -0.740 175.869 176.600 0.014 0.000 0.904 81 E CA -0.793 55.609 56.400 0.003 0.000 0.757 81 E CB 1.496 31.198 29.700 0.004 0.000 1.232 81 E HN 0.522 nan 8.360 nan 0.000 0.442 82 I N 3.766 124.343 120.570 0.012 0.000 2.353 82 I HA 0.203 4.374 4.170 0.002 0.000 0.293 82 I C 0.618 176.761 176.117 0.042 0.000 0.992 82 I CA -0.394 60.927 61.300 0.035 0.000 1.268 82 I CB 1.276 39.305 38.000 0.047 0.000 1.387 82 I HN 0.606 nan 8.210 nan 0.000 0.478 83 D N 4.362 124.789 120.400 0.045 0.000 2.103 83 D HA -0.002 4.639 4.640 0.002 0.000 0.199 83 D C 0.175 176.510 176.300 0.058 0.000 0.978 83 D CA 1.599 55.625 54.000 0.042 0.000 0.829 83 D CB 0.399 41.218 40.800 0.032 0.000 0.981 83 D HN 0.161 nan 8.370 nan 0.000 0.464 84 L N 0.154 121.417 121.223 0.068 0.000 2.439 84 L HA 0.297 4.639 4.340 0.002 0.000 0.270 84 L C -1.675 175.276 176.870 0.135 0.000 0.972 84 L CA -0.881 54.009 54.840 0.085 0.000 0.836 84 L CB 1.959 44.033 42.059 0.025 0.000 1.255 84 L HN -0.139 nan 8.230 nan 0.000 0.404 85 Y N 5.644 125.976 120.300 0.054 0.000 2.331 85 Y HA 0.746 5.297 4.550 0.001 0.000 0.338 85 Y C -0.808 175.179 175.900 0.146 0.000 0.992 85 Y CA -0.648 57.480 58.100 0.048 0.000 1.121 85 Y CB 1.182 39.627 38.460 -0.024 0.000 1.184 85 Y HN 0.541 nan 8.280 nan 0.000 0.469 86 I N 6.374 126.670 120.570 -0.457 0.000 2.406 86 I HA 0.367 4.539 4.170 0.002 0.000 0.290 86 I C -1.018 174.782 176.117 -0.529 0.000 0.999 86 I CA -0.515 60.594 61.300 -0.318 0.000 1.124 86 I CB 1.620 39.500 38.000 -0.200 0.000 1.289 86 I HN 0.603 nan 8.210 nan 0.000 0.441 87 D N 3.277 123.555 120.400 -0.204 0.000 2.599 87 D HA 0.551 5.192 4.640 0.002 0.000 0.252 87 D C -0.342 175.968 176.300 0.016 0.000 1.232 87 D CA -0.171 53.748 54.000 -0.135 0.000 0.819 87 D CB 2.464 43.197 40.800 -0.111 0.000 1.401 87 D HN 0.562 nan 8.370 nan 0.000 0.429 88 G N -0.505 108.281 108.800 -0.024 0.000 2.510 88 G HA2 0.744 4.706 3.960 0.002 0.000 0.280 88 G HA3 0.744 4.706 3.960 0.002 0.000 0.280 88 G C -0.977 173.883 174.900 -0.065 0.000 1.386 88 G CA 0.095 45.170 45.100 -0.041 0.000 1.047 88 G HN 0.635 nan 8.290 nan 0.000 0.527 89 A N -1.787 120.962 122.820 -0.119 0.000 2.612 89 A HA 0.599 4.920 4.320 0.002 0.000 0.293 89 A C 0.085 177.511 177.584 -0.264 0.000 1.075 89 A CA -0.349 51.572 52.037 -0.193 0.000 0.680 89 A CB 1.090 19.987 19.000 -0.172 0.000 1.279 89 A HN 0.395 nan 8.150 nan 0.000 0.411 90 D N 0.284 120.434 120.400 -0.417 0.000 2.162 90 D HA 0.086 4.727 4.640 0.002 0.000 0.205 90 D C 0.129 176.109 176.300 -0.534 0.000 0.964 90 D CA 1.353 54.904 54.000 -0.747 0.000 0.847 90 D CB 0.501 40.381 40.800 -1.533 0.000 0.988 90 D HN 0.655 nan 8.370 nan 0.000 0.480 91 E N -0.933 119.064 120.200 -0.339 0.000 2.383 91 E HA 0.438 4.789 4.350 0.002 0.000 0.275 91 E C -1.513 175.024 176.600 -0.106 0.000 0.918 91 E CA -0.607 55.696 56.400 -0.161 0.000 0.764 91 E CB 3.304 32.956 29.700 -0.080 0.000 1.252 91 E HN -0.033 nan 8.360 nan 0.000 0.449 92 C N 3.286 122.547 119.300 -0.065 0.000 2.481 92 C HA 0.501 4.963 4.460 0.002 0.000 0.324 92 C C -0.513 174.467 174.990 -0.016 0.000 1.170 92 C CA -0.605 58.386 59.018 -0.046 0.000 1.361 92 C CB -0.167 27.531 27.740 -0.069 0.000 1.977 92 C HN 0.922 nan 8.230 nan 0.000 0.459 93 N N 3.388 122.093 118.700 0.008 0.000 2.620 93 N HA 0.300 5.042 4.740 0.002 0.000 0.307 93 N C 0.451 175.981 175.510 0.034 0.000 1.316 93 N CA -0.458 52.608 53.050 0.027 0.000 0.931 93 N CB 0.156 38.670 38.487 0.045 0.000 1.116 93 N HN 0.611 nan 8.380 nan 0.000 0.573 94 N N -1.537 117.195 118.700 0.053 0.000 2.521 94 N HA -0.103 4.638 4.740 0.002 0.000 0.188 94 N C -0.030 175.555 175.510 0.125 0.000 1.146 94 N CA 0.531 53.618 53.050 0.061 0.000 0.893 94 N CB -0.188 38.325 38.487 0.044 0.000 0.975 94 N HN 0.602 nan 8.380 nan 0.000 0.451 95 H N 0.490 119.556 119.070 -0.006 0.000 2.662 95 H HA 0.156 4.709 4.556 -0.006 0.000 0.268 95 H C -0.181 175.144 175.328 -0.005 0.000 1.152 95 H CA -0.009 56.038 56.048 -0.003 0.000 1.072 95 H CB 0.279 30.045 29.762 0.006 0.000 1.660 95 H HN -0.050 nan 8.280 nan 0.000 0.584 96 K N 0.792 121.180 120.400 -0.019 0.000 3.274 96 K HA -0.177 4.144 4.320 0.002 0.000 0.300 96 K C -0.588 175.997 176.600 -0.026 0.000 1.230 96 K CA 0.912 57.156 56.287 -0.072 0.000 0.884 96 K CB -1.024 31.392 32.500 -0.140 0.000 1.242 96 K HN 0.565 nan 8.250 nan 0.000 0.467 97 E N 0.662 120.885 120.200 0.039 0.000 2.283 97 E HA 0.355 4.707 4.350 0.002 0.000 0.278 97 E C -0.381 176.265 176.600 0.076 0.000 1.027 97 E CA -0.582 55.873 56.400 0.091 0.000 0.843 97 E CB 0.773 30.548 29.700 0.125 0.000 1.062 97 E HN -0.029 nan 8.360 nan 0.000 0.401 98 L N 2.685 123.977 121.223 0.116 0.000 2.323 98 L HA 0.502 4.844 4.340 0.002 0.000 0.265 98 L C -0.338 176.569 176.870 0.063 0.000 1.012 98 L CA -0.667 54.198 54.840 0.041 0.000 0.820 98 L CB 1.345 43.387 42.059 -0.029 0.000 1.334 98 L HN 0.529 nan 8.230 nan 0.000 0.427 99 I N 1.808 122.360 120.570 -0.029 0.000 2.336 99 I HA 0.398 4.569 4.170 0.002 0.000 0.292 99 I C -0.079 175.926 176.117 -0.186 0.000 0.991 99 I CA -0.481 60.801 61.300 -0.030 0.000 1.227 99 I CB 1.048 39.043 38.000 -0.009 0.000 1.366 99 I HN 0.484 nan 8.210 nan 0.000 0.466 100 K N 3.103 123.405 120.400 -0.163 0.000 2.480 100 K HA 0.677 4.999 4.320 0.002 0.000 0.258 100 K C 0.264 176.834 176.600 -0.051 0.000 0.990 100 K CA -0.573 55.545 56.287 -0.282 0.000 0.857 100 K CB 2.189 34.223 32.500 -0.777 0.000 1.384 100 K HN 0.766 nan 8.250 nan 0.000 0.446 101 G N 0.002 108.780 108.800 -0.038 0.000 2.163 101 G HA2 -0.215 3.747 3.960 0.002 0.000 0.213 101 G HA3 -0.215 3.747 3.960 0.002 0.000 0.213 101 G C 0.849 175.807 174.900 0.096 0.000 0.991 101 G CA 0.212 45.350 45.100 0.062 0.000 0.653 101 G HN 0.810 nan 8.290 nan 0.000 0.518 102 G N 0.771 109.641 108.800 0.117 0.000 2.505 102 G HA2 0.096 4.058 3.960 0.002 0.000 0.220 102 G HA3 0.096 4.058 3.960 0.002 0.000 0.220 102 G C 1.627 176.622 174.900 0.159 0.000 1.145 102 G CA 1.668 46.922 45.100 0.257 0.000 0.761 102 G HN 1.591 nan 8.290 nan 0.000 0.571 103 G N -0.971 107.890 108.800 0.101 0.000 3.088 103 G HA2 0.424 4.386 3.960 0.002 0.000 0.212 103 G HA3 0.424 4.386 3.960 0.002 0.000 0.212 103 G C 1.052 175.987 174.900 0.059 0.000 1.173 103 G CA 0.943 46.085 45.100 0.070 0.000 0.779 103 G HN 1.447 nan 8.290 nan 0.000 0.540 104 A N -1.671 121.190 122.820 0.069 0.000 3.080 104 A HA -0.029 4.293 4.320 0.002 0.000 0.254 104 A C 1.600 179.219 177.584 0.059 0.000 1.277 104 A CA 1.216 53.292 52.037 0.066 0.000 1.065 104 A CB -1.669 17.366 19.000 0.058 0.000 1.160 104 A HN 1.606 nan 8.150 nan 0.000 0.886 105 A N -0.832 122.022 122.820 0.057 0.000 2.476 105 A HA 0.513 4.835 4.320 0.002 0.000 0.263 105 A C 1.417 179.047 177.584 0.076 0.000 1.342 105 A CA 0.904 52.974 52.037 0.057 0.000 0.926 105 A CB -0.461 18.568 19.000 0.048 0.000 1.019 105 A HN 1.637 nan 8.150 nan 0.000 0.515 106 L N -0.205 121.073 121.223 0.092 0.000 1.990 106 L HA -0.151 4.191 4.340 0.002 0.000 0.213 106 L C 2.325 179.274 176.870 0.131 0.000 1.072 106 L CA 3.010 57.935 54.840 0.141 0.000 0.755 106 L CB -1.024 41.113 42.059 0.130 0.000 0.889 106 L HN 0.374 nan 8.230 nan 0.000 0.432 107 T N -0.317 114.277 114.554 0.067 0.000 2.737 107 T HA -0.145 4.206 4.350 0.002 0.000 0.265 107 T C 1.965 176.665 174.700 -0.001 0.000 1.038 107 T CA 1.703 63.815 62.100 0.020 0.000 1.144 107 T CB -0.194 68.679 68.868 0.009 0.000 0.866 107 T HN 0.366 nan 8.240 nan 0.000 0.434 108 R N 0.873 121.380 120.500 0.012 0.000 2.115 108 R HA 0.013 4.355 4.340 0.002 0.000 0.226 108 R C 2.503 178.785 176.300 -0.030 0.000 1.100 108 R CA 1.008 57.101 56.100 -0.011 0.000 0.980 108 R CB -0.146 30.159 30.300 0.009 0.000 0.875 108 R HN 0.532 nan 8.270 nan 0.000 0.445 109 E N 0.850 121.072 120.200 0.038 0.000 2.077 109 E HA -0.206 4.146 4.350 0.002 0.000 0.193 109 E C 1.896 178.491 176.600 -0.010 0.000 0.989 109 E CA 1.140 57.574 56.400 0.056 0.000 0.800 109 E CB 0.033 29.831 29.700 0.162 0.000 0.746 109 E HN 0.189 nan 8.360 nan 0.000 0.452 110 K N 0.630 121.079 120.400 0.081 0.000 2.097 110 K HA -0.098 4.224 4.320 0.002 0.000 0.205 110 K C 2.045 178.496 176.600 -0.247 0.000 1.050 110 K CA 0.727 56.913 56.287 -0.168 0.000 0.938 110 K CB 0.032 32.273 32.500 -0.430 0.000 0.718 110 K HN 0.056 nan 8.250 nan 0.000 0.442 111 I N 0.388 120.843 120.570 -0.191 0.000 2.226 111 I HA -0.363 3.808 4.170 0.002 0.000 0.245 111 I C 2.342 178.306 176.117 -0.255 0.000 1.100 111 I CA 0.873 62.062 61.300 -0.185 0.000 1.374 111 I CB -0.213 37.712 38.000 -0.124 0.000 1.057 111 I HN 0.297 nan 8.210 nan 0.000 0.413 112 C N -0.077 119.003 119.300 -0.367 0.000 2.429 112 C HA -0.122 4.339 4.460 0.002 0.000 0.277 112 C C 2.890 177.438 174.990 -0.737 0.000 1.262 112 C CA 0.574 59.244 59.018 -0.581 0.000 1.733 112 C CB -0.666 26.551 27.740 -0.872 0.000 2.010 112 C HN 0.350 nan 8.230 nan 0.000 0.483 113 V N 1.445 120.873 119.914 -0.809 0.000 2.332 113 V HA -0.245 3.877 4.120 0.002 0.000 0.248 113 V C 2.707 178.642 176.094 -0.266 0.000 1.055 113 V CA 2.286 64.243 62.300 -0.572 0.000 1.038 113 V CB -1.299 30.261 31.823 -0.438 0.000 0.651 113 V HN 0.612 nan 8.190 nan 0.000 0.450 114 A N -0.055 122.623 122.820 -0.236 0.000 1.902 114 A HA -0.071 4.251 4.320 0.002 0.000 0.217 114 A C 2.199 179.715 177.584 -0.114 0.000 1.181 114 A CA 1.971 53.919 52.037 -0.149 0.000 0.623 114 A CB -0.610 18.299 19.000 -0.151 0.000 0.818 114 A HN 0.630 nan 8.150 nan 0.000 0.443 115 A N -1.281 121.455 122.820 -0.139 0.000 2.278 115 A HA 0.614 4.935 4.320 0.002 0.000 0.212 115 A C 1.007 178.550 177.584 -0.068 0.000 1.213 115 A CA 0.667 52.648 52.037 -0.095 0.000 0.840 115 A CB -0.647 18.295 19.000 -0.098 0.000 0.866 115 A HN 0.937 nan 8.150 nan 0.000 0.489 116 A N -0.246 122.531 122.820 -0.070 0.000 2.304 116 A HA 0.587 4.909 4.320 0.002 0.000 0.323 116 A C 0.787 178.392 177.584 0.035 0.000 1.195 116 A CA -0.570 51.465 52.037 -0.003 0.000 0.826 116 A CB 0.677 19.692 19.000 0.025 0.000 1.184 116 A HN 0.312 nan 8.150 nan 0.000 0.496 117 K N 0.644 121.071 120.400 0.046 0.000 2.097 117 K HA -0.049 4.273 4.320 0.002 0.000 0.205 117 K C 0.617 177.259 176.600 0.071 0.000 1.050 117 K CA 1.272 57.586 56.287 0.046 0.000 0.938 117 K CB 0.085 32.607 32.500 0.036 0.000 0.718 117 K HN 0.597 nan 8.250 nan 0.000 0.442 118 K N 0.244 120.706 120.400 0.102 0.000 2.482 118 K HA 0.212 4.534 4.320 0.002 0.000 0.251 118 K C -1.918 174.830 176.600 0.247 0.000 0.936 118 K CA -0.522 55.843 56.287 0.131 0.000 0.791 118 K CB 1.278 33.824 32.500 0.077 0.000 1.213 118 K HN -0.059 nan 8.250 nan 0.000 0.428 119 F N 6.772 126.767 119.950 0.075 0.000 2.427 119 F HA 0.504 5.036 4.527 0.008 0.000 0.348 119 F C -0.985 174.846 175.800 0.051 0.000 1.125 119 F CA -1.053 57.022 58.000 0.125 0.000 0.989 119 F CB 0.738 39.839 39.000 0.169 0.000 1.165 119 F HN 0.346 nan 8.300 nan 0.000 0.442 120 I N 7.024 127.657 120.570 0.105 0.000 2.321 120 I HA 0.205 4.376 4.170 0.002 0.000 0.291 120 I C -0.500 175.441 176.117 -0.294 0.000 0.998 120 I CA -0.710 60.483 61.300 -0.177 0.000 1.227 120 I CB 1.405 39.356 38.000 -0.083 0.000 1.368 120 I HN 0.608 nan 8.210 nan 0.000 0.466 121 C N 8.672 127.667 119.300 -0.509 0.000 2.307 121 C HA 0.627 5.088 4.460 0.002 0.000 0.340 121 C C 0.168 175.044 174.990 -0.191 0.000 1.275 121 C CA -0.607 58.192 59.018 -0.366 0.000 1.811 121 C CB -0.596 26.848 27.740 -0.493 0.000 2.372 121 C HN 0.694 nan 8.230 nan 0.000 0.531 122 I N 6.741 127.243 120.570 -0.113 0.000 2.362 122 I HA 0.773 4.945 4.170 0.002 0.000 0.289 122 I C -0.478 175.595 176.117 -0.074 0.000 0.994 122 I CA -0.518 60.730 61.300 -0.088 0.000 1.158 122 I CB 1.120 39.080 38.000 -0.067 0.000 1.315 122 I HN 0.725 nan 8.210 nan 0.000 0.451 123 I N 2.019 122.544 120.570 -0.074 0.000 2.894 123 I HA 0.671 4.843 4.170 0.002 0.000 0.302 123 I C -1.168 174.915 176.117 -0.057 0.000 1.188 123 I CA -0.803 60.457 61.300 -0.066 0.000 1.014 123 I CB 2.275 40.227 38.000 -0.079 0.000 1.242 123 I HN 0.737 nan 8.210 nan 0.000 0.430 124 D N 1.698 122.070 120.400 -0.047 0.000 2.388 124 D HA 0.161 4.803 4.640 0.002 0.000 0.254 124 D C 0.682 176.960 176.300 -0.037 0.000 1.111 124 D CA -0.570 53.404 54.000 -0.044 0.000 0.993 124 D CB 1.296 42.074 40.800 -0.036 0.000 1.118 124 D HN 0.794 nan 8.370 nan 0.000 0.502 125 E N -0.335 119.846 120.200 -0.032 0.000 2.209 125 E HA -0.245 4.107 4.350 0.002 0.000 0.196 125 E C 1.592 178.182 176.600 -0.016 0.000 0.993 125 E CA 1.281 57.666 56.400 -0.025 0.000 0.819 125 E CB -0.061 29.627 29.700 -0.021 0.000 0.745 125 E HN 0.563 nan 8.360 nan 0.000 0.477 126 S N 0.113 115.807 115.700 -0.010 0.000 2.469 126 S HA -0.094 4.377 4.470 0.002 0.000 0.238 126 S C 1.504 176.105 174.600 0.002 0.000 0.998 126 S CA 0.636 58.839 58.200 0.004 0.000 0.957 126 S CB -0.026 63.184 63.200 0.016 0.000 0.764 126 S HN 0.099 nan 8.310 nan 0.000 0.514 127 K N 0.858 121.245 120.400 -0.022 0.000 2.400 127 K HA 0.273 4.595 4.320 0.002 0.000 0.194 127 K C 0.476 177.053 176.600 -0.037 0.000 1.033 127 K CA 0.322 56.582 56.287 -0.045 0.000 1.021 127 K CB -0.265 32.187 32.500 -0.080 0.000 0.808 127 K HN 0.332 nan 8.250 nan 0.000 0.505 128 K N 2.008 122.394 120.400 -0.025 0.000 2.349 128 K HA 0.129 4.451 4.320 0.002 0.000 0.288 128 K C -0.420 176.178 176.600 -0.003 0.000 1.058 128 K CA -0.346 55.929 56.287 -0.019 0.000 0.953 128 K CB 0.408 32.896 32.500 -0.020 0.000 0.997 128 K HN -0.048 nan 8.250 nan 0.000 0.477 129 V N 1.137 121.051 119.914 0.001 0.000 3.141 129 V HA 0.542 4.663 4.120 0.002 0.000 0.312 129 V C 0.300 176.403 176.094 0.015 0.000 1.157 129 V CA -0.806 61.502 62.300 0.014 0.000 1.041 129 V CB 2.200 34.038 31.823 0.025 0.000 1.071 129 V HN 0.670 nan 8.190 nan 0.000 0.441 130 N N 0.374 119.085 118.700 0.018 0.000 2.278 130 N HA 0.107 4.848 4.740 0.002 0.000 0.181 130 N C 0.432 175.956 175.510 0.022 0.000 1.023 130 N CA 1.323 54.384 53.050 0.018 0.000 0.862 130 N CB 0.083 38.579 38.487 0.015 0.000 1.003 130 N HN 0.867 nan 8.380 nan 0.000 0.431 131 T N 1.521 116.090 114.554 0.026 0.000 2.848 131 T HA 0.471 4.822 4.350 0.002 0.000 0.285 131 T C 0.190 174.913 174.700 0.038 0.000 0.995 131 T CA -0.639 61.479 62.100 0.030 0.000 0.970 131 T CB 2.074 70.958 68.868 0.026 0.000 0.976 131 T HN -0.093 nan 8.240 nan 0.000 0.441 132 L N 1.995 123.244 121.223 0.043 0.000 2.467 132 L HA 0.507 4.849 4.340 0.002 0.000 0.270 132 L C 1.525 178.430 176.870 0.058 0.000 1.205 132 L CA 0.441 55.313 54.840 0.052 0.000 0.828 132 L CB 0.260 42.352 42.059 0.055 0.000 1.101 132 L HN 1.062 nan 8.230 nan 0.000 0.479 133 G N 1.022 109.867 108.800 0.076 0.000 2.813 133 G HA2 -0.245 3.717 3.960 0.002 0.000 0.194 133 G HA3 -0.245 3.717 3.960 0.002 0.000 0.194 133 G C 0.799 175.747 174.900 0.080 0.000 1.010 133 G CA 0.223 45.366 45.100 0.072 0.000 0.771 133 G HN 0.613 nan 8.290 nan 0.000 0.485 134 N N -0.044 118.714 118.700 0.096 0.000 2.120 134 N HA 0.066 4.807 4.740 0.002 0.000 0.188 134 N C 0.737 176.313 175.510 0.110 0.000 1.024 134 N CA 0.601 53.710 53.050 0.098 0.000 0.852 134 N CB -0.225 38.318 38.487 0.095 0.000 1.003 134 N HN 0.372 nan 8.380 nan 0.000 0.424 135 F N 2.589 122.539 119.950 0.001 0.000 2.504 135 F HA 0.241 4.769 4.527 0.001 0.000 0.369 135 F C -1.839 173.907 175.800 -0.089 0.000 1.082 135 F CA -2.217 55.769 58.000 -0.024 0.000 1.216 135 F CB 0.471 39.460 39.000 -0.019 0.000 1.108 135 F HN 0.104 nan 8.300 nan 0.000 0.554 136 P HA -0.027 nan 4.420 nan 0.000 0.268 136 P C -0.800 176.428 177.300 -0.121 0.000 1.205 136 P CA -0.241 62.574 63.100 -0.475 0.000 0.771 136 P CB 1.005 32.014 31.700 -1.151 0.000 0.858 137 L N 6.364 127.530 121.223 -0.095 0.000 2.369 137 L HA 0.355 4.697 4.340 0.002 0.000 0.279 137 L C -2.418 174.457 176.870 0.009 0.000 1.108 137 L CA -2.005 52.848 54.840 0.021 0.000 0.852 137 L CB 0.016 42.089 42.059 0.023 0.000 1.169 137 L HN 0.211 nan 8.230 nan 0.000 0.452 138 P HA 0.368 nan 4.420 nan 0.000 0.279 138 P C -1.086 176.258 177.300 0.073 0.000 1.239 138 P CA 0.013 63.156 63.100 0.071 0.000 0.789 138 P CB 0.836 32.602 31.700 0.110 0.000 0.933 139 I N 1.247 121.854 120.570 0.062 0.000 2.478 139 I HA 0.301 4.472 4.170 0.002 0.000 0.287 139 I C 0.255 176.410 176.117 0.063 0.000 1.042 139 I CA -0.806 60.528 61.300 0.057 0.000 1.067 139 I CB 2.240 40.266 38.000 0.044 0.000 1.233 139 I HN 0.271 nan 8.210 nan 0.000 0.431 140 E N 6.301 126.535 120.200 0.057 0.000 2.229 140 E HA 0.516 4.867 4.350 0.002 0.000 0.283 140 E C -1.078 175.548 176.600 0.045 0.000 1.030 140 E CA -0.566 55.867 56.400 0.056 0.000 0.836 140 E CB 1.470 31.200 29.700 0.049 0.000 1.068 140 E HN 0.491 nan 8.360 nan 0.000 0.401 141 V N 2.176 122.119 119.914 0.048 0.000 2.962 141 V HA 0.463 4.585 4.120 0.002 0.000 0.313 141 V C -0.221 175.890 176.094 0.029 0.000 1.099 141 V CA -1.188 61.135 62.300 0.037 0.000 0.971 141 V CB 1.560 33.406 31.823 0.038 0.000 1.028 141 V HN 0.535 nan 8.190 nan 0.000 0.430 142 I N 4.023 124.605 120.570 0.020 0.000 2.662 142 I HA 0.162 4.334 4.170 0.002 0.000 0.285 142 I C -1.136 174.982 176.117 0.001 0.000 1.161 142 I CA -1.536 59.770 61.300 0.010 0.000 1.415 142 I CB 0.684 38.686 38.000 0.003 0.000 1.385 142 I HN 0.563 nan 8.210 nan 0.000 0.552 143 P HA -0.248 nan 4.420 nan 0.000 0.217 143 P C 1.950 179.224 177.300 -0.043 0.000 1.158 143 P CA 1.521 64.607 63.100 -0.024 0.000 0.887 143 P CB 0.067 31.766 31.700 -0.002 0.000 0.792 144 M N -1.217 118.367 119.600 -0.026 0.000 2.267 144 M HA -0.122 4.359 4.480 0.002 0.000 0.263 144 M C 1.442 177.729 176.300 -0.021 0.000 1.063 144 M CA 2.028 57.312 55.300 -0.027 0.000 1.090 144 M CB -0.202 32.383 32.600 -0.025 0.000 1.392 144 M HN -0.127 nan 8.290 nan 0.000 0.422 145 A N -0.268 122.549 122.820 -0.005 0.000 2.387 145 A HA 0.075 4.397 4.320 0.002 0.000 0.234 145 A C 1.877 179.500 177.584 0.065 0.000 1.253 145 A CA -0.032 52.032 52.037 0.044 0.000 0.894 145 A CB -0.541 18.493 19.000 0.056 0.000 0.963 145 A HN 0.634 nan 8.150 nan 0.000 0.508 146 R N 0.317 120.806 120.500 -0.018 0.000 2.083 146 R HA -0.140 4.201 4.340 0.002 0.000 0.237 146 R C 1.786 178.059 176.300 -0.045 0.000 1.137 146 R CA 2.323 58.380 56.100 -0.071 0.000 0.951 146 R CB -0.305 29.855 30.300 -0.233 0.000 0.851 146 R HN 0.399 nan 8.270 nan 0.000 0.434 147 S N -0.167 115.513 115.700 -0.033 0.000 2.368 147 S HA -0.160 4.312 4.470 0.002 0.000 0.224 147 S C 1.512 176.129 174.600 0.028 0.000 1.029 147 S CA 1.154 59.347 58.200 -0.012 0.000 0.988 147 S CB -0.535 62.661 63.200 -0.008 0.000 0.838 147 S HN 0.507 nan 8.310 nan 0.000 0.462 148 Y N 2.368 122.647 120.300 -0.035 0.000 2.128 148 Y HA -0.161 4.391 4.550 0.003 0.000 0.284 148 Y C 1.863 177.754 175.900 -0.016 0.000 1.154 148 Y CA 1.384 59.471 58.100 -0.022 0.000 1.149 148 Y CB -0.478 37.970 38.460 -0.021 0.000 0.976 148 Y HN 0.168 nan 8.280 nan 0.000 0.505 149 I N 0.358 120.901 120.570 -0.045 0.000 2.226 149 I HA -0.311 3.861 4.170 0.002 0.000 0.245 149 I C 2.736 178.774 176.117 -0.132 0.000 1.100 149 I CA 1.179 62.409 61.300 -0.116 0.000 1.374 149 I CB -0.843 37.175 38.000 0.030 0.000 1.057 149 I HN 0.364 nan 8.210 nan 0.000 0.413 150 A N 0.979 123.754 122.820 -0.074 0.000 1.908 150 A HA -0.234 4.087 4.320 0.002 0.000 0.218 150 A C 2.418 179.955 177.584 -0.078 0.000 1.181 150 A CA 1.643 53.651 52.037 -0.048 0.000 0.627 150 A CB -0.616 18.374 19.000 -0.017 0.000 0.818 150 A HN 0.329 nan 8.150 nan 0.000 0.445 151 R N -0.963 119.462 120.500 -0.125 0.000 2.081 151 R HA -0.130 4.211 4.340 0.002 0.000 0.235 151 R C 2.291 178.490 176.300 -0.169 0.000 1.131 151 R CA 1.426 57.445 56.100 -0.135 0.000 0.960 151 R CB -0.290 29.922 30.300 -0.146 0.000 0.856 151 R HN 0.543 nan 8.270 nan 0.000 0.436 152 Q N 0.413 120.051 119.800 -0.271 0.000 2.167 152 Q HA -0.057 4.285 4.340 0.002 0.000 0.202 152 Q C 2.132 178.060 176.000 -0.120 0.000 0.970 152 Q CA 1.151 56.814 55.803 -0.233 0.000 0.855 152 Q CB -0.079 28.462 28.738 -0.329 0.000 0.911 152 Q HN 0.436 nan 8.270 nan 0.000 0.438 153 I N -0.235 120.279 120.570 -0.093 0.000 2.353 153 I HA -0.190 3.982 4.170 0.002 0.000 0.248 153 I C 2.171 178.272 176.117 -0.027 0.000 1.119 153 I CA 0.415 61.689 61.300 -0.043 0.000 1.417 153 I CB -0.151 37.836 38.000 -0.021 0.000 1.078 153 I HN -0.057 nan 8.210 nan 0.000 0.421 154 V N 1.160 121.054 119.914 -0.033 0.000 2.332 154 V HA -0.319 3.803 4.120 0.002 0.000 0.248 154 V C 2.366 178.448 176.094 -0.021 0.000 1.055 154 V CA 1.915 64.204 62.300 -0.019 0.000 1.038 154 V CB -0.673 31.137 31.823 -0.022 0.000 0.651 154 V HN 0.410 nan 8.190 nan 0.000 0.450 155 K N -0.359 120.019 120.400 -0.036 0.000 2.209 155 K HA -0.055 4.267 4.320 0.002 0.000 0.204 155 K C 1.873 178.460 176.600 -0.021 0.000 1.048 155 K CA 1.066 57.334 56.287 -0.031 0.000 0.940 155 K CB -0.193 32.281 32.500 -0.045 0.000 0.729 155 K HN 0.383 nan 8.250 nan 0.000 0.451 156 L N -0.443 120.768 121.223 -0.020 0.000 2.554 156 L HA 0.035 4.376 4.340 0.002 0.000 0.226 156 L C 1.168 178.038 176.870 -0.000 0.000 1.137 156 L CA 0.501 55.335 54.840 -0.010 0.000 0.863 156 L CB 0.080 42.133 42.059 -0.010 0.000 0.985 156 L HN 0.496 nan 8.230 nan 0.000 0.451 157 G N -0.689 108.112 108.800 0.001 0.000 2.179 157 G HA2 -0.197 3.765 3.960 0.002 0.000 0.220 157 G HA3 -0.197 3.765 3.960 0.002 0.000 0.220 157 G C 0.494 175.405 174.900 0.019 0.000 0.990 157 G CA -0.265 44.840 45.100 0.009 0.000 0.646 157 G HN 0.491 nan 8.290 nan 0.000 0.517 158 G N -0.730 108.082 108.800 0.020 0.000 2.502 158 G HA2 0.568 4.529 3.960 0.002 0.000 0.305 158 G HA3 0.568 4.529 3.960 0.002 0.000 0.305 158 G C -0.160 174.769 174.900 0.049 0.000 1.190 158 G CA -0.408 44.713 45.100 0.036 0.000 0.933 158 G HN 0.351 nan 8.290 nan 0.000 0.503 159 Q N 1.387 121.238 119.800 0.086 0.000 2.462 159 Q HA 0.236 4.577 4.340 0.002 0.000 0.247 159 Q C -2.397 173.697 176.000 0.156 0.000 1.044 159 Q CA -1.711 54.156 55.803 0.106 0.000 0.803 159 Q CB 2.356 31.161 28.738 0.112 0.000 1.190 159 Q HN 0.392 nan 8.270 nan 0.000 0.507 160 P HA 0.136 nan 4.420 nan 0.000 0.280 160 P C -0.670 176.721 177.300 0.151 0.000 1.244 160 P CA -0.177 62.992 63.100 0.114 0.000 0.784 160 P CB 1.404 33.141 31.700 0.062 0.000 0.913 161 V N 4.326 124.358 119.914 0.198 0.000 2.638 161 V HA 0.173 4.295 4.120 0.002 0.000 0.306 161 V C -0.557 175.670 176.094 0.221 0.000 1.052 161 V CA -0.834 61.587 62.300 0.202 0.000 0.885 161 V CB 1.671 33.642 31.823 0.247 0.000 0.999 161 V HN 0.454 nan 8.190 nan 0.000 0.424 162 Y N 4.791 125.127 120.300 0.061 0.000 2.359 162 Y HA 0.365 4.917 4.550 0.002 0.000 0.334 162 Y C 0.868 176.797 175.900 0.049 0.000 1.058 162 Y CA -0.861 57.268 58.100 0.048 0.000 1.244 162 Y CB 0.566 39.047 38.460 0.036 0.000 1.187 162 Y HN 0.570 nan 8.280 nan 0.000 0.510 163 R N 6.340 126.770 120.500 -0.117 0.000 3.247 163 R HA 0.043 4.384 4.340 0.002 0.000 0.212 163 R C -0.080 175.800 176.300 -0.699 0.000 1.604 163 R CA -0.126 55.814 56.100 -0.268 0.000 1.279 163 R CB -0.353 29.901 30.300 -0.077 0.000 1.277 163 R HN 0.749 nan 8.270 nan 0.000 0.669 164 E N 2.802 122.460 120.200 -0.903 0.000 2.529 164 E HA -0.172 4.179 4.350 0.002 0.000 0.259 164 E C -0.205 176.157 176.600 -0.397 0.000 0.966 164 E CA 0.012 55.855 56.400 -0.929 0.000 0.937 164 E CB 0.447 29.875 29.700 -0.452 0.000 0.923 164 E HN 0.421 nan 8.360 nan 0.000 0.468 165 Q N -0.285 119.369 119.800 -0.243 0.000 2.374 165 Q HA -0.153 4.189 4.340 0.002 0.000 0.218 165 Q C -0.597 175.373 176.000 -0.050 0.000 0.691 165 Q CA 1.306 57.064 55.803 -0.076 0.000 1.340 165 Q CB -1.995 26.709 28.738 -0.057 0.000 1.498 165 Q HN 0.743 nan 8.270 nan 0.000 0.739 166 T N 1.896 116.407 114.554 -0.071 0.000 2.806 166 T HA 0.578 4.930 4.350 0.002 0.000 0.290 166 T C 0.143 174.867 174.700 0.040 0.000 0.966 166 T CA -0.211 61.881 62.100 -0.014 0.000 1.060 166 T CB 0.893 69.748 68.868 -0.021 0.000 0.927 166 T HN 0.101 nan 8.240 nan 0.000 0.485 167 I N 3.410 124.005 120.570 0.041 0.000 2.533 167 I HA 0.288 4.459 4.170 0.002 0.000 0.290 167 I C 0.994 177.137 176.117 0.045 0.000 1.056 167 I CA -0.898 60.434 61.300 0.054 0.000 1.057 167 I CB 1.630 39.658 38.000 0.047 0.000 1.240 167 I HN 0.682 nan 8.210 nan 0.000 0.423 168 T N 0.173 114.756 114.554 0.049 0.000 2.788 168 T HA 0.143 4.494 4.350 0.002 0.000 0.287 168 T C 0.787 175.508 174.700 0.034 0.000 1.007 168 T CA -0.448 61.677 62.100 0.042 0.000 1.005 168 T CB 0.827 69.722 68.868 0.045 0.000 1.012 168 T HN 0.618 nan 8.240 nan 0.000 0.530 169 D N -0.219 120.200 120.400 0.031 0.000 2.371 169 D HA -0.039 4.603 4.640 0.002 0.000 0.234 169 D C 0.838 177.152 176.300 0.023 0.000 1.049 169 D CA 0.126 54.142 54.000 0.026 0.000 0.907 169 D CB -0.439 40.376 40.800 0.025 0.000 0.891 169 D HN 0.518 nan 8.370 nan 0.000 0.531 170 N N 0.183 118.897 118.700 0.024 0.000 2.236 170 N HA 0.154 4.895 4.740 0.002 0.000 0.196 170 N C 1.276 176.798 175.510 0.020 0.000 1.114 170 N CA 0.648 53.709 53.050 0.019 0.000 0.859 170 N CB 0.977 39.474 38.487 0.017 0.000 0.982 170 N HN 0.398 nan 8.380 nan 0.000 0.493 171 G N 1.023 109.838 108.800 0.026 0.000 2.136 171 G HA2 -0.232 3.730 3.960 0.002 0.000 0.242 171 G HA3 -0.232 3.730 3.960 0.002 0.000 0.242 171 G C -0.095 174.825 174.900 0.034 0.000 0.989 171 G CA -0.208 44.909 45.100 0.028 0.000 0.682 171 G HN 0.280 nan 8.290 nan 0.000 0.522 172 N N -0.878 117.847 118.700 0.040 0.000 2.525 172 N HA 0.742 5.484 4.740 0.002 0.000 0.288 172 N C 0.477 176.032 175.510 0.074 0.000 1.242 172 N CA 0.181 53.260 53.050 0.048 0.000 0.905 172 N CB 2.117 40.628 38.487 0.040 0.000 1.258 172 N HN 0.697 nan 8.380 nan 0.000 0.551 173 V N -1.945 118.023 119.914 0.091 0.000 3.093 173 V HA 0.651 4.772 4.120 0.002 0.000 0.320 173 V C -0.299 175.881 176.094 0.142 0.000 1.093 173 V CA -0.738 61.655 62.300 0.156 0.000 1.016 173 V CB 1.673 33.644 31.823 0.247 0.000 1.096 173 V HN 0.361 nan 8.190 nan 0.000 0.452 174 I N 2.034 122.716 120.570 0.187 0.000 2.509 174 I HA 0.514 4.686 4.170 0.002 0.000 0.293 174 I C -0.582 175.650 176.117 0.191 0.000 1.020 174 I CA -0.492 60.895 61.300 0.145 0.000 1.088 174 I CB 1.674 39.735 38.000 0.102 0.000 1.267 174 I HN 0.573 nan 8.210 nan 0.000 0.430 175 L N 5.140 126.445 121.223 0.136 0.000 2.313 175 L HA 0.427 4.769 4.340 0.002 0.000 0.283 175 L C -0.335 176.579 176.870 0.073 0.000 1.013 175 L CA -0.642 54.274 54.840 0.128 0.000 0.816 175 L CB 1.637 43.753 42.059 0.095 0.000 1.236 175 L HN 0.431 nan 8.230 nan 0.000 0.419 176 D N 2.682 123.119 120.400 0.062 0.000 2.177 176 D HA 0.336 4.978 4.640 0.002 0.000 0.247 176 D C -0.577 175.671 176.300 -0.086 0.000 1.063 176 D CA -0.160 53.803 54.000 -0.063 0.000 0.867 176 D CB 2.785 43.507 40.800 -0.130 0.000 1.168 176 D HN 0.046 nan 8.370 nan 0.000 0.445 177 V N 3.495 123.303 119.914 -0.176 0.000 2.357 177 V HA 0.263 4.385 4.120 0.002 0.000 0.284 177 V C -0.477 175.491 176.094 -0.210 0.000 1.018 177 V CA -0.759 61.487 62.300 -0.090 0.000 0.841 177 V CB 0.106 31.916 31.823 -0.023 0.000 0.991 177 V HN 0.378 nan 8.190 nan 0.000 0.437 178 Y N 2.232 122.536 120.300 0.006 0.000 2.458 178 Y HA 0.375 4.927 4.550 0.002 0.000 0.322 178 Y C 1.239 177.142 175.900 0.005 0.000 1.259 178 Y CA -0.732 57.365 58.100 -0.004 0.000 1.302 178 Y CB 0.630 39.079 38.460 -0.018 0.000 1.314 178 Y HN 0.708 nan 8.280 nan 0.000 0.509 179 N N -0.117 118.689 118.700 0.177 0.000 2.721 179 N HA -0.213 4.529 4.740 0.002 0.000 0.249 179 N C -1.666 173.883 175.510 0.065 0.000 1.072 179 N CA 0.513 53.624 53.050 0.101 0.000 0.710 179 N CB -1.273 37.266 38.487 0.085 0.000 0.993 179 N HN 0.402 nan 8.380 nan 0.000 0.547 180 L N -0.292 120.963 121.223 0.054 0.000 2.289 180 L HA 0.327 4.668 4.340 0.002 0.000 0.285 180 L C 0.704 177.598 176.870 0.040 0.000 1.049 180 L CA -0.664 54.200 54.840 0.039 0.000 0.804 180 L CB 1.352 43.430 42.059 0.031 0.000 1.195 180 L HN 0.035 nan 8.230 nan 0.000 0.428 181 K N 4.329 124.749 120.400 0.034 0.000 2.292 181 K HA 0.417 4.738 4.320 0.002 0.000 0.270 181 K C -0.492 176.126 176.600 0.030 0.000 1.062 181 K CA -0.185 56.122 56.287 0.032 0.000 0.916 181 K CB 0.428 32.944 32.500 0.027 0.000 1.166 181 K HN 0.477 nan 8.250 nan 0.000 0.458 182 I N 5.072 125.663 120.570 0.034 0.000 2.234 182 I HA 0.078 4.249 4.170 0.002 0.000 0.287 182 I C 0.081 176.216 176.117 0.030 0.000 1.131 182 I CA -0.455 60.866 61.300 0.034 0.000 1.335 182 I CB 0.290 38.316 38.000 0.043 0.000 1.511 182 I HN 0.682 nan 8.210 nan 0.000 0.588 183 D N 1.041 121.454 120.400 0.022 0.000 2.317 183 D HA -0.105 4.537 4.640 0.002 0.000 0.211 183 D C 0.802 177.109 176.300 0.011 0.000 0.966 183 D CA 0.568 54.577 54.000 0.015 0.000 0.876 183 D CB 0.003 40.809 40.800 0.009 0.000 0.927 183 D HN 0.197 nan 8.370 nan 0.000 0.519 184 N N 0.098 118.807 118.700 0.015 0.000 2.851 184 N HA 0.221 4.962 4.740 0.002 0.000 0.248 184 N C -2.163 173.362 175.510 0.026 0.000 1.221 184 N CA -1.976 51.083 53.050 0.015 0.000 0.847 184 N CB 1.554 40.046 38.487 0.009 0.000 1.150 184 N HN -0.203 nan 8.380 nan 0.000 0.507 185 P HA -0.059 nan 4.420 nan 0.000 0.216 185 P C 1.601 178.928 177.300 0.046 0.000 1.153 185 P CA 0.836 63.967 63.100 0.052 0.000 0.848 185 P CB 0.581 32.325 31.700 0.073 0.000 0.787 186 L N -0.331 120.919 121.223 0.045 0.000 2.012 186 L HA -0.203 4.138 4.340 0.002 0.000 0.210 186 L C 2.627 179.510 176.870 0.022 0.000 1.073 186 L CA 1.707 56.569 54.840 0.036 0.000 0.748 186 L CB -0.797 41.284 42.059 0.038 0.000 0.891 186 L HN -0.013 nan 8.230 nan 0.000 0.431 187 K N 0.321 120.732 120.400 0.019 0.000 2.057 187 K HA -0.218 4.103 4.320 0.002 0.000 0.206 187 K C 2.188 178.795 176.600 0.013 0.000 1.050 187 K CA 1.356 57.651 56.287 0.013 0.000 0.935 187 K CB -0.048 32.458 32.500 0.010 0.000 0.715 187 K HN 0.085 nan 8.250 nan 0.000 0.439 188 L N 1.848 123.081 121.223 0.017 0.000 2.109 188 L HA -0.078 4.263 4.340 0.002 0.000 0.207 188 L C 2.245 179.124 176.870 0.015 0.000 1.086 188 L CA 1.723 56.573 54.840 0.017 0.000 0.760 188 L CB -0.451 41.621 42.059 0.022 0.000 0.910 188 L HN 0.278 nan 8.230 nan 0.000 0.437 189 E N -1.208 119.003 120.200 0.018 0.000 2.085 189 E HA -0.238 4.114 4.350 0.002 0.000 0.194 189 E C 1.803 178.400 176.600 -0.005 0.000 0.994 189 E CA 1.897 58.301 56.400 0.007 0.000 0.801 189 E CB -0.060 29.643 29.700 0.005 0.000 0.743 189 E HN 0.558 nan 8.360 nan 0.000 0.453 190 T N 0.806 115.359 114.554 -0.001 0.000 2.674 190 T HA -0.163 4.188 4.350 0.002 0.000 0.265 190 T C 1.577 176.276 174.700 -0.001 0.000 1.039 190 T CA 1.586 63.684 62.100 -0.004 0.000 1.150 190 T CB -0.288 68.580 68.868 -0.001 0.000 0.864 190 T HN 0.297 nan 8.240 nan 0.000 0.427 191 E N 0.796 120.997 120.200 0.003 0.000 2.085 191 E HA -0.094 4.258 4.350 0.002 0.000 0.194 191 E C 2.224 178.827 176.600 0.005 0.000 0.994 191 E CA 0.962 57.365 56.400 0.005 0.000 0.801 191 E CB -0.343 29.360 29.700 0.005 0.000 0.743 191 E HN 0.424 nan 8.360 nan 0.000 0.453 192 L N 1.056 122.281 121.223 0.005 0.000 2.093 192 L HA -0.149 4.192 4.340 0.002 0.000 0.208 192 L C 1.955 178.828 176.870 0.006 0.000 1.085 192 L CA 0.564 55.407 54.840 0.006 0.000 0.755 192 L CB -0.412 41.652 42.059 0.008 0.000 0.904 192 L HN 0.101 nan 8.230 nan 0.000 0.435 193 N N -0.219 118.479 118.700 -0.003 0.000 2.289 193 N HA -0.167 4.575 4.740 0.002 0.000 0.184 193 N C 1.799 177.310 175.510 0.002 0.000 1.016 193 N CA 0.902 53.947 53.050 -0.008 0.000 0.872 193 N CB -0.123 38.351 38.487 -0.021 0.000 0.973 193 N HN 0.349 nan 8.380 nan 0.000 0.433 194 Q N 0.166 119.971 119.800 0.009 0.000 2.389 194 Q HA 0.154 4.495 4.340 0.002 0.000 0.204 194 Q C 0.394 176.417 176.000 0.039 0.000 0.944 194 Q CA 0.102 55.916 55.803 0.018 0.000 0.908 194 Q CB 0.229 28.976 28.738 0.016 0.000 1.002 194 Q HN 0.438 nan 8.270 nan 0.000 0.493 195 I N 2.419 123.017 120.570 0.047 0.000 2.517 195 I HA -0.008 4.164 4.170 0.002 0.000 0.285 195 I C 0.160 176.344 176.117 0.111 0.000 1.106 195 I CA -0.082 61.272 61.300 0.091 0.000 1.402 195 I CB 0.620 38.658 38.000 0.063 0.000 1.399 195 I HN -0.186 nan 8.210 nan 0.000 0.535 196 T N 5.746 120.389 114.554 0.148 0.000 2.871 196 T HA 0.215 4.566 4.350 0.002 0.000 0.296 196 T C 1.183 175.937 174.700 0.089 0.000 0.998 196 T CA 0.871 63.015 62.100 0.075 0.000 1.162 196 T CB 0.718 69.579 68.868 -0.012 0.000 0.947 196 T HN 1.089 nan 8.240 nan 0.000 0.536 197 G N 2.351 111.175 108.800 0.040 0.000 2.232 197 G HA2 -0.244 3.718 3.960 0.002 0.000 0.226 197 G HA3 -0.244 3.718 3.960 0.002 0.000 0.226 197 G C 0.233 175.157 174.900 0.040 0.000 0.996 197 G CA -0.272 44.851 45.100 0.038 0.000 0.626 197 G HN 0.774 nan 8.290 nan 0.000 0.509 198 V N 1.930 121.872 119.914 0.046 0.000 2.529 198 V HA 0.278 4.400 4.120 0.002 0.000 0.292 198 V C 1.825 177.927 176.094 0.014 0.000 1.028 198 V CA 0.600 62.919 62.300 0.031 0.000 1.074 198 V CB 1.422 33.262 31.823 0.029 0.000 0.958 198 V HN 0.214 nan 8.190 nan 0.000 0.481 199 V N 4.143 124.064 119.914 0.011 0.000 2.374 199 V HA 0.078 4.199 4.120 0.002 0.000 0.241 199 V C 0.860 176.945 176.094 -0.015 0.000 1.034 199 V CA 1.368 63.668 62.300 -0.001 0.000 1.037 199 V CB 0.080 31.905 31.823 0.004 0.000 0.682 199 V HN 0.922 nan 8.190 nan 0.000 0.463 200 T N 0.849 115.399 114.554 -0.007 0.000 2.982 200 T HA 0.459 4.810 4.350 0.002 0.000 0.321 200 T C -0.993 173.707 174.700 0.001 0.000 1.229 200 T CA -0.675 61.410 62.100 -0.026 0.000 1.044 200 T CB 1.982 70.832 68.868 -0.030 0.000 1.184 200 T HN 0.587 nan 8.240 nan 0.000 0.477 201 N N -0.421 118.272 118.700 -0.012 0.000 2.404 201 N HA 0.573 5.315 4.740 0.002 0.000 0.297 201 N C 1.112 176.665 175.510 0.072 0.000 1.163 201 N CA -0.871 52.196 53.050 0.028 0.000 0.864 201 N CB 1.155 39.655 38.487 0.021 0.000 1.247 201 N HN 0.622 nan 8.380 nan 0.000 0.510 202 G N 0.080 108.968 108.800 0.147 0.000 3.026 202 G HA2 0.102 4.064 3.960 0.002 0.000 0.208 202 G HA3 0.102 4.064 3.960 0.002 0.000 0.208 202 G C 0.154 175.272 174.900 0.362 0.000 1.169 202 G CA -0.181 45.093 45.100 0.289 0.000 0.788 202 G HN 0.604 nan 8.290 nan 0.000 0.533 203 I N 0.847 121.555 120.570 0.230 0.000 2.396 203 I HA 0.218 4.390 4.170 0.002 0.000 0.289 203 I C -0.516 175.769 176.117 0.279 0.000 1.056 203 I CA -0.200 61.238 61.300 0.230 0.000 1.365 203 I CB 0.686 38.753 38.000 0.112 0.000 1.407 203 I HN -0.062 nan 8.210 nan 0.000 0.509 204 F N 5.884 125.862 119.950 0.046 0.000 2.300 204 F HA 0.451 4.981 4.527 0.004 0.000 0.364 204 F C 0.846 176.687 175.800 0.069 0.000 1.090 204 F CA -0.263 57.775 58.000 0.064 0.000 1.200 204 F CB 0.998 40.067 39.000 0.115 0.000 1.493 204 F HN 0.629 nan 8.300 nan 0.000 0.518 205 A N 2.011 124.924 122.820 0.154 0.000 1.933 205 A HA 0.211 4.532 4.320 0.002 0.000 0.198 205 A C 1.630 179.262 177.584 0.080 0.000 1.617 205 A CA 0.057 52.166 52.037 0.120 0.000 1.039 205 A CB -0.189 18.874 19.000 0.105 0.000 1.066 205 A HN 0.601 nan 8.150 nan 0.000 0.484 206 L N -0.145 121.101 121.223 0.038 0.000 2.083 206 L HA -0.026 4.315 4.340 0.002 0.000 0.209 206 L C 1.303 178.184 176.870 0.019 0.000 1.083 206 L CA 1.328 56.179 54.840 0.018 0.000 0.752 206 L CB -0.047 42.004 42.059 -0.014 0.000 0.899 206 L HN 0.243 nan 8.230 nan 0.000 0.433 207 K N 0.809 121.222 120.400 0.023 0.000 2.527 207 K HA 0.286 4.607 4.320 0.002 0.000 0.240 207 K C -2.437 174.255 176.600 0.153 0.000 0.989 207 K CA -1.921 54.401 56.287 0.059 0.000 0.985 207 K CB 1.383 33.897 32.500 0.024 0.000 1.221 207 K HN -0.174 nan 8.250 nan 0.000 0.458 208 P HA 0.163 nan 4.420 nan 0.000 0.282 208 P C -0.723 176.688 177.300 0.185 0.000 1.287 208 P CA -0.564 62.627 63.100 0.153 0.000 0.792 208 P CB 0.685 32.396 31.700 0.018 0.000 1.163 209 A N 0.664 123.505 122.820 0.034 0.000 2.462 209 A HA 0.061 4.383 4.320 0.002 0.000 0.243 209 A C 1.132 178.611 177.584 -0.175 0.000 1.076 209 A CA 0.029 51.882 52.037 -0.307 0.000 0.773 209 A CB -0.580 18.027 19.000 -0.654 0.000 1.010 209 A HN 0.511 nan 8.150 nan 0.000 0.493 210 D N 0.488 120.803 120.400 -0.142 0.000 2.194 210 D HA 0.015 4.656 4.640 0.002 0.000 0.204 210 D C 0.052 176.279 176.300 -0.121 0.000 0.964 210 D CA 1.556 55.508 54.000 -0.079 0.000 0.846 210 D CB 0.223 41.019 40.800 -0.007 0.000 0.962 210 D HN 0.538 nan 8.370 nan 0.000 0.490 211 T N 0.315 114.756 114.554 -0.187 0.000 2.952 211 T HA 0.408 4.759 4.350 0.002 0.000 0.305 211 T C -0.645 173.914 174.700 -0.233 0.000 1.064 211 T CA -0.574 61.426 62.100 -0.167 0.000 1.008 211 T CB 3.107 71.904 68.868 -0.118 0.000 1.078 211 T HN -0.340 nan 8.240 nan 0.000 0.459 212 V N 4.001 123.808 119.914 -0.179 0.000 2.407 212 V HA 0.505 4.627 4.120 0.002 0.000 0.291 212 V C -0.402 175.617 176.094 -0.124 0.000 1.018 212 V CA -0.749 61.445 62.300 -0.176 0.000 0.842 212 V CB 1.381 33.112 31.823 -0.154 0.000 0.996 212 V HN 0.792 nan 8.190 nan 0.000 0.426 213 I N 5.758 126.256 120.570 -0.120 0.000 2.307 213 I HA 0.441 4.612 4.170 0.002 0.000 0.289 213 I C -0.051 176.018 176.117 -0.081 0.000 1.021 213 I CA 0.046 61.293 61.300 -0.089 0.000 1.224 213 I CB 1.127 39.078 38.000 -0.082 0.000 1.376 213 I HN 0.543 nan 8.210 nan 0.000 0.470 214 M N 6.218 125.777 119.600 -0.068 0.000 2.227 214 M HA 0.613 5.095 4.480 0.002 0.000 0.335 214 M C -0.541 175.727 176.300 -0.054 0.000 1.053 214 M CA -0.539 54.724 55.300 -0.061 0.000 0.973 214 M CB 1.436 34.004 32.600 -0.055 0.000 1.623 214 M HN 0.637 nan 8.290 nan 0.000 0.434 215 A N 3.757 126.544 122.820 -0.056 0.000 2.309 215 A HA 0.536 4.857 4.320 0.002 0.000 0.290 215 A C 0.276 177.833 177.584 -0.045 0.000 1.206 215 A CA -0.459 51.546 52.037 -0.054 0.000 0.850 215 A CB 0.013 18.972 19.000 -0.068 0.000 1.118 215 A HN 0.852 nan 8.150 nan 0.000 0.523 216 T N 0.278 114.809 114.554 -0.039 0.000 2.816 216 T HA 0.310 4.661 4.350 0.002 0.000 0.282 216 T C 0.887 175.570 174.700 -0.029 0.000 0.993 216 T CA -0.375 61.706 62.100 -0.031 0.000 0.994 216 T CB 0.715 69.568 68.868 -0.026 0.000 1.025 216 T HN 0.451 nan 8.240 nan 0.000 0.529 217 K N -0.036 120.351 120.400 -0.023 0.000 2.442 217 K HA -0.034 4.288 4.320 0.002 0.000 0.199 217 K C 0.704 177.292 176.600 -0.020 0.000 1.044 217 K CA 1.033 57.308 56.287 -0.020 0.000 0.941 217 K CB -0.137 32.355 32.500 -0.013 0.000 0.759 217 K HN 0.551 nan 8.250 nan 0.000 0.472 218 D N -1.191 119.197 120.400 -0.021 0.000 2.402 218 D HA 0.132 4.773 4.640 0.002 0.000 0.216 218 D C -0.561 175.725 176.300 -0.024 0.000 1.128 218 D CA 0.089 54.077 54.000 -0.020 0.000 0.833 218 D CB 0.540 41.330 40.800 -0.016 0.000 0.971 218 D HN -0.141 nan 8.370 nan 0.000 0.503 219 S N -0.112 115.569 115.700 -0.031 0.000 3.672 219 S HA -0.215 4.257 4.470 0.002 0.000 0.319 219 S C 0.073 174.653 174.600 -0.034 0.000 1.151 219 S CA 0.264 58.441 58.200 -0.037 0.000 0.911 219 S CB -1.949 61.228 63.200 -0.037 0.000 0.939 219 S HN 0.454 nan 8.310 nan 0.000 0.524 220 N N 0.511 119.192 118.700 -0.031 0.000 2.482 220 N HA 0.654 5.396 4.740 0.002 0.000 0.279 220 N C -0.429 175.061 175.510 -0.033 0.000 1.182 220 N CA -0.782 52.251 53.050 -0.028 0.000 0.969 220 N CB 0.590 39.063 38.487 -0.023 0.000 1.201 220 N HN 0.108 nan 8.380 nan 0.000 0.523 221 I N 1.815 122.367 120.570 -0.031 0.000 2.354 221 I HA 0.276 4.447 4.170 0.002 0.000 0.292 221 I C -0.352 175.745 176.117 -0.032 0.000 0.989 221 I CA -0.720 60.559 61.300 -0.035 0.000 1.188 221 I CB 1.014 38.994 38.000 -0.034 0.000 1.342 221 I HN 0.316 nan 8.210 nan 0.000 0.457 222 V N 5.715 125.607 119.914 -0.036 0.000 2.495 222 V HA 0.666 4.788 4.120 0.002 0.000 0.298 222 V C -0.455 175.614 176.094 -0.042 0.000 1.031 222 V CA -0.611 61.669 62.300 -0.034 0.000 0.871 222 V CB 1.800 33.605 31.823 -0.030 0.000 0.988 222 V HN 0.336 nan 8.190 nan 0.000 0.432 223 V N 6.563 126.452 119.914 -0.041 0.000 2.347 223 V HA 0.486 4.607 4.120 0.002 0.000 0.280 223 V C 0.305 176.370 176.094 -0.049 0.000 1.021 223 V CA -0.375 61.895 62.300 -0.049 0.000 0.847 223 V CB 0.898 32.695 31.823 -0.044 0.000 0.990 223 V HN 0.867 nan 8.190 nan 0.000 0.444 224 L N 0.000 121.186 121.223 -0.061 0.000 2.949 224 L HA 0.000 4.341 4.340 0.002 0.000 0.249 224 L CA 0.000 54.804 54.840 -0.060 0.000 0.813 224 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502