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 3g1f_1_A DATA FIRST_RESID 6 DATA SEQUENCE VDVMDVMNRL ILAMDLMNRD DALRVTGEVR EYIDTVKIGY PLVLSEGMDI DATA SEQUENCE IAEFRKRFGC RIIADFKVAD IPETNEKICR ATFKAGADAI IVHGFPGADS DATA SEQUENCE VRACLNVAEE MGREVFLLTE MSHPGAEMFI QGAADEIARM GVDLGVKNYV DATA SEQUENCE GPSTRPERLS RLREIIGQDS FLISPGVGAQ GGDPGETLRF ADAIIVGRSI DATA SEQUENCE YLADNPAAAA AGIIESIKDL 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.065 176.094 -0.048 0.000 1.182 6 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 6 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 7 D N 2.339 122.710 120.400 -0.048 0.000 2.144 7 D HA -0.086 4.553 4.640 -0.001 0.000 0.199 7 D C 0.944 177.179 176.300 -0.109 0.000 0.984 7 D CA 1.910 55.872 54.000 -0.064 0.000 0.834 7 D CB -0.195 40.576 40.800 -0.048 0.000 0.955 7 D HN 0.579 nan 8.370 nan 0.000 0.465 8 V N -1.535 118.283 119.914 -0.160 0.000 2.567 8 V HA 0.342 4.462 4.120 -0.001 0.000 0.289 8 V C 0.698 176.594 176.094 -0.330 0.000 1.049 8 V CA -1.252 60.874 62.300 -0.289 0.000 0.969 8 V CB 1.320 32.872 31.823 -0.453 0.000 0.995 8 V HN -0.083 nan 8.190 nan 0.000 0.471 9 M N 4.521 123.934 119.600 -0.312 0.000 2.250 9 M HA 0.168 4.648 4.480 -0.001 0.000 0.337 9 M C 0.289 176.405 176.300 -0.307 0.000 1.161 9 M CA 0.515 55.682 55.300 -0.222 0.000 1.088 9 M CB -0.181 32.341 32.600 -0.130 0.000 1.639 9 M HN 1.053 nan 8.290 nan 0.000 0.447 10 D N 1.891 122.216 120.400 -0.126 0.000 2.294 10 D HA 0.405 5.045 4.640 -0.001 0.000 0.250 10 D C -0.934 175.417 176.300 0.085 0.000 1.058 10 D CA -0.544 53.450 54.000 -0.011 0.000 0.950 10 D CB 1.699 42.522 40.800 0.038 0.000 1.158 10 D HN 0.270 nan 8.370 nan 0.000 0.453 11 V N 2.028 122.066 119.914 0.207 0.000 2.370 11 V HA 0.120 4.240 4.120 -0.001 0.000 0.283 11 V C 0.806 176.977 176.094 0.128 0.000 1.023 11 V CA -0.866 61.545 62.300 0.185 0.000 0.857 11 V CB 1.311 33.289 31.823 0.259 0.000 0.985 11 V HN 0.622 nan 8.190 nan 0.000 0.443 12 M N 5.350 125.007 119.600 0.094 0.000 2.286 12 M HA -0.014 4.466 4.480 -0.001 0.000 0.365 12 M C 0.932 177.282 176.300 0.083 0.000 1.443 12 M CA 0.742 56.089 55.300 0.078 0.000 0.951 12 M CB -0.270 32.369 32.600 0.065 0.000 1.961 12 M HN 0.889 nan 8.290 nan 0.000 0.468 13 N N 3.128 121.874 118.700 0.076 0.000 2.732 13 N HA -0.243 4.497 4.740 -0.001 0.000 0.250 13 N C -0.322 175.224 175.510 0.060 0.000 1.097 13 N CA 1.493 54.583 53.050 0.068 0.000 0.812 13 N CB -1.001 37.534 38.487 0.079 0.000 1.148 13 N HN 0.835 nan 8.380 nan 0.000 0.572 14 R N -2.580 117.966 120.500 0.077 0.000 3.758 14 R HA -0.212 4.128 4.340 -0.001 0.000 0.299 14 R C -0.391 175.938 176.300 0.049 0.000 1.182 14 R CA 1.061 57.203 56.100 0.070 0.000 0.809 14 R CB -1.805 28.522 30.300 0.044 0.000 1.249 14 R HN 0.316 nan 8.270 nan 0.000 0.497 15 L N 0.909 122.166 121.223 0.057 0.000 2.372 15 L HA 0.535 4.874 4.340 -0.001 0.000 0.274 15 L C -0.506 176.393 176.870 0.049 0.000 0.988 15 L CA -0.560 54.305 54.840 0.042 0.000 0.833 15 L CB 1.508 43.589 42.059 0.037 0.000 1.236 15 L HN 0.099 nan 8.230 nan 0.000 0.410 16 I N 5.524 126.114 120.570 0.034 0.000 2.339 16 I HA 0.295 4.465 4.170 -0.001 0.000 0.290 16 I C -0.586 175.547 176.117 0.026 0.000 0.994 16 I CA -0.817 60.501 61.300 0.029 0.000 1.191 16 I CB 1.764 39.767 38.000 0.006 0.000 1.343 16 I HN 0.505 nan 8.210 nan 0.000 0.458 17 L N 7.423 128.669 121.223 0.038 0.000 2.313 17 L HA 0.511 4.851 4.340 -0.001 0.000 0.282 17 L C 0.312 177.222 176.870 0.065 0.000 1.092 17 L CA 0.192 55.067 54.840 0.058 0.000 0.831 17 L CB 0.929 43.025 42.059 0.062 0.000 1.159 17 L HN 0.686 nan 8.230 nan 0.000 0.442 18 A N 6.354 129.230 122.820 0.094 0.000 2.506 18 A HA 0.435 4.755 4.320 -0.001 0.000 0.320 18 A C 0.008 177.693 177.584 0.169 0.000 1.424 18 A CA -0.527 51.569 52.037 0.098 0.000 1.044 18 A CB -0.297 18.763 19.000 0.100 0.000 1.140 18 A HN 0.752 nan 8.150 nan 0.000 0.538 19 M N 3.035 122.676 119.600 0.068 0.000 2.497 19 M HA 0.225 4.704 4.480 -0.001 0.000 0.336 19 M C -0.629 175.582 176.300 -0.149 0.000 1.378 19 M CA -0.725 54.565 55.300 -0.018 0.000 1.375 19 M CB -0.511 32.132 32.600 0.072 0.000 1.337 19 M HN 0.509 nan 8.290 nan 0.000 0.461 20 D N 3.906 124.103 120.400 -0.339 0.000 2.462 20 D HA 0.168 4.808 4.640 -0.001 0.000 0.221 20 D C 0.046 176.094 176.300 -0.420 0.000 1.173 20 D CA 0.106 53.944 54.000 -0.271 0.000 0.831 20 D CB 0.268 41.059 40.800 -0.016 0.000 1.001 20 D HN 0.476 nan 8.370 nan 0.000 0.499 21 L N 0.550 121.397 121.223 -0.627 0.000 2.461 21 L HA 0.164 4.503 4.340 -0.001 0.000 0.272 21 L C 1.581 178.355 176.870 -0.159 0.000 1.197 21 L CA 0.128 54.739 54.840 -0.381 0.000 0.836 21 L CB 0.802 42.681 42.059 -0.301 0.000 1.105 21 L HN -0.212 nan 8.230 nan 0.000 0.477 22 M N 2.089 121.640 119.600 -0.081 0.000 2.431 22 M HA 0.095 4.574 4.480 -0.001 0.000 0.237 22 M C -0.358 175.936 176.300 -0.011 0.000 1.130 22 M CA -0.004 55.273 55.300 -0.037 0.000 1.002 22 M CB -0.186 32.402 32.600 -0.021 0.000 1.524 22 M HN 0.635 nan 8.290 nan 0.000 0.482 23 N N -0.833 117.867 118.700 0.000 0.000 2.296 23 N HA 0.282 5.022 4.740 -0.001 0.000 0.294 23 N C 0.233 175.773 175.510 0.050 0.000 1.033 23 N CA -0.837 52.226 53.050 0.022 0.000 0.839 23 N CB 1.114 39.614 38.487 0.020 0.000 1.395 23 N HN -0.053 nan 8.380 nan 0.000 0.479 24 R N 1.409 121.948 120.500 0.066 0.000 2.119 24 R HA -0.224 4.116 4.340 -0.001 0.000 0.246 24 R C 0.246 176.616 176.300 0.116 0.000 1.146 24 R CA 2.229 58.396 56.100 0.113 0.000 0.962 24 R CB -0.211 30.147 30.300 0.096 0.000 0.863 24 R HN 0.711 nan 8.270 nan 0.000 0.442 25 D N 0.044 120.489 120.400 0.074 0.000 2.103 25 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 25 D C 1.439 177.775 176.300 0.059 0.000 0.978 25 D CA 1.324 55.361 54.000 0.062 0.000 0.829 25 D CB -0.360 40.466 40.800 0.042 0.000 0.981 25 D HN 0.290 nan 8.370 nan 0.000 0.464 26 D N 0.869 121.300 120.400 0.051 0.000 2.144 26 D HA -0.077 4.563 4.640 -0.001 0.000 0.199 26 D C 2.015 178.344 176.300 0.048 0.000 0.984 26 D CA 1.181 55.206 54.000 0.041 0.000 0.834 26 D CB -0.309 40.508 40.800 0.029 0.000 0.955 26 D HN 0.124 nan 8.370 nan 0.000 0.465 27 A N 0.462 123.331 122.820 0.082 0.000 1.877 27 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 27 A C 2.291 179.951 177.584 0.126 0.000 1.186 27 A CA 0.979 53.109 52.037 0.155 0.000 0.620 27 A CB -0.812 18.373 19.000 0.309 0.000 0.822 27 A HN 0.199 nan 8.150 nan 0.000 0.443 28 L N -1.301 119.988 121.223 0.111 0.000 1.994 28 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 28 L C 2.903 179.785 176.870 0.020 0.000 1.071 28 L CA 1.456 56.315 54.840 0.032 0.000 0.745 28 L CB -0.526 41.581 42.059 0.080 0.000 0.892 28 L HN 0.388 nan 8.230 nan 0.000 0.431 29 R N 0.319 120.838 120.500 0.031 0.000 2.082 29 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 29 R C 2.148 178.441 176.300 -0.012 0.000 1.136 29 R CA 1.977 58.089 56.100 0.020 0.000 0.935 29 R CB -0.692 29.625 30.300 0.028 0.000 0.842 29 R HN 0.200 nan 8.270 nan 0.000 0.430 30 V N 0.566 120.476 119.914 -0.007 0.000 2.332 30 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 30 V C 2.354 178.399 176.094 -0.082 0.000 1.055 30 V CA 2.327 64.623 62.300 -0.007 0.000 1.038 30 V CB -0.724 31.126 31.823 0.045 0.000 0.651 30 V HN 0.453 nan 8.190 nan 0.000 0.450 31 T N 0.128 114.565 114.554 -0.196 0.000 2.867 31 T HA -0.066 4.283 4.350 -0.001 0.000 0.268 31 T C 1.900 176.239 174.700 -0.603 0.000 1.057 31 T CA 1.316 63.147 62.100 -0.448 0.000 1.136 31 T CB -0.491 67.897 68.868 -0.800 0.000 0.874 31 T HN 0.619 nan 8.240 nan 0.000 0.466 32 G N 1.653 110.201 108.800 -0.419 0.000 2.402 32 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.216 32 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.216 32 G C 1.430 176.264 174.900 -0.110 0.000 1.162 32 G CA 0.461 45.450 45.100 -0.186 0.000 0.777 32 G HN 0.531 nan 8.290 nan 0.000 0.539 33 E N 0.155 120.313 120.200 -0.069 0.000 2.153 33 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 33 E C 2.455 179.067 176.600 0.020 0.000 0.988 33 E CA 1.415 57.809 56.400 -0.010 0.000 0.811 33 E CB -0.174 29.536 29.700 0.016 0.000 0.746 33 E HN 0.525 nan 8.360 nan 0.000 0.466 34 V N -0.703 119.208 119.914 -0.005 0.000 3.542 34 V HA 0.215 4.335 4.120 -0.001 0.000 0.296 34 V C 1.849 177.939 176.094 -0.006 0.000 1.364 34 V CA 0.038 62.399 62.300 0.103 0.000 1.118 34 V CB 0.250 32.135 31.823 0.103 0.000 0.972 34 V HN -0.041 nan 8.190 nan 0.000 0.430 35 R N 3.241 123.660 120.500 -0.134 0.000 2.096 35 R HA -0.189 4.150 4.340 -0.001 0.000 0.240 35 R C 2.210 178.414 176.300 -0.160 0.000 1.139 35 R CA 2.506 58.517 56.100 -0.150 0.000 0.952 35 R CB -0.758 29.476 30.300 -0.111 0.000 0.854 35 R HN 0.807 nan 8.270 nan 0.000 0.436 36 E N -0.764 119.252 120.200 -0.305 0.000 2.401 36 E HA -0.227 4.123 4.350 -0.001 0.000 0.199 36 E C 1.202 177.520 176.600 -0.471 0.000 1.023 36 E CA 1.280 57.429 56.400 -0.419 0.000 0.859 36 E CB -0.344 29.019 29.700 -0.562 0.000 0.780 36 E HN 0.620 nan 8.360 nan 0.000 0.523 37 Y N 1.220 121.513 120.300 -0.012 0.000 2.503 37 Y HA 0.197 4.746 4.550 -0.000 0.000 0.277 37 Y C 1.521 177.420 175.900 -0.001 0.000 1.102 37 Y CA -0.409 57.687 58.100 -0.007 0.000 1.261 37 Y CB 0.519 38.972 38.460 -0.011 0.000 1.096 37 Y HN 0.083 nan 8.280 nan 0.000 0.546 38 I N -1.146 119.488 120.570 0.107 0.000 2.828 38 I HA 0.350 4.520 4.170 -0.001 0.000 0.302 38 I C -0.824 175.321 176.117 0.045 0.000 1.101 38 I CA -0.905 60.441 61.300 0.077 0.000 1.031 38 I CB 2.318 40.361 38.000 0.071 0.000 1.231 38 I HN 0.133 nan 8.210 nan 0.000 0.427 39 D N 1.699 122.133 120.400 0.057 0.000 2.513 39 D HA 0.182 4.822 4.640 -0.001 0.000 0.222 39 D C -0.354 175.988 176.300 0.070 0.000 1.210 39 D CA -0.022 54.013 54.000 0.057 0.000 0.825 39 D CB 0.387 41.218 40.800 0.053 0.000 1.037 39 D HN 0.532 nan 8.370 nan 0.000 0.506 40 T N 0.174 114.770 114.554 0.069 0.000 2.848 40 T HA 0.543 4.893 4.350 -0.001 0.000 0.285 40 T C -0.778 173.957 174.700 0.057 0.000 0.995 40 T CA -0.557 61.584 62.100 0.069 0.000 0.970 40 T CB 2.450 71.366 68.868 0.079 0.000 0.976 40 T HN -0.131 nan 8.240 nan 0.000 0.441 41 V N 3.363 123.315 119.914 0.062 0.000 2.531 41 V HA 0.491 4.610 4.120 -0.001 0.000 0.301 41 V C -0.078 176.018 176.094 0.004 0.000 1.034 41 V CA -0.992 61.346 62.300 0.064 0.000 0.865 41 V CB 1.996 33.916 31.823 0.162 0.000 0.995 41 V HN 0.734 nan 8.190 nan 0.000 0.424 42 K N 5.257 125.643 120.400 -0.024 0.000 2.264 42 K HA 0.579 4.899 4.320 -0.001 0.000 0.277 42 K C -1.010 175.536 176.600 -0.090 0.000 1.067 42 K CA -0.354 55.880 56.287 -0.088 0.000 0.900 42 K CB 0.577 33.020 32.500 -0.096 0.000 1.124 42 K HN 0.623 nan 8.250 nan 0.000 0.469 43 I N 3.794 124.276 120.570 -0.147 0.000 2.339 43 I HA 0.313 4.482 4.170 -0.001 0.000 0.290 43 I C 0.678 176.727 176.117 -0.113 0.000 0.994 43 I CA -0.552 60.651 61.300 -0.161 0.000 1.191 43 I CB 1.797 39.651 38.000 -0.244 0.000 1.343 43 I HN 0.731 nan 8.210 nan 0.000 0.458 44 G N 3.754 112.533 108.800 -0.036 0.000 2.938 44 G HA2 0.285 4.244 3.960 -0.001 0.000 0.258 44 G HA3 0.285 4.244 3.960 -0.001 0.000 0.258 44 G C 0.225 175.186 174.900 0.101 0.000 1.356 44 G CA -0.275 44.849 45.100 0.039 0.000 1.052 44 G HN 0.587 nan 8.290 nan 0.000 0.550 45 Y N 0.441 120.787 120.300 0.076 0.000 2.224 45 Y HA -0.082 4.468 4.550 -0.001 0.000 0.289 45 Y C 0.135 175.996 175.900 -0.065 0.000 1.146 45 Y CA 1.158 59.206 58.100 -0.087 0.000 1.182 45 Y CB -0.580 37.787 38.460 -0.155 0.000 0.983 45 Y HN 0.324 nan 8.280 nan 0.000 0.524 46 P HA -0.239 nan 4.420 nan 0.000 0.216 46 P C 1.542 178.849 177.300 0.012 0.000 1.153 46 P CA 1.379 64.504 63.100 0.042 0.000 0.858 46 P CB -0.002 31.710 31.700 0.021 0.000 0.789 47 L N -1.119 120.101 121.223 -0.004 0.000 2.102 47 L HA -0.010 4.330 4.340 -0.001 0.000 0.202 47 L C 2.178 179.040 176.870 -0.013 0.000 1.076 47 L CA 1.596 56.416 54.840 -0.033 0.000 0.761 47 L CB -1.186 40.816 42.059 -0.094 0.000 0.921 47 L HN -0.222 nan 8.230 nan 0.000 0.444 48 V N 0.015 119.941 119.914 0.019 0.000 2.490 48 V HA -0.268 3.851 4.120 -0.001 0.000 0.250 48 V C 2.485 178.595 176.094 0.027 0.000 1.061 48 V CA 1.910 64.235 62.300 0.043 0.000 1.064 48 V CB -0.429 31.469 31.823 0.126 0.000 0.670 48 V HN 0.434 nan 8.190 nan 0.000 0.461 49 L N -0.982 120.255 121.223 0.023 0.000 2.341 49 L HA -0.023 4.316 4.340 -0.001 0.000 0.214 49 L C 2.371 179.226 176.870 -0.024 0.000 1.115 49 L CA 0.906 55.729 54.840 -0.028 0.000 0.820 49 L CB -0.334 41.679 42.059 -0.075 0.000 0.944 49 L HN 0.289 nan 8.230 nan 0.000 0.452 50 S N -0.680 115.013 115.700 -0.011 0.000 2.421 50 S HA -0.007 4.462 4.470 -0.001 0.000 0.224 50 S C 1.523 176.121 174.600 -0.003 0.000 1.035 50 S CA 0.685 58.879 58.200 -0.010 0.000 0.953 50 S CB 0.148 63.344 63.200 -0.007 0.000 0.810 50 S HN 0.362 nan 8.310 nan 0.000 0.497 51 E N 0.370 120.571 120.200 0.001 0.000 2.511 51 E HA 0.352 4.702 4.350 -0.001 0.000 0.209 51 E C 0.817 177.424 176.600 0.011 0.000 0.986 51 E CA 0.255 56.661 56.400 0.010 0.000 0.974 51 E CB 0.802 30.515 29.700 0.021 0.000 1.030 51 E HN 0.412 nan 8.360 nan 0.000 0.490 52 G N 1.725 110.529 108.800 0.006 0.000 2.675 52 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.686 52 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.686 52 G C 0.577 175.489 174.900 0.021 0.000 1.215 52 G CA -0.217 44.890 45.100 0.012 0.000 0.777 52 G HN -0.071 nan 8.290 nan 0.000 0.638 53 M N 0.403 120.024 119.600 0.034 0.000 2.358 53 M HA -0.039 4.440 4.480 -0.001 0.000 0.264 53 M C 1.851 178.174 176.300 0.039 0.000 1.064 53 M CA 1.592 56.925 55.300 0.055 0.000 1.093 53 M CB -0.856 31.786 32.600 0.070 0.000 1.401 53 M HN 0.635 nan 8.290 nan 0.000 0.440 54 D N 0.460 120.880 120.400 0.032 0.000 2.218 54 D HA -0.121 4.518 4.640 -0.001 0.000 0.204 54 D C 1.806 178.129 176.300 0.040 0.000 0.976 54 D CA 0.734 54.755 54.000 0.035 0.000 0.853 54 D CB -0.275 40.545 40.800 0.033 0.000 0.939 54 D HN 0.305 nan 8.370 nan 0.000 0.481 55 I N 0.881 121.465 120.570 0.025 0.000 2.530 55 I HA -0.223 3.946 4.170 -0.001 0.000 0.257 55 I C 1.994 178.090 176.117 -0.035 0.000 1.179 55 I CA 0.798 62.107 61.300 0.015 0.000 1.440 55 I CB -0.029 37.932 38.000 -0.066 0.000 1.087 55 I HN -0.043 nan 8.210 nan 0.000 0.440 56 I N -0.183 120.365 120.570 -0.036 0.000 2.286 56 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 56 I C 2.490 178.638 176.117 0.053 0.000 1.104 56 I CA 1.227 62.508 61.300 -0.033 0.000 1.397 56 I CB -0.444 37.545 38.000 -0.019 0.000 1.072 56 I HN 0.267 nan 8.210 nan 0.000 0.417 57 A N 0.182 123.038 122.820 0.059 0.000 1.929 57 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 57 A C 2.228 179.861 177.584 0.081 0.000 1.176 57 A CA 1.587 53.663 52.037 0.064 0.000 0.628 57 A CB -0.536 18.491 19.000 0.045 0.000 0.816 57 A HN 0.489 nan 8.150 nan 0.000 0.444 58 E N -0.981 119.281 120.200 0.104 0.000 2.038 58 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 58 E C 1.640 178.319 176.600 0.132 0.000 1.000 58 E CA 1.550 58.011 56.400 0.101 0.000 0.803 58 E CB -0.336 29.448 29.700 0.139 0.000 0.750 58 E HN 0.469 nan 8.360 nan 0.000 0.448 59 F N 1.073 121.024 119.950 0.003 0.000 2.095 59 F HA -0.088 4.439 4.527 -0.001 0.000 0.298 59 F C 2.692 178.536 175.800 0.074 0.000 1.104 59 F CA 1.639 59.706 58.000 0.112 0.000 1.232 59 F CB -0.698 38.462 39.000 0.266 0.000 0.987 59 F HN 0.019 nan 8.300 nan 0.000 0.475 60 R N 0.372 121.033 120.500 0.269 0.000 2.117 60 R HA -0.183 4.157 4.340 -0.001 0.000 0.243 60 R C 2.149 178.486 176.300 0.063 0.000 1.143 60 R CA 1.643 57.837 56.100 0.156 0.000 0.968 60 R CB -0.074 30.292 30.300 0.110 0.000 0.863 60 R HN 0.225 nan 8.270 nan 0.000 0.444 61 K N -0.609 119.793 120.400 0.002 0.000 2.044 61 K HA -0.079 4.241 4.320 -0.001 0.000 0.204 61 K C 2.204 178.716 176.600 -0.147 0.000 1.045 61 K CA 0.915 57.170 56.287 -0.053 0.000 0.951 61 K CB -0.145 32.325 32.500 -0.050 0.000 0.738 61 K HN 0.084 nan 8.250 nan 0.000 0.443 62 R N 0.112 120.418 120.500 -0.324 0.000 2.152 62 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 62 R C 1.227 177.154 176.300 -0.622 0.000 1.117 62 R CA 1.373 57.124 56.100 -0.580 0.000 0.981 62 R CB 0.091 29.809 30.300 -0.970 0.000 0.870 62 R HN 0.163 nan 8.270 nan 0.000 0.451 63 F N -1.752 118.171 119.950 -0.045 0.000 2.724 63 F HA 0.328 4.855 4.527 -0.000 0.000 0.306 63 F C 1.485 177.276 175.800 -0.016 0.000 1.100 63 F CA 0.098 58.069 58.000 -0.049 0.000 1.255 63 F CB 0.999 39.956 39.000 -0.073 0.000 1.072 63 F HN 0.170 nan 8.300 nan 0.000 0.589 64 G N 1.242 110.112 108.800 0.116 0.000 2.166 64 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.260 64 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.260 64 G C 0.398 175.361 174.900 0.104 0.000 0.986 64 G CA 0.267 45.417 45.100 0.083 0.000 0.683 64 G HN 0.542 nan 8.290 nan 0.000 0.527 65 C N -1.142 118.253 119.300 0.158 0.000 2.422 65 C HA 0.891 5.350 4.460 -0.001 0.000 0.364 65 C C 1.021 176.082 174.990 0.118 0.000 1.251 65 C CA -1.784 57.314 59.018 0.134 0.000 2.441 65 C CB 0.834 28.669 27.740 0.158 0.000 2.393 65 C HN 0.540 nan 8.230 nan 0.000 0.606 66 R N 0.647 121.201 120.500 0.090 0.000 2.531 66 R HA 0.689 5.029 4.340 -0.001 0.000 0.273 66 R C -0.646 175.698 176.300 0.074 0.000 1.070 66 R CA -0.143 56.002 56.100 0.074 0.000 1.112 66 R CB 0.573 30.910 30.300 0.063 0.000 1.049 66 R HN 0.725 nan 8.270 nan 0.000 0.508 67 I N 3.178 123.780 120.570 0.053 0.000 2.466 67 I HA 0.321 4.491 4.170 -0.001 0.000 0.289 67 I C -0.528 175.564 176.117 -0.042 0.000 1.026 67 I CA -0.505 60.803 61.300 0.014 0.000 1.078 67 I CB 1.833 39.843 38.000 0.017 0.000 1.249 67 I HN 0.387 nan 8.210 nan 0.000 0.429 68 I N 5.725 126.231 120.570 -0.107 0.000 2.330 68 I HA 0.404 4.574 4.170 -0.001 0.000 0.289 68 I C 0.439 176.378 176.117 -0.297 0.000 1.001 68 I CA -0.530 60.653 61.300 -0.195 0.000 1.193 68 I CB 1.649 39.475 38.000 -0.290 0.000 1.345 68 I HN 0.593 nan 8.210 nan 0.000 0.461 69 A N 4.710 127.270 122.820 -0.432 0.000 2.376 69 A HA 0.128 4.447 4.320 -0.001 0.000 0.298 69 A C 0.115 177.249 177.584 -0.750 0.000 1.271 69 A CA -0.275 51.257 52.037 -0.841 0.000 0.926 69 A CB -0.124 18.042 19.000 -1.390 0.000 1.141 69 A HN 0.678 nan 8.150 nan 0.000 0.539 70 D N 3.160 123.284 120.400 -0.460 0.000 2.608 70 D HA 0.160 4.800 4.640 -0.001 0.000 0.224 70 D C 0.169 176.423 176.300 -0.077 0.000 1.123 70 D CA 0.010 53.867 54.000 -0.239 0.000 1.030 70 D CB -0.609 40.102 40.800 -0.148 0.000 1.093 70 D HN 0.587 nan 8.370 nan 0.000 0.497 71 F N 1.030 120.748 119.950 -0.386 0.000 2.727 71 F HA 0.111 4.637 4.527 -0.001 0.000 0.302 71 F C 1.229 176.955 175.800 -0.124 0.000 1.097 71 F CA -0.673 57.011 58.000 -0.526 0.000 1.330 71 F CB 0.239 38.936 39.000 -0.504 0.000 1.084 71 F HN -0.006 nan 8.300 nan 0.000 0.578 72 K N 1.450 121.893 120.400 0.072 0.000 3.311 72 K HA -0.186 4.133 4.320 -0.001 0.000 0.270 72 K C -0.343 176.390 176.600 0.223 0.000 0.927 72 K CA -0.235 56.086 56.287 0.057 0.000 0.706 72 K CB -1.683 30.843 32.500 0.044 0.000 1.418 72 K HN 0.025 nan 8.250 nan 0.000 0.459 73 V N 0.378 120.405 119.914 0.188 0.000 2.583 73 V HA 0.025 4.144 4.120 -0.001 0.000 0.302 73 V C 1.160 177.381 176.094 0.213 0.000 1.033 73 V CA 1.307 63.722 62.300 0.191 0.000 1.194 73 V CB 0.859 32.765 31.823 0.139 0.000 0.879 73 V HN 0.557 nan 8.190 nan 0.000 0.482 74 A N 3.725 126.656 122.820 0.185 0.000 3.106 74 A HA 0.425 4.745 4.320 -0.001 0.000 0.227 74 A C -0.129 177.510 177.584 0.091 0.000 0.920 74 A CA -0.424 51.705 52.037 0.153 0.000 1.088 74 A CB 0.036 19.117 19.000 0.137 0.000 1.233 74 A HN 0.742 nan 8.150 nan 0.000 0.503 75 D N -0.011 120.439 120.400 0.082 0.000 2.666 75 D HA 0.529 5.168 4.640 -0.001 0.000 0.252 75 D C 0.428 176.758 176.300 0.049 0.000 1.143 75 D CA -0.336 53.696 54.000 0.054 0.000 1.096 75 D CB 1.443 42.270 40.800 0.046 0.000 1.260 75 D HN 0.447 nan 8.370 nan 0.000 0.633 76 I N -1.914 118.677 120.570 0.035 0.000 2.945 76 I HA 0.256 4.426 4.170 -0.001 0.000 0.292 76 I C -1.831 174.307 176.117 0.035 0.000 1.093 76 I CA -1.510 59.809 61.300 0.031 0.000 1.336 76 I CB 0.510 38.523 38.000 0.021 0.000 1.435 76 I HN 0.102 nan 8.210 nan 0.000 0.593 77 P HA -0.194 nan 4.420 nan 0.000 0.215 77 P C 1.116 178.436 177.300 0.035 0.000 1.163 77 P CA 1.730 64.852 63.100 0.036 0.000 0.894 77 P CB 0.107 31.824 31.700 0.029 0.000 0.791 78 E N -1.142 119.075 120.200 0.028 0.000 2.070 78 E HA -0.153 4.197 4.350 -0.001 0.000 0.197 78 E C 2.039 178.656 176.600 0.028 0.000 1.004 78 E CA 1.860 58.275 56.400 0.026 0.000 0.805 78 E CB -1.609 28.103 29.700 0.020 0.000 0.744 78 E HN 0.255 nan 8.360 nan 0.000 0.451 79 T N 0.835 115.405 114.554 0.027 0.000 2.857 79 T HA -0.057 4.293 4.350 -0.001 0.000 0.266 79 T C 1.473 176.196 174.700 0.038 0.000 1.048 79 T CA 1.069 63.186 62.100 0.028 0.000 1.139 79 T CB -0.274 68.608 68.868 0.023 0.000 0.874 79 T HN 0.066 nan 8.240 nan 0.000 0.455 80 N N 1.175 119.903 118.700 0.046 0.000 2.149 80 N HA -0.084 4.656 4.740 -0.001 0.000 0.188 80 N C 1.827 177.368 175.510 0.052 0.000 1.019 80 N CA 0.981 54.065 53.050 0.057 0.000 0.857 80 N CB -0.244 38.282 38.487 0.064 0.000 0.997 80 N HN 0.502 nan 8.380 nan 0.000 0.426 81 E N 0.539 120.769 120.200 0.050 0.000 2.110 81 E HA -0.072 4.278 4.350 -0.001 0.000 0.193 81 E C 1.556 178.186 176.600 0.049 0.000 0.988 81 E CA 1.058 57.491 56.400 0.056 0.000 0.804 81 E CB 0.181 29.912 29.700 0.051 0.000 0.745 81 E HN 0.337 nan 8.360 nan 0.000 0.458 82 K N -0.061 120.362 120.400 0.039 0.000 2.103 82 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 82 K C 2.120 178.736 176.600 0.027 0.000 1.052 82 K CA 0.849 57.156 56.287 0.033 0.000 0.945 82 K CB 0.003 32.519 32.500 0.026 0.000 0.722 82 K HN 0.195 nan 8.250 nan 0.000 0.443 83 I N 0.933 121.521 120.570 0.030 0.000 2.252 83 I HA -0.318 3.852 4.170 -0.001 0.000 0.245 83 I C 2.357 178.460 176.117 -0.023 0.000 1.102 83 I CA 0.943 62.266 61.300 0.040 0.000 1.385 83 I CB -0.296 37.751 38.000 0.078 0.000 1.064 83 I HN 0.224 nan 8.210 nan 0.000 0.414 84 C N 0.008 119.264 119.300 -0.074 0.000 2.446 84 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 84 C C 2.911 177.741 174.990 -0.267 0.000 1.275 84 C CA 0.552 59.397 59.018 -0.288 0.000 1.727 84 C CB -1.107 26.586 27.740 -0.078 0.000 2.010 84 C HN 0.432 nan 8.230 nan 0.000 0.486 85 R N 0.982 121.485 120.500 0.004 0.000 2.081 85 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 85 R C 2.221 178.552 176.300 0.052 0.000 1.131 85 R CA 1.678 57.838 56.100 0.100 0.000 0.960 85 R CB -0.333 30.022 30.300 0.093 0.000 0.856 85 R HN 0.521 nan 8.270 nan 0.000 0.436 86 A N -0.495 122.331 122.820 0.010 0.000 1.930 86 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 86 A C 2.083 179.674 177.584 0.012 0.000 1.175 86 A CA 1.824 53.877 52.037 0.026 0.000 0.627 86 A CB -0.598 18.424 19.000 0.036 0.000 0.815 86 A HN 0.386 nan 8.150 nan 0.000 0.443 87 T N -0.443 114.059 114.554 -0.087 0.000 2.821 87 T HA -0.053 4.297 4.350 -0.001 0.000 0.267 87 T C 1.432 176.039 174.700 -0.154 0.000 1.046 87 T CA 1.396 63.403 62.100 -0.156 0.000 1.139 87 T CB -0.363 68.285 68.868 -0.366 0.000 0.871 87 T HN 0.395 nan 8.240 nan 0.000 0.454 88 F N 1.541 121.502 119.950 0.019 0.000 2.234 88 F HA 0.209 4.736 4.527 -0.001 0.000 0.296 88 F C 2.249 178.057 175.800 0.013 0.000 1.089 88 F CA 0.131 58.133 58.000 0.004 0.000 1.343 88 F CB -0.555 38.448 39.000 0.006 0.000 1.040 88 F HN 0.075 nan 8.300 nan 0.000 0.498 89 K N 0.787 121.295 120.400 0.181 0.000 2.209 89 K HA -0.086 4.234 4.320 -0.001 0.000 0.204 89 K C 1.951 178.603 176.600 0.087 0.000 1.048 89 K CA 1.161 57.517 56.287 0.114 0.000 0.940 89 K CB -0.202 32.348 32.500 0.083 0.000 0.729 89 K HN 0.153 nan 8.250 nan 0.000 0.451 90 A N -0.003 122.864 122.820 0.079 0.000 2.206 90 A HA 0.177 4.497 4.320 -0.001 0.000 0.211 90 A C 1.488 179.110 177.584 0.063 0.000 1.158 90 A CA 0.929 53.003 52.037 0.062 0.000 0.761 90 A CB -0.452 18.584 19.000 0.059 0.000 0.801 90 A HN 0.612 nan 8.150 nan 0.000 0.473 91 G N -2.125 106.729 108.800 0.090 0.000 2.194 91 G HA2 0.106 4.065 3.960 -0.001 0.000 0.236 91 G HA3 0.106 4.065 3.960 -0.001 0.000 0.236 91 G C 0.535 175.493 174.900 0.096 0.000 0.987 91 G CA 0.218 45.370 45.100 0.087 0.000 0.635 91 G HN 1.616 nan 8.290 nan 0.000 0.520 92 A N 0.372 123.246 122.820 0.091 0.000 2.555 92 A HA 0.445 4.765 4.320 -0.001 0.000 0.233 92 A C 1.216 178.906 177.584 0.176 0.000 1.060 92 A CA 1.152 53.230 52.037 0.068 0.000 0.759 92 A CB 0.217 19.177 19.000 -0.067 0.000 0.995 92 A HN 0.295 nan 8.150 nan 0.000 0.506 93 D N 0.405 120.871 120.400 0.110 0.000 2.271 93 D HA 0.275 4.915 4.640 -0.001 0.000 0.206 93 D C 0.735 177.130 176.300 0.157 0.000 0.967 93 D CA 1.634 55.693 54.000 0.098 0.000 0.867 93 D CB 0.304 41.142 40.800 0.063 0.000 0.960 93 D HN 0.702 nan 8.370 nan 0.000 0.509 94 A N 0.235 123.177 122.820 0.204 0.000 2.593 94 A HA 0.713 5.033 4.320 -0.001 0.000 0.290 94 A C -1.524 176.153 177.584 0.155 0.000 1.126 94 A CA -0.572 51.636 52.037 0.287 0.000 0.695 94 A CB 2.127 21.340 19.000 0.355 0.000 1.290 94 A HN 0.078 nan 8.150 nan 0.000 0.414 95 I N 0.462 121.130 120.570 0.162 0.000 2.692 95 I HA 0.505 4.674 4.170 -0.001 0.000 0.293 95 I C -1.525 174.604 176.117 0.019 0.000 1.200 95 I CA -0.865 60.383 61.300 -0.088 0.000 1.036 95 I CB 1.503 39.370 38.000 -0.222 0.000 1.258 95 I HN 0.622 nan 8.210 nan 0.000 0.421 96 I N 7.322 127.843 120.570 -0.082 0.000 2.365 96 I HA 0.385 4.555 4.170 -0.001 0.000 0.291 96 I C -0.622 175.496 176.117 0.001 0.000 1.004 96 I CA -0.610 60.682 61.300 -0.014 0.000 1.311 96 I CB 1.568 39.506 38.000 -0.103 0.000 1.401 96 I HN 0.202 nan 8.210 nan 0.000 0.491 97 V N 5.728 125.667 119.914 0.043 0.000 2.680 97 V HA 0.343 4.463 4.120 -0.001 0.000 0.309 97 V C -0.005 176.148 176.094 0.099 0.000 1.052 97 V CA -0.763 61.583 62.300 0.077 0.000 0.908 97 V CB 2.013 33.893 31.823 0.095 0.000 1.001 97 V HN 0.572 nan 8.190 nan 0.000 0.431 98 H N 2.037 121.174 119.070 0.111 0.000 2.607 98 H HA 0.311 4.867 4.556 -0.001 0.000 0.367 98 H C 0.900 176.313 175.328 0.141 0.000 1.181 98 H CA 0.832 56.959 56.048 0.131 0.000 1.402 98 H CB 1.954 31.796 29.762 0.133 0.000 1.474 98 H HN 0.809 nan 8.280 nan 0.000 0.596 99 G N 1.608 110.620 108.800 0.353 0.000 2.743 99 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.206 99 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.206 99 G C 1.372 176.410 174.900 0.230 0.000 1.115 99 G CA -0.203 45.043 45.100 0.244 0.000 0.782 99 G HN 0.530 nan 8.290 nan 0.000 0.524 100 F N 2.495 122.505 119.950 0.099 0.000 2.184 100 F HA -0.037 4.490 4.527 -0.001 0.000 0.301 100 F C -0.117 175.689 175.800 0.011 0.000 1.076 100 F CA 1.236 59.257 58.000 0.035 0.000 1.295 100 F CB -0.451 38.535 39.000 -0.024 0.000 1.026 100 F HN 0.140 nan 8.300 nan 0.000 0.494 101 P HA 0.170 nan 4.420 nan 0.000 0.242 101 P C 0.009 177.317 177.300 0.014 0.000 1.197 101 P CA 1.179 64.326 63.100 0.079 0.000 0.765 101 P CB -0.171 31.588 31.700 0.098 0.000 0.936 102 G N -1.148 107.653 108.800 0.002 0.000 2.541 102 G HA2 0.050 4.010 3.960 -0.001 0.000 0.686 102 G HA3 0.050 4.010 3.960 -0.001 0.000 0.686 102 G C 0.732 175.644 174.900 0.021 0.000 1.286 102 G CA -0.476 44.616 45.100 -0.013 0.000 0.894 102 G HN 0.084 nan 8.290 nan 0.000 0.575 103 A N -0.362 122.465 122.820 0.013 0.000 1.969 103 A HA 0.090 4.410 4.320 -0.001 0.000 0.218 103 A C 2.128 179.728 177.584 0.028 0.000 1.169 103 A CA 2.589 54.641 52.037 0.025 0.000 0.635 103 A CB -0.552 18.458 19.000 0.018 0.000 0.810 103 A HN 1.352 nan 8.150 nan 0.000 0.445 104 D N -0.234 120.179 120.400 0.021 0.000 2.117 104 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 104 D C 1.828 178.149 176.300 0.034 0.000 0.982 104 D CA 1.610 55.624 54.000 0.024 0.000 0.828 104 D CB -0.948 39.862 40.800 0.017 0.000 0.967 104 D HN 0.284 nan 8.370 nan 0.000 0.464 105 S N -0.123 115.600 115.700 0.040 0.000 2.368 105 S HA -0.083 4.387 4.470 -0.001 0.000 0.225 105 S C 2.231 176.869 174.600 0.063 0.000 1.030 105 S CA 0.947 59.179 58.200 0.053 0.000 0.999 105 S CB -0.312 62.925 63.200 0.063 0.000 0.844 105 S HN 0.193 nan 8.310 nan 0.000 0.459 106 V N 2.057 122.009 119.914 0.064 0.000 2.427 106 V HA -0.107 4.013 4.120 -0.001 0.000 0.248 106 V C 2.481 178.608 176.094 0.054 0.000 1.051 106 V CA 1.717 64.056 62.300 0.067 0.000 1.048 106 V CB -0.613 31.250 31.823 0.066 0.000 0.666 106 V HN 0.298 nan 8.190 nan 0.000 0.456 107 R N 1.595 122.123 120.500 0.045 0.000 2.120 107 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 107 R C 2.052 178.379 176.300 0.044 0.000 1.123 107 R CA 1.890 58.013 56.100 0.038 0.000 0.975 107 R CB -0.958 29.360 30.300 0.030 0.000 0.866 107 R HN 0.418 nan 8.270 nan 0.000 0.446 108 A N -0.422 122.428 122.820 0.049 0.000 1.972 108 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 108 A C 2.453 180.080 177.584 0.071 0.000 1.169 108 A CA 1.540 53.609 52.037 0.054 0.000 0.635 108 A CB -0.919 18.112 19.000 0.051 0.000 0.810 108 A HN 0.539 nan 8.150 nan 0.000 0.446 109 C N -0.988 118.360 119.300 0.079 0.000 2.476 109 C HA 0.053 4.513 4.460 -0.001 0.000 0.278 109 C C 2.575 177.639 174.990 0.123 0.000 1.274 109 C CA 0.745 59.828 59.018 0.108 0.000 1.713 109 C CB -1.446 26.354 27.740 0.100 0.000 2.039 109 C HN 0.628 nan 8.230 nan 0.000 0.484 110 L N 1.552 122.822 121.223 0.079 0.000 2.079 110 L HA -0.181 4.159 4.340 -0.001 0.000 0.210 110 L C 2.340 179.237 176.870 0.045 0.000 1.081 110 L CA 1.345 56.216 54.840 0.051 0.000 0.752 110 L CB -0.718 41.356 42.059 0.024 0.000 0.896 110 L HN 0.470 nan 8.230 nan 0.000 0.433 111 N N -0.201 118.529 118.700 0.050 0.000 2.058 111 N HA -0.143 4.597 4.740 -0.001 0.000 0.191 111 N C 1.896 177.436 175.510 0.050 0.000 1.037 111 N CA 1.441 54.515 53.050 0.039 0.000 0.848 111 N CB -0.620 37.891 38.487 0.039 0.000 1.021 111 N HN 0.136 nan 8.380 nan 0.000 0.422 112 V N 1.822 121.792 119.914 0.095 0.000 2.332 112 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 112 V C 2.505 178.655 176.094 0.092 0.000 1.055 112 V CA 1.810 64.192 62.300 0.137 0.000 1.038 112 V CB -1.107 30.856 31.823 0.233 0.000 0.651 112 V HN 0.300 nan 8.190 nan 0.000 0.450 113 A N -0.661 122.214 122.820 0.092 0.000 1.933 113 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 113 A C 2.347 179.827 177.584 -0.173 0.000 1.175 113 A CA 1.805 53.751 52.037 -0.152 0.000 0.628 113 A CB -0.432 18.551 19.000 -0.029 0.000 0.814 113 A HN 0.511 nan 8.150 nan 0.000 0.444 114 E N -0.137 120.019 120.200 -0.073 0.000 2.072 114 E HA -0.199 4.151 4.350 -0.001 0.000 0.191 114 E C 2.009 178.569 176.600 -0.066 0.000 0.985 114 E CA 1.335 57.694 56.400 -0.067 0.000 0.801 114 E CB -0.210 29.470 29.700 -0.033 0.000 0.750 114 E HN 0.781 nan 8.360 nan 0.000 0.452 115 E N -0.207 119.967 120.200 -0.043 0.000 2.051 115 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 115 E C 1.987 178.554 176.600 -0.056 0.000 0.991 115 E CA 1.199 57.581 56.400 -0.031 0.000 0.799 115 E CB 0.018 29.719 29.700 0.002 0.000 0.748 115 E HN 0.248 nan 8.360 nan 0.000 0.449 116 M N -1.021 118.519 119.600 -0.100 0.000 2.502 116 M HA 0.164 4.644 4.480 -0.001 0.000 0.243 116 M C 0.889 177.073 176.300 -0.194 0.000 1.130 116 M CA 0.659 55.878 55.300 -0.135 0.000 1.055 116 M CB 1.075 33.590 32.600 -0.142 0.000 1.457 116 M HN 0.265 nan 8.290 nan 0.000 0.488 117 G N 2.229 110.902 108.800 -0.212 0.000 2.291 117 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.271 117 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.271 117 G C -0.272 174.470 174.900 -0.263 0.000 1.099 117 G CA -0.237 44.749 45.100 -0.190 0.000 0.919 117 G HN 0.302 nan 8.290 nan 0.000 0.496 118 R N -0.763 119.491 120.500 -0.411 0.000 3.076 118 R HA 0.778 5.118 4.340 -0.001 0.000 0.239 118 R C -0.149 175.972 176.300 -0.298 0.000 1.392 118 R CA -0.791 55.020 56.100 -0.482 0.000 1.044 118 R CB 0.741 30.321 30.300 -1.201 0.000 1.389 118 R HN 0.331 nan 8.270 nan 0.000 0.498 119 E N 0.347 120.470 120.200 -0.129 0.000 2.299 119 E HA 0.522 4.872 4.350 -0.001 0.000 0.265 119 E C -0.836 175.849 176.600 0.141 0.000 0.911 119 E CA -1.003 55.388 56.400 -0.015 0.000 0.789 119 E CB 2.630 32.325 29.700 -0.009 0.000 1.246 119 E HN 0.098 nan 8.360 nan 0.000 0.427 120 V N 1.869 121.810 119.914 0.046 0.000 2.604 120 V HA 0.438 4.558 4.120 -0.001 0.000 0.305 120 V C -1.024 175.057 176.094 -0.021 0.000 1.043 120 V CA -0.681 61.680 62.300 0.102 0.000 0.888 120 V CB 1.135 32.990 31.823 0.053 0.000 0.995 120 V HN 0.475 nan 8.190 nan 0.000 0.429 121 F N 4.187 124.111 119.950 -0.044 0.000 2.482 121 F HA 0.639 5.166 4.527 -0.001 0.000 0.331 121 F C -0.232 175.510 175.800 -0.097 0.000 1.115 121 F CA -0.689 57.261 58.000 -0.083 0.000 0.955 121 F CB 1.884 40.868 39.000 -0.025 0.000 1.136 121 F HN 0.316 nan 8.300 nan 0.000 0.452 122 L N 5.372 126.572 121.223 -0.038 0.000 2.282 122 L HA 0.562 4.901 4.340 -0.001 0.000 0.288 122 L C -1.169 175.777 176.870 0.127 0.000 1.033 122 L CA -0.670 54.182 54.840 0.020 0.000 0.807 122 L CB 0.959 42.988 42.059 -0.050 0.000 1.209 122 L HN 0.534 nan 8.230 nan 0.000 0.423 123 L N 5.174 126.462 121.223 0.109 0.000 2.278 123 L HA 0.410 4.750 4.340 -0.001 0.000 0.287 123 L C 1.039 178.021 176.870 0.187 0.000 1.072 123 L CA 0.858 55.759 54.840 0.102 0.000 0.819 123 L CB 0.928 42.943 42.059 -0.074 0.000 1.176 123 L HN 0.947 nan 8.230 nan 0.000 0.435 124 T N 0.923 115.599 114.554 0.205 0.000 2.990 124 T HA 0.187 4.537 4.350 -0.001 0.000 0.237 124 T C 0.516 175.331 174.700 0.191 0.000 1.009 124 T CA 0.088 62.314 62.100 0.211 0.000 1.195 124 T CB -0.157 68.825 68.868 0.190 0.000 0.885 124 T HN 0.554 nan 8.240 nan 0.000 0.424 125 E N 0.108 120.396 120.200 0.146 0.000 2.199 125 E HA 0.553 4.903 4.350 -0.001 0.000 0.269 125 E C -1.037 175.638 176.600 0.125 0.000 0.899 125 E CA -0.714 55.760 56.400 0.124 0.000 0.772 125 E CB 1.687 31.432 29.700 0.075 0.000 1.155 125 E HN 0.352 nan 8.360 nan 0.000 0.408 126 M N 1.687 121.376 119.600 0.148 0.000 2.368 126 M HA 0.159 4.639 4.480 -0.001 0.000 0.311 126 M C 1.163 177.561 176.300 0.164 0.000 1.168 126 M CA -0.269 55.150 55.300 0.199 0.000 1.044 126 M CB 1.555 34.380 32.600 0.374 0.000 1.506 126 M HN 0.669 nan 8.290 nan 0.000 0.475 127 S N -1.062 114.760 115.700 0.203 0.000 2.501 127 S HA 0.006 4.476 4.470 -0.001 0.000 0.220 127 S C 0.624 175.317 174.600 0.156 0.000 0.997 127 S CA -0.139 58.142 58.200 0.135 0.000 0.919 127 S CB -0.451 62.806 63.200 0.095 0.000 0.778 127 S HN 0.769 nan 8.310 nan 0.000 0.523 128 H N 1.184 120.264 119.070 0.017 0.000 2.603 128 H HA 0.420 4.976 4.556 -0.000 0.000 0.370 128 H C -2.306 173.023 175.328 0.002 0.000 1.225 128 H CA -1.851 54.203 56.048 0.011 0.000 1.410 128 H CB -0.626 29.146 29.762 0.016 0.000 1.495 128 H HN -0.064 nan 8.280 nan 0.000 0.602 129 P HA -0.093 nan 4.420 nan 0.000 0.214 129 P C 1.821 178.962 177.300 -0.265 0.000 1.163 129 P CA 2.306 65.330 63.100 -0.126 0.000 0.883 129 P CB -0.483 31.192 31.700 -0.041 0.000 0.788 130 G N 0.243 108.888 108.800 -0.258 0.000 2.562 130 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.223 130 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.223 130 G C 1.595 176.244 174.900 -0.418 0.000 1.102 130 G CA 1.017 45.969 45.100 -0.246 0.000 0.742 130 G HN 0.383 nan 8.290 nan 0.000 0.587 131 A N 0.527 122.854 122.820 -0.821 0.000 2.131 131 A HA -0.020 4.300 4.320 -0.001 0.000 0.220 131 A C 2.123 179.571 177.584 -0.227 0.000 1.158 131 A CA 1.801 53.555 52.037 -0.472 0.000 0.665 131 A CB -0.284 18.466 19.000 -0.417 0.000 0.795 131 A HN 0.539 nan 8.150 nan 0.000 0.460 132 E N -0.624 119.439 120.200 -0.229 0.000 2.152 132 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 132 E C 1.933 178.407 176.600 -0.210 0.000 0.983 132 E CA 1.029 57.329 56.400 -0.166 0.000 0.818 132 E CB -0.266 29.348 29.700 -0.143 0.000 0.758 132 E HN 0.685 nan 8.360 nan 0.000 0.467 133 M N -0.602 118.802 119.600 -0.327 0.000 2.108 133 M HA -0.164 4.316 4.480 -0.001 0.000 0.261 133 M C 1.081 176.875 176.300 -0.844 0.000 1.066 133 M CA 1.908 56.815 55.300 -0.654 0.000 1.107 133 M CB -0.027 32.054 32.600 -0.866 0.000 1.356 133 M HN 0.151 nan 8.290 nan 0.000 0.406 134 F N -2.835 117.092 119.950 -0.038 0.000 2.764 134 F HA 0.242 4.769 4.527 -0.000 0.000 0.342 134 F C 1.698 177.548 175.800 0.083 0.000 0.873 134 F CA -0.356 57.659 58.000 0.024 0.000 1.086 134 F CB 0.093 39.069 39.000 -0.040 0.000 0.937 134 F HN -0.140 nan 8.300 nan 0.000 0.623 135 I N 0.691 121.346 120.570 0.142 0.000 2.500 135 I HA -0.195 3.975 4.170 -0.001 0.000 0.252 135 I C 2.459 178.679 176.117 0.173 0.000 1.142 135 I CA 1.282 62.683 61.300 0.169 0.000 1.451 135 I CB -0.363 37.689 38.000 0.086 0.000 1.093 135 I HN 0.267 nan 8.210 nan 0.000 0.430 136 Q N 1.594 121.444 119.800 0.083 0.000 2.050 136 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 136 Q C 2.256 178.302 176.000 0.076 0.000 0.980 136 Q CA 2.043 57.877 55.803 0.052 0.000 0.840 136 Q CB -0.326 28.409 28.738 -0.005 0.000 0.898 136 Q HN 0.500 nan 8.270 nan 0.000 0.424 137 G N -0.250 108.608 108.800 0.096 0.000 2.462 137 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.220 137 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.220 137 G C 1.182 176.153 174.900 0.119 0.000 1.121 137 G CA 0.811 45.971 45.100 0.100 0.000 0.758 137 G HN 0.489 nan 8.290 nan 0.000 0.559 138 A N -0.103 122.826 122.820 0.181 0.000 2.343 138 A HA 0.717 5.037 4.320 -0.001 0.000 0.223 138 A C 2.451 180.114 177.584 0.132 0.000 1.214 138 A CA 1.212 53.337 52.037 0.147 0.000 0.900 138 A CB -0.108 19.001 19.000 0.181 0.000 0.942 138 A HN 0.529 nan 8.150 nan 0.000 0.507 139 A N 1.261 124.163 122.820 0.136 0.000 1.869 139 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 139 A C 1.679 179.306 177.584 0.071 0.000 1.203 139 A CA 2.170 54.275 52.037 0.113 0.000 0.638 139 A CB -0.679 18.373 19.000 0.086 0.000 0.831 139 A HN 0.421 nan 8.150 nan 0.000 0.450 140 D N -0.908 119.516 120.400 0.040 0.000 2.149 140 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 140 D C 1.865 178.177 176.300 0.021 0.000 0.990 140 D CA 1.523 55.531 54.000 0.014 0.000 0.839 140 D CB -0.377 40.423 40.800 0.000 0.000 0.948 140 D HN 0.766 nan 8.370 nan 0.000 0.460 141 E N 0.017 120.236 120.200 0.032 0.000 2.107 141 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 141 E C 2.240 178.867 176.600 0.045 0.000 0.982 141 E CA 0.249 56.665 56.400 0.027 0.000 0.809 141 E CB 0.041 29.749 29.700 0.014 0.000 0.756 141 E HN 0.231 nan 8.360 nan 0.000 0.459 142 I N 0.930 121.543 120.570 0.072 0.000 2.252 142 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 142 I C 2.560 178.756 176.117 0.130 0.000 1.102 142 I CA 0.930 62.295 61.300 0.107 0.000 1.385 142 I CB -0.323 37.772 38.000 0.158 0.000 1.064 142 I HN 0.158 nan 8.210 nan 0.000 0.414 143 A N 0.922 123.806 122.820 0.105 0.000 1.851 143 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 143 A C 2.470 180.091 177.584 0.060 0.000 1.195 143 A CA 1.914 53.997 52.037 0.076 0.000 0.622 143 A CB -0.756 18.218 19.000 -0.044 0.000 0.831 143 A HN 0.341 nan 8.150 nan 0.000 0.444 144 R N -0.756 119.760 120.500 0.026 0.000 2.105 144 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 144 R C 2.229 178.561 176.300 0.053 0.000 1.135 144 R CA 1.846 57.960 56.100 0.023 0.000 0.967 144 R CB -0.345 29.961 30.300 0.010 0.000 0.861 144 R HN 0.669 nan 8.270 nan 0.000 0.442 145 M N -0.282 119.358 119.600 0.066 0.000 2.132 145 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 145 M C 1.938 178.296 176.300 0.098 0.000 1.065 145 M CA 2.171 57.511 55.300 0.067 0.000 1.122 145 M CB -0.328 32.307 32.600 0.059 0.000 1.365 145 M HN 0.257 nan 8.290 nan 0.000 0.411 146 G N -0.154 108.742 108.800 0.160 0.000 2.418 146 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.217 146 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.217 146 G C 1.320 176.350 174.900 0.216 0.000 1.158 146 G CA 1.035 46.261 45.100 0.209 0.000 0.771 146 G HN 0.407 nan 8.290 nan 0.000 0.545 147 V N 1.667 121.715 119.914 0.223 0.000 2.233 147 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 147 V C 2.484 178.636 176.094 0.096 0.000 1.050 147 V CA 2.167 64.566 62.300 0.165 0.000 1.010 147 V CB -0.514 31.356 31.823 0.077 0.000 0.637 147 V HN 0.277 nan 8.190 nan 0.000 0.444 148 D N 0.026 120.467 120.400 0.069 0.000 2.265 148 D HA -0.104 4.535 4.640 -0.001 0.000 0.208 148 D C 1.852 178.178 176.300 0.043 0.000 0.977 148 D CA 1.072 55.100 54.000 0.046 0.000 0.871 148 D CB -0.105 40.716 40.800 0.034 0.000 0.925 148 D HN 0.387 nan 8.370 nan 0.000 0.485 149 L N -0.851 120.403 121.223 0.052 0.000 2.558 149 L HA 0.163 4.502 4.340 -0.001 0.000 0.225 149 L C 1.512 178.399 176.870 0.028 0.000 1.128 149 L CA 0.390 55.253 54.840 0.038 0.000 0.868 149 L CB 0.109 42.191 42.059 0.039 0.000 1.006 149 L HN 0.094 nan 8.230 nan 0.000 0.454 150 G N -0.064 108.759 108.800 0.038 0.000 2.141 150 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.231 150 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.231 150 G C 0.205 175.106 174.900 0.002 0.000 0.984 150 G CA -0.121 44.992 45.100 0.022 0.000 0.660 150 G HN 0.061 nan 8.290 nan 0.000 0.525 151 V N 1.155 121.071 119.914 0.003 0.000 2.572 151 V HA 0.333 4.453 4.120 -0.001 0.000 0.291 151 V C 1.271 177.306 176.094 -0.098 0.000 1.039 151 V CA 0.518 62.747 62.300 -0.118 0.000 1.055 151 V CB 1.538 33.230 31.823 -0.219 0.000 0.969 151 V HN 0.217 nan 8.190 nan 0.000 0.482 152 K N 2.688 122.974 120.400 -0.190 0.000 2.373 152 K HA 0.276 4.596 4.320 -0.001 0.000 0.200 152 K C -0.038 176.493 176.600 -0.116 0.000 1.054 152 K CA 0.103 56.357 56.287 -0.055 0.000 1.065 152 K CB 0.404 32.871 32.500 -0.055 0.000 0.886 152 K HN 0.584 nan 8.250 nan 0.000 0.546 153 N N 0.557 118.948 118.700 -0.514 0.000 2.314 153 N HA 0.283 5.023 4.740 -0.001 0.000 0.294 153 N C -1.048 174.063 175.510 -0.666 0.000 1.029 153 N CA -0.349 52.342 53.050 -0.599 0.000 0.845 153 N CB 1.424 39.047 38.487 -1.439 0.000 1.321 153 N HN -0.145 nan 8.380 nan 0.000 0.481 154 Y N -0.568 119.767 120.300 0.057 0.000 2.605 154 Y HA 0.579 5.129 4.550 -0.000 0.000 0.343 154 Y C -0.086 175.946 175.900 0.220 0.000 1.036 154 Y CA -0.992 57.195 58.100 0.145 0.000 1.065 154 Y CB 1.635 40.140 38.460 0.076 0.000 1.288 154 Y HN 0.072 nan 8.280 nan 0.000 0.481 155 V N 1.263 121.366 119.914 0.316 0.000 2.483 155 V HA 0.866 4.985 4.120 -0.001 0.000 0.297 155 V C -0.106 176.079 176.094 0.151 0.000 1.027 155 V CA -0.626 61.788 62.300 0.189 0.000 0.855 155 V CB 1.356 33.247 31.823 0.114 0.000 0.995 155 V HN 0.934 nan 8.190 nan 0.000 0.424 156 G N 4.488 113.351 108.800 0.105 0.000 2.574 156 G HA2 0.789 4.749 3.960 -0.001 0.000 0.299 156 G HA3 0.789 4.749 3.960 -0.001 0.000 0.299 156 G C -3.209 171.723 174.900 0.054 0.000 1.298 156 G CA -1.693 43.452 45.100 0.074 0.000 0.952 156 G HN 0.484 nan 8.290 nan 0.000 0.477 157 P HA 0.138 nan 4.420 nan 0.000 0.282 157 P C 0.823 178.142 177.300 0.033 0.000 1.262 157 P CA -0.173 62.952 63.100 0.041 0.000 0.773 157 P CB 1.791 33.515 31.700 0.041 0.000 0.879 158 S N 1.478 117.201 115.700 0.039 0.000 2.496 158 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 158 S C 1.433 176.054 174.600 0.036 0.000 0.996 158 S CA 1.092 59.319 58.200 0.046 0.000 0.927 158 S CB -1.452 61.773 63.200 0.040 0.000 0.774 158 S HN 0.531 nan 8.310 nan 0.000 0.524 159 T N -0.163 114.408 114.554 0.028 0.000 3.163 159 T HA 0.195 4.545 4.350 -0.001 0.000 0.260 159 T C 0.648 175.354 174.700 0.010 0.000 1.156 159 T CA 0.002 62.114 62.100 0.020 0.000 1.072 159 T CB -0.406 68.475 68.868 0.022 0.000 0.937 159 T HN 0.421 nan 8.240 nan 0.000 0.528 160 R N 0.633 121.137 120.500 0.007 0.000 2.818 160 R HA 0.253 4.593 4.340 -0.001 0.000 0.258 160 R C -2.639 173.645 176.300 -0.026 0.000 1.797 160 R CA -1.475 54.618 56.100 -0.011 0.000 1.532 160 R CB 1.363 31.649 30.300 -0.024 0.000 1.413 160 R HN 0.085 nan 8.270 nan 0.000 0.622 161 P HA -0.282 nan 4.420 nan 0.000 0.216 161 P C 1.319 178.520 177.300 -0.167 0.000 1.150 161 P CA 1.272 64.373 63.100 0.001 0.000 0.843 161 P CB 0.329 32.102 31.700 0.121 0.000 0.787 162 E N -0.107 120.028 120.200 -0.110 0.000 2.153 162 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 162 E C 1.739 178.230 176.600 -0.182 0.000 0.988 162 E CA 1.268 57.582 56.400 -0.144 0.000 0.811 162 E CB -0.683 28.972 29.700 -0.074 0.000 0.746 162 E HN 0.195 nan 8.360 nan 0.000 0.466 163 R N 0.233 120.649 120.500 -0.141 0.000 2.093 163 R HA 0.078 4.417 4.340 -0.001 0.000 0.224 163 R C 2.504 178.703 176.300 -0.169 0.000 1.101 163 R CA 0.556 56.583 56.100 -0.122 0.000 0.979 163 R CB -0.934 29.326 30.300 -0.067 0.000 0.877 163 R HN 0.232 nan 8.270 nan 0.000 0.441 164 L N 1.070 122.170 121.223 -0.205 0.000 2.141 164 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 164 L C 2.426 179.022 176.870 -0.456 0.000 1.094 164 L CA 1.620 56.328 54.840 -0.220 0.000 0.763 164 L CB -0.573 41.421 42.059 -0.109 0.000 0.908 164 L HN 0.101 nan 8.230 nan 0.000 0.437 165 S N -0.754 114.453 115.700 -0.822 0.000 2.345 165 S HA -0.243 4.227 4.470 -0.001 0.000 0.220 165 S C 2.294 176.648 174.600 -0.410 0.000 1.031 165 S CA 1.266 58.838 58.200 -1.047 0.000 0.996 165 S CB -0.332 62.242 63.200 -1.042 0.000 0.882 165 S HN 0.467 nan 8.310 nan 0.000 0.445 166 R N 1.069 121.399 120.500 -0.283 0.000 2.103 166 R HA 0.042 4.381 4.340 -0.001 0.000 0.242 166 R C 2.188 178.406 176.300 -0.137 0.000 1.142 166 R CA 1.874 57.878 56.100 -0.161 0.000 0.960 166 R CB -1.141 29.088 30.300 -0.118 0.000 0.858 166 R HN 0.552 nan 8.270 nan 0.000 0.439 167 L N -0.093 121.044 121.223 -0.145 0.000 2.093 167 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 167 L C 2.575 179.361 176.870 -0.140 0.000 1.085 167 L CA 1.533 56.298 54.840 -0.126 0.000 0.755 167 L CB -0.470 41.532 42.059 -0.095 0.000 0.904 167 L HN 0.146 nan 8.230 nan 0.000 0.435 168 R N 0.842 121.270 120.500 -0.120 0.000 2.096 168 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 168 R C 1.973 178.240 176.300 -0.055 0.000 1.127 168 R CA 1.586 57.651 56.100 -0.058 0.000 0.968 168 R CB -0.375 29.956 30.300 0.051 0.000 0.861 168 R HN 0.395 nan 8.270 nan 0.000 0.440 169 E N -0.178 119.985 120.200 -0.063 0.000 2.077 169 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 169 E C 2.040 178.604 176.600 -0.059 0.000 0.989 169 E CA 1.600 57.974 56.400 -0.044 0.000 0.800 169 E CB -0.192 29.482 29.700 -0.045 0.000 0.746 169 E HN 0.375 nan 8.360 nan 0.000 0.452 170 I N 1.494 122.012 120.570 -0.086 0.000 2.142 170 I HA -0.249 3.921 4.170 -0.001 0.000 0.240 170 I C 2.616 178.658 176.117 -0.125 0.000 1.078 170 I CA 1.131 62.374 61.300 -0.094 0.000 1.343 170 I CB -0.363 37.576 38.000 -0.103 0.000 1.046 170 I HN 0.177 nan 8.210 nan 0.000 0.405 171 I N -0.908 119.538 120.570 -0.206 0.000 3.001 171 I HA 0.251 4.421 4.170 -0.001 0.000 0.268 171 I C 1.117 177.166 176.117 -0.112 0.000 1.267 171 I CA 0.492 61.632 61.300 -0.266 0.000 1.472 171 I CB -1.047 36.600 38.000 -0.588 0.000 1.089 171 I HN 0.293 nan 8.210 nan 0.000 0.468 172 G N 1.707 110.467 108.800 -0.065 0.000 2.795 172 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.664 172 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.664 172 G C 0.033 174.940 174.900 0.013 0.000 1.381 172 G CA 0.054 45.145 45.100 -0.015 0.000 0.853 172 G HN 0.312 nan 8.290 nan 0.000 0.545 173 Q N 0.178 119.995 119.800 0.029 0.000 2.389 173 Q HA 0.043 4.382 4.340 -0.001 0.000 0.204 173 Q C 1.940 177.977 176.000 0.061 0.000 0.944 173 Q CA 1.894 57.725 55.803 0.046 0.000 0.908 173 Q CB -0.077 28.685 28.738 0.040 0.000 1.002 173 Q HN 0.860 nan 8.270 nan 0.000 0.493 174 D N -0.168 120.266 120.400 0.057 0.000 2.349 174 D HA -0.032 4.607 4.640 -0.001 0.000 0.215 174 D C 0.277 176.638 176.300 0.101 0.000 1.016 174 D CA 0.074 54.115 54.000 0.068 0.000 0.870 174 D CB -0.030 40.798 40.800 0.048 0.000 0.917 174 D HN -0.003 nan 8.370 nan 0.000 0.524 175 S N -0.569 115.206 115.700 0.125 0.000 2.617 175 S HA 0.477 4.947 4.470 -0.001 0.000 0.283 175 S C -0.407 174.362 174.600 0.282 0.000 1.189 175 S CA -1.028 57.293 58.200 0.202 0.000 1.036 175 S CB 1.077 64.440 63.200 0.272 0.000 1.014 175 S HN 0.022 nan 8.310 nan 0.000 0.522 176 F N 1.929 121.941 119.950 0.103 0.000 2.445 176 F HA 0.541 5.068 4.527 -0.000 0.000 0.359 176 F C -0.460 175.458 175.800 0.195 0.000 1.101 176 F CA -1.264 56.797 58.000 0.101 0.000 1.177 176 F CB 0.744 39.752 39.000 0.014 0.000 1.110 176 F HN 0.542 nan 8.300 nan 0.000 0.522 177 L N 8.820 129.974 121.223 -0.115 0.000 2.325 177 L HA 0.595 4.934 4.340 -0.001 0.000 0.281 177 L C -0.859 175.875 176.870 -0.227 0.000 1.004 177 L CA -0.712 54.103 54.840 -0.043 0.000 0.823 177 L CB 1.088 43.157 42.059 0.017 0.000 1.236 177 L HN 0.521 nan 8.230 nan 0.000 0.415 178 I N 1.167 121.702 120.570 -0.057 0.000 2.603 178 I HA 0.795 4.965 4.170 -0.001 0.000 0.300 178 I C -0.657 175.455 176.117 -0.008 0.000 1.017 178 I CA -0.513 60.733 61.300 -0.089 0.000 1.098 178 I CB 2.152 40.121 38.000 -0.052 0.000 1.279 178 I HN 0.621 nan 8.210 nan 0.000 0.437 179 S N 6.231 121.920 115.700 -0.017 0.000 2.594 179 S HA 0.714 5.183 4.470 -0.001 0.000 0.296 179 S C -2.844 171.759 174.600 0.005 0.000 1.124 179 S CA -1.197 57.010 58.200 0.011 0.000 1.011 179 S CB 1.983 65.201 63.200 0.030 0.000 1.016 179 S HN 0.677 nan 8.310 nan 0.000 0.485 180 P HA 0.607 nan 4.420 nan 0.000 0.287 180 P C 0.435 177.746 177.300 0.018 0.000 1.292 180 P CA -0.039 63.065 63.100 0.008 0.000 0.879 180 P CB 1.450 33.153 31.700 0.005 0.000 1.214 181 G N -1.052 107.756 108.800 0.014 0.000 2.179 181 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.220 181 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.220 181 G C -0.144 174.761 174.900 0.007 0.000 0.990 181 G CA 0.052 45.162 45.100 0.017 0.000 0.646 181 G HN 0.701 nan 8.290 nan 0.000 0.517 182 V N 0.201 120.115 119.914 0.000 0.000 2.461 182 V HA 0.805 4.925 4.120 -0.001 0.000 0.275 182 V C 0.985 177.067 176.094 -0.021 0.000 1.047 182 V CA 1.707 64.004 62.300 -0.006 0.000 0.955 182 V CB 0.974 32.794 31.823 -0.005 0.000 0.988 182 V HN 2.349 nan 8.190 nan 0.000 0.471 183 G N 5.086 113.872 108.800 -0.024 0.000 2.785 183 G HA2 0.006 3.966 3.960 -0.001 0.000 0.218 183 G HA3 0.006 3.966 3.960 -0.001 0.000 0.218 183 G C 1.047 175.925 174.900 -0.037 0.000 1.251 183 G CA 0.428 45.505 45.100 -0.038 0.000 1.129 183 G HN 1.974 nan 8.290 nan 0.000 0.573 184 A N -0.206 122.583 122.820 -0.052 0.000 2.023 184 A HA -0.159 4.160 4.320 -0.001 0.000 0.223 184 A C 2.157 179.728 177.584 -0.022 0.000 1.180 184 A CA 2.855 54.864 52.037 -0.046 0.000 0.659 184 A CB -0.551 18.410 19.000 -0.065 0.000 0.817 184 A HN 0.752 nan 8.150 nan 0.000 0.466 185 Q N -2.735 117.057 119.800 -0.013 0.000 2.392 185 Q HA 0.305 4.645 4.340 -0.001 0.000 0.203 185 Q C 1.257 177.259 176.000 0.003 0.000 0.917 185 Q CA 0.425 56.230 55.803 0.003 0.000 0.939 185 Q CB 0.354 29.102 28.738 0.016 0.000 1.063 185 Q HN 0.936 nan 8.270 nan 0.000 0.516 186 G N 0.184 108.982 108.800 -0.004 0.000 2.218 186 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 186 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 186 G C 0.394 175.295 174.900 0.001 0.000 0.994 186 G CA -0.433 44.666 45.100 -0.002 0.000 0.637 186 G HN 0.496 nan 8.290 nan 0.000 0.505 187 G N 0.087 108.890 108.800 0.005 0.000 2.483 187 G HA2 0.453 4.413 3.960 -0.001 0.000 0.248 187 G HA3 0.453 4.413 3.960 -0.001 0.000 0.248 187 G C -0.449 174.454 174.900 0.004 0.000 1.248 187 G CA 0.667 45.773 45.100 0.011 0.000 0.838 187 G HN 0.418 nan 8.290 nan 0.000 0.566 188 D N 1.416 121.821 120.400 0.009 0.000 2.198 188 D HA 0.375 5.015 4.640 -0.001 0.000 0.245 188 D C -1.347 174.952 176.300 -0.001 0.000 1.079 188 D CA -1.913 52.087 54.000 0.000 0.000 0.854 188 D CB 2.001 42.803 40.800 0.002 0.000 1.148 188 D HN 0.006 nan 8.370 nan 0.000 0.456 189 P HA -0.057 nan 4.420 nan 0.000 0.216 189 P C 1.222 178.511 177.300 -0.019 0.000 1.153 189 P CA 1.303 64.394 63.100 -0.015 0.000 0.858 189 P CB 0.171 31.858 31.700 -0.022 0.000 0.789 190 G N -0.094 108.692 108.800 -0.023 0.000 2.414 190 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.215 190 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.215 190 G C 1.513 176.383 174.900 -0.050 0.000 1.188 190 G CA 0.601 45.679 45.100 -0.037 0.000 0.783 190 G HN 0.176 nan 8.290 nan 0.000 0.537 191 E N 0.481 120.665 120.200 -0.026 0.000 2.023 191 E HA -0.132 4.218 4.350 -0.001 0.000 0.196 191 E C 2.793 179.392 176.600 -0.002 0.000 1.003 191 E CA 1.590 57.982 56.400 -0.013 0.000 0.809 191 E CB -1.111 28.614 29.700 0.042 0.000 0.755 191 E HN 0.305 nan 8.360 nan 0.000 0.449 192 T N 2.331 116.913 114.554 0.047 0.000 2.620 192 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 192 T C 1.988 176.708 174.700 0.033 0.000 1.044 192 T CA 1.292 63.446 62.100 0.089 0.000 1.161 192 T CB -0.399 68.500 68.868 0.052 0.000 0.862 192 T HN 0.125 nan 8.240 nan 0.000 0.438 193 L N 0.423 121.623 121.223 -0.039 0.000 2.642 193 L HA -0.010 4.330 4.340 -0.001 0.000 0.236 193 L C 2.599 179.358 176.870 -0.185 0.000 1.169 193 L CA 0.660 55.455 54.840 -0.076 0.000 0.851 193 L CB -0.412 41.611 42.059 -0.059 0.000 0.968 193 L HN 0.186 nan 8.230 nan 0.000 0.453 194 R N -0.610 119.668 120.500 -0.371 0.000 2.115 194 R HA -0.105 4.235 4.340 -0.001 0.000 0.230 194 R C 1.491 177.300 176.300 -0.819 0.000 1.111 194 R CA 1.502 57.175 56.100 -0.712 0.000 0.976 194 R CB -0.007 29.594 30.300 -1.164 0.000 0.870 194 R HN 0.326 nan 8.270 nan 0.000 0.445 195 F N -1.307 118.633 119.950 -0.016 0.000 2.667 195 F HA 0.386 4.913 4.527 -0.001 0.000 0.288 195 F C 0.881 176.662 175.800 -0.032 0.000 1.086 195 F CA -0.605 57.383 58.000 -0.021 0.000 1.297 195 F CB 0.067 39.054 39.000 -0.021 0.000 1.059 195 F HN -0.152 nan 8.300 nan 0.000 0.624 196 A N 0.642 123.533 122.820 0.117 0.000 2.302 196 A HA 0.306 4.626 4.320 -0.001 0.000 0.285 196 A C 0.193 177.745 177.584 -0.053 0.000 1.105 196 A CA -0.251 51.795 52.037 0.015 0.000 0.816 196 A CB 0.155 19.160 19.000 0.008 0.000 1.067 196 A HN 0.284 nan 8.150 nan 0.000 0.489 197 D N 0.233 120.539 120.400 -0.157 0.000 2.213 197 D HA 0.363 5.002 4.640 -0.001 0.000 0.205 197 D C 0.569 176.800 176.300 -0.114 0.000 0.961 197 D CA 1.828 55.742 54.000 -0.143 0.000 0.853 197 D CB 0.209 40.825 40.800 -0.308 0.000 0.967 197 D HN 0.756 nan 8.370 nan 0.000 0.496 198 A N 0.104 122.815 122.820 -0.182 0.000 2.594 198 A HA 0.632 4.952 4.320 -0.001 0.000 0.295 198 A C -1.223 176.325 177.584 -0.060 0.000 1.071 198 A CA -0.899 51.093 52.037 -0.074 0.000 0.685 198 A CB 0.950 19.938 19.000 -0.021 0.000 1.285 198 A HN 0.154 nan 8.150 nan 0.000 0.405 199 I N -1.021 119.537 120.570 -0.021 0.000 2.648 199 I HA 0.773 4.943 4.170 -0.001 0.000 0.304 199 I C -0.905 175.206 176.117 -0.011 0.000 1.009 199 I CA -0.963 60.328 61.300 -0.016 0.000 1.114 199 I CB 1.656 39.652 38.000 -0.008 0.000 1.293 199 I HN 0.468 nan 8.210 nan 0.000 0.449 200 I N 4.851 125.414 120.570 -0.013 0.000 2.354 200 I HA 0.479 4.648 4.170 -0.001 0.000 0.292 200 I C -0.697 175.418 176.117 -0.003 0.000 0.989 200 I CA -0.823 60.471 61.300 -0.011 0.000 1.188 200 I CB 1.899 39.884 38.000 -0.024 0.000 1.342 200 I HN 0.332 nan 8.210 nan 0.000 0.457 201 V N 5.339 125.256 119.914 0.005 0.000 2.577 201 V HA 0.586 4.705 4.120 -0.001 0.000 0.303 201 V C 0.449 176.551 176.094 0.013 0.000 1.042 201 V CA -0.348 61.949 62.300 -0.006 0.000 0.872 201 V CB 1.320 33.133 31.823 -0.017 0.000 0.998 201 V HN 0.956 nan 8.190 nan 0.000 0.423 202 G N 3.029 111.817 108.800 -0.019 0.000 2.529 202 G HA2 0.129 4.089 3.960 -0.001 0.000 0.220 202 G HA3 0.129 4.089 3.960 -0.001 0.000 0.220 202 G C 1.072 175.682 174.900 -0.484 0.000 1.976 202 G CA -0.144 44.956 45.100 -0.001 0.000 0.789 202 G HN 0.544 nan 8.290 nan 0.000 0.695 203 R N 0.566 120.650 120.500 -0.694 0.000 2.119 203 R HA -0.083 4.257 4.340 -0.001 0.000 0.246 203 R C 2.807 178.809 176.300 -0.497 0.000 1.146 203 R CA 1.656 57.216 56.100 -0.901 0.000 0.962 203 R CB -0.498 29.536 30.300 -0.443 0.000 0.863 203 R HN 0.295 nan 8.270 nan 0.000 0.442 204 S N 0.134 115.668 115.700 -0.276 0.000 2.462 204 S HA -0.113 4.357 4.470 -0.001 0.000 0.243 204 S C 1.682 176.194 174.600 -0.146 0.000 1.003 204 S CA 1.038 59.138 58.200 -0.166 0.000 0.970 204 S CB -0.096 63.039 63.200 -0.108 0.000 0.762 204 S HN 0.271 nan 8.310 nan 0.000 0.510 205 I N -0.768 119.698 120.570 -0.173 0.000 3.366 205 I HA 0.025 4.195 4.170 -0.001 0.000 0.267 205 I C 1.924 178.026 176.117 -0.024 0.000 1.149 205 I CA 0.309 61.563 61.300 -0.075 0.000 1.436 205 I CB -0.278 37.713 38.000 -0.015 0.000 1.379 205 I HN 0.343 nan 8.210 nan 0.000 0.460 206 Y N 0.986 121.286 120.300 0.000 0.000 2.571 206 Y HA 0.190 4.740 4.550 -0.000 0.000 0.294 206 Y C 1.554 177.459 175.900 0.008 0.000 1.141 206 Y CA 0.701 58.805 58.100 0.007 0.000 1.308 206 Y CB -0.778 37.691 38.460 0.016 0.000 1.002 206 Y HN 0.050 nan 8.280 nan 0.000 0.551 207 L N 0.676 121.852 121.223 -0.077 0.000 2.728 207 L HA 0.513 4.852 4.340 -0.001 0.000 0.238 207 L C 1.020 177.879 176.870 -0.019 0.000 1.143 207 L CA -0.284 54.557 54.840 0.002 0.000 0.937 207 L CB -0.170 41.841 42.059 -0.081 0.000 1.225 207 L HN 0.271 nan 8.230 nan 0.000 0.507 208 A N -0.323 122.481 122.820 -0.027 0.000 2.304 208 A HA 0.149 4.469 4.320 -0.001 0.000 0.271 208 A C 0.713 178.299 177.584 0.003 0.000 1.091 208 A CA -0.377 51.647 52.037 -0.023 0.000 0.812 208 A CB 0.442 19.422 19.000 -0.034 0.000 1.056 208 A HN 0.131 nan 8.150 nan 0.000 0.489 209 D N 0.070 120.469 120.400 -0.001 0.000 2.117 209 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 209 D C 0.171 176.478 176.300 0.011 0.000 0.987 209 D CA 1.656 55.660 54.000 0.007 0.000 0.829 209 D CB 0.084 40.886 40.800 0.002 0.000 0.961 209 D HN 0.532 nan 8.370 nan 0.000 0.460 210 N N -0.252 118.451 118.700 0.005 0.000 2.623 210 N HA 0.166 4.905 4.740 -0.001 0.000 0.256 210 N C -2.258 173.254 175.510 0.003 0.000 1.045 210 N CA -1.871 51.183 53.050 0.008 0.000 0.863 210 N CB 1.977 40.466 38.487 0.003 0.000 1.182 210 N HN -0.298 nan 8.380 nan 0.000 0.523 211 P HA -0.115 nan 4.420 nan 0.000 0.214 211 P C 1.021 178.327 177.300 0.011 0.000 1.163 211 P CA 1.800 64.912 63.100 0.019 0.000 0.889 211 P CB 0.243 31.970 31.700 0.044 0.000 0.790 212 A N 0.003 122.850 122.820 0.045 0.000 1.873 212 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 212 A C 2.354 179.896 177.584 -0.070 0.000 1.193 212 A CA 2.701 54.786 52.037 0.081 0.000 0.629 212 A CB -1.749 17.358 19.000 0.179 0.000 0.826 212 A HN 0.210 nan 8.150 nan 0.000 0.447 213 A N -0.482 122.310 122.820 -0.046 0.000 1.933 213 A HA 0.157 4.477 4.320 -0.001 0.000 0.218 213 A C 2.500 180.016 177.584 -0.114 0.000 1.175 213 A CA 2.157 54.142 52.037 -0.085 0.000 0.628 213 A CB -1.002 17.973 19.000 -0.042 0.000 0.814 213 A HN 1.150 nan 8.150 nan 0.000 0.444 214 A N -0.083 122.687 122.820 -0.084 0.000 1.877 214 A HA 0.124 4.443 4.320 -0.001 0.000 0.216 214 A C 2.515 180.028 177.584 -0.118 0.000 1.186 214 A CA 2.239 54.226 52.037 -0.083 0.000 0.620 214 A CB -1.022 17.944 19.000 -0.058 0.000 0.822 214 A HN 1.051 nan 8.150 nan 0.000 0.443 215 A N -0.364 122.367 122.820 -0.148 0.000 1.898 215 A HA 0.243 4.563 4.320 -0.001 0.000 0.216 215 A C 2.493 179.866 177.584 -0.352 0.000 1.181 215 A CA 1.888 53.808 52.037 -0.194 0.000 0.620 215 A CB -0.987 17.936 19.000 -0.129 0.000 0.819 215 A HN 1.066 nan 8.150 nan 0.000 0.442 216 A N -0.487 121.996 122.820 -0.561 0.000 1.972 216 A HA 0.129 4.449 4.320 -0.001 0.000 0.219 216 A C 2.304 179.726 177.584 -0.271 0.000 1.169 216 A CA 1.813 53.492 52.037 -0.596 0.000 0.635 216 A CB -1.179 17.476 19.000 -0.575 0.000 0.810 216 A HN 0.713 nan 8.150 nan 0.000 0.446 217 G N -0.482 108.202 108.800 -0.193 0.000 2.448 217 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.218 217 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.218 217 G C 1.441 176.284 174.900 -0.095 0.000 1.135 217 G CA 0.955 45.985 45.100 -0.117 0.000 0.784 217 G HN 0.480 nan 8.290 nan 0.000 0.543 218 I N 0.265 120.772 120.570 -0.104 0.000 2.339 218 I HA 0.031 4.200 4.170 -0.001 0.000 0.245 218 I C 2.513 178.591 176.117 -0.064 0.000 1.096 218 I CA 0.448 61.705 61.300 -0.072 0.000 1.408 218 I CB -0.088 37.873 38.000 -0.064 0.000 1.092 218 I HN 0.067 nan 8.210 nan 0.000 0.423 219 I N 0.515 121.035 120.570 -0.082 0.000 2.335 219 I HA -0.287 3.883 4.170 -0.001 0.000 0.251 219 I C 2.609 178.701 176.117 -0.042 0.000 1.129 219 I CA 1.221 62.489 61.300 -0.053 0.000 1.402 219 I CB -0.330 37.633 38.000 -0.062 0.000 1.069 219 I HN 0.310 nan 8.210 nan 0.000 0.424 220 E N 0.802 120.965 120.200 -0.062 0.000 2.047 220 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 220 E C 2.310 178.891 176.600 -0.032 0.000 0.987 220 E CA 1.760 58.134 56.400 -0.043 0.000 0.799 220 E CB -0.071 29.597 29.700 -0.054 0.000 0.752 220 E HN 0.486 nan 8.360 nan 0.000 0.449 221 S N -0.356 115.322 115.700 -0.037 0.000 2.507 221 S HA -0.013 4.457 4.470 -0.001 0.000 0.235 221 S C 1.918 176.502 174.600 -0.026 0.000 0.988 221 S CA 0.487 58.669 58.200 -0.030 0.000 0.944 221 S CB -0.215 62.966 63.200 -0.032 0.000 0.762 221 S HN 0.213 nan 8.310 nan 0.000 0.526 222 I N -0.155 120.400 120.570 -0.025 0.000 3.708 222 I HA 0.178 4.348 4.170 -0.001 0.000 0.302 222 I C 2.285 178.394 176.117 -0.014 0.000 1.255 222 I CA 0.018 61.306 61.300 -0.020 0.000 1.362 222 I CB 0.018 38.007 38.000 -0.018 0.000 1.100 222 I HN 0.143 nan 8.210 nan 0.000 0.434 223 K N 2.122 122.516 120.400 -0.010 0.000 2.077 223 K HA -0.276 4.044 4.320 -0.001 0.000 0.213 223 K C 1.568 178.165 176.600 -0.004 0.000 1.051 223 K CA 2.607 58.893 56.287 -0.003 0.000 0.929 223 K CB -0.452 32.047 32.500 -0.001 0.000 0.715 223 K HN 0.492 nan 8.250 nan 0.000 0.451 224 D N 0.045 120.439 120.400 -0.009 0.000 2.097 224 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 224 D C 1.089 177.381 176.300 -0.015 0.000 0.984 224 D CA 1.033 55.027 54.000 -0.011 0.000 0.826 224 D CB -0.604 40.188 40.800 -0.013 0.000 0.973 224 D HN 0.291 nan 8.370 nan 0.000 0.460 225 L N 0.000 121.211 121.223 -0.020 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 225 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 225 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502