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 2c37_1_P DATA FIRST_RESID 1 DATA SEQUENCE MREMLQVERP KLILDDGKRT DGRKPDELRS IKIELGVLKN ADGSAIFEMG DATA SEQUENCE NTKAIAAVYG PKEMHPRHLS LPDRAVLRVR YHMTPFSTDE RKNPAPSRRE DATA SEQUENCE IELSKVIREA LESAVLVELF PRTAIDVFTE ILQADAGSRL VSLMAASLAL DATA SEQUENCE ADAGIPMRDL IAGVAVGKAD GVIILDLNET EDMWGEADMP IAMMPSLNQV DATA SEQUENCE TLFQLNGSMT PDEFRQAFDL AVKGINIIYN LEREALKSKY VEFKEEGV 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 1.913 122.414 120.500 0.001 0.000 2.083 2 R HA -0.105 4.235 4.340 0.000 0.000 0.237 2 R C 1.474 177.775 176.300 0.000 0.000 1.137 2 R CA 2.686 58.787 56.100 0.001 0.000 0.951 2 R CB -1.474 28.827 30.300 0.001 0.000 0.851 2 R HN 0.849 nan 8.270 nan 0.000 0.434 3 E N -0.370 119.830 120.200 -0.000 0.000 2.033 3 E HA 0.043 4.393 4.350 0.000 0.000 0.189 3 E C 2.097 178.695 176.600 -0.002 0.000 0.979 3 E CA 1.413 57.812 56.400 -0.001 0.000 0.802 3 E CB -0.185 29.514 29.700 -0.001 0.000 0.763 3 E HN 0.527 nan 8.360 nan 0.000 0.449 4 M N -0.235 119.364 119.600 -0.002 0.000 2.374 4 M HA 0.038 4.518 4.480 0.000 0.000 0.264 4 M C 0.112 176.410 176.300 -0.004 0.000 1.067 4 M CA 0.276 55.574 55.300 -0.003 0.000 1.103 4 M CB 0.151 32.749 32.600 -0.003 0.000 1.402 4 M HN 0.013 nan 8.290 nan 0.000 0.444 5 L N 0.709 121.930 121.223 -0.003 0.000 2.485 5 L HA -0.021 4.319 4.340 0.000 0.000 0.275 5 L C 0.422 177.288 176.870 -0.007 0.000 1.207 5 L CA 0.590 55.427 54.840 -0.004 0.000 0.855 5 L CB 0.547 42.605 42.059 -0.002 0.000 1.114 5 L HN 0.268 nan 8.230 nan 0.000 0.485 6 Q N 1.063 120.857 119.800 -0.010 0.000 3.105 6 Q HA 0.536 4.876 4.340 0.000 0.000 0.280 6 Q C -0.502 175.489 176.000 -0.015 0.000 1.042 6 Q CA -0.834 54.960 55.803 -0.014 0.000 0.857 6 Q CB 2.001 30.727 28.738 -0.020 0.000 1.468 6 Q HN 0.430 nan 8.270 nan 0.000 0.494 7 V N -0.899 119.001 119.914 -0.022 0.000 5.342 7 V HA 0.460 4.580 4.120 0.000 0.000 0.274 7 V C 0.733 176.806 176.094 -0.034 0.000 1.432 7 V CA 0.664 62.950 62.300 -0.022 0.000 0.695 7 V CB 0.546 32.356 31.823 -0.021 0.000 1.334 7 V HN 1.034 nan 8.190 nan 0.000 0.400 8 E N -1.093 119.077 120.200 -0.051 0.000 2.701 8 E HA 0.357 4.707 4.350 0.000 0.000 0.201 8 E C 1.198 177.690 176.600 -0.180 0.000 0.961 8 E CA 0.462 56.819 56.400 -0.072 0.000 1.659 8 E CB -0.176 29.515 29.700 -0.015 0.000 1.970 8 E HN 0.844 nan 8.360 nan 0.000 1.021 9 R N 2.096 122.465 120.500 -0.219 0.000 2.679 9 R HA 0.571 4.911 4.340 0.000 0.000 0.269 9 R C -2.006 173.974 176.300 -0.533 0.000 1.076 9 R CA -0.502 55.278 56.100 -0.534 0.000 1.160 9 R CB -1.173 28.972 30.300 -0.258 0.000 1.054 9 R HN 0.413 nan 8.270 nan 0.000 0.507 10 P HA 0.186 nan 4.420 nan 0.000 0.272 10 P C -0.983 176.154 177.300 -0.271 0.000 1.223 10 P CA -0.533 62.295 63.100 -0.455 0.000 0.784 10 P CB 0.597 32.006 31.700 -0.486 0.000 0.923 11 K N 1.760 122.065 120.400 -0.158 0.000 2.326 11 K HA 0.184 4.504 4.320 0.000 0.000 0.275 11 K C 1.012 177.578 176.600 -0.057 0.000 1.018 11 K CA -0.097 56.139 56.287 -0.086 0.000 0.962 11 K CB 0.506 32.970 32.500 -0.059 0.000 0.953 11 K HN 0.472 nan 8.250 nan 0.000 0.475 12 L N 1.709 122.920 121.223 -0.020 0.000 2.642 12 L HA 0.206 4.546 4.340 0.000 0.000 0.233 12 L C 0.314 177.192 176.870 0.013 0.000 1.077 12 L CA 0.039 54.886 54.840 0.011 0.000 0.879 12 L CB 0.363 42.447 42.059 0.043 0.000 1.151 12 L HN 0.368 nan 8.230 nan 0.000 0.495 13 I N 1.601 122.175 120.570 0.007 0.000 2.330 13 I HA 0.363 4.533 4.170 0.000 0.000 0.289 13 I C 0.016 176.133 176.117 -0.001 0.000 1.001 13 I CA -0.150 61.154 61.300 0.007 0.000 1.193 13 I CB 1.021 39.027 38.000 0.010 0.000 1.345 13 I HN 0.039 nan 8.210 nan 0.000 0.461 14 L N 3.134 124.357 121.223 0.000 0.000 2.777 14 L HA 0.559 4.899 4.340 0.000 0.000 0.241 14 L C 0.287 177.156 176.870 -0.002 0.000 1.854 14 L CA -1.019 53.818 54.840 -0.004 0.000 2.070 14 L CB 0.217 42.273 42.059 -0.005 0.000 2.441 14 L HN 0.306 nan 8.230 nan 0.000 0.587 15 D N 0.035 120.433 120.400 -0.003 0.000 2.419 15 D HA 0.042 4.682 4.640 0.000 0.000 0.236 15 D C -0.053 176.247 176.300 0.001 0.000 1.165 15 D CA 0.533 54.532 54.000 -0.002 0.000 0.882 15 D CB 0.310 41.109 40.800 -0.003 0.000 1.201 15 D HN 0.495 nan 8.370 nan 0.000 0.443 16 D N 1.465 121.866 120.400 0.001 0.000 3.452 16 D HA -0.203 4.437 4.640 0.000 0.000 0.164 16 D C 0.708 177.010 176.300 0.004 0.000 1.074 16 D CA 1.608 55.609 54.000 0.002 0.000 1.069 16 D CB -1.110 39.692 40.800 0.003 0.000 0.527 16 D HN 0.556 nan 8.370 nan 0.000 0.558 17 G N 0.626 109.429 108.800 0.006 0.000 3.936 17 G HA2 0.382 4.342 3.960 0.000 0.000 0.296 17 G HA3 0.382 4.342 3.960 0.000 0.000 0.296 17 G C 0.140 175.047 174.900 0.010 0.000 1.121 17 G CA -0.163 44.942 45.100 0.008 0.000 0.899 17 G HN 0.148 nan 8.290 nan 0.000 0.542 18 K N 0.374 120.779 120.400 0.009 0.000 2.139 18 K HA 0.566 4.886 4.320 0.000 0.000 0.243 18 K C 0.302 176.909 176.600 0.013 0.000 0.983 18 K CA -0.695 55.598 56.287 0.011 0.000 0.890 18 K CB 1.747 34.252 32.500 0.009 0.000 1.090 18 K HN 0.046 nan 8.250 nan 0.000 0.445 19 R N -0.167 120.343 120.500 0.017 0.000 2.549 19 R HA 0.100 4.440 4.340 0.000 0.000 0.259 19 R C 1.439 177.751 176.300 0.020 0.000 1.095 19 R CA -0.136 55.977 56.100 0.022 0.000 1.148 19 R CB 0.509 30.827 30.300 0.030 0.000 1.181 19 R HN 0.815 nan 8.270 nan 0.000 0.571 20 T N -2.012 112.557 114.554 0.025 0.000 2.897 20 T HA -0.159 4.191 4.350 0.000 0.000 0.271 20 T C 0.926 175.640 174.700 0.023 0.000 1.084 20 T CA 1.620 63.734 62.100 0.022 0.000 1.123 20 T CB -0.291 68.596 68.868 0.031 0.000 0.865 20 T HN 0.701 nan 8.240 nan 0.000 0.496 21 D N 0.194 120.610 120.400 0.027 0.000 2.368 21 D HA 0.313 4.954 4.640 0.000 0.000 0.218 21 D C 1.498 177.809 176.300 0.018 0.000 1.112 21 D CA 0.200 54.215 54.000 0.025 0.000 0.834 21 D CB -0.496 40.322 40.800 0.031 0.000 0.953 21 D HN 0.543 nan 8.370 nan 0.000 0.505 22 G N 0.439 109.248 108.800 0.016 0.000 2.176 22 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 22 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 22 G C 0.298 175.205 174.900 0.012 0.000 0.979 22 G CA -0.217 44.889 45.100 0.011 0.000 0.641 22 G HN 0.425 nan 8.290 nan 0.000 0.530 23 R N 0.519 121.030 120.500 0.018 0.000 2.490 23 R HA 0.470 4.810 4.340 0.000 0.000 0.278 23 R C 0.703 177.016 176.300 0.022 0.000 1.069 23 R CA -0.293 55.819 56.100 0.021 0.000 1.080 23 R CB 0.654 30.973 30.300 0.031 0.000 1.030 23 R HN 0.232 nan 8.270 nan 0.000 0.491 24 K N 2.264 122.677 120.400 0.022 0.000 2.180 24 K HA 0.068 4.388 4.320 0.000 0.000 0.251 24 K C -1.591 175.025 176.600 0.028 0.000 1.014 24 K CA -1.429 54.871 56.287 0.022 0.000 0.913 24 K CB 0.465 32.977 32.500 0.020 0.000 1.008 24 K HN 0.264 nan 8.250 nan 0.000 0.490 25 P HA -0.178 nan 4.420 nan 0.000 0.219 25 P C 0.027 177.345 177.300 0.031 0.000 1.146 25 P CA 1.327 64.444 63.100 0.028 0.000 0.808 25 P CB 0.108 31.823 31.700 0.025 0.000 0.779 26 D N -1.213 119.206 120.400 0.031 0.000 2.491 26 D HA 0.024 4.664 4.640 0.000 0.000 0.228 26 D C -0.159 176.169 176.300 0.048 0.000 1.183 26 D CA -0.044 53.977 54.000 0.035 0.000 0.827 26 D CB -0.379 40.438 40.800 0.029 0.000 0.989 26 D HN 0.172 nan 8.370 nan 0.000 0.494 27 E N 0.517 120.748 120.200 0.052 0.000 2.171 27 E HA 0.401 4.751 4.350 0.000 0.000 0.271 27 E C -0.147 176.506 176.600 0.088 0.000 0.916 27 E CA -0.847 55.595 56.400 0.070 0.000 0.774 27 E CB 2.472 32.204 29.700 0.053 0.000 1.128 27 E HN 0.141 nan 8.360 nan 0.000 0.403 28 L N 2.623 123.925 121.223 0.132 0.000 2.453 28 L HA 0.314 4.654 4.340 0.000 0.000 0.261 28 L C 1.002 177.968 176.870 0.160 0.000 1.179 28 L CA -0.338 54.596 54.840 0.156 0.000 0.813 28 L CB 0.325 42.514 42.059 0.216 0.000 1.110 28 L HN 0.361 nan 8.230 nan 0.000 0.466 29 R N 0.368 120.954 120.500 0.142 0.000 2.726 29 R HA 0.157 4.497 4.340 0.000 0.000 0.272 29 R C 0.191 176.594 176.300 0.172 0.000 1.097 29 R CA -0.400 55.773 56.100 0.123 0.000 1.198 29 R CB 0.524 30.887 30.300 0.104 0.000 1.114 29 R HN 0.779 nan 8.270 nan 0.000 0.550 30 S N 0.604 116.368 115.700 0.108 0.000 2.560 30 S HA 0.206 4.676 4.470 0.000 0.000 0.284 30 S C 0.189 174.884 174.600 0.158 0.000 1.327 30 S CA -0.365 57.900 58.200 0.107 0.000 1.055 30 S CB 0.309 63.520 63.200 0.017 0.000 0.868 30 S HN 0.376 nan 8.310 nan 0.000 0.506 31 I N 1.736 122.436 120.570 0.217 0.000 2.509 31 I HA 0.510 4.680 4.170 0.000 0.000 0.293 31 I C -0.178 175.890 176.117 -0.082 0.000 1.020 31 I CA -0.504 60.838 61.300 0.070 0.000 1.088 31 I CB 2.128 40.164 38.000 0.059 0.000 1.267 31 I HN 0.711 nan 8.210 nan 0.000 0.430 32 K N 7.257 127.510 120.400 -0.245 0.000 2.471 32 K HA 0.725 5.045 4.320 0.000 0.000 0.252 32 K C -1.782 174.518 176.600 -0.501 0.000 0.938 32 K CA -0.446 55.643 56.287 -0.331 0.000 0.796 32 K CB 1.687 34.066 32.500 -0.201 0.000 1.161 32 K HN 0.543 nan 8.250 nan 0.000 0.425 33 I N 3.892 124.139 120.570 -0.539 0.000 2.533 33 I HA 0.302 4.472 4.170 0.000 0.000 0.290 33 I C -0.906 175.014 176.117 -0.327 0.000 1.056 33 I CA -0.669 60.348 61.300 -0.472 0.000 1.057 33 I CB 2.184 39.891 38.000 -0.489 0.000 1.240 33 I HN 0.663 nan 8.210 nan 0.000 0.423 34 E N 6.175 126.296 120.200 -0.131 0.000 2.340 34 E HA 0.754 5.104 4.350 0.000 0.000 0.273 34 E C -1.824 174.801 176.600 0.042 0.000 0.891 34 E CA -0.964 55.449 56.400 0.021 0.000 0.757 34 E CB 2.791 32.611 29.700 0.199 0.000 1.231 34 E HN 0.213 nan 8.360 nan 0.000 0.439 35 L N 0.880 122.136 121.223 0.054 0.000 2.319 35 L HA 0.623 4.963 4.340 0.000 0.000 0.267 35 L C 0.942 177.834 176.870 0.036 0.000 1.011 35 L CA 0.486 55.349 54.840 0.038 0.000 0.818 35 L CB 1.705 43.779 42.059 0.026 0.000 1.316 35 L HN 0.957 nan 8.230 nan 0.000 0.432 36 G N 1.067 109.879 108.800 0.019 0.000 2.246 36 G HA2 -0.211 3.749 3.960 0.000 0.000 0.273 36 G HA3 -0.211 3.749 3.960 0.000 0.000 0.273 36 G C 0.544 175.455 174.900 0.018 0.000 1.055 36 G CA 0.456 45.562 45.100 0.010 0.000 0.851 36 G HN 0.564 nan 8.290 nan 0.000 0.500 37 V N -0.657 119.272 119.914 0.025 0.000 3.235 37 V HA 0.399 4.519 4.120 0.000 0.000 0.259 37 V C 1.210 177.322 176.094 0.030 0.000 1.133 37 V CA 1.125 63.445 62.300 0.034 0.000 1.128 37 V CB 0.005 31.858 31.823 0.050 0.000 0.757 37 V HN 0.406 nan 8.190 nan 0.000 0.469 38 L N 0.486 121.721 121.223 0.020 0.000 2.305 38 L HA 0.448 4.788 4.340 0.000 0.000 0.284 38 L C 0.950 177.830 176.870 0.016 0.000 1.013 38 L CA -0.601 54.254 54.840 0.026 0.000 0.819 38 L CB 1.525 43.601 42.059 0.028 0.000 1.227 38 L HN -0.092 nan 8.230 nan 0.000 0.417 39 K N 1.079 121.496 120.400 0.029 0.000 2.155 39 K HA -0.005 4.315 4.320 0.000 0.000 0.203 39 K C 1.250 177.871 176.600 0.035 0.000 1.052 39 K CA 1.174 57.477 56.287 0.026 0.000 0.948 39 K CB 0.043 32.560 32.500 0.028 0.000 0.728 39 K HN 0.451 nan 8.250 nan 0.000 0.448 40 N N -0.032 118.706 118.700 0.065 0.000 2.280 40 N HA 0.106 4.846 4.740 0.000 0.000 0.192 40 N C -0.221 175.383 175.510 0.157 0.000 1.109 40 N CA 0.128 53.244 53.050 0.110 0.000 0.855 40 N CB 0.672 39.239 38.487 0.133 0.000 0.974 40 N HN 0.047 nan 8.380 nan 0.000 0.482 41 A N 0.264 123.090 122.820 0.009 0.000 2.269 41 A HA 0.318 4.638 4.320 0.000 0.000 0.319 41 A C 0.701 178.166 177.584 -0.198 0.000 1.110 41 A CA -0.450 51.415 52.037 -0.286 0.000 0.847 41 A CB 1.081 19.799 19.000 -0.470 0.000 1.161 41 A HN -0.054 nan 8.150 nan 0.000 0.497 42 D N 0.028 120.264 120.400 -0.274 0.000 2.213 42 D HA 0.154 4.794 4.640 0.000 0.000 0.205 42 D C 0.772 176.991 176.300 -0.135 0.000 0.961 42 D CA 1.668 55.581 54.000 -0.145 0.000 0.853 42 D CB 0.348 41.075 40.800 -0.123 0.000 0.967 42 D HN 0.669 nan 8.370 nan 0.000 0.496 43 G N -0.378 108.311 108.800 -0.184 0.000 2.719 43 G HA2 0.496 4.456 3.960 0.000 0.000 0.298 43 G HA3 0.496 4.456 3.960 0.000 0.000 0.298 43 G C -1.142 173.678 174.900 -0.134 0.000 1.411 43 G CA -0.391 44.635 45.100 -0.123 0.000 0.991 43 G HN 0.050 nan 8.290 nan 0.000 0.509 44 S N -0.799 114.859 115.700 -0.070 0.000 2.579 44 S HA 0.941 5.411 4.470 0.000 0.000 0.272 44 S C -0.627 173.976 174.600 0.005 0.000 1.141 44 S CA -0.351 57.826 58.200 -0.039 0.000 0.843 44 S CB 2.015 65.195 63.200 -0.032 0.000 1.122 44 S HN 2.311 nan 8.310 nan 0.000 0.468 45 A N 1.156 123.996 122.820 0.033 0.000 2.547 45 A HA 0.771 5.091 4.320 0.000 0.000 0.297 45 A C -1.395 176.243 177.584 0.090 0.000 1.056 45 A CA -0.749 51.326 52.037 0.064 0.000 0.688 45 A CB 0.951 20.003 19.000 0.086 0.000 1.282 45 A HN 0.857 nan 8.150 nan 0.000 0.400 46 I N 1.378 122.001 120.570 0.089 0.000 2.404 46 I HA 0.519 4.689 4.170 0.000 0.000 0.293 46 I C -0.951 175.240 176.117 0.123 0.000 0.992 46 I CA -0.397 60.967 61.300 0.107 0.000 1.149 46 I CB 1.673 39.721 38.000 0.080 0.000 1.315 46 I HN 0.670 nan 8.210 nan 0.000 0.446 47 F N 4.975 124.938 119.950 0.021 0.000 2.540 47 F HA 0.486 5.013 4.527 0.000 0.000 0.317 47 F C -0.583 175.229 175.800 0.021 0.000 1.104 47 F CA -0.327 57.680 58.000 0.012 0.000 0.913 47 F CB 1.635 40.645 39.000 0.016 0.000 1.170 47 F HN 0.400 nan 8.300 nan 0.000 0.450 48 E N 6.870 127.154 120.200 0.141 0.000 2.241 48 E HA 0.357 4.707 4.350 0.000 0.000 0.263 48 E C -1.116 175.605 176.600 0.201 0.000 0.882 48 E CA -0.758 55.741 56.400 0.166 0.000 0.769 48 E CB 2.537 32.260 29.700 0.038 0.000 1.185 48 E HN 0.527 nan 8.360 nan 0.000 0.415 49 M N 2.573 122.329 119.600 0.259 0.000 2.043 49 M HA 0.306 4.786 4.480 0.000 0.000 0.322 49 M C 0.645 177.026 176.300 0.135 0.000 0.962 49 M CA -0.092 55.336 55.300 0.213 0.000 0.927 49 M CB 1.393 34.133 32.600 0.232 0.000 1.466 49 M HN 0.900 nan 8.290 nan 0.000 0.412 50 G N 3.830 112.695 108.800 0.107 0.000 2.622 50 G HA2 -0.330 3.630 3.960 0.000 0.000 0.307 50 G HA3 -0.330 3.630 3.960 0.000 0.000 0.307 50 G C 0.441 175.385 174.900 0.073 0.000 1.226 50 G CA 0.383 45.531 45.100 0.079 0.000 0.997 50 G HN 0.725 nan 8.290 nan 0.000 0.551 51 N N 1.571 120.311 118.700 0.068 0.000 2.314 51 N HA 0.164 4.904 4.740 0.000 0.000 0.200 51 N C 0.198 175.751 175.510 0.072 0.000 1.135 51 N CA 0.826 53.914 53.050 0.064 0.000 0.835 51 N CB 0.377 38.897 38.487 0.055 0.000 0.989 51 N HN 0.466 nan 8.380 nan 0.000 0.478 52 T N 1.153 115.759 114.554 0.085 0.000 2.728 52 T HA 0.297 4.647 4.350 0.000 0.000 0.296 52 T C 0.260 175.029 174.700 0.115 0.000 0.940 52 T CA -0.211 61.943 62.100 0.091 0.000 1.013 52 T CB 1.209 70.131 68.868 0.090 0.000 0.912 52 T HN -0.102 nan 8.240 nan 0.000 0.484 53 K N 2.012 122.473 120.400 0.101 0.000 2.292 53 K HA 0.758 5.078 4.320 0.000 0.000 0.257 53 K C -0.855 175.806 176.600 0.102 0.000 0.940 53 K CA -0.558 55.797 56.287 0.113 0.000 0.811 53 K CB 1.910 34.468 32.500 0.097 0.000 1.120 53 K HN 0.665 nan 8.250 nan 0.000 0.428 54 A N 3.364 126.261 122.820 0.127 0.000 2.449 54 A HA 0.671 4.991 4.320 0.000 0.000 0.302 54 A C -1.475 176.179 177.584 0.116 0.000 1.048 54 A CA -0.717 51.381 52.037 0.101 0.000 0.708 54 A CB 0.884 19.941 19.000 0.094 0.000 1.274 54 A HN 0.793 nan 8.150 nan 0.000 0.410 55 I N 1.289 121.915 120.570 0.094 0.000 2.530 55 I HA 0.772 4.943 4.170 0.000 0.000 0.297 55 I C -0.113 176.063 176.117 0.098 0.000 1.011 55 I CA -0.593 60.766 61.300 0.099 0.000 1.107 55 I CB 1.798 39.855 38.000 0.094 0.000 1.285 55 I HN 0.839 nan 8.210 nan 0.000 0.436 56 A N 6.087 128.960 122.820 0.090 0.000 2.374 56 A HA 0.889 5.209 4.320 0.000 0.000 0.305 56 A C -1.202 176.408 177.584 0.043 0.000 1.053 56 A CA -0.458 51.627 52.037 0.079 0.000 0.726 56 A CB 1.450 20.487 19.000 0.062 0.000 1.229 56 A HN 0.862 nan 8.150 nan 0.000 0.431 57 A N 1.717 124.567 122.820 0.049 0.000 2.342 57 A HA 0.729 5.049 4.320 0.000 0.000 0.323 57 A C -0.864 176.596 177.584 -0.206 0.000 1.125 57 A CA -0.488 51.502 52.037 -0.078 0.000 0.785 57 A CB 1.261 20.284 19.000 0.040 0.000 1.221 57 A HN 1.179 nan 8.150 nan 0.000 0.463 58 V N 2.745 122.437 119.914 -0.370 0.000 2.417 58 V HA 0.335 4.455 4.120 0.000 0.000 0.291 58 V C -1.369 174.388 176.094 -0.563 0.000 1.024 58 V CA -0.289 61.797 62.300 -0.356 0.000 0.861 58 V CB 0.987 32.682 31.823 -0.212 0.000 0.985 58 V HN 0.758 nan 8.190 nan 0.000 0.436 59 Y N 3.234 123.459 120.300 -0.125 0.000 2.417 59 Y HA 0.600 5.151 4.550 0.000 0.000 0.336 59 Y C 1.120 176.953 175.900 -0.111 0.000 0.961 59 Y CA -0.325 57.730 58.100 -0.076 0.000 1.215 59 Y CB 1.287 39.737 38.460 -0.017 0.000 1.120 59 Y HN 0.760 nan 8.280 nan 0.000 0.499 60 G N 3.651 112.431 108.800 -0.034 0.000 2.647 60 G HA2 0.174 4.135 3.960 0.000 0.000 0.271 60 G HA3 0.174 4.135 3.960 0.000 0.000 0.271 60 G C -2.620 172.191 174.900 -0.147 0.000 1.300 60 G CA -1.291 43.735 45.100 -0.123 0.000 0.997 60 G HN 0.340 nan 8.290 nan 0.000 0.533 61 P HA 0.183 nan 4.420 nan 0.000 0.262 61 P C -0.562 176.655 177.300 -0.138 0.000 1.199 61 P CA 0.584 63.498 63.100 -0.310 0.000 0.763 61 P CB 0.308 31.588 31.700 -0.699 0.000 0.790 62 K N 1.295 121.652 120.400 -0.072 0.000 2.523 62 K HA 0.409 4.729 4.320 0.000 0.000 0.257 62 K C -0.803 175.793 176.600 -0.007 0.000 0.932 62 K CA -0.994 55.279 56.287 -0.025 0.000 0.812 62 K CB 1.790 34.285 32.500 -0.010 0.000 1.326 62 K HN 0.181 nan 8.250 nan 0.000 0.433 63 E N 2.006 122.209 120.200 0.005 0.000 2.481 63 E HA -0.091 4.259 4.350 0.000 0.000 0.263 63 E C -0.575 176.023 176.600 -0.003 0.000 0.992 63 E CA 0.486 56.891 56.400 0.007 0.000 0.938 63 E CB 0.579 30.285 29.700 0.010 0.000 0.933 63 E HN 0.381 nan 8.360 nan 0.000 0.453 64 M N 2.482 122.077 119.600 -0.009 0.000 2.233 64 M HA 0.120 4.600 4.480 0.000 0.000 0.355 64 M C 1.569 177.848 176.300 -0.035 0.000 1.191 64 M CA 0.052 55.339 55.300 -0.023 0.000 1.101 64 M CB 0.857 33.438 32.600 -0.032 0.000 1.592 64 M HN 0.907 nan 8.290 nan 0.000 0.461 65 H N 3.288 122.337 119.070 -0.036 0.000 2.371 65 H HA -0.052 4.504 4.556 0.000 0.000 0.292 65 H C -1.572 173.723 175.328 -0.055 0.000 1.066 65 H CA 1.787 57.814 56.048 -0.036 0.000 1.153 65 H CB -2.888 26.857 29.762 -0.029 0.000 1.375 65 H HN 0.613 nan 8.280 nan 0.000 0.558 66 P HA 0.362 nan 4.420 nan 0.000 0.297 66 P C 0.355 177.486 177.300 -0.282 0.000 1.342 66 P CA -0.332 62.655 63.100 -0.188 0.000 0.801 66 P CB 1.397 32.928 31.700 -0.281 0.000 0.920 67 R N 2.417 122.834 120.500 -0.138 0.000 2.115 67 R HA -0.143 4.197 4.340 0.000 0.000 0.230 67 R C 2.013 178.265 176.300 -0.081 0.000 1.111 67 R CA 1.125 57.179 56.100 -0.077 0.000 0.976 67 R CB -0.244 30.057 30.300 0.001 0.000 0.870 67 R HN 0.649 nan 8.270 nan 0.000 0.445 68 H N -0.602 118.474 119.070 0.011 0.000 2.489 68 H HA -0.105 4.451 4.556 0.000 0.000 0.293 68 H C 1.600 176.935 175.328 0.012 0.000 1.066 68 H CA 0.866 56.920 56.048 0.010 0.000 1.305 68 H CB -0.258 29.509 29.762 0.008 0.000 1.386 68 H HN 0.283 nan 8.280 nan 0.000 0.551 69 L N 1.995 123.042 121.223 -0.295 0.000 2.558 69 L HA 0.030 4.370 4.340 0.000 0.000 0.225 69 L C 1.109 177.941 176.870 -0.064 0.000 1.128 69 L CA 0.027 54.784 54.840 -0.139 0.000 0.868 69 L CB 0.066 42.002 42.059 -0.205 0.000 1.006 69 L HN 0.237 nan 8.230 nan 0.000 0.454 70 S N -0.136 115.530 115.700 -0.056 0.000 2.645 70 S HA 0.536 5.006 4.470 0.000 0.000 0.266 70 S C -0.367 174.236 174.600 0.006 0.000 1.258 70 S CA -0.661 57.528 58.200 -0.019 0.000 0.990 70 S CB 1.289 64.480 63.200 -0.015 0.000 0.967 70 S HN 0.076 nan 8.310 nan 0.000 0.556 71 L N 1.456 122.687 121.223 0.014 0.000 2.334 71 L HA 0.442 4.782 4.340 0.000 0.000 0.276 71 L C -1.473 175.411 176.870 0.022 0.000 1.014 71 L CA -2.406 52.446 54.840 0.020 0.000 0.815 71 L CB 2.333 44.404 42.059 0.021 0.000 1.268 71 L HN 0.537 nan 8.230 nan 0.000 0.428 72 P HA -0.124 nan 4.420 nan 0.000 0.223 72 P C 0.208 177.517 177.300 0.015 0.000 1.151 72 P CA 1.173 64.283 63.100 0.017 0.000 0.787 72 P CB 0.292 32.001 31.700 0.015 0.000 0.788 73 D N -2.067 118.341 120.400 0.014 0.000 2.498 73 D HA 0.085 4.725 4.640 0.000 0.000 0.223 73 D C 0.696 177.002 176.300 0.010 0.000 1.125 73 D CA 0.008 54.011 54.000 0.006 0.000 0.835 73 D CB 0.508 41.310 40.800 0.002 0.000 1.086 73 D HN 0.117 nan 8.370 nan 0.000 0.510 74 R N -0.116 120.399 120.500 0.025 0.000 2.855 74 R HA 0.734 5.074 4.340 0.000 0.000 0.266 74 R C -0.966 175.375 176.300 0.069 0.000 1.034 74 R CA -0.892 55.233 56.100 0.041 0.000 0.944 74 R CB 1.956 32.276 30.300 0.033 0.000 1.219 74 R HN 0.023 nan 8.270 nan 0.000 0.474 75 A N 1.028 123.910 122.820 0.103 0.000 2.316 75 A HA 0.488 4.808 4.320 0.000 0.000 0.284 75 A C -0.289 177.327 177.584 0.053 0.000 1.115 75 A CA -0.488 51.609 52.037 0.100 0.000 0.812 75 A CB 0.848 19.940 19.000 0.153 0.000 1.064 75 A HN 0.338 nan 8.150 nan 0.000 0.489 76 V N 3.302 123.234 119.914 0.029 0.000 2.498 76 V HA 0.196 4.316 4.120 0.000 0.000 0.279 76 V C 0.160 176.254 176.094 0.001 0.000 1.048 76 V CA -0.135 62.173 62.300 0.013 0.000 0.967 76 V CB 1.035 32.861 31.823 0.004 0.000 0.988 76 V HN 0.705 nan 8.190 nan 0.000 0.473 77 L N 6.331 127.554 121.223 -0.000 0.000 2.276 77 L HA 0.499 4.840 4.340 0.000 0.000 0.286 77 L C 0.267 177.125 176.870 -0.020 0.000 1.061 77 L CA -0.296 54.533 54.840 -0.017 0.000 0.807 77 L CB 0.916 42.969 42.059 -0.010 0.000 1.177 77 L HN 0.575 nan 8.230 nan 0.000 0.429 78 R N 2.954 123.427 120.500 -0.045 0.000 2.288 78 R HA 0.541 4.881 4.340 0.000 0.000 0.326 78 R C -1.136 175.129 176.300 -0.059 0.000 0.959 78 R CA -0.442 55.641 56.100 -0.028 0.000 0.834 78 R CB 1.818 32.109 30.300 -0.015 0.000 1.157 78 R HN 0.302 nan 8.270 nan 0.000 0.470 79 V N 3.414 123.334 119.914 0.009 0.000 2.555 79 V HA 0.494 4.614 4.120 0.000 0.000 0.302 79 V C -0.120 176.055 176.094 0.136 0.000 1.038 79 V CA -0.846 61.475 62.300 0.034 0.000 0.887 79 V CB 1.891 33.734 31.823 0.035 0.000 0.991 79 V HN 0.629 nan 8.190 nan 0.000 0.434 80 R N 3.163 123.794 120.500 0.218 0.000 2.435 80 R HA 0.381 4.721 4.340 0.000 0.000 0.308 80 R C -1.874 174.590 176.300 0.273 0.000 0.975 80 R CA -0.609 55.656 56.100 0.275 0.000 0.867 80 R CB 1.269 31.796 30.300 0.379 0.000 1.171 80 R HN 0.768 nan 8.270 nan 0.000 0.470 81 Y N 4.925 125.300 120.300 0.125 0.000 2.341 81 Y HA 0.300 4.850 4.550 0.000 0.000 0.340 81 Y C -1.107 174.886 175.900 0.154 0.000 0.997 81 Y CA -0.117 58.047 58.100 0.108 0.000 1.149 81 Y CB 0.475 38.968 38.460 0.055 0.000 1.171 81 Y HN 0.542 nan 8.280 nan 0.000 0.494 82 H N 7.467 126.251 119.070 -0.477 0.000 2.894 82 H HA 0.445 5.001 4.556 0.000 0.000 0.367 82 H C -1.491 173.551 175.328 -0.477 0.000 1.144 82 H CA -0.958 54.869 56.048 -0.369 0.000 1.180 82 H CB 1.604 31.266 29.762 -0.168 0.000 1.758 82 H HN 0.754 nan 8.280 nan 0.000 0.541 83 M N 3.533 122.566 119.600 -0.944 0.000 2.227 83 M HA 0.164 4.644 4.480 0.000 0.000 0.335 83 M C 0.388 176.227 176.300 -0.769 0.000 1.053 83 M CA -0.990 53.904 55.300 -0.675 0.000 0.973 83 M CB 1.777 34.112 32.600 -0.442 0.000 1.623 83 M HN 0.647 nan 8.290 nan 0.000 0.434 84 T N -0.302 113.935 114.554 -0.529 0.000 2.926 84 T HA 0.195 4.545 4.350 0.000 0.000 0.307 84 T C -2.081 172.234 174.700 -0.641 0.000 1.059 84 T CA -1.253 60.473 62.100 -0.624 0.000 1.122 84 T CB 0.383 68.717 68.868 -0.890 0.000 0.972 84 T HN 0.397 nan 8.240 nan 0.000 0.545 85 P HA -0.006 nan 4.420 nan 0.000 0.221 85 P C 0.543 177.711 177.300 -0.220 0.000 1.145 85 P CA 0.772 63.679 63.100 -0.322 0.000 0.795 85 P CB -0.213 31.385 31.700 -0.169 0.000 0.775 86 F N -2.579 117.356 119.950 -0.025 0.000 2.684 86 F HA 0.409 4.936 4.527 0.000 0.000 0.298 86 F C 1.319 177.109 175.800 -0.017 0.000 1.120 86 F CA -0.557 57.434 58.000 -0.015 0.000 1.332 86 F CB -1.385 37.612 39.000 -0.005 0.000 0.986 86 F HN -0.178 nan 8.300 nan 0.000 0.524 87 S N -1.217 114.470 115.700 -0.021 0.000 2.501 87 S HA 0.105 4.575 4.470 0.000 0.000 0.220 87 S C 0.899 175.516 174.600 0.027 0.000 0.997 87 S CA 0.597 58.807 58.200 0.017 0.000 0.919 87 S CB -0.813 62.331 63.200 -0.094 0.000 0.778 87 S HN 0.457 nan 8.310 nan 0.000 0.523 88 T N -1.146 113.416 114.554 0.014 0.000 2.841 88 T HA 0.458 4.808 4.350 0.000 0.000 0.276 88 T C 0.077 174.798 174.700 0.035 0.000 1.003 88 T CA -0.633 61.477 62.100 0.017 0.000 0.995 88 T CB 0.836 69.699 68.868 -0.008 0.000 1.260 88 T HN -0.122 nan 8.240 nan 0.000 0.581 89 D N 0.346 120.763 120.400 0.028 0.000 2.085 89 D HA -0.004 4.636 4.640 0.000 0.000 0.199 89 D C 0.412 176.729 176.300 0.030 0.000 0.981 89 D CA 1.031 55.051 54.000 0.033 0.000 0.834 89 D CB 0.113 40.932 40.800 0.031 0.000 0.992 89 D HN 0.521 nan 8.370 nan 0.000 0.457 90 E N 1.562 121.774 120.200 0.019 0.000 2.338 90 E HA 0.096 4.446 4.350 0.000 0.000 0.272 90 E C 0.303 176.909 176.600 0.009 0.000 1.029 90 E CA -0.221 56.187 56.400 0.014 0.000 0.872 90 E CB 1.402 31.106 29.700 0.007 0.000 1.015 90 E HN 0.077 nan 8.360 nan 0.000 0.417 91 R N 1.882 122.391 120.500 0.015 0.000 2.458 91 R HA 0.027 4.367 4.340 0.000 0.000 0.303 91 R C -0.016 176.273 176.300 -0.018 0.000 1.013 91 R CA 0.144 56.249 56.100 0.008 0.000 1.026 91 R CB -0.004 30.309 30.300 0.023 0.000 0.948 91 R HN 0.402 nan 8.270 nan 0.000 0.417 92 K N 4.107 124.477 120.400 -0.050 0.000 2.298 92 K HA 0.022 4.343 4.320 0.000 0.000 0.280 92 K C 0.068 176.628 176.600 -0.067 0.000 1.032 92 K CA -0.446 55.799 56.287 -0.070 0.000 0.958 92 K CB 0.370 32.799 32.500 -0.118 0.000 0.978 92 K HN 0.768 nan 8.250 nan 0.000 0.472 93 N N 3.591 122.265 118.700 -0.044 0.000 2.475 93 N HA 0.051 4.791 4.740 0.000 0.000 0.267 93 N C -1.406 174.092 175.510 -0.021 0.000 1.169 93 N CA -1.864 51.172 53.050 -0.024 0.000 0.947 93 N CB 1.481 39.962 38.487 -0.009 0.000 1.061 93 N HN 0.425 nan 8.380 nan 0.000 0.466 94 P HA -0.081 nan 4.420 nan 0.000 0.219 94 P C -0.049 177.350 177.300 0.164 0.000 1.146 94 P CA 0.593 63.750 63.100 0.095 0.000 0.808 94 P CB 0.022 31.761 31.700 0.065 0.000 0.779 95 A N 1.776 124.636 122.820 0.068 0.000 2.546 95 A HA 0.249 4.569 4.320 0.000 0.000 0.243 95 A C -2.046 175.581 177.584 0.072 0.000 1.063 95 A CA -0.817 51.252 52.037 0.052 0.000 0.757 95 A CB -1.189 17.825 19.000 0.023 0.000 0.991 95 A HN 0.107 nan 8.150 nan 0.000 0.503 96 P HA 0.113 nan 4.420 nan 0.000 0.263 96 P C 0.052 177.388 177.300 0.060 0.000 1.195 96 P CA 0.254 63.413 63.100 0.098 0.000 0.762 96 P CB 0.653 32.404 31.700 0.085 0.000 0.799 97 S N 3.160 118.893 115.700 0.056 0.000 2.652 97 S HA 0.313 4.783 4.470 0.000 0.000 0.270 97 S C 1.288 175.912 174.600 0.039 0.000 1.243 97 S CA -0.730 57.492 58.200 0.035 0.000 0.999 97 S CB 1.243 64.457 63.200 0.023 0.000 0.973 97 S HN 0.300 nan 8.310 nan 0.000 0.544 98 R N 0.605 121.119 120.500 0.023 0.000 2.103 98 R HA -0.144 4.197 4.340 0.000 0.000 0.242 98 R C 2.514 178.825 176.300 0.018 0.000 1.142 98 R CA 1.742 57.852 56.100 0.018 0.000 0.960 98 R CB -0.456 29.848 30.300 0.006 0.000 0.858 98 R HN 0.688 nan 8.270 nan 0.000 0.439 99 R N 1.311 121.821 120.500 0.017 0.000 2.091 99 R HA -0.179 4.161 4.340 0.000 0.000 0.238 99 R C 1.913 178.238 176.300 0.042 0.000 1.136 99 R CA 1.793 57.901 56.100 0.013 0.000 0.959 99 R CB -0.032 30.277 30.300 0.014 0.000 0.856 99 R HN 0.353 nan 8.270 nan 0.000 0.437 100 E N -0.077 120.187 120.200 0.106 0.000 2.110 100 E HA -0.182 4.168 4.350 0.000 0.000 0.193 100 E C 2.006 178.702 176.600 0.160 0.000 0.988 100 E CA 1.275 57.809 56.400 0.222 0.000 0.804 100 E CB -0.054 29.774 29.700 0.213 0.000 0.745 100 E HN 0.404 nan 8.360 nan 0.000 0.458 101 I N 1.076 121.700 120.570 0.090 0.000 2.202 101 I HA -0.245 3.925 4.170 0.000 0.000 0.242 101 I C 2.669 178.804 176.117 0.031 0.000 1.091 101 I CA 1.092 62.430 61.300 0.063 0.000 1.368 101 I CB -0.171 37.856 38.000 0.045 0.000 1.058 101 I HN 0.110 nan 8.210 nan 0.000 0.410 102 E N 1.385 121.587 120.200 0.004 0.000 2.051 102 E HA -0.215 4.135 4.350 0.000 0.000 0.192 102 E C 2.367 178.930 176.600 -0.061 0.000 0.991 102 E CA 1.269 57.654 56.400 -0.025 0.000 0.799 102 E CB -0.025 29.654 29.700 -0.034 0.000 0.748 102 E HN 0.454 nan 8.360 nan 0.000 0.449 103 L N 0.565 121.717 121.223 -0.117 0.000 2.083 103 L HA -0.148 4.192 4.340 0.000 0.000 0.209 103 L C 2.714 179.478 176.870 -0.178 0.000 1.083 103 L CA 0.894 55.578 54.840 -0.261 0.000 0.752 103 L CB -0.377 41.307 42.059 -0.625 0.000 0.899 103 L HN 0.110 nan 8.230 nan 0.000 0.433 104 S N -0.257 115.426 115.700 -0.028 0.000 2.374 104 S HA -0.244 4.226 4.470 0.000 0.000 0.227 104 S C 2.013 176.627 174.600 0.023 0.000 1.037 104 S CA 1.534 59.773 58.200 0.065 0.000 1.024 104 S CB -0.176 63.097 63.200 0.121 0.000 0.861 104 S HN 0.336 nan 8.310 nan 0.000 0.456 105 K N 0.993 121.395 120.400 0.004 0.000 2.025 105 K HA -0.054 4.266 4.320 0.000 0.000 0.207 105 K C 2.020 178.611 176.600 -0.016 0.000 1.049 105 K CA 1.294 57.580 56.287 -0.000 0.000 0.933 105 K CB -0.313 32.186 32.500 -0.002 0.000 0.714 105 K HN 0.215 nan 8.250 nan 0.000 0.438 106 V N 1.950 121.840 119.914 -0.039 0.000 2.332 106 V HA -0.264 3.856 4.120 0.000 0.000 0.248 106 V C 2.354 178.421 176.094 -0.044 0.000 1.055 106 V CA 1.703 63.975 62.300 -0.046 0.000 1.038 106 V CB -0.349 31.429 31.823 -0.074 0.000 0.651 106 V HN 0.310 nan 8.190 nan 0.000 0.450 107 I N -0.553 119.983 120.570 -0.057 0.000 2.252 107 I HA -0.221 3.949 4.170 0.000 0.000 0.245 107 I C 2.754 178.865 176.117 -0.010 0.000 1.102 107 I CA 1.552 62.830 61.300 -0.037 0.000 1.385 107 I CB -0.454 37.529 38.000 -0.028 0.000 1.064 107 I HN 0.206 nan 8.210 nan 0.000 0.414 108 R N 1.239 121.739 120.500 -0.000 0.000 2.083 108 R HA -0.205 4.135 4.340 0.000 0.000 0.237 108 R C 2.150 178.451 176.300 0.003 0.000 1.137 108 R CA 1.828 57.931 56.100 0.006 0.000 0.951 108 R CB -0.143 30.165 30.300 0.012 0.000 0.851 108 R HN 0.405 nan 8.270 nan 0.000 0.434 109 E N -0.235 119.965 120.200 0.000 0.000 2.110 109 E HA -0.188 4.162 4.350 0.000 0.000 0.193 109 E C 1.943 178.546 176.600 0.004 0.000 0.988 109 E CA 1.074 57.476 56.400 0.003 0.000 0.804 109 E CB -0.108 29.593 29.700 0.002 0.000 0.745 109 E HN 0.456 nan 8.360 nan 0.000 0.458 110 A N 1.259 124.079 122.820 0.000 0.000 1.908 110 A HA -0.169 4.151 4.320 0.000 0.000 0.218 110 A C 2.193 179.780 177.584 0.005 0.000 1.181 110 A CA 1.152 53.191 52.037 0.002 0.000 0.627 110 A CB -0.589 18.406 19.000 -0.008 0.000 0.818 110 A HN 0.131 nan 8.150 nan 0.000 0.445 111 L N -1.120 120.105 121.223 0.003 0.000 2.156 111 L HA -0.121 4.219 4.340 0.000 0.000 0.208 111 L C 2.493 179.371 176.870 0.012 0.000 1.095 111 L CA 1.191 56.035 54.840 0.006 0.000 0.770 111 L CB -0.480 41.579 42.059 0.001 0.000 0.914 111 L HN 0.439 nan 8.230 nan 0.000 0.439 112 E N 0.031 120.238 120.200 0.012 0.000 2.153 112 E HA -0.201 4.149 4.350 0.000 0.000 0.194 112 E C 2.218 178.829 176.600 0.018 0.000 0.988 112 E CA 1.475 57.885 56.400 0.016 0.000 0.811 112 E CB 0.024 29.732 29.700 0.014 0.000 0.746 112 E HN 0.512 nan 8.360 nan 0.000 0.466 113 S N -0.339 115.370 115.700 0.015 0.000 2.515 113 S HA 0.045 4.515 4.470 0.000 0.000 0.231 113 S C 1.731 176.341 174.600 0.018 0.000 0.987 113 S CA 0.657 58.866 58.200 0.015 0.000 0.936 113 S CB 0.438 63.646 63.200 0.014 0.000 0.766 113 S HN 0.259 nan 8.310 nan 0.000 0.528 114 A N 1.001 123.833 122.820 0.021 0.000 1.984 114 A HA 0.550 4.870 4.320 0.000 0.000 0.203 114 A C 0.782 178.387 177.584 0.035 0.000 1.292 114 A CA 0.103 52.155 52.037 0.026 0.000 0.782 114 A CB -0.128 18.887 19.000 0.026 0.000 0.924 114 A HN 0.347 nan 8.150 nan 0.000 0.475 115 V N 2.021 121.958 119.914 0.038 0.000 2.572 115 V HA 0.123 4.243 4.120 0.000 0.000 0.291 115 V C 0.179 176.313 176.094 0.066 0.000 1.039 115 V CA 0.021 62.355 62.300 0.057 0.000 1.055 115 V CB 0.921 32.776 31.823 0.054 0.000 0.969 115 V HN 0.415 nan 8.190 nan 0.000 0.482 116 L N 6.026 127.299 121.223 0.083 0.000 2.391 116 L HA 0.087 4.427 4.340 0.000 0.000 0.249 116 L C 1.389 178.311 176.870 0.086 0.000 1.308 116 L CA -0.228 54.646 54.840 0.057 0.000 1.209 116 L CB 0.133 42.208 42.059 0.025 0.000 1.401 116 L HN 0.786 nan 8.230 nan 0.000 0.416 117 V N -1.716 118.254 119.914 0.093 0.000 2.759 117 V HA -0.182 3.938 4.120 0.000 0.000 0.256 117 V C 1.901 178.039 176.094 0.075 0.000 1.080 117 V CA 1.138 63.521 62.300 0.138 0.000 1.101 117 V CB -0.458 31.420 31.823 0.092 0.000 0.698 117 V HN 0.565 nan 8.190 nan 0.000 0.477 118 E N 0.907 121.105 120.200 -0.004 0.000 2.209 118 E HA -0.121 4.229 4.350 0.000 0.000 0.196 118 E C 1.803 178.318 176.600 -0.143 0.000 0.993 118 E CA 1.101 57.471 56.400 -0.049 0.000 0.819 118 E CB -0.501 29.169 29.700 -0.050 0.000 0.745 118 E HN 0.509 nan 8.360 nan 0.000 0.477 119 L N -0.810 120.231 121.223 -0.303 0.000 2.362 119 L HA -0.048 4.292 4.340 0.000 0.000 0.219 119 L C 0.128 176.469 176.870 -0.881 0.000 1.134 119 L CA 1.207 55.635 54.840 -0.688 0.000 0.807 119 L CB -0.033 41.392 42.059 -1.057 0.000 0.927 119 L HN 0.070 nan 8.230 nan 0.000 0.447 120 F N -0.982 118.967 119.950 -0.001 0.000 2.584 120 F HA 0.376 4.903 4.527 0.000 0.000 0.328 120 F C -2.239 173.560 175.800 -0.001 0.000 1.407 120 F CA -2.348 55.651 58.000 -0.001 0.000 1.145 120 F CB 0.067 39.066 39.000 -0.002 0.000 1.440 120 F HN -0.177 nan 8.300 nan 0.000 0.580 121 P HA 0.143 nan 4.420 nan 0.000 0.269 121 P C 0.326 177.670 177.300 0.073 0.000 1.215 121 P CA 0.031 63.170 63.100 0.065 0.000 0.780 121 P CB 0.603 32.320 31.700 0.028 0.000 0.898 122 R N -2.180 118.351 120.500 0.052 0.000 3.989 122 R HA -0.115 4.225 4.340 0.000 0.000 0.377 122 R C 0.318 176.641 176.300 0.038 0.000 1.158 122 R CA 1.443 57.566 56.100 0.038 0.000 1.035 122 R CB -3.202 27.117 30.300 0.032 0.000 1.557 122 R HN 0.746 nan 8.270 nan 0.000 0.551 123 T N -3.128 111.460 114.554 0.056 0.000 2.950 123 T HA 0.862 5.212 4.350 0.000 0.000 0.288 123 T C -0.062 174.648 174.700 0.016 0.000 1.035 123 T CA -0.232 61.890 62.100 0.038 0.000 1.028 123 T CB 2.869 71.769 68.868 0.054 0.000 1.109 123 T HN 0.329 nan 8.240 nan 0.000 0.514 124 A N 1.542 124.356 122.820 -0.011 0.000 2.342 124 A HA 0.768 5.088 4.320 0.000 0.000 0.323 124 A C -0.479 177.072 177.584 -0.054 0.000 1.125 124 A CA -1.032 50.990 52.037 -0.024 0.000 0.785 124 A CB 0.483 19.471 19.000 -0.020 0.000 1.221 124 A HN 0.884 nan 8.150 nan 0.000 0.463 125 I N 2.451 122.980 120.570 -0.068 0.000 2.355 125 I HA 0.243 4.413 4.170 0.000 0.000 0.288 125 I C -0.969 175.072 176.117 -0.127 0.000 0.999 125 I CA -0.555 60.682 61.300 -0.105 0.000 1.163 125 I CB 1.628 39.558 38.000 -0.117 0.000 1.316 125 I HN 0.507 nan 8.210 nan 0.000 0.454 126 D N 6.387 126.691 120.400 -0.159 0.000 2.198 126 D HA 0.381 5.021 4.640 0.000 0.000 0.245 126 D C -0.532 175.480 176.300 -0.480 0.000 1.079 126 D CA -0.073 53.713 54.000 -0.357 0.000 0.854 126 D CB 2.363 42.930 40.800 -0.388 0.000 1.148 126 D HN 0.044 nan 8.370 nan 0.000 0.456 127 V N 3.654 123.224 119.914 -0.574 0.000 2.380 127 V HA 0.364 4.484 4.120 0.000 0.000 0.286 127 V C -0.581 175.289 176.094 -0.375 0.000 1.015 127 V CA -0.777 61.295 62.300 -0.381 0.000 0.834 127 V CB 0.379 32.106 31.823 -0.160 0.000 1.009 127 V HN 0.345 nan 8.190 nan 0.000 0.428 128 F N 1.946 121.961 119.950 0.108 0.000 2.427 128 F HA 0.606 5.133 4.527 0.000 0.000 0.346 128 F C 0.758 176.603 175.800 0.075 0.000 1.120 128 F CA -0.527 57.531 58.000 0.097 0.000 1.033 128 F CB 2.008 41.084 39.000 0.127 0.000 1.126 128 F HN 0.282 nan 8.300 nan 0.000 0.462 129 T N 3.205 117.909 114.554 0.251 0.000 2.829 129 T HA 0.358 4.708 4.350 0.000 0.000 0.280 129 T C -0.743 174.002 174.700 0.075 0.000 0.999 129 T CA -0.707 61.478 62.100 0.143 0.000 0.983 129 T CB 1.100 70.053 68.868 0.142 0.000 0.968 129 T HN 0.389 nan 8.240 nan 0.000 0.446 130 E N 2.801 123.026 120.200 0.041 0.000 2.244 130 E HA 0.336 4.686 4.350 0.000 0.000 0.260 130 E C -0.893 175.675 176.600 -0.054 0.000 0.884 130 E CA -0.706 55.686 56.400 -0.013 0.000 0.777 130 E CB 2.083 31.811 29.700 0.047 0.000 1.197 130 E HN 0.412 nan 8.360 nan 0.000 0.416 131 I N 3.602 124.071 120.570 -0.167 0.000 2.396 131 I HA 0.013 4.183 4.170 0.000 0.000 0.289 131 I C 1.431 177.499 176.117 -0.081 0.000 1.056 131 I CA 0.367 61.598 61.300 -0.116 0.000 1.365 131 I CB 0.500 38.398 38.000 -0.170 0.000 1.407 131 I HN 0.512 nan 8.210 nan 0.000 0.509 132 L N 5.014 126.246 121.223 0.015 0.000 2.408 132 L HA 0.231 4.571 4.340 0.000 0.000 0.215 132 L C 0.323 177.263 176.870 0.116 0.000 1.081 132 L CA 0.328 55.224 54.840 0.094 0.000 0.840 132 L CB -0.212 41.931 42.059 0.141 0.000 1.002 132 L HN 0.557 nan 8.230 nan 0.000 0.468 133 Q N -0.036 119.809 119.800 0.074 0.000 2.271 133 Q HA 0.603 4.943 4.340 0.000 0.000 0.268 133 Q C -1.134 174.894 176.000 0.046 0.000 1.021 133 Q CA -0.335 55.510 55.803 0.070 0.000 0.802 133 Q CB 2.834 31.620 28.738 0.080 0.000 1.282 133 Q HN 0.162 nan 8.270 nan 0.000 0.431 134 A N 1.841 124.680 122.820 0.031 0.000 2.260 134 A HA 0.500 4.820 4.320 0.000 0.000 0.308 134 A C -0.559 177.047 177.584 0.037 0.000 1.254 134 A CA -0.200 51.854 52.037 0.029 0.000 0.874 134 A CB 0.469 19.475 19.000 0.010 0.000 1.153 134 A HN 0.682 nan 8.150 nan 0.000 0.527 135 D N 1.360 121.786 120.400 0.044 0.000 2.992 135 D HA 0.476 5.116 4.640 0.000 0.000 0.372 135 D C 0.019 176.344 176.300 0.041 0.000 1.374 135 D CA 0.977 55.003 54.000 0.044 0.000 0.769 135 D CB 0.100 40.931 40.800 0.052 0.000 1.215 135 D HN 1.421 nan 8.370 nan 0.000 0.473 136 A N -0.759 122.081 122.820 0.033 0.000 2.435 136 A HA 0.336 4.656 4.320 0.000 0.000 0.686 136 A C 1.345 178.945 177.584 0.027 0.000 0.138 136 A CA 0.676 52.727 52.037 0.023 0.000 0.024 136 A CB -1.287 17.724 19.000 0.018 0.000 3.974 136 A HN 1.431 nan 8.150 nan 0.000 0.548 137 G N 0.130 108.936 108.800 0.011 0.000 2.148 137 G HA2 -0.049 3.911 3.960 0.000 0.000 0.254 137 G HA3 -0.049 3.911 3.960 0.000 0.000 0.254 137 G C 1.579 176.485 174.900 0.010 0.000 0.981 137 G CA 1.644 46.743 45.100 -0.002 0.000 0.670 137 G HN 2.544 nan 8.290 nan 0.000 0.528 138 S N 0.669 116.398 115.700 0.048 0.000 2.368 138 S HA -0.191 4.279 4.470 0.000 0.000 0.225 138 S C 2.262 176.951 174.600 0.148 0.000 1.030 138 S CA 1.592 59.858 58.200 0.109 0.000 0.999 138 S CB -0.423 62.873 63.200 0.160 0.000 0.844 138 S HN 1.050 nan 8.310 nan 0.000 0.459 139 R N 1.694 122.221 120.500 0.045 0.000 2.105 139 R HA -0.042 4.298 4.340 0.000 0.000 0.239 139 R C 2.077 178.331 176.300 -0.077 0.000 1.135 139 R CA 1.671 57.702 56.100 -0.114 0.000 0.967 139 R CB -0.795 29.343 30.300 -0.268 0.000 0.861 139 R HN 0.446 nan 8.270 nan 0.000 0.442 140 L N 0.734 121.910 121.223 -0.079 0.000 2.131 140 L HA -0.032 4.308 4.340 0.000 0.000 0.206 140 L C 2.545 179.303 176.870 -0.187 0.000 1.087 140 L CA 0.410 55.178 54.840 -0.120 0.000 0.767 140 L CB -0.175 41.813 42.059 -0.118 0.000 0.917 140 L HN -0.009 nan 8.230 nan 0.000 0.441 141 V N -0.802 119.016 119.914 -0.161 0.000 2.407 141 V HA -0.290 3.830 4.120 0.000 0.000 0.248 141 V C 2.724 178.712 176.094 -0.176 0.000 1.055 141 V CA 1.968 64.108 62.300 -0.267 0.000 1.049 141 V CB -0.394 31.400 31.823 -0.048 0.000 0.662 141 V HN 0.516 nan 8.190 nan 0.000 0.455 142 S N 0.173 115.870 115.700 -0.005 0.000 2.351 142 S HA -0.229 4.241 4.470 0.000 0.000 0.220 142 S C 2.036 176.643 174.600 0.012 0.000 1.035 142 S CA 2.111 60.358 58.200 0.079 0.000 1.031 142 S CB -0.451 62.927 63.200 0.296 0.000 0.928 142 S HN 0.407 nan 8.310 nan 0.000 0.433 143 L N 1.496 122.703 121.223 -0.027 0.000 2.013 143 L HA -0.061 4.279 4.340 0.000 0.000 0.212 143 L C 2.458 179.276 176.870 -0.088 0.000 1.073 143 L CA 2.245 57.055 54.840 -0.050 0.000 0.753 143 L CB -0.737 41.282 42.059 -0.067 0.000 0.890 143 L HN 0.452 nan 8.230 nan 0.000 0.432 144 M N -1.274 118.204 119.600 -0.203 0.000 2.132 144 M HA -0.157 4.323 4.480 0.000 0.000 0.263 144 M C 2.314 178.559 176.300 -0.091 0.000 1.065 144 M CA 1.663 56.818 55.300 -0.241 0.000 1.122 144 M CB -0.630 31.585 32.600 -0.641 0.000 1.365 144 M HN 0.450 nan 8.290 nan 0.000 0.411 145 A N 0.699 123.473 122.820 -0.077 0.000 1.908 145 A HA -0.138 4.182 4.320 0.000 0.000 0.218 145 A C 2.389 180.007 177.584 0.057 0.000 1.181 145 A CA 2.164 54.256 52.037 0.093 0.000 0.627 145 A CB -1.009 18.059 19.000 0.114 0.000 0.818 145 A HN 0.509 nan 8.150 nan 0.000 0.445 146 A N -0.768 122.066 122.820 0.024 0.000 1.865 146 A HA -0.148 4.172 4.320 0.000 0.000 0.217 146 A C 2.514 180.102 177.584 0.007 0.000 1.191 146 A CA 2.379 54.424 52.037 0.013 0.000 0.623 146 A CB -1.178 17.828 19.000 0.011 0.000 0.826 146 A HN 0.669 nan 8.150 nan 0.000 0.444 147 S N -0.569 115.137 115.700 0.009 0.000 2.374 147 S HA -0.150 4.320 4.470 0.000 0.000 0.227 147 S C 1.933 176.553 174.600 0.034 0.000 1.037 147 S CA 1.732 59.944 58.200 0.020 0.000 1.024 147 S CB -0.494 62.721 63.200 0.025 0.000 0.861 147 S HN 0.457 nan 8.310 nan 0.000 0.456 148 L N 0.855 122.110 121.223 0.054 0.000 2.109 148 L HA 0.065 4.405 4.340 0.000 0.000 0.207 148 L C 2.935 179.825 176.870 0.032 0.000 1.086 148 L CA 1.012 55.889 54.840 0.062 0.000 0.760 148 L CB -0.615 41.511 42.059 0.113 0.000 0.910 148 L HN 0.409 nan 8.230 nan 0.000 0.437 149 A N 0.102 122.935 122.820 0.021 0.000 1.933 149 A HA -0.166 4.154 4.320 0.000 0.000 0.218 149 A C 2.247 179.809 177.584 -0.038 0.000 1.175 149 A CA 1.410 53.438 52.037 -0.014 0.000 0.628 149 A CB -0.652 18.332 19.000 -0.027 0.000 0.814 149 A HN 0.351 nan 8.150 nan 0.000 0.444 150 L N -0.866 120.339 121.223 -0.029 0.000 2.046 150 L HA -0.187 4.153 4.340 0.000 0.000 0.208 150 L C 3.086 179.945 176.870 -0.018 0.000 1.077 150 L CA 1.130 55.949 54.840 -0.034 0.000 0.747 150 L CB -0.485 41.562 42.059 -0.019 0.000 0.896 150 L HN 0.421 nan 8.230 nan 0.000 0.432 151 A N -0.354 122.467 122.820 0.001 0.000 1.930 151 A HA -0.278 4.042 4.320 0.000 0.000 0.217 151 A C 1.963 179.547 177.584 -0.001 0.000 1.175 151 A CA 2.029 54.072 52.037 0.009 0.000 0.627 151 A CB -0.632 18.380 19.000 0.020 0.000 0.815 151 A HN 0.432 nan 8.150 nan 0.000 0.443 152 D N -0.184 120.211 120.400 -0.008 0.000 2.178 152 D HA -0.006 4.634 4.640 0.000 0.000 0.201 152 D C 1.780 178.063 176.300 -0.030 0.000 0.980 152 D CA 1.323 55.314 54.000 -0.015 0.000 0.842 152 D CB -0.130 40.660 40.800 -0.016 0.000 0.948 152 D HN 0.352 nan 8.370 nan 0.000 0.472 153 A N -0.794 121.999 122.820 -0.046 0.000 2.208 153 A HA 0.399 4.719 4.320 0.000 0.000 0.209 153 A C 1.795 179.354 177.584 -0.042 0.000 1.161 153 A CA 0.945 52.945 52.037 -0.062 0.000 0.782 153 A CB -0.567 18.374 19.000 -0.098 0.000 0.816 153 A HN 0.420 nan 8.150 nan 0.000 0.477 154 G N -0.665 108.124 108.800 -0.018 0.000 2.176 154 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 154 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 154 G C 0.031 174.946 174.900 0.024 0.000 1.024 154 G CA 0.322 45.426 45.100 0.006 0.000 0.755 154 G HN 0.483 nan 8.290 nan 0.000 0.507 155 I N 1.641 122.215 120.570 0.007 0.000 2.352 155 I HA 0.235 4.405 4.170 0.000 0.000 0.290 155 I C -1.674 174.499 176.117 0.093 0.000 1.036 155 I CA -2.168 59.155 61.300 0.037 0.000 1.336 155 I CB 1.096 39.074 38.000 -0.036 0.000 1.407 155 I HN -0.109 nan 8.210 nan 0.000 0.497 156 P HA 0.161 nan 4.420 nan 0.000 0.263 156 P C -0.790 176.570 177.300 0.100 0.000 1.195 156 P CA 0.369 63.540 63.100 0.119 0.000 0.762 156 P CB 0.470 32.246 31.700 0.126 0.000 0.799 157 M N 1.935 121.576 119.600 0.068 0.000 2.593 157 M HA 0.389 4.869 4.480 0.000 0.000 0.290 157 M C 1.325 177.653 176.300 0.048 0.000 1.244 157 M CA -0.810 54.525 55.300 0.058 0.000 0.857 157 M CB 2.609 35.242 32.600 0.054 0.000 1.738 157 M HN 0.150 nan 8.290 nan 0.000 0.461 158 R N 0.253 120.777 120.500 0.040 0.000 2.081 158 R HA -0.019 4.321 4.340 0.000 0.000 0.235 158 R C -0.062 176.265 176.300 0.045 0.000 1.131 158 R CA 1.257 57.378 56.100 0.034 0.000 0.960 158 R CB 0.045 30.359 30.300 0.024 0.000 0.856 158 R HN 0.591 nan 8.270 nan 0.000 0.436 159 D N -2.430 118.004 120.400 0.056 0.000 2.710 159 D HA 0.236 4.876 4.640 0.000 0.000 0.276 159 D C -1.229 175.134 176.300 0.105 0.000 1.267 159 D CA -0.585 53.468 54.000 0.088 0.000 0.772 159 D CB 0.839 41.673 40.800 0.058 0.000 1.299 159 D HN -0.184 nan 8.370 nan 0.000 0.421 160 L N 0.813 122.147 121.223 0.185 0.000 2.466 160 L HA 0.480 4.820 4.340 0.000 0.000 0.257 160 L C 0.260 177.217 176.870 0.145 0.000 1.189 160 L CA -0.610 54.337 54.840 0.178 0.000 0.813 160 L CB 0.524 42.726 42.059 0.238 0.000 1.118 160 L HN 0.335 nan 8.230 nan 0.000 0.471 161 I N 1.034 121.663 120.570 0.098 0.000 2.404 161 I HA 0.540 4.710 4.170 0.000 0.000 0.293 161 I C -0.180 175.969 176.117 0.053 0.000 0.992 161 I CA -0.303 61.024 61.300 0.045 0.000 1.149 161 I CB 1.841 39.847 38.000 0.010 0.000 1.315 161 I HN 0.599 nan 8.210 nan 0.000 0.446 162 A N 4.347 127.185 122.820 0.029 0.000 2.386 162 A HA 0.953 5.273 4.320 0.000 0.000 0.311 162 A C -0.442 177.128 177.584 -0.022 0.000 1.068 162 A CA -0.524 51.530 52.037 0.028 0.000 0.743 162 A CB 1.787 20.852 19.000 0.108 0.000 1.258 162 A HN 0.825 nan 8.150 nan 0.000 0.429 163 G N -0.502 108.268 108.800 -0.050 0.000 2.690 163 G HA2 0.772 4.732 3.960 0.000 0.000 0.293 163 G HA3 0.772 4.732 3.960 0.000 0.000 0.293 163 G C -1.185 173.685 174.900 -0.051 0.000 1.399 163 G CA -0.011 45.055 45.100 -0.057 0.000 0.890 163 G HN 1.884 nan 8.290 nan 0.000 0.485 164 V N -2.125 117.762 119.914 -0.046 0.000 3.012 164 V HA 0.864 4.984 4.120 0.000 0.000 0.307 164 V C 0.120 176.179 176.094 -0.058 0.000 1.166 164 V CA -1.041 61.238 62.300 -0.035 0.000 0.974 164 V CB 1.255 33.074 31.823 -0.006 0.000 1.040 164 V HN 1.755 nan 8.190 nan 0.000 0.428 165 A N 2.547 125.337 122.820 -0.050 0.000 2.347 165 A HA 0.711 5.031 4.320 0.000 0.000 0.287 165 A C -0.147 177.415 177.584 -0.037 0.000 1.199 165 A CA -0.268 51.732 52.037 -0.062 0.000 0.851 165 A CB 0.757 19.728 19.000 -0.048 0.000 1.118 165 A HN 1.531 nan 8.150 nan 0.000 0.525 166 V N 2.931 122.815 119.914 -0.050 0.000 2.837 166 V HA 0.899 5.019 4.120 0.000 0.000 0.310 166 V C 0.629 176.713 176.094 -0.016 0.000 1.059 166 V CA 0.766 63.054 62.300 -0.020 0.000 1.004 166 V CB 1.839 33.656 31.823 -0.011 0.000 1.045 166 V HN 1.362 nan 8.190 nan 0.000 0.465 167 G N 3.634 112.438 108.800 0.007 0.000 2.682 167 G HA2 0.513 4.473 3.960 0.000 0.000 0.303 167 G HA3 0.513 4.473 3.960 0.000 0.000 0.303 167 G C -1.754 173.165 174.900 0.031 0.000 1.341 167 G CA -0.725 44.385 45.100 0.016 0.000 0.784 167 G HN 0.746 nan 8.290 nan 0.000 0.497 168 K N -0.446 119.976 120.400 0.037 0.000 2.471 168 K HA 0.681 5.001 4.320 0.000 0.000 0.252 168 K C 0.428 177.056 176.600 0.048 0.000 0.938 168 K CA -0.249 56.064 56.287 0.043 0.000 0.796 168 K CB 1.884 34.412 32.500 0.047 0.000 1.161 168 K HN 0.601 nan 8.250 nan 0.000 0.425 169 A N 3.072 125.921 122.820 0.048 0.000 2.265 169 A HA 0.191 4.511 4.320 0.000 0.000 0.226 169 A C -0.097 177.518 177.584 0.052 0.000 1.937 169 A CA 0.435 52.505 52.037 0.055 0.000 0.771 169 A CB -0.022 19.008 19.000 0.050 0.000 1.421 169 A HN 0.708 nan 8.150 nan 0.000 0.570 170 D N -0.585 119.838 120.400 0.039 0.000 2.930 170 D HA 0.437 5.077 4.640 0.000 0.000 0.304 170 D C 0.691 177.008 176.300 0.029 0.000 1.298 170 D CA 0.794 54.813 54.000 0.032 0.000 0.949 170 D CB 0.127 40.940 40.800 0.021 0.000 1.013 170 D HN 0.734 nan 8.370 nan 0.000 0.510 171 G N -0.195 108.625 108.800 0.034 0.000 2.184 171 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 171 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 171 G C 0.397 175.316 174.900 0.032 0.000 0.975 171 G CA 0.258 45.378 45.100 0.032 0.000 0.642 171 G HN 0.395 nan 8.290 nan 0.000 0.536 172 V N 1.520 121.453 119.914 0.032 0.000 2.435 172 V HA 0.548 4.668 4.120 0.000 0.000 0.290 172 V C 0.832 176.946 176.094 0.033 0.000 1.030 172 V CA -0.808 61.510 62.300 0.030 0.000 0.881 172 V CB 1.753 33.592 31.823 0.026 0.000 0.983 172 V HN 0.294 nan 8.190 nan 0.000 0.445 173 I N 6.419 127.009 120.570 0.032 0.000 2.452 173 I HA 0.327 4.497 4.170 0.000 0.000 0.287 173 I C 0.061 176.196 176.117 0.030 0.000 1.079 173 I CA 0.374 61.694 61.300 0.033 0.000 1.387 173 I CB 0.432 38.453 38.000 0.033 0.000 1.404 173 I HN 0.591 nan 8.210 nan 0.000 0.522 174 I N 4.664 125.253 120.570 0.030 0.000 2.892 174 I HA 0.628 4.798 4.170 0.000 0.000 0.306 174 I C -1.283 174.850 176.117 0.028 0.000 1.078 174 I CA -1.184 60.134 61.300 0.030 0.000 1.032 174 I CB 2.116 40.136 38.000 0.034 0.000 1.229 174 I HN 0.320 nan 8.210 nan 0.000 0.435 175 L N 3.917 125.158 121.223 0.031 0.000 2.313 175 L HA 0.573 4.913 4.340 0.000 0.000 0.283 175 L C -0.835 176.057 176.870 0.036 0.000 1.013 175 L CA 0.366 55.224 54.840 0.030 0.000 0.816 175 L CB 1.020 43.100 42.059 0.034 0.000 1.236 175 L HN 0.833 nan 8.230 nan 0.000 0.419 176 D N 3.769 124.187 120.400 0.029 0.000 4.161 176 D HA -0.164 4.476 4.640 0.000 0.000 0.246 176 D C -1.286 175.037 176.300 0.038 0.000 1.064 176 D CA 0.688 54.709 54.000 0.035 0.000 1.187 176 D CB -0.378 40.456 40.800 0.056 0.000 0.871 176 D HN 0.535 nan 8.370 nan 0.000 0.413 177 L N 2.459 123.699 121.223 0.029 0.000 2.395 177 L HA 0.354 4.694 4.340 0.000 0.000 0.269 177 L C 1.528 178.422 176.870 0.040 0.000 1.133 177 L CA -0.630 54.230 54.840 0.033 0.000 0.812 177 L CB 0.543 42.617 42.059 0.024 0.000 1.125 177 L HN 0.331 nan 8.230 nan 0.000 0.452 178 N N 0.832 119.561 118.700 0.049 0.000 2.371 178 N HA -0.046 4.694 4.740 0.000 0.000 0.243 178 N C 0.886 176.425 175.510 0.049 0.000 1.287 178 N CA -0.251 52.831 53.050 0.054 0.000 0.911 178 N CB 0.984 39.511 38.487 0.067 0.000 1.142 178 N HN 0.609 nan 8.380 nan 0.000 0.451 179 E N 0.206 120.434 120.200 0.047 0.000 2.048 179 E HA -0.283 4.067 4.350 0.000 0.000 0.202 179 E C 1.285 177.919 176.600 0.057 0.000 1.021 179 E CA 2.068 58.491 56.400 0.038 0.000 0.825 179 E CB 0.001 29.726 29.700 0.043 0.000 0.756 179 E HN 0.616 nan 8.360 nan 0.000 0.454 180 T N 0.628 115.246 114.554 0.108 0.000 2.624 180 T HA -0.229 4.121 4.350 0.000 0.000 0.268 180 T C 1.666 176.505 174.700 0.232 0.000 1.041 180 T CA 1.877 64.104 62.100 0.212 0.000 1.159 180 T CB -0.397 68.585 68.868 0.189 0.000 0.863 180 T HN 0.278 nan 8.240 nan 0.000 0.434 181 E N 0.487 120.773 120.200 0.143 0.000 2.110 181 E HA -0.145 4.205 4.350 0.000 0.000 0.193 181 E C 2.177 178.826 176.600 0.082 0.000 0.988 181 E CA 0.958 57.431 56.400 0.122 0.000 0.804 181 E CB -0.113 29.635 29.700 0.080 0.000 0.745 181 E HN 0.359 nan 8.360 nan 0.000 0.458 182 D N 0.621 121.044 120.400 0.038 0.000 2.078 182 D HA -0.196 4.444 4.640 0.000 0.000 0.193 182 D C 2.014 178.275 176.300 -0.064 0.000 0.990 182 D CA 1.222 55.216 54.000 -0.010 0.000 0.827 182 D CB -0.073 40.714 40.800 -0.022 0.000 0.975 182 D HN 0.071 nan 8.370 nan 0.000 0.451 183 M N -1.104 118.416 119.600 -0.133 0.000 2.106 183 M HA -0.166 4.314 4.480 0.000 0.000 0.259 183 M C 1.386 177.398 176.300 -0.479 0.000 1.068 183 M CA 1.822 56.891 55.300 -0.384 0.000 1.100 183 M CB -0.459 31.816 32.600 -0.542 0.000 1.351 183 M HN 0.164 nan 8.290 nan 0.000 0.404 184 W N -0.040 121.263 121.300 0.006 0.000 2.998 184 W HA 0.469 5.129 4.660 0.000 0.000 0.336 184 W C 1.202 177.725 176.519 0.006 0.000 1.112 184 W CA -0.318 57.030 57.345 0.006 0.000 1.682 184 W CB -0.447 29.017 29.460 0.007 0.000 1.065 184 W HN 0.251 nan 8.180 nan 0.000 0.570 185 G N 0.776 109.679 108.800 0.172 0.000 2.634 185 G HA2 0.101 4.061 3.960 0.000 0.000 0.255 185 G HA3 0.101 4.061 3.960 0.000 0.000 0.255 185 G C 0.311 175.259 174.900 0.079 0.000 1.205 185 G CA -0.209 44.959 45.100 0.113 0.000 0.884 185 G HN 0.107 nan 8.290 nan 0.000 0.549 186 E N -0.371 119.869 120.200 0.066 0.000 2.216 186 E HA 0.325 4.675 4.350 0.000 0.000 0.192 186 E C 1.058 177.678 176.600 0.034 0.000 0.988 186 E CA 1.092 57.522 56.400 0.050 0.000 0.834 186 E CB 0.367 30.096 29.700 0.048 0.000 0.772 186 E HN 0.594 nan 8.360 nan 0.000 0.479 187 A N 0.274 123.113 122.820 0.032 0.000 2.572 187 A HA 0.582 4.902 4.320 0.000 0.000 0.295 187 A C -1.743 175.847 177.584 0.010 0.000 1.072 187 A CA -0.734 51.316 52.037 0.021 0.000 0.691 187 A CB 1.656 20.677 19.000 0.035 0.000 1.291 187 A HN -0.045 nan 8.150 nan 0.000 0.404 188 D N 1.178 121.573 120.400 -0.009 0.000 2.602 188 D HA 0.438 5.079 4.640 0.000 0.000 0.245 188 D C -1.193 175.075 176.300 -0.055 0.000 1.325 188 D CA 0.036 54.019 54.000 -0.028 0.000 0.952 188 D CB 1.121 41.901 40.800 -0.033 0.000 1.317 188 D HN 0.496 nan 8.370 nan 0.000 0.577 189 M N 5.713 125.265 119.600 -0.081 0.000 1.998 189 M HA 0.369 4.849 4.480 0.000 0.000 0.289 189 M C -2.732 173.430 176.300 -0.230 0.000 0.886 189 M CA -1.757 53.448 55.300 -0.159 0.000 0.853 189 M CB 1.742 34.257 32.600 -0.141 0.000 1.462 189 M HN 0.039 nan 8.290 nan 0.000 0.375 190 P HA 0.231 nan 4.420 nan 0.000 0.271 190 P C -1.101 176.000 177.300 -0.332 0.000 1.226 190 P CA 0.344 63.318 63.100 -0.210 0.000 0.765 190 P CB 0.656 32.263 31.700 -0.155 0.000 0.835 191 I N 2.316 122.726 120.570 -0.266 0.000 2.533 191 I HA 0.613 4.783 4.170 0.000 0.000 0.290 191 I C -0.303 175.762 176.117 -0.087 0.000 1.056 191 I CA -0.872 60.274 61.300 -0.256 0.000 1.057 191 I CB 2.324 40.175 38.000 -0.249 0.000 1.240 191 I HN 0.294 nan 8.210 nan 0.000 0.423 192 A N 7.674 130.478 122.820 -0.026 0.000 2.414 192 A HA 0.983 5.304 4.320 0.000 0.000 0.306 192 A C -0.733 176.870 177.584 0.031 0.000 1.054 192 A CA -0.598 51.434 52.037 -0.009 0.000 0.724 192 A CB 1.671 20.652 19.000 -0.032 0.000 1.267 192 A HN 0.705 nan 8.150 nan 0.000 0.418 193 M N 1.522 121.123 119.600 0.003 0.000 2.658 193 M HA 0.511 4.991 4.480 0.000 0.000 0.295 193 M C -0.834 175.430 176.300 -0.060 0.000 1.248 193 M CA -0.482 54.812 55.300 -0.011 0.000 0.843 193 M CB 2.110 34.693 32.600 -0.028 0.000 1.749 193 M HN 0.588 nan 8.290 nan 0.000 0.464 194 M N 2.025 121.585 119.600 -0.067 0.000 2.435 194 M HA 0.235 4.715 4.480 0.000 0.000 0.344 194 M C -1.936 174.234 176.300 -0.216 0.000 1.329 194 M CA -1.579 53.656 55.300 -0.109 0.000 1.320 194 M CB 0.318 32.891 32.600 -0.044 0.000 1.309 194 M HN 0.286 nan 8.290 nan 0.000 0.451 195 P HA -0.100 nan 4.420 nan 0.000 0.216 195 P C 1.128 178.190 177.300 -0.397 0.000 1.150 195 P CA 1.259 64.041 63.100 -0.530 0.000 0.837 195 P CB 0.268 31.349 31.700 -1.032 0.000 0.786 196 S N -1.052 114.421 115.700 -0.379 0.000 2.423 196 S HA -0.002 4.468 4.470 0.000 0.000 0.231 196 S C 1.564 176.121 174.600 -0.072 0.000 1.014 196 S CA 0.909 59.038 58.200 -0.119 0.000 0.965 196 S CB -0.750 62.467 63.200 0.029 0.000 0.785 196 S HN 0.133 nan 8.310 nan 0.000 0.495 197 L N 0.719 121.893 121.223 -0.081 0.000 2.585 197 L HA 0.243 4.583 4.340 0.000 0.000 0.226 197 L C -0.069 176.771 176.870 -0.050 0.000 1.113 197 L CA -0.031 54.781 54.840 -0.046 0.000 0.876 197 L CB -0.518 41.523 42.059 -0.029 0.000 1.072 197 L HN 0.248 nan 8.230 nan 0.000 0.468 198 N N 0.622 119.276 118.700 -0.076 0.000 2.727 198 N HA -0.190 4.550 4.740 0.000 0.000 0.249 198 N C -0.434 175.061 175.510 -0.026 0.000 1.048 198 N CA 0.251 53.263 53.050 -0.063 0.000 0.714 198 N CB -0.574 37.876 38.487 -0.061 0.000 0.959 198 N HN 0.302 nan 8.380 nan 0.000 0.544 199 Q N 0.549 120.336 119.800 -0.021 0.000 2.333 199 Q HA 0.390 4.730 4.340 0.000 0.000 0.265 199 Q C -0.363 175.658 176.000 0.034 0.000 0.989 199 Q CA -0.545 55.263 55.803 0.009 0.000 0.842 199 Q CB 2.102 30.839 28.738 -0.000 0.000 1.262 199 Q HN 0.092 nan 8.270 nan 0.000 0.451 200 V N 2.552 122.513 119.914 0.079 0.000 2.530 200 V HA 0.124 4.244 4.120 0.000 0.000 0.282 200 V C 1.118 177.266 176.094 0.091 0.000 1.048 200 V CA 0.332 62.710 62.300 0.130 0.000 0.997 200 V CB 1.298 33.262 31.823 0.234 0.000 0.987 200 V HN 0.844 nan 8.190 nan 0.000 0.477 201 T N 4.233 118.835 114.554 0.079 0.000 3.056 201 T HA 0.309 4.659 4.350 0.000 0.000 0.241 201 T C 0.179 174.910 174.700 0.051 0.000 1.006 201 T CA 0.326 62.455 62.100 0.047 0.000 1.115 201 T CB 0.126 69.008 68.868 0.023 0.000 0.939 201 T HN 0.395 nan 8.240 nan 0.000 0.462 202 L N 0.980 122.239 121.223 0.061 0.000 2.386 202 L HA 0.701 5.041 4.340 0.000 0.000 0.271 202 L C -2.008 174.931 176.870 0.115 0.000 0.993 202 L CA -1.044 53.827 54.840 0.052 0.000 0.819 202 L CB 2.187 44.238 42.059 -0.014 0.000 1.294 202 L HN 0.173 nan 8.230 nan 0.000 0.414 203 F N 3.737 123.663 119.950 -0.040 0.000 2.787 203 F HA 0.468 4.995 4.527 0.000 0.000 0.340 203 F C -1.001 174.765 175.800 -0.057 0.000 1.232 203 F CA -0.141 57.829 58.000 -0.051 0.000 1.051 203 F CB 1.535 40.500 39.000 -0.059 0.000 1.330 203 F HN 0.477 nan 8.300 nan 0.000 0.522 204 Q N 4.861 124.603 119.800 -0.097 0.000 2.379 204 Q HA 0.682 5.022 4.340 0.000 0.000 0.278 204 Q C -2.038 173.905 176.000 -0.094 0.000 1.068 204 Q CA -1.280 54.511 55.803 -0.021 0.000 0.816 204 Q CB 3.543 32.247 28.738 -0.055 0.000 1.387 204 Q HN 0.607 nan 8.270 nan 0.000 0.413 205 L N 2.175 123.393 121.223 -0.009 0.000 2.439 205 L HA 0.507 4.847 4.340 0.000 0.000 0.270 205 L C -1.854 175.005 176.870 -0.019 0.000 0.972 205 L CA -0.185 54.644 54.840 -0.017 0.000 0.836 205 L CB 1.680 43.762 42.059 0.038 0.000 1.255 205 L HN 0.741 nan 8.230 nan 0.000 0.404 206 N N 3.732 122.415 118.700 -0.030 0.000 2.362 206 N HA 0.945 5.685 4.740 0.000 0.000 0.298 206 N C 0.108 175.607 175.510 -0.018 0.000 1.048 206 N CA 0.034 53.068 53.050 -0.026 0.000 0.858 206 N CB 2.166 40.631 38.487 -0.036 0.000 1.218 206 N HN 1.019 nan 8.380 nan 0.000 0.488 207 G N -0.014 108.778 108.800 -0.013 0.000 2.358 207 G HA2 0.144 4.104 3.960 0.000 0.000 0.198 207 G HA3 0.144 4.104 3.960 0.000 0.000 0.198 207 G C -1.322 173.580 174.900 0.003 0.000 1.220 207 G CA -0.338 44.760 45.100 -0.003 0.000 1.187 207 G HN 0.912 nan 8.290 nan 0.000 0.544 208 S N -0.449 115.260 115.700 0.015 0.000 2.546 208 S HA 0.802 5.272 4.470 0.000 0.000 0.272 208 S C -0.590 174.031 174.600 0.033 0.000 1.140 208 S CA -0.290 57.920 58.200 0.017 0.000 0.920 208 S CB 0.935 64.144 63.200 0.016 0.000 1.083 208 S HN 0.750 nan 8.310 nan 0.000 0.476 209 M N 2.640 122.262 119.600 0.037 0.000 2.465 209 M HA 0.299 4.779 4.480 0.000 0.000 0.284 209 M C -0.413 175.923 176.300 0.060 0.000 1.212 209 M CA -0.675 54.665 55.300 0.066 0.000 0.910 209 M CB 2.513 35.183 32.600 0.117 0.000 1.725 209 M HN 0.753 nan 8.290 nan 0.000 0.477 210 T N -1.667 112.931 114.554 0.074 0.000 2.882 210 T HA 0.363 4.713 4.350 0.000 0.000 0.287 210 T C -2.240 172.533 174.700 0.122 0.000 1.014 210 T CA -1.406 60.736 62.100 0.071 0.000 1.049 210 T CB 0.766 69.671 68.868 0.061 0.000 1.001 210 T HN 0.334 nan 8.240 nan 0.000 0.525 211 P HA -0.107 nan 4.420 nan 0.000 0.216 211 P C 1.067 178.519 177.300 0.254 0.000 1.153 211 P CA 1.069 64.281 63.100 0.188 0.000 0.858 211 P CB 0.016 31.784 31.700 0.113 0.000 0.789 212 D N -0.542 119.949 120.400 0.152 0.000 2.084 212 D HA -0.159 4.481 4.640 0.000 0.000 0.194 212 D C 1.932 178.303 176.300 0.119 0.000 0.990 212 D CA 1.180 55.251 54.000 0.118 0.000 0.826 212 D CB -0.572 40.275 40.800 0.077 0.000 0.971 212 D HN 0.304 nan 8.370 nan 0.000 0.453 213 E N -0.331 119.943 120.200 0.124 0.000 2.085 213 E HA -0.180 4.170 4.350 0.000 0.000 0.194 213 E C 1.959 178.651 176.600 0.154 0.000 0.994 213 E CA 0.540 57.009 56.400 0.115 0.000 0.801 213 E CB -0.255 29.507 29.700 0.104 0.000 0.743 213 E HN 0.262 nan 8.360 nan 0.000 0.453 214 F N 1.816 121.805 119.950 0.064 0.000 2.091 214 F HA -0.225 4.302 4.527 0.000 0.000 0.299 214 F C 2.230 178.120 175.800 0.150 0.000 1.103 214 F CA 1.700 59.750 58.000 0.083 0.000 1.228 214 F CB -0.094 38.942 39.000 0.060 0.000 0.984 214 F HN -0.224 nan 8.300 nan 0.000 0.477 215 R N -0.161 120.277 120.500 -0.103 0.000 2.092 215 R HA -0.132 4.208 4.340 0.000 0.000 0.231 215 R C 2.383 178.648 176.300 -0.058 0.000 1.119 215 R CA 1.716 57.721 56.100 -0.157 0.000 0.970 215 R CB -0.330 29.978 30.300 0.013 0.000 0.864 215 R HN 0.475 nan 8.270 nan 0.000 0.440 216 Q N -0.437 119.359 119.800 -0.006 0.000 2.020 216 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 216 Q C 2.184 178.190 176.000 0.010 0.000 0.982 216 Q CA 1.711 57.517 55.803 0.005 0.000 0.838 216 Q CB -0.161 28.591 28.738 0.023 0.000 0.899 216 Q HN 0.358 nan 8.270 nan 0.000 0.423 217 A N 0.656 123.489 122.820 0.022 0.000 1.908 217 A HA -0.209 4.111 4.320 0.000 0.000 0.218 217 A C 1.882 179.509 177.584 0.073 0.000 1.181 217 A CA 1.164 53.222 52.037 0.035 0.000 0.627 217 A CB -0.777 18.248 19.000 0.042 0.000 0.818 217 A HN 0.426 nan 8.150 nan 0.000 0.445 218 F N 1.501 121.340 119.950 -0.185 0.000 2.126 218 F HA -0.162 4.365 4.527 0.000 0.000 0.299 218 F C 1.754 177.487 175.800 -0.112 0.000 1.096 218 F CA 1.734 59.624 58.000 -0.184 0.000 1.255 218 F CB -0.658 38.114 39.000 -0.380 0.000 0.997 218 F HN 0.280 nan 8.300 nan 0.000 0.479 219 D N 0.082 120.451 120.400 -0.051 0.000 2.117 219 D HA -0.172 4.468 4.640 0.000 0.000 0.197 219 D C 2.349 178.610 176.300 -0.065 0.000 0.987 219 D CA 1.077 55.001 54.000 -0.127 0.000 0.829 219 D CB -0.596 40.148 40.800 -0.093 0.000 0.961 219 D HN 0.296 nan 8.370 nan 0.000 0.460 220 L N 0.801 122.015 121.223 -0.015 0.000 2.093 220 L HA -0.024 4.316 4.340 0.000 0.000 0.208 220 L C 2.119 178.993 176.870 0.006 0.000 1.085 220 L CA 1.395 56.234 54.840 -0.001 0.000 0.755 220 L CB -0.608 41.458 42.059 0.012 0.000 0.904 220 L HN -0.050 nan 8.230 nan 0.000 0.435 221 A N -1.243 121.592 122.820 0.027 0.000 1.933 221 A HA -0.148 4.172 4.320 0.000 0.000 0.218 221 A C 2.250 179.840 177.584 0.010 0.000 1.175 221 A CA 1.908 53.965 52.037 0.033 0.000 0.628 221 A CB -1.023 18.027 19.000 0.082 0.000 0.814 221 A HN 0.282 nan 8.150 nan 0.000 0.444 222 V N 0.527 120.426 119.914 -0.025 0.000 2.295 222 V HA -0.298 3.822 4.120 0.000 0.000 0.246 222 V C 2.450 178.518 176.094 -0.044 0.000 1.049 222 V CA 2.364 64.626 62.300 -0.064 0.000 1.024 222 V CB -0.716 31.020 31.823 -0.146 0.000 0.648 222 V HN 0.571 nan 8.190 nan 0.000 0.447 223 K N 0.388 120.767 120.400 -0.035 0.000 2.057 223 K HA -0.107 4.213 4.320 0.000 0.000 0.207 223 K C 2.311 178.908 176.600 -0.004 0.000 1.049 223 K CA 1.529 57.806 56.287 -0.017 0.000 0.931 223 K CB -0.724 31.770 32.500 -0.010 0.000 0.714 223 K HN 0.543 nan 8.250 nan 0.000 0.440 224 G N 1.949 110.751 108.800 0.002 0.000 2.446 224 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 224 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 224 G C 1.579 176.480 174.900 0.001 0.000 1.168 224 G CA 0.719 45.824 45.100 0.009 0.000 0.771 224 G HN 0.128 nan 8.290 nan 0.000 0.551 225 I N 1.080 121.650 120.570 -0.000 0.000 2.163 225 I HA -0.200 3.970 4.170 0.000 0.000 0.243 225 I C 2.487 178.617 176.117 0.022 0.000 1.085 225 I CA 0.940 62.241 61.300 0.002 0.000 1.347 225 I CB -0.170 37.819 38.000 -0.018 0.000 1.044 225 I HN 0.080 nan 8.210 nan 0.000 0.408 226 N N 0.714 119.419 118.700 0.008 0.000 2.205 226 N HA -0.147 4.593 4.740 0.000 0.000 0.186 226 N C 1.851 177.399 175.510 0.064 0.000 1.015 226 N CA 1.428 54.507 53.050 0.048 0.000 0.862 226 N CB -0.255 38.242 38.487 0.016 0.000 0.986 226 N HN 0.399 nan 8.380 nan 0.000 0.429 227 I N 0.730 121.298 120.570 -0.003 0.000 2.233 227 I HA -0.155 4.015 4.170 0.000 0.000 0.243 227 I C 1.983 178.016 176.117 -0.140 0.000 1.093 227 I CA 0.675 61.923 61.300 -0.086 0.000 1.380 227 I CB -0.156 37.769 38.000 -0.125 0.000 1.067 227 I HN -0.020 nan 8.210 nan 0.000 0.413 228 I N -0.119 120.401 120.570 -0.083 0.000 2.264 228 I HA -0.357 3.813 4.170 0.000 0.000 0.248 228 I C 2.604 178.756 176.117 0.058 0.000 1.111 228 I CA 1.582 62.863 61.300 -0.030 0.000 1.382 228 I CB -0.496 37.542 38.000 0.063 0.000 1.060 228 I HN 0.233 nan 8.210 nan 0.000 0.418 229 Y N 2.310 122.584 120.300 -0.044 0.000 2.145 229 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 229 Y C 2.432 178.311 175.900 -0.035 0.000 1.145 229 Y CA 1.608 59.694 58.100 -0.023 0.000 1.148 229 Y CB -0.513 37.934 38.460 -0.022 0.000 0.981 229 Y HN 0.211 nan 8.280 nan 0.000 0.507 230 N N 0.359 119.004 118.700 -0.092 0.000 2.149 230 N HA -0.184 4.556 4.740 0.000 0.000 0.188 230 N C 1.964 177.368 175.510 -0.175 0.000 1.019 230 N CA 1.692 54.636 53.050 -0.177 0.000 0.857 230 N CB -0.520 37.913 38.487 -0.091 0.000 0.997 230 N HN 0.417 nan 8.380 nan 0.000 0.426 231 L N 1.339 122.464 121.223 -0.163 0.000 2.056 231 L HA -0.108 4.232 4.340 0.000 0.000 0.207 231 L C 2.218 179.010 176.870 -0.131 0.000 1.078 231 L CA 1.065 55.808 54.840 -0.163 0.000 0.749 231 L CB -0.376 41.547 42.059 -0.226 0.000 0.901 231 L HN 0.153 nan 8.230 nan 0.000 0.433 232 E N -0.106 120.039 120.200 -0.093 0.000 2.051 232 E HA -0.217 4.133 4.350 0.000 0.000 0.192 232 E C 2.373 178.902 176.600 -0.118 0.000 0.991 232 E CA 0.877 57.246 56.400 -0.050 0.000 0.799 232 E CB -0.089 29.632 29.700 0.036 0.000 0.748 232 E HN 0.331 nan 8.360 nan 0.000 0.449 233 R N 0.662 121.024 120.500 -0.231 0.000 2.103 233 R HA -0.192 4.148 4.340 0.000 0.000 0.242 233 R C 2.298 178.518 176.300 -0.132 0.000 1.142 233 R CA 1.435 57.398 56.100 -0.229 0.000 0.960 233 R CB -0.203 29.895 30.300 -0.336 0.000 0.858 233 R HN 0.097 nan 8.270 nan 0.000 0.439 234 E N 0.448 120.577 120.200 -0.118 0.000 2.107 234 E HA -0.062 4.288 4.350 0.000 0.000 0.191 234 E C 1.694 178.259 176.600 -0.059 0.000 0.982 234 E CA 1.405 57.759 56.400 -0.076 0.000 0.809 234 E CB -0.172 29.487 29.700 -0.068 0.000 0.756 234 E HN 0.298 nan 8.360 nan 0.000 0.459 235 A N 0.236 123.012 122.820 -0.074 0.000 2.024 235 A HA -0.150 4.170 4.320 0.000 0.000 0.220 235 A C 2.070 179.636 177.584 -0.029 0.000 1.164 235 A CA 1.296 53.297 52.037 -0.060 0.000 0.643 235 A CB -0.590 18.358 19.000 -0.086 0.000 0.806 235 A HN 0.342 nan 8.150 nan 0.000 0.451 236 L N -0.716 120.486 121.223 -0.035 0.000 2.093 236 L HA -0.074 4.266 4.340 0.000 0.000 0.208 236 L C 2.276 179.137 176.870 -0.014 0.000 1.085 236 L CA 2.018 56.845 54.840 -0.022 0.000 0.755 236 L CB -0.415 41.624 42.059 -0.034 0.000 0.904 236 L HN 0.337 nan 8.230 nan 0.000 0.435 237 K N -1.419 118.970 120.400 -0.019 0.000 2.098 237 K HA 0.018 4.338 4.320 0.000 0.000 0.203 237 K C 1.924 178.527 176.600 0.004 0.000 1.051 237 K CA 1.309 57.590 56.287 -0.010 0.000 0.957 237 K CB -0.063 32.428 32.500 -0.015 0.000 0.738 237 K HN 0.361 nan 8.250 nan 0.000 0.447 238 S N -0.245 115.461 115.700 0.010 0.000 2.524 238 S HA 0.196 4.667 4.470 0.000 0.000 0.215 238 S C 0.541 175.176 174.600 0.059 0.000 0.986 238 S CA -0.059 58.161 58.200 0.033 0.000 0.911 238 S CB 0.378 63.604 63.200 0.043 0.000 0.805 238 S HN 0.098 nan 8.310 nan 0.000 0.501 239 K N -1.051 119.378 120.400 0.047 0.000 3.529 239 K HA -0.199 4.121 4.320 0.000 0.000 0.313 239 K C -0.673 176.009 176.600 0.136 0.000 1.316 239 K CA 1.629 57.956 56.287 0.067 0.000 0.988 239 K CB -1.936 30.601 32.500 0.061 0.000 1.252 239 K HN 0.741 nan 8.250 nan 0.000 0.438 240 Y N -1.161 119.121 120.300 -0.029 0.000 2.390 240 Y HA 0.526 5.076 4.550 0.000 0.000 0.324 240 Y C -1.518 174.360 175.900 -0.036 0.000 1.151 240 Y CA -0.943 57.137 58.100 -0.034 0.000 1.053 240 Y CB 1.762 40.208 38.460 -0.024 0.000 1.277 240 Y HN -0.231 nan 8.280 nan 0.000 0.432 241 V N 5.878 125.458 119.914 -0.556 0.000 2.668 241 V HA 0.419 4.539 4.120 0.000 0.000 0.304 241 V C -1.081 174.733 176.094 -0.465 0.000 1.071 241 V CA -0.812 61.277 62.300 -0.352 0.000 0.894 241 V CB 2.103 33.798 31.823 -0.214 0.000 1.008 241 V HN 0.767 nan 8.190 nan 0.000 0.425 242 E N 3.537 123.599 120.200 -0.230 0.000 2.199 242 E HA 0.605 4.955 4.350 0.000 0.000 0.269 242 E C -1.693 174.938 176.600 0.051 0.000 0.899 242 E CA -0.599 55.732 56.400 -0.115 0.000 0.772 242 E CB 2.843 32.522 29.700 -0.036 0.000 1.155 242 E HN 0.519 nan 8.360 nan 0.000 0.408 243 F N 1.882 121.766 119.950 -0.110 0.000 2.671 243 F HA 0.428 4.955 4.527 0.000 0.000 0.332 243 F C -0.370 175.404 175.800 -0.043 0.000 1.189 243 F CA -0.587 57.373 58.000 -0.067 0.000 0.988 243 F CB 0.515 39.472 39.000 -0.071 0.000 1.258 243 F HN 0.375 nan 8.300 nan 0.000 0.471 244 K N 4.402 124.469 120.400 -0.556 0.000 2.295 244 K HA 0.319 4.639 4.320 0.000 0.000 0.270 244 K C 0.061 176.179 176.600 -0.804 0.000 1.011 244 K CA -0.351 55.647 56.287 -0.481 0.000 0.953 244 K CB 0.093 32.411 32.500 -0.302 0.000 0.956 244 K HN 0.800 nan 8.250 nan 0.000 0.477 245 E N 1.320 121.294 120.200 -0.377 0.000 2.502 245 E HA 0.099 4.449 4.350 0.000 0.000 0.261 245 E C 0.090 176.542 176.600 -0.248 0.000 0.974 245 E CA 0.730 56.998 56.400 -0.220 0.000 0.936 245 E CB 0.167 29.828 29.700 -0.065 0.000 0.926 245 E HN 0.736 nan 8.360 nan 0.000 0.459 246 E N 0.520 120.673 120.200 -0.079 0.000 2.429 246 E HA 0.456 4.806 4.350 0.000 0.000 0.280 246 E C -0.562 176.103 176.600 0.108 0.000 1.068 246 E CA -1.151 55.251 56.400 0.003 0.000 0.837 246 E CB 0.538 30.215 29.700 -0.039 0.000 1.357 246 E HN 0.414 nan 8.360 nan 0.000 0.455 247 G N 0.617 109.461 108.800 0.073 0.000 2.544 247 G HA2 0.354 4.314 3.960 0.000 0.000 0.242 247 G HA3 0.354 4.314 3.960 0.000 0.000 0.242 247 G C 0.146 175.099 174.900 0.089 0.000 1.247 247 G CA -0.424 44.718 45.100 0.071 0.000 0.840 247 G HN 0.279 nan 8.290 nan 0.000 0.578 248 V N 0.000 119.956 119.914 0.070 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.334 62.300 0.057 0.000 1.235 248 V CB 0.000 31.847 31.823 0.040 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556