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 2vjt_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVLTKAIVNA DAEARYLSPG ELDRIKSFVA SGERRLRIAQ TLTEARERIV DATA SEQUENCE KQAGDQLFQI RPDVVSPGGN AYGEKMTALC LRDLDYYLRL VTYGIVAGDV DATA SEQUENCE TPIEEIGIIG VKEMYNSLQT PIPAVAEGVR AMKNVATSLL SGDDAAEAGF DATA SEQUENCE YFDYLVGAMQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.442 174.600 -0.264 0.000 1.055 2 S CA 0.000 58.097 58.200 -0.172 0.000 1.107 2 S CB 0.000 63.107 63.200 -0.155 0.000 0.593 3 V N 1.326 120.940 119.914 -0.501 0.000 2.548 3 V HA -0.009 4.110 4.120 -0.002 0.000 0.249 3 V C 2.308 178.236 176.094 -0.276 0.000 1.055 3 V CA 1.858 63.877 62.300 -0.469 0.000 1.065 3 V CB -1.242 30.103 31.823 -0.796 0.000 0.681 3 V HN 0.638 nan 8.190 nan 0.000 0.462 4 L N -0.512 120.569 121.223 -0.236 0.000 2.005 4 L HA -0.154 4.185 4.340 -0.002 0.000 0.207 4 L C 2.683 179.502 176.870 -0.084 0.000 1.072 4 L CA 2.026 56.802 54.840 -0.106 0.000 0.744 4 L CB -1.077 40.953 42.059 -0.049 0.000 0.895 4 L HN 0.279 nan 8.230 nan 0.000 0.433 5 T N -0.430 114.071 114.554 -0.087 0.000 2.635 5 T HA -0.293 4.056 4.350 -0.002 0.000 0.267 5 T C 1.915 176.573 174.700 -0.070 0.000 1.040 5 T CA 1.895 63.955 62.100 -0.068 0.000 1.156 5 T CB -0.173 68.657 68.868 -0.063 0.000 0.863 5 T HN 0.208 nan 8.240 nan 0.000 0.430 6 K N 0.856 121.203 120.400 -0.088 0.000 2.032 6 K HA -0.093 4.226 4.320 -0.002 0.000 0.209 6 K C 2.456 179.016 176.600 -0.067 0.000 1.048 6 K CA 1.382 57.621 56.287 -0.079 0.000 0.927 6 K CB -0.380 32.062 32.500 -0.098 0.000 0.712 6 K HN 0.280 nan 8.250 nan 0.000 0.441 7 A N 1.156 123.932 122.820 -0.072 0.000 1.877 7 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 7 A C 2.141 179.701 177.584 -0.040 0.000 1.186 7 A CA 1.708 53.714 52.037 -0.052 0.000 0.620 7 A CB -0.648 18.323 19.000 -0.048 0.000 0.822 7 A HN 0.365 nan 8.150 nan 0.000 0.443 8 I N -0.624 119.922 120.570 -0.042 0.000 2.142 8 I HA -0.221 3.948 4.170 -0.002 0.000 0.240 8 I C 2.386 178.477 176.117 -0.043 0.000 1.078 8 I CA 1.217 62.493 61.300 -0.039 0.000 1.343 8 I CB -0.429 37.548 38.000 -0.038 0.000 1.046 8 I HN 0.152 nan 8.210 nan 0.000 0.405 9 V N 1.496 121.384 119.914 -0.043 0.000 2.380 9 V HA -0.308 3.811 4.120 -0.002 0.000 0.251 9 V C 2.035 178.107 176.094 -0.037 0.000 1.063 9 V CA 2.208 64.485 62.300 -0.039 0.000 1.055 9 V CB -0.871 30.930 31.823 -0.037 0.000 0.657 9 V HN 0.471 nan 8.190 nan 0.000 0.455 10 N N 0.224 118.902 118.700 -0.036 0.000 2.244 10 N HA -0.046 4.692 4.740 -0.002 0.000 0.183 10 N C 1.738 177.230 175.510 -0.030 0.000 1.016 10 N CA 1.375 54.407 53.050 -0.030 0.000 0.866 10 N CB -0.460 38.010 38.487 -0.029 0.000 0.980 10 N HN 0.503 nan 8.380 nan 0.000 0.430 11 A N 0.666 123.465 122.820 -0.035 0.000 1.854 11 A HA -0.137 4.181 4.320 -0.002 0.000 0.214 11 A C 2.003 179.552 177.584 -0.058 0.000 1.192 11 A CA 1.696 53.709 52.037 -0.040 0.000 0.611 11 A CB -0.793 18.182 19.000 -0.042 0.000 0.832 11 A HN 0.235 nan 8.150 nan 0.000 0.442 12 D N -0.059 120.303 120.400 -0.064 0.000 2.117 12 D HA -0.042 4.597 4.640 -0.002 0.000 0.197 12 D C 1.982 178.250 176.300 -0.053 0.000 0.987 12 D CA 1.612 55.570 54.000 -0.071 0.000 0.829 12 D CB -0.232 40.530 40.800 -0.063 0.000 0.961 12 D HN 0.314 nan 8.370 nan 0.000 0.460 13 A N 0.218 123.014 122.820 -0.041 0.000 2.019 13 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 13 A C 1.798 179.366 177.584 -0.028 0.000 1.164 13 A CA 1.275 53.293 52.037 -0.031 0.000 0.644 13 A CB -0.368 18.616 19.000 -0.026 0.000 0.805 13 A HN 0.369 nan 8.150 nan 0.000 0.449 14 E N -1.109 119.074 120.200 -0.029 0.000 2.465 14 E HA 0.412 4.761 4.350 -0.002 0.000 0.195 14 E C 0.374 176.958 176.600 -0.027 0.000 1.028 14 E CA 0.214 56.600 56.400 -0.022 0.000 0.899 14 E CB 0.022 29.713 29.700 -0.015 0.000 1.032 14 E HN 0.688 nan 8.360 nan 0.000 0.468 15 A N 2.352 125.146 122.820 -0.044 0.000 2.667 15 A HA -0.255 4.064 4.320 -0.002 0.000 0.298 15 A C 0.238 177.781 177.584 -0.070 0.000 1.483 15 A CA 1.559 53.560 52.037 -0.059 0.000 0.738 15 A CB -1.948 17.029 19.000 -0.038 0.000 1.067 15 A HN 0.502 nan 8.150 nan 0.000 0.451 16 R N -2.229 118.215 120.500 -0.095 0.000 2.734 16 R HA 0.724 5.063 4.340 -0.002 0.000 0.271 16 R C -0.553 175.669 176.300 -0.130 0.000 1.021 16 R CA -1.075 54.985 56.100 -0.068 0.000 0.893 16 R CB 0.751 31.061 30.300 0.017 0.000 1.244 16 R HN 0.311 nan 8.270 nan 0.000 0.464 17 Y N 0.881 121.177 120.300 -0.006 0.000 2.357 17 Y HA 0.177 4.727 4.550 -0.001 0.000 0.340 17 Y C 0.706 176.602 175.900 -0.007 0.000 1.260 17 Y CA -0.237 57.860 58.100 -0.006 0.000 1.425 17 Y CB 0.415 38.872 38.460 -0.005 0.000 1.326 17 Y HN 0.320 nan 8.280 nan 0.000 0.580 18 L N 1.330 122.649 121.223 0.161 0.000 2.483 18 L HA 0.001 4.339 4.340 -0.002 0.000 0.276 18 L C 0.670 177.586 176.870 0.076 0.000 1.213 18 L CA 0.687 55.577 54.840 0.084 0.000 0.843 18 L CB 0.243 42.339 42.059 0.062 0.000 1.107 18 L HN 0.603 nan 8.230 nan 0.000 0.487 19 S N 2.926 118.652 115.700 0.044 0.000 2.614 19 S HA 0.250 4.719 4.470 -0.002 0.000 0.265 19 S C -1.452 173.163 174.600 0.024 0.000 1.303 19 S CA -1.107 57.112 58.200 0.031 0.000 1.000 19 S CB 0.792 64.003 63.200 0.018 0.000 0.935 19 S HN 0.487 nan 8.310 nan 0.000 0.551 20 P HA -0.051 nan 4.420 nan 0.000 0.215 20 P C 1.502 178.809 177.300 0.011 0.000 1.157 20 P CA 1.421 64.528 63.100 0.012 0.000 0.874 20 P CB -0.372 31.332 31.700 0.007 0.000 0.790 21 G N 0.229 109.034 108.800 0.008 0.000 2.491 21 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.218 21 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.218 21 G C 1.449 176.352 174.900 0.005 0.000 1.180 21 G CA 1.020 46.123 45.100 0.005 0.000 0.774 21 G HN 0.307 nan 8.290 nan 0.000 0.562 22 E N 0.109 120.312 120.200 0.006 0.000 2.077 22 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 22 E C 2.631 179.239 176.600 0.012 0.000 0.989 22 E CA 0.610 57.011 56.400 0.002 0.000 0.800 22 E CB -0.230 29.471 29.700 0.002 0.000 0.746 22 E HN 0.400 nan 8.360 nan 0.000 0.452 23 L N 1.249 122.484 121.223 0.020 0.000 2.046 23 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 23 L C 2.148 179.036 176.870 0.030 0.000 1.077 23 L CA 0.992 55.848 54.840 0.027 0.000 0.747 23 L CB -0.402 41.672 42.059 0.025 0.000 0.896 23 L HN 0.095 nan 8.230 nan 0.000 0.432 24 D N 0.142 120.556 120.400 0.024 0.000 2.123 24 D HA -0.201 4.438 4.640 -0.002 0.000 0.196 24 D C 2.234 178.557 176.300 0.038 0.000 0.992 24 D CA 1.503 55.518 54.000 0.026 0.000 0.833 24 D CB -0.066 40.745 40.800 0.017 0.000 0.954 24 D HN 0.434 nan 8.370 nan 0.000 0.455 25 R N 0.589 121.109 120.500 0.034 0.000 2.115 25 R HA 0.035 4.374 4.340 -0.002 0.000 0.226 25 R C 2.337 178.695 176.300 0.096 0.000 1.100 25 R CA 0.727 56.855 56.100 0.047 0.000 0.980 25 R CB -0.559 29.746 30.300 0.009 0.000 0.875 25 R HN 0.169 nan 8.270 nan 0.000 0.445 26 I N 1.160 121.779 120.570 0.081 0.000 2.315 26 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 26 I C 2.519 178.738 176.117 0.170 0.000 1.117 26 I CA 1.339 62.722 61.300 0.138 0.000 1.404 26 I CB -0.295 37.757 38.000 0.086 0.000 1.071 26 I HN 0.264 nan 8.210 nan 0.000 0.419 27 K N 0.798 121.257 120.400 0.099 0.000 2.062 27 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 27 K C 2.301 178.936 176.600 0.059 0.000 1.051 27 K CA 1.457 57.783 56.287 0.065 0.000 0.941 27 K CB 0.127 32.651 32.500 0.040 0.000 0.719 27 K HN 0.148 nan 8.250 nan 0.000 0.440 28 S N 0.535 116.281 115.700 0.076 0.000 2.387 28 S HA -0.117 4.352 4.470 -0.002 0.000 0.226 28 S C 1.508 176.158 174.600 0.084 0.000 1.026 28 S CA 0.943 59.181 58.200 0.063 0.000 0.972 28 S CB -0.365 62.874 63.200 0.064 0.000 0.814 28 S HN 0.345 nan 8.310 nan 0.000 0.477 29 F N 3.697 123.645 119.950 -0.004 0.000 2.051 29 F HA -0.175 4.351 4.527 -0.002 0.000 0.296 29 F C 2.307 178.106 175.800 -0.002 0.000 1.122 29 F CA 1.641 59.639 58.000 -0.002 0.000 1.201 29 F CB -0.852 38.146 39.000 -0.003 0.000 0.978 29 F HN 0.082 nan 8.300 nan 0.000 0.472 30 V N -0.279 119.519 119.914 -0.194 0.000 2.594 30 V HA -0.097 4.022 4.120 -0.002 0.000 0.253 30 V C 2.346 178.300 176.094 -0.234 0.000 1.069 30 V CA 1.551 63.666 62.300 -0.309 0.000 1.082 30 V CB -2.088 29.696 31.823 -0.065 0.000 0.680 30 V HN 0.439 nan 8.190 nan 0.000 0.469 31 A N 1.555 124.293 122.820 -0.137 0.000 1.969 31 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 31 A C 2.399 179.912 177.584 -0.119 0.000 1.169 31 A CA 1.855 53.835 52.037 -0.095 0.000 0.635 31 A CB -0.801 18.172 19.000 -0.045 0.000 0.810 31 A HN 1.003 nan 8.150 nan 0.000 0.445 32 S N -0.604 114.996 115.700 -0.166 0.000 2.631 32 S HA 0.247 4.716 4.470 -0.002 0.000 0.217 32 S C 1.662 176.130 174.600 -0.219 0.000 0.958 32 S CA 0.654 58.763 58.200 -0.151 0.000 0.920 32 S CB -0.450 62.690 63.200 -0.101 0.000 0.776 32 S HN 0.553 nan 8.310 nan 0.000 0.517 33 G N 2.015 110.643 108.800 -0.287 0.000 2.480 33 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 33 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 33 G C 1.311 176.118 174.900 -0.155 0.000 1.200 33 G CA 0.923 45.852 45.100 -0.285 0.000 0.782 33 G HN 0.598 nan 8.290 nan 0.000 0.554 34 E N -0.310 119.824 120.200 -0.109 0.000 2.077 34 E HA -0.116 4.232 4.350 -0.002 0.000 0.193 34 E C 2.503 179.072 176.600 -0.051 0.000 0.989 34 E CA 0.915 57.275 56.400 -0.067 0.000 0.800 34 E CB -0.080 29.590 29.700 -0.050 0.000 0.746 34 E HN 0.447 nan 8.360 nan 0.000 0.452 35 R N 0.959 121.427 120.500 -0.053 0.000 2.070 35 R HA -0.140 4.198 4.340 -0.002 0.000 0.233 35 R C 2.213 178.496 176.300 -0.029 0.000 1.137 35 R CA 1.609 57.691 56.100 -0.031 0.000 0.945 35 R CB -0.084 30.201 30.300 -0.024 0.000 0.845 35 R HN -0.013 nan 8.270 nan 0.000 0.430 36 R N 0.294 120.763 120.500 -0.052 0.000 2.117 36 R HA -0.116 4.223 4.340 -0.002 0.000 0.243 36 R C 2.385 178.662 176.300 -0.038 0.000 1.143 36 R CA 1.803 57.875 56.100 -0.047 0.000 0.968 36 R CB -0.391 29.867 30.300 -0.070 0.000 0.863 36 R HN 0.322 nan 8.270 nan 0.000 0.444 37 L N -0.104 121.094 121.223 -0.042 0.000 2.093 37 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 37 L C 2.758 179.622 176.870 -0.010 0.000 1.085 37 L CA 1.116 55.941 54.840 -0.025 0.000 0.755 37 L CB -0.416 41.625 42.059 -0.030 0.000 0.904 37 L HN 0.210 nan 8.230 nan 0.000 0.435 38 R N 1.030 121.524 120.500 -0.011 0.000 2.075 38 R HA -0.155 4.184 4.340 -0.002 0.000 0.232 38 R C 2.265 178.571 176.300 0.010 0.000 1.126 38 R CA 1.430 57.530 56.100 0.000 0.000 0.963 38 R CB -0.240 30.059 30.300 -0.001 0.000 0.858 38 R HN 0.280 nan 8.270 nan 0.000 0.435 39 I N 1.020 121.595 120.570 0.010 0.000 2.226 39 I HA -0.239 3.929 4.170 -0.002 0.000 0.245 39 I C 2.573 178.704 176.117 0.022 0.000 1.100 39 I CA 1.381 62.694 61.300 0.023 0.000 1.374 39 I CB -0.347 37.666 38.000 0.022 0.000 1.057 39 I HN 0.307 nan 8.210 nan 0.000 0.413 40 A N -0.245 122.580 122.820 0.007 0.000 1.969 40 A HA -0.241 4.077 4.320 -0.002 0.000 0.218 40 A C 2.307 179.906 177.584 0.024 0.000 1.169 40 A CA 1.484 53.528 52.037 0.012 0.000 0.635 40 A CB -0.539 18.469 19.000 0.013 0.000 0.810 40 A HN 0.488 nan 8.150 nan 0.000 0.445 41 Q N -0.804 119.009 119.800 0.021 0.000 2.016 41 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 41 Q C 2.102 178.117 176.000 0.025 0.000 0.978 41 Q CA 1.997 57.814 55.803 0.022 0.000 0.833 41 Q CB -0.271 28.476 28.738 0.015 0.000 0.895 41 Q HN 0.579 nan 8.270 nan 0.000 0.427 42 T N 1.452 116.022 114.554 0.026 0.000 2.665 42 T HA -0.183 4.166 4.350 -0.002 0.000 0.268 42 T C 1.676 176.398 174.700 0.038 0.000 1.035 42 T CA 1.371 63.488 62.100 0.030 0.000 1.151 42 T CB -0.178 68.709 68.868 0.032 0.000 0.862 42 T HN 0.123 nan 8.240 nan 0.000 0.438 43 L N 0.841 122.093 121.223 0.048 0.000 2.072 43 L HA 0.007 4.345 4.340 -0.002 0.000 0.205 43 L C 2.845 179.745 176.870 0.051 0.000 1.079 43 L CA 1.634 56.513 54.840 0.064 0.000 0.752 43 L CB -1.635 40.480 42.059 0.093 0.000 0.906 43 L HN 0.249 nan 8.230 nan 0.000 0.436 44 T N -0.780 113.797 114.554 0.039 0.000 2.759 44 T HA -0.216 4.133 4.350 -0.002 0.000 0.269 44 T C 1.735 176.453 174.700 0.031 0.000 1.042 44 T CA 1.460 63.580 62.100 0.034 0.000 1.140 44 T CB -0.159 68.729 68.868 0.034 0.000 0.864 44 T HN 0.406 nan 8.240 nan 0.000 0.455 45 E N 0.667 120.884 120.200 0.029 0.000 2.208 45 E HA 0.089 4.437 4.350 -0.002 0.000 0.193 45 E C 1.632 178.245 176.600 0.022 0.000 0.988 45 E CA 0.672 57.086 56.400 0.023 0.000 0.828 45 E CB 0.030 29.742 29.700 0.020 0.000 0.763 45 E HN 0.415 nan 8.360 nan 0.000 0.478 46 A N 1.344 124.179 122.820 0.026 0.000 2.630 46 A HA 0.094 4.413 4.320 -0.002 0.000 0.290 46 A C 1.576 179.175 177.584 0.026 0.000 1.267 46 A CA -0.432 51.618 52.037 0.023 0.000 0.950 46 A CB -0.239 18.774 19.000 0.022 0.000 1.144 46 A HN 0.127 nan 8.150 nan 0.000 0.527 47 R N 0.502 121.020 120.500 0.029 0.000 2.081 47 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 47 R C 1.000 177.315 176.300 0.024 0.000 1.131 47 R CA 1.949 58.070 56.100 0.034 0.000 0.960 47 R CB -0.365 29.955 30.300 0.033 0.000 0.856 47 R HN 0.530 nan 8.270 nan 0.000 0.436 48 E N 0.595 120.805 120.200 0.016 0.000 2.106 48 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 48 E C 2.249 178.851 176.600 0.002 0.000 0.984 48 E CA 1.196 57.601 56.400 0.009 0.000 0.806 48 E CB -0.171 29.533 29.700 0.008 0.000 0.750 48 E HN 0.391 nan 8.360 nan 0.000 0.458 49 R N 1.146 121.648 120.500 0.002 0.000 2.073 49 R HA -0.136 4.203 4.340 -0.002 0.000 0.234 49 R C 2.257 178.550 176.300 -0.013 0.000 1.134 49 R CA 1.265 57.361 56.100 -0.006 0.000 0.952 49 R CB -0.246 30.052 30.300 -0.003 0.000 0.850 49 R HN 0.122 nan 8.270 nan 0.000 0.433 50 I N 0.415 120.984 120.570 -0.002 0.000 2.163 50 I HA -0.285 3.883 4.170 -0.002 0.000 0.243 50 I C 2.291 178.398 176.117 -0.016 0.000 1.085 50 I CA 1.170 62.466 61.300 -0.007 0.000 1.347 50 I CB -0.177 37.840 38.000 0.028 0.000 1.044 50 I HN 0.072 nan 8.210 nan 0.000 0.408 51 V N 0.824 120.736 119.914 -0.003 0.000 2.237 51 V HA -0.321 3.798 4.120 -0.002 0.000 0.245 51 V C 2.515 178.579 176.094 -0.049 0.000 1.046 51 V CA 2.181 64.474 62.300 -0.012 0.000 1.007 51 V CB -0.663 31.162 31.823 0.004 0.000 0.638 51 V HN 0.386 nan 8.190 nan 0.000 0.445 52 K N -0.279 120.097 120.400 -0.040 0.000 2.044 52 K HA -0.257 4.062 4.320 -0.002 0.000 0.210 52 K C 2.232 178.783 176.600 -0.083 0.000 1.049 52 K CA 1.955 58.211 56.287 -0.052 0.000 0.927 52 K CB -0.187 32.297 32.500 -0.027 0.000 0.713 52 K HN 0.521 nan 8.250 nan 0.000 0.443 53 Q N -0.674 119.083 119.800 -0.071 0.000 2.172 53 Q HA -0.048 4.291 4.340 -0.002 0.000 0.200 53 Q C 2.130 178.059 176.000 -0.117 0.000 0.964 53 Q CA 0.964 56.717 55.803 -0.082 0.000 0.855 53 Q CB -0.023 28.678 28.738 -0.061 0.000 0.918 53 Q HN 0.437 nan 8.270 nan 0.000 0.444 54 A N 1.125 123.873 122.820 -0.120 0.000 1.883 54 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 54 A C 2.277 179.714 177.584 -0.245 0.000 1.186 54 A CA 1.794 53.742 52.037 -0.148 0.000 0.624 54 A CB -1.223 17.715 19.000 -0.104 0.000 0.822 54 A HN 0.478 nan 8.150 nan 0.000 0.444 55 G N -0.374 108.245 108.800 -0.301 0.000 2.422 55 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 55 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 55 G C 1.131 175.559 174.900 -0.787 0.000 1.146 55 G CA 1.201 45.933 45.100 -0.612 0.000 0.769 55 G HN 0.490 nan 8.290 nan 0.000 0.547 56 D N 0.509 120.691 120.400 -0.364 0.000 2.084 56 D HA -0.086 4.553 4.640 -0.002 0.000 0.196 56 D C 2.610 178.802 176.300 -0.179 0.000 0.985 56 D CA 0.846 54.722 54.000 -0.206 0.000 0.826 56 D CB -0.424 40.324 40.800 -0.087 0.000 0.978 56 D HN 0.346 nan 8.370 nan 0.000 0.456 57 Q N -0.104 119.596 119.800 -0.166 0.000 2.152 57 Q HA -0.167 4.171 4.340 -0.002 0.000 0.206 57 Q C 2.219 178.146 176.000 -0.121 0.000 0.985 57 Q CA 0.734 56.466 55.803 -0.118 0.000 0.863 57 Q CB -0.131 28.540 28.738 -0.112 0.000 0.904 57 Q HN 0.179 nan 8.270 nan 0.000 0.422 58 L N -0.331 120.760 121.223 -0.220 0.000 2.027 58 L HA -0.128 4.211 4.340 -0.002 0.000 0.206 58 L C 1.771 178.654 176.870 0.022 0.000 1.074 58 L CA 1.739 56.483 54.840 -0.160 0.000 0.745 58 L CB -0.467 41.429 42.059 -0.271 0.000 0.898 58 L HN 0.080 nan 8.230 nan 0.000 0.433 59 F N -0.318 119.626 119.950 -0.010 0.000 2.407 59 F HA -0.056 4.469 4.527 -0.002 0.000 0.299 59 F C 2.634 178.430 175.800 -0.005 0.000 1.097 59 F CA 0.854 58.852 58.000 -0.004 0.000 1.422 59 F CB -1.261 37.742 39.000 0.004 0.000 1.067 59 F HN 0.325 nan 8.300 nan 0.000 0.539 60 Q N 0.370 120.253 119.800 0.138 0.000 2.016 60 Q HA -0.166 4.173 4.340 -0.002 0.000 0.200 60 Q C 2.195 178.227 176.000 0.054 0.000 0.978 60 Q CA 1.560 57.407 55.803 0.074 0.000 0.833 60 Q CB -0.211 28.546 28.738 0.032 0.000 0.895 60 Q HN 0.314 nan 8.270 nan 0.000 0.427 61 I N 0.296 120.889 120.570 0.038 0.000 2.493 61 I HA -0.164 4.005 4.170 -0.002 0.000 0.254 61 I C 0.644 176.781 176.117 0.032 0.000 1.160 61 I CA 1.162 62.474 61.300 0.020 0.000 1.445 61 I CB 0.194 38.192 38.000 -0.003 0.000 1.086 61 I HN -0.009 nan 8.210 nan 0.000 0.433 62 R N 0.349 120.888 120.500 0.066 0.000 2.644 62 R HA 0.247 4.586 4.340 -0.002 0.000 0.271 62 R C -2.026 174.324 176.300 0.084 0.000 1.687 62 R CA -1.092 55.045 56.100 0.062 0.000 1.655 62 R CB 0.480 30.816 30.300 0.059 0.000 1.285 62 R HN 0.063 nan 8.270 nan 0.000 0.643 63 P HA -0.146 nan 4.420 nan 0.000 0.226 63 P C 0.762 178.050 177.300 -0.020 0.000 1.153 63 P CA 0.975 64.093 63.100 0.031 0.000 0.777 63 P CB 0.270 31.983 31.700 0.023 0.000 0.794 64 D N 1.050 121.436 120.400 -0.023 0.000 2.182 64 D HA -0.132 4.506 4.640 -0.002 0.000 0.201 64 D C 1.749 178.010 176.300 -0.066 0.000 0.986 64 D CA 1.615 55.584 54.000 -0.052 0.000 0.847 64 D CB -1.100 39.675 40.800 -0.041 0.000 0.942 64 D HN 0.200 nan 8.370 nan 0.000 0.467 65 V N -0.571 119.317 119.914 -0.042 0.000 2.626 65 V HA -0.049 4.069 4.120 -0.002 0.000 0.252 65 V C 1.786 177.831 176.094 -0.082 0.000 1.067 65 V CA 0.658 62.930 62.300 -0.046 0.000 1.081 65 V CB -0.676 31.144 31.823 -0.006 0.000 0.686 65 V HN 0.059 nan 8.190 nan 0.000 0.468 66 V N 2.015 121.842 119.914 -0.144 0.000 2.838 66 V HA 0.462 4.581 4.120 -0.002 0.000 0.356 66 V C 0.117 176.251 176.094 0.067 0.000 1.302 66 V CA 0.361 62.597 62.300 -0.106 0.000 1.495 66 V CB -0.980 30.585 31.823 -0.430 0.000 1.505 66 V HN 0.589 nan 8.190 nan 0.000 0.574 67 S N 0.989 116.621 115.700 -0.114 0.000 2.618 67 S HA 0.526 4.995 4.470 -0.002 0.000 0.277 67 S C -2.011 171.905 174.600 -1.140 0.000 1.138 67 S CA -0.965 56.929 58.200 -0.510 0.000 0.844 67 S CB 2.342 65.382 63.200 -0.267 0.000 1.127 67 S HN 0.093 nan 8.310 nan 0.000 0.474 68 P HA -0.198 nan 4.420 nan 0.000 0.224 68 P C 0.936 177.946 177.300 -0.483 0.000 1.153 68 P CA 1.899 64.408 63.100 -0.985 0.000 0.947 68 P CB -0.166 31.278 31.700 -0.427 0.000 0.790 69 G N -1.238 107.382 108.800 -0.299 0.000 3.678 69 G HA2 0.426 4.385 3.960 -0.002 0.000 0.287 69 G HA3 0.426 4.385 3.960 -0.002 0.000 0.287 69 G C 0.326 175.162 174.900 -0.107 0.000 1.280 69 G CA 0.136 45.150 45.100 -0.144 0.000 1.118 69 G HN 0.447 nan 8.290 nan 0.000 0.563 70 G N -0.673 108.060 108.800 -0.112 0.000 2.420 70 G HA2 0.248 4.207 3.960 -0.002 0.000 0.331 70 G HA3 0.248 4.207 3.960 -0.002 0.000 0.331 70 G C 0.640 175.548 174.900 0.014 0.000 1.168 70 G CA -0.592 44.477 45.100 -0.052 0.000 0.936 70 G HN 0.125 nan 8.290 nan 0.000 0.479 71 N N 1.060 119.764 118.700 0.007 0.000 2.223 71 N HA -0.122 4.616 4.740 -0.002 0.000 0.185 71 N C 1.790 177.321 175.510 0.035 0.000 1.016 71 N CA 1.160 54.225 53.050 0.024 0.000 0.863 71 N CB 0.139 38.632 38.487 0.011 0.000 0.983 71 N HN 0.461 nan 8.380 nan 0.000 0.429 72 A N -0.255 122.576 122.820 0.017 0.000 2.507 72 A HA 0.068 4.387 4.320 -0.002 0.000 0.270 72 A C -0.363 177.209 177.584 -0.019 0.000 1.318 72 A CA -0.499 51.533 52.037 -0.008 0.000 0.924 72 A CB -0.395 18.584 19.000 -0.035 0.000 1.061 72 A HN 0.362 nan 8.150 nan 0.000 0.516 73 Y N 1.271 121.506 120.300 -0.107 0.000 2.436 73 Y HA 0.405 4.953 4.550 -0.002 0.000 0.336 73 Y C 0.760 176.609 175.900 -0.084 0.000 1.049 73 Y CA 0.797 58.830 58.100 -0.111 0.000 1.294 73 Y CB -0.125 38.287 38.460 -0.080 0.000 1.179 73 Y HN 0.730 nan 8.280 nan 0.000 0.520 74 G N 4.734 113.240 108.800 -0.489 0.000 2.497 74 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.686 74 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.686 74 G C 0.153 174.920 174.900 -0.223 0.000 1.288 74 G CA -0.302 44.543 45.100 -0.425 0.000 0.899 74 G HN 0.554 nan 8.290 nan 0.000 0.608 75 E N 0.074 120.173 120.200 -0.169 0.000 2.107 75 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 75 E C 2.399 178.964 176.600 -0.058 0.000 0.982 75 E CA 1.474 57.817 56.400 -0.095 0.000 0.809 75 E CB -0.047 29.608 29.700 -0.075 0.000 0.756 75 E HN 0.616 nan 8.360 nan 0.000 0.459 76 K N -0.237 120.128 120.400 -0.058 0.000 2.356 76 K HA 0.092 4.411 4.320 -0.002 0.000 0.195 76 K C 1.771 178.359 176.600 -0.020 0.000 1.037 76 K CA 0.315 56.584 56.287 -0.031 0.000 1.014 76 K CB 0.241 32.726 32.500 -0.026 0.000 0.815 76 K HN -0.040 nan 8.250 nan 0.000 0.507 77 M N 1.315 120.894 119.600 -0.034 0.000 2.419 77 M HA 0.018 4.497 4.480 -0.002 0.000 0.264 77 M C 1.379 177.678 176.300 -0.002 0.000 1.082 77 M CA 1.232 56.525 55.300 -0.011 0.000 1.119 77 M CB -0.578 32.014 32.600 -0.014 0.000 1.398 77 M HN 0.153 nan 8.290 nan 0.000 0.453 78 T N 0.780 115.321 114.554 -0.021 0.000 2.978 78 T HA 0.116 4.465 4.350 -0.002 0.000 0.262 78 T C 1.936 176.685 174.700 0.081 0.000 1.063 78 T CA 1.138 63.255 62.100 0.030 0.000 1.140 78 T CB 0.006 68.860 68.868 -0.023 0.000 0.886 78 T HN 0.419 nan 8.240 nan 0.000 0.470 79 A N 1.537 124.379 122.820 0.035 0.000 1.877 79 A HA 0.020 4.339 4.320 -0.002 0.000 0.216 79 A C 2.224 179.817 177.584 0.014 0.000 1.186 79 A CA 1.193 53.245 52.037 0.025 0.000 0.620 79 A CB -0.872 18.130 19.000 0.004 0.000 0.822 79 A HN 0.458 nan 8.150 nan 0.000 0.443 80 L N -0.931 120.300 121.223 0.013 0.000 2.083 80 L HA -0.231 4.108 4.340 -0.002 0.000 0.209 80 L C 2.806 179.694 176.870 0.030 0.000 1.083 80 L CA 1.268 56.110 54.840 0.005 0.000 0.752 80 L CB -0.672 41.402 42.059 0.026 0.000 0.899 80 L HN 0.676 nan 8.230 nan 0.000 0.433 81 C N 0.338 119.682 119.300 0.074 0.000 2.429 81 C HA -0.135 4.324 4.460 -0.002 0.000 0.277 81 C C 2.684 177.733 174.990 0.098 0.000 1.262 81 C CA 0.639 59.726 59.018 0.116 0.000 1.733 81 C CB -0.728 27.120 27.740 0.179 0.000 2.010 81 C HN 0.437 nan 8.230 nan 0.000 0.483 82 L N 0.361 121.632 121.223 0.080 0.000 2.217 82 L HA -0.043 4.295 4.340 -0.002 0.000 0.211 82 L C 2.988 179.848 176.870 -0.016 0.000 1.107 82 L CA 1.201 56.062 54.840 0.035 0.000 0.783 82 L CB -0.903 41.174 42.059 0.029 0.000 0.919 82 L HN 0.384 nan 8.230 nan 0.000 0.442 83 R N 0.715 121.174 120.500 -0.068 0.000 2.075 83 R HA -0.172 4.167 4.340 -0.002 0.000 0.232 83 R C 1.614 177.715 176.300 -0.331 0.000 1.126 83 R CA 1.901 57.873 56.100 -0.213 0.000 0.963 83 R CB -0.122 30.021 30.300 -0.261 0.000 0.858 83 R HN 0.303 nan 8.270 nan 0.000 0.435 84 D N 0.693 121.001 120.400 -0.152 0.000 2.144 84 D HA -0.142 4.497 4.640 -0.002 0.000 0.199 84 D C 1.932 178.358 176.300 0.210 0.000 0.984 84 D CA 0.910 54.937 54.000 0.045 0.000 0.834 84 D CB -0.128 40.827 40.800 0.257 0.000 0.955 84 D HN 0.242 nan 8.370 nan 0.000 0.465 85 L N 0.206 121.520 121.223 0.151 0.000 2.093 85 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 85 L C 1.998 178.959 176.870 0.151 0.000 1.085 85 L CA 1.034 55.981 54.840 0.178 0.000 0.755 85 L CB -0.215 41.897 42.059 0.088 0.000 0.904 85 L HN -0.023 nan 8.230 nan 0.000 0.435 86 D N -1.010 119.425 120.400 0.060 0.000 2.117 86 D HA -0.224 4.415 4.640 -0.002 0.000 0.198 86 D C 2.081 178.447 176.300 0.111 0.000 0.982 86 D CA 1.204 55.235 54.000 0.050 0.000 0.828 86 D CB 0.065 40.858 40.800 -0.012 0.000 0.967 86 D HN 0.119 nan 8.370 nan 0.000 0.464 87 Y N -0.143 120.133 120.300 -0.040 0.000 2.081 87 Y HA -0.232 4.317 4.550 -0.001 0.000 0.280 87 Y C 2.312 178.080 175.900 -0.219 0.000 1.163 87 Y CA 1.044 59.042 58.100 -0.169 0.000 1.135 87 Y CB -1.326 36.974 38.460 -0.267 0.000 0.970 87 Y HN 0.215 nan 8.280 nan 0.000 0.498 88 Y N -1.158 119.248 120.300 0.177 0.000 2.293 88 Y HA -0.200 4.349 4.550 -0.002 0.000 0.291 88 Y C 2.409 178.324 175.900 0.024 0.000 1.137 88 Y CA 0.822 58.978 58.100 0.094 0.000 1.202 88 Y CB -0.528 38.008 38.460 0.126 0.000 0.990 88 Y HN 0.086 nan 8.280 nan 0.000 0.537 89 L N 0.570 121.902 121.223 0.182 0.000 2.046 89 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 89 L C 2.469 179.306 176.870 -0.055 0.000 1.077 89 L CA 1.659 56.561 54.840 0.103 0.000 0.747 89 L CB -0.603 41.547 42.059 0.151 0.000 0.896 89 L HN 0.070 nan 8.230 nan 0.000 0.432 90 R N -1.001 119.432 120.500 -0.112 0.000 2.080 90 R HA -0.187 4.152 4.340 -0.002 0.000 0.236 90 R C 2.170 178.094 176.300 -0.627 0.000 1.137 90 R CA 1.958 57.858 56.100 -0.334 0.000 0.943 90 R CB -0.409 29.704 30.300 -0.312 0.000 0.846 90 R HN 0.324 nan 8.270 nan 0.000 0.431 91 L N 0.289 121.233 121.223 -0.466 0.000 2.079 91 L HA -0.159 4.180 4.340 -0.002 0.000 0.210 91 L C 2.328 179.115 176.870 -0.137 0.000 1.081 91 L CA 1.278 55.926 54.840 -0.321 0.000 0.752 91 L CB -0.740 41.278 42.059 -0.069 0.000 0.896 91 L HN 0.104 nan 8.230 nan 0.000 0.433 92 V N -0.418 119.410 119.914 -0.142 0.000 2.515 92 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 92 V C 2.579 178.555 176.094 -0.197 0.000 1.058 92 V CA 1.945 64.127 62.300 -0.197 0.000 1.064 92 V CB -0.920 30.586 31.823 -0.529 0.000 0.675 92 V HN 0.714 nan 8.190 nan 0.000 0.461 93 T N -2.747 111.705 114.554 -0.171 0.000 2.857 93 T HA -0.194 4.155 4.350 -0.002 0.000 0.266 93 T C 1.876 176.598 174.700 0.036 0.000 1.048 93 T CA 1.262 63.311 62.100 -0.085 0.000 1.139 93 T CB -0.466 68.375 68.868 -0.045 0.000 0.874 93 T HN 0.371 nan 8.240 nan 0.000 0.455 94 Y N 2.404 122.666 120.300 -0.063 0.000 2.145 94 Y HA 0.143 4.692 4.550 -0.002 0.000 0.286 94 Y C 3.045 178.906 175.900 -0.066 0.000 1.145 94 Y CA 0.372 58.445 58.100 -0.045 0.000 1.148 94 Y CB -1.485 36.963 38.460 -0.021 0.000 0.981 94 Y HN 0.367 nan 8.280 nan 0.000 0.507 95 G N 0.113 108.971 108.800 0.096 0.000 2.446 95 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.217 95 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.217 95 G C 1.860 176.553 174.900 -0.345 0.000 1.168 95 G CA 1.233 46.352 45.100 0.033 0.000 0.771 95 G HN 0.396 nan 8.290 nan 0.000 0.551 96 I N 1.051 121.225 120.570 -0.661 0.000 2.208 96 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 96 I C 2.940 178.918 176.117 -0.232 0.000 1.097 96 I CA 1.487 62.346 61.300 -0.735 0.000 1.363 96 I CB -0.253 37.479 38.000 -0.447 0.000 1.051 96 I HN 0.209 nan 8.210 nan 0.000 0.413 97 V N -1.295 118.572 119.914 -0.079 0.000 2.719 97 V HA 0.007 4.126 4.120 -0.002 0.000 0.252 97 V C 2.344 178.530 176.094 0.155 0.000 1.065 97 V CA 1.409 63.729 62.300 0.032 0.000 1.086 97 V CB -0.852 30.990 31.823 0.031 0.000 0.700 97 V HN 0.300 nan 8.190 nan 0.000 0.467 98 A N 0.303 123.188 122.820 0.108 0.000 2.072 98 A HA 0.397 4.716 4.320 -0.002 0.000 0.216 98 A C 2.276 179.893 177.584 0.055 0.000 1.156 98 A CA 1.274 53.377 52.037 0.110 0.000 0.701 98 A CB -0.861 18.159 19.000 0.034 0.000 0.816 98 A HN 1.737 nan 8.150 nan 0.000 0.458 99 G N -1.475 107.419 108.800 0.157 0.000 2.162 99 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.260 99 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.260 99 G C -0.022 174.926 174.900 0.079 0.000 0.976 99 G CA 0.755 45.955 45.100 0.166 0.000 0.655 99 G HN 0.703 nan 8.290 nan 0.000 0.533 100 D N -2.640 117.820 120.400 0.100 0.000 2.851 100 D HA 0.431 5.070 4.640 -0.002 0.000 0.339 100 D C 1.320 177.643 176.300 0.038 0.000 1.347 100 D CA 0.482 54.493 54.000 0.020 0.000 0.888 100 D CB 0.681 41.413 40.800 -0.113 0.000 1.431 100 D HN 0.618 nan 8.370 nan 0.000 0.509 101 V N -1.668 118.173 119.914 -0.122 0.000 3.660 101 V HA 0.192 4.310 4.120 -0.002 0.000 0.276 101 V C 1.843 177.925 176.094 -0.020 0.000 1.317 101 V CA 1.133 63.351 62.300 -0.137 0.000 1.097 101 V CB -0.116 31.377 31.823 -0.551 0.000 0.863 101 V HN 0.539 nan 8.190 nan 0.000 0.438 102 T N 2.530 117.066 114.554 -0.030 0.000 2.567 102 T HA -0.185 4.164 4.350 -0.002 0.000 0.261 102 T C 0.172 174.893 174.700 0.034 0.000 1.123 102 T CA 3.267 65.365 62.100 -0.004 0.000 1.166 102 T CB -1.323 67.529 68.868 -0.025 0.000 0.860 102 T HN 0.605 nan 8.240 nan 0.000 0.436 103 P HA -0.034 nan 4.420 nan 0.000 0.214 103 P C 1.718 179.094 177.300 0.126 0.000 1.163 103 P CA 1.316 64.457 63.100 0.069 0.000 0.883 103 P CB -0.342 31.397 31.700 0.065 0.000 0.788 104 I N -0.073 120.598 120.570 0.168 0.000 2.315 104 I HA -0.251 3.918 4.170 -0.002 0.000 0.251 104 I C 2.742 178.995 176.117 0.227 0.000 1.125 104 I CA 1.661 63.093 61.300 0.220 0.000 1.392 104 I CB -0.539 37.643 38.000 0.303 0.000 1.065 104 I HN 0.113 nan 8.210 nan 0.000 0.424 105 E N 1.010 121.330 120.200 0.200 0.000 2.042 105 E HA -0.195 4.153 4.350 -0.002 0.000 0.189 105 E C 1.989 178.661 176.600 0.120 0.000 0.974 105 E CA 0.869 57.388 56.400 0.199 0.000 0.806 105 E CB 0.090 29.896 29.700 0.177 0.000 0.769 105 E HN 0.434 nan 8.360 nan 0.000 0.451 106 E N 0.207 120.455 120.200 0.080 0.000 2.204 106 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 106 E C 1.952 178.571 176.600 0.031 0.000 0.990 106 E CA 1.007 57.434 56.400 0.045 0.000 0.821 106 E CB 0.066 29.782 29.700 0.026 0.000 0.750 106 E HN 0.363 nan 8.360 nan 0.000 0.477 107 I N -1.358 119.237 120.570 0.040 0.000 2.703 107 I HA 0.024 4.193 4.170 -0.002 0.000 0.259 107 I C 1.804 177.903 176.117 -0.030 0.000 1.151 107 I CA 0.875 62.173 61.300 -0.004 0.000 1.470 107 I CB 0.473 38.476 38.000 0.005 0.000 1.112 107 I HN 0.108 nan 8.210 nan 0.000 0.437 108 G N -0.018 108.807 108.800 0.042 0.000 3.873 108 G HA2 0.227 4.186 3.960 -0.002 0.000 0.232 108 G HA3 0.227 4.186 3.960 -0.002 0.000 0.232 108 G C 0.902 175.949 174.900 0.244 0.000 1.097 108 G CA 0.084 45.238 45.100 0.089 0.000 0.889 108 G HN 0.360 nan 8.290 nan 0.000 0.532 109 I N -1.295 119.377 120.570 0.170 0.000 3.812 109 I HA 0.491 4.660 4.170 -0.002 0.000 0.292 109 I C 0.981 177.146 176.117 0.080 0.000 1.206 109 I CA -0.381 60.995 61.300 0.126 0.000 1.370 109 I CB 0.171 38.213 38.000 0.070 0.000 1.328 109 I HN 0.007 nan 8.210 nan 0.000 0.453 110 I N 1.503 122.117 120.570 0.073 0.000 2.505 110 I HA 0.544 4.713 4.170 -0.002 0.000 0.287 110 I C 0.930 177.065 176.117 0.031 0.000 1.104 110 I CA 0.633 61.962 61.300 0.049 0.000 1.387 110 I CB 0.088 38.115 38.000 0.046 0.000 1.404 110 I HN 0.577 nan 8.210 nan 0.000 0.528 111 G N 3.865 112.680 108.800 0.025 0.000 2.195 111 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.224 111 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.224 111 G C 0.467 175.367 174.900 0.001 0.000 0.990 111 G CA 0.272 45.377 45.100 0.009 0.000 0.639 111 G HN 0.659 nan 8.290 nan 0.000 0.514 112 V N 0.700 120.628 119.914 0.022 0.000 2.548 112 V HA 0.043 4.162 4.120 -0.002 0.000 0.249 112 V C 2.677 178.813 176.094 0.070 0.000 1.055 112 V CA 2.973 65.284 62.300 0.019 0.000 1.065 112 V CB -0.279 31.613 31.823 0.114 0.000 0.681 112 V HN 0.504 nan 8.190 nan 0.000 0.462 113 K N -0.256 120.192 120.400 0.080 0.000 2.026 113 K HA -0.211 4.107 4.320 -0.002 0.000 0.208 113 K C 2.050 178.699 176.600 0.081 0.000 1.048 113 K CA 2.013 58.358 56.287 0.095 0.000 0.929 113 K CB -0.172 32.364 32.500 0.061 0.000 0.713 113 K HN 0.465 nan 8.250 nan 0.000 0.439 114 E N 0.747 120.973 120.200 0.043 0.000 2.106 114 E HA -0.159 4.189 4.350 -0.002 0.000 0.192 114 E C 1.871 178.485 176.600 0.023 0.000 0.984 114 E CA 1.115 57.534 56.400 0.031 0.000 0.806 114 E CB -0.053 29.657 29.700 0.017 0.000 0.750 114 E HN 0.247 nan 8.360 nan 0.000 0.458 115 M N -0.637 118.953 119.600 -0.016 0.000 2.059 115 M HA -0.213 4.266 4.480 -0.002 0.000 0.259 115 M C 1.461 177.757 176.300 -0.008 0.000 1.072 115 M CA 1.631 56.889 55.300 -0.071 0.000 1.117 115 M CB -0.097 32.379 32.600 -0.206 0.000 1.320 115 M HN 0.128 nan 8.290 nan 0.000 0.408 116 Y N 1.009 121.341 120.300 0.053 0.000 2.314 116 Y HA -0.125 4.425 4.550 -0.001 0.000 0.293 116 Y C 2.185 178.107 175.900 0.036 0.000 1.129 116 Y CA 1.267 59.397 58.100 0.051 0.000 1.201 116 Y CB -1.017 37.475 38.460 0.055 0.000 0.999 116 Y HN 0.413 nan 8.280 nan 0.000 0.541 117 N N -0.772 118.037 118.700 0.181 0.000 2.104 117 N HA -0.186 4.552 4.740 -0.002 0.000 0.190 117 N C 2.155 177.716 175.510 0.085 0.000 1.024 117 N CA 1.505 54.618 53.050 0.106 0.000 0.853 117 N CB -0.655 37.876 38.487 0.073 0.000 1.008 117 N HN 0.221 nan 8.380 nan 0.000 0.424 118 S N 0.314 116.061 115.700 0.078 0.000 2.356 118 S HA 0.029 4.498 4.470 -0.002 0.000 0.223 118 S C 1.721 176.363 174.600 0.070 0.000 1.032 118 S CA 0.711 58.946 58.200 0.059 0.000 1.005 118 S CB -0.275 62.949 63.200 0.041 0.000 0.867 118 S HN 0.260 nan 8.310 nan 0.000 0.449 119 L N 1.099 122.383 121.223 0.102 0.000 2.465 119 L HA 0.104 4.442 4.340 -0.002 0.000 0.224 119 L C 0.881 177.815 176.870 0.107 0.000 1.145 119 L CA 0.634 55.544 54.840 0.116 0.000 0.834 119 L CB -0.496 41.670 42.059 0.179 0.000 0.944 119 L HN 0.448 nan 8.230 nan 0.000 0.451 120 Q N -0.788 119.072 119.800 0.100 0.000 2.494 120 Q HA -0.164 4.175 4.340 -0.002 0.000 0.272 120 Q C -0.070 175.965 176.000 0.057 0.000 1.145 120 Q CA 0.598 56.443 55.803 0.069 0.000 0.943 120 Q CB -2.429 26.337 28.738 0.045 0.000 1.338 120 Q HN 0.392 nan 8.270 nan 0.000 0.492 121 T N 3.065 117.669 114.554 0.084 0.000 2.832 121 T HA 0.322 4.671 4.350 -0.002 0.000 0.296 121 T C -1.934 172.717 174.700 -0.081 0.000 0.968 121 T CA -0.909 61.179 62.100 -0.020 0.000 1.107 121 T CB 0.922 69.719 68.868 -0.119 0.000 0.916 121 T HN 0.061 nan 8.240 nan 0.000 0.517 122 P HA 0.238 nan 4.420 nan 0.000 0.275 122 P C 0.744 177.960 177.300 -0.141 0.000 1.276 122 P CA -0.148 62.902 63.100 -0.083 0.000 0.782 122 P CB 0.358 32.023 31.700 -0.058 0.000 0.851 123 I N 5.342 125.845 120.570 -0.112 0.000 2.179 123 I HA -0.154 4.014 4.170 -0.002 0.000 0.242 123 I C -0.630 175.421 176.117 -0.110 0.000 1.088 123 I CA 1.438 62.663 61.300 -0.125 0.000 1.357 123 I CB -1.866 36.118 38.000 -0.027 0.000 1.051 123 I HN 0.266 nan 8.210 nan 0.000 0.409 124 P HA -0.103 nan 4.420 nan 0.000 0.222 124 P C 1.144 178.405 177.300 -0.065 0.000 1.147 124 P CA 1.270 64.333 63.100 -0.062 0.000 0.790 124 P CB 0.008 31.683 31.700 -0.042 0.000 0.780 125 A N -0.992 121.785 122.820 -0.071 0.000 2.169 125 A HA 0.012 4.330 4.320 -0.002 0.000 0.212 125 A C 2.063 179.604 177.584 -0.073 0.000 1.153 125 A CA 0.715 52.720 52.037 -0.054 0.000 0.756 125 A CB -1.149 17.832 19.000 -0.030 0.000 0.813 125 A HN 0.023 nan 8.150 nan 0.000 0.471 126 V N -0.244 119.593 119.914 -0.129 0.000 2.407 126 V HA -0.161 3.957 4.120 -0.002 0.000 0.245 126 V C 3.003 179.023 176.094 -0.125 0.000 1.041 126 V CA 1.616 63.826 62.300 -0.150 0.000 1.040 126 V CB -1.083 30.581 31.823 -0.264 0.000 0.671 126 V HN 0.548 nan 8.190 nan 0.000 0.455 127 A N -0.003 122.745 122.820 -0.119 0.000 1.948 127 A HA -0.303 4.016 4.320 -0.002 0.000 0.220 127 A C 2.177 179.720 177.584 -0.069 0.000 1.177 127 A CA 2.307 54.286 52.037 -0.098 0.000 0.636 127 A CB -0.471 18.479 19.000 -0.083 0.000 0.815 127 A HN 0.582 nan 8.150 nan 0.000 0.449 128 E N -0.540 119.623 120.200 -0.061 0.000 2.072 128 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 128 E C 2.063 178.629 176.600 -0.057 0.000 0.985 128 E CA 1.179 57.548 56.400 -0.051 0.000 0.801 128 E CB -0.597 29.079 29.700 -0.039 0.000 0.750 128 E HN 0.458 nan 8.360 nan 0.000 0.452 129 G N -0.098 108.670 108.800 -0.054 0.000 2.475 129 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.220 129 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.220 129 G C 1.643 176.522 174.900 -0.035 0.000 1.125 129 G CA 1.077 46.144 45.100 -0.055 0.000 0.755 129 G HN 0.251 nan 8.290 nan 0.000 0.565 130 V N 0.048 119.950 119.914 -0.020 0.000 2.379 130 V HA -0.062 4.056 4.120 -0.002 0.000 0.245 130 V C 2.839 178.928 176.094 -0.008 0.000 1.044 130 V CA 1.765 64.092 62.300 0.045 0.000 1.036 130 V CB -0.402 31.445 31.823 0.040 0.000 0.664 130 V HN 0.293 nan 8.190 nan 0.000 0.453 131 R N -0.069 120.404 120.500 -0.046 0.000 2.103 131 R HA -0.202 4.136 4.340 -0.002 0.000 0.242 131 R C 2.384 178.596 176.300 -0.147 0.000 1.142 131 R CA 1.683 57.728 56.100 -0.092 0.000 0.960 131 R CB -0.558 29.700 30.300 -0.069 0.000 0.858 131 R HN 0.542 nan 8.270 nan 0.000 0.439 132 A N 0.558 123.304 122.820 -0.123 0.000 1.908 132 A HA -0.203 4.115 4.320 -0.002 0.000 0.218 132 A C 2.142 179.618 177.584 -0.180 0.000 1.181 132 A CA 1.562 53.518 52.037 -0.136 0.000 0.627 132 A CB -0.412 18.514 19.000 -0.123 0.000 0.818 132 A HN 0.256 nan 8.150 nan 0.000 0.445 133 M N -1.107 118.378 119.600 -0.191 0.000 2.175 133 M HA -0.126 4.353 4.480 -0.002 0.000 0.264 133 M C 2.284 178.205 176.300 -0.631 0.000 1.063 133 M CA 1.720 56.869 55.300 -0.251 0.000 1.119 133 M CB -0.372 32.208 32.600 -0.034 0.000 1.377 133 M HN 0.477 nan 8.290 nan 0.000 0.415 134 K N 0.780 120.644 120.400 -0.893 0.000 2.020 134 K HA -0.206 4.113 4.320 -0.002 0.000 0.212 134 K C 1.640 177.948 176.600 -0.486 0.000 1.050 134 K CA 1.737 57.402 56.287 -1.036 0.000 0.929 134 K CB -0.071 32.075 32.500 -0.589 0.000 0.714 134 K HN 0.272 nan 8.250 nan 0.000 0.443 135 N N 0.473 118.989 118.700 -0.306 0.000 2.094 135 N HA -0.163 4.576 4.740 -0.002 0.000 0.191 135 N C 1.863 177.279 175.510 -0.157 0.000 1.023 135 N CA 1.474 54.413 53.050 -0.186 0.000 0.857 135 N CB -0.490 37.913 38.487 -0.139 0.000 1.013 135 N HN 0.055 nan 8.380 nan 0.000 0.426 136 V N 1.348 121.161 119.914 -0.168 0.000 2.255 136 V HA -0.108 4.011 4.120 -0.002 0.000 0.243 136 V C 2.483 178.520 176.094 -0.095 0.000 1.038 136 V CA 1.705 63.937 62.300 -0.112 0.000 1.008 136 V CB -1.169 30.598 31.823 -0.095 0.000 0.645 136 V HN 0.283 nan 8.190 nan 0.000 0.449 137 A N -0.592 122.152 122.820 -0.126 0.000 1.917 137 A HA -0.300 4.019 4.320 -0.002 0.000 0.219 137 A C 2.420 179.990 177.584 -0.023 0.000 1.182 137 A CA 2.721 54.733 52.037 -0.042 0.000 0.633 137 A CB -1.080 17.929 19.000 0.014 0.000 0.819 137 A HN 0.467 nan 8.150 nan 0.000 0.448 138 T N -0.089 114.417 114.554 -0.080 0.000 2.915 138 T HA -0.087 4.262 4.350 -0.002 0.000 0.269 138 T C 1.948 176.635 174.700 -0.022 0.000 1.071 138 T CA 1.837 63.916 62.100 -0.036 0.000 1.132 138 T CB -0.423 68.401 68.868 -0.073 0.000 0.878 138 T HN 0.759 nan 8.240 nan 0.000 0.479 139 S N 0.228 115.907 115.700 -0.036 0.000 2.607 139 S HA 0.170 4.639 4.470 -0.002 0.000 0.224 139 S C 1.274 175.869 174.600 -0.009 0.000 0.969 139 S CA 0.195 58.381 58.200 -0.024 0.000 0.927 139 S CB -0.405 62.775 63.200 -0.033 0.000 0.772 139 S HN 0.539 nan 8.310 nan 0.000 0.533 140 L N 0.723 121.947 121.223 0.000 0.000 2.910 140 L HA 0.545 4.883 4.340 -0.002 0.000 0.252 140 L C -0.321 176.562 176.870 0.021 0.000 1.195 140 L CA -0.075 54.771 54.840 0.011 0.000 1.003 140 L CB 0.202 42.269 42.059 0.014 0.000 1.328 140 L HN 0.240 nan 8.230 nan 0.000 0.540 141 L N -1.200 120.037 121.223 0.024 0.000 2.409 141 L HA 0.455 4.794 4.340 -0.002 0.000 0.262 141 L C 0.112 176.999 176.870 0.029 0.000 0.992 141 L CA -0.517 54.343 54.840 0.034 0.000 0.817 141 L CB 2.416 44.507 42.059 0.053 0.000 1.350 141 L HN -0.111 nan 8.230 nan 0.000 0.411 142 S N 0.709 116.427 115.700 0.030 0.000 2.576 142 S HA 0.051 4.519 4.470 -0.002 0.000 0.272 142 S C 1.239 175.860 174.600 0.035 0.000 1.352 142 S CA 0.349 58.566 58.200 0.028 0.000 1.021 142 S CB 1.387 64.603 63.200 0.027 0.000 0.887 142 S HN 0.903 nan 8.310 nan 0.000 0.542 143 G N 1.644 110.462 108.800 0.031 0.000 2.574 143 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.220 143 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.220 143 G C 0.886 175.817 174.900 0.053 0.000 1.173 143 G CA 1.433 46.554 45.100 0.035 0.000 0.772 143 G HN 0.721 nan 8.290 nan 0.000 0.585 144 D N 0.458 120.891 120.400 0.055 0.000 2.117 144 D HA -0.018 4.621 4.640 -0.002 0.000 0.197 144 D C 2.089 178.444 176.300 0.091 0.000 0.987 144 D CA 1.128 55.172 54.000 0.072 0.000 0.829 144 D CB -0.100 40.735 40.800 0.058 0.000 0.961 144 D HN 0.201 nan 8.370 nan 0.000 0.460 145 D N -0.243 120.203 120.400 0.076 0.000 2.194 145 D HA 0.010 4.649 4.640 -0.002 0.000 0.204 145 D C 1.979 178.344 176.300 0.110 0.000 0.964 145 D CA 0.880 54.932 54.000 0.086 0.000 0.846 145 D CB -0.340 40.497 40.800 0.062 0.000 0.962 145 D HN 0.143 nan 8.370 nan 0.000 0.490 146 A N 1.153 124.028 122.820 0.091 0.000 1.902 146 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 146 A C 2.292 179.945 177.584 0.114 0.000 1.181 146 A CA 2.139 54.231 52.037 0.092 0.000 0.623 146 A CB -0.678 18.352 19.000 0.050 0.000 0.818 146 A HN 0.232 nan 8.150 nan 0.000 0.443 147 A N -0.313 122.577 122.820 0.117 0.000 1.858 147 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 147 A C 1.973 179.743 177.584 0.309 0.000 1.190 147 A CA 2.124 54.244 52.037 0.139 0.000 0.617 147 A CB -0.588 18.513 19.000 0.167 0.000 0.827 147 A HN 0.492 nan 8.150 nan 0.000 0.443 148 E N 0.421 120.822 120.200 0.335 0.000 2.097 148 E HA -0.158 4.190 4.350 -0.002 0.000 0.196 148 E C 1.978 178.849 176.600 0.452 0.000 1.000 148 E CA 1.834 58.481 56.400 0.412 0.000 0.804 148 E CB -0.528 29.318 29.700 0.243 0.000 0.740 148 E HN 0.484 nan 8.360 nan 0.000 0.454 149 A N -0.050 122.959 122.820 0.315 0.000 1.898 149 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 149 A C 2.486 180.345 177.584 0.458 0.000 1.181 149 A CA 1.688 53.921 52.037 0.326 0.000 0.620 149 A CB -1.236 17.936 19.000 0.287 0.000 0.819 149 A HN 0.408 nan 8.150 nan 0.000 0.442 150 G N -1.496 107.511 108.800 0.345 0.000 2.448 150 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.219 150 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.219 150 G C 1.318 176.317 174.900 0.165 0.000 1.127 150 G CA 0.952 46.193 45.100 0.235 0.000 0.766 150 G HN 0.453 nan 8.290 nan 0.000 0.552 151 F N -0.473 119.621 119.950 0.240 0.000 2.186 151 F HA 0.028 4.554 4.527 -0.002 0.000 0.299 151 F C 2.380 178.202 175.800 0.036 0.000 1.090 151 F CA 0.947 59.003 58.000 0.093 0.000 1.307 151 F CB -0.212 38.779 39.000 -0.014 0.000 1.019 151 F HN 0.103 nan 8.300 nan 0.000 0.489 152 Y N -1.872 118.586 120.300 0.264 0.000 2.314 152 Y HA -0.121 4.428 4.550 -0.002 0.000 0.293 152 Y C 2.131 178.095 175.900 0.106 0.000 1.129 152 Y CA 0.895 59.083 58.100 0.146 0.000 1.201 152 Y CB -1.022 37.444 38.460 0.010 0.000 0.999 152 Y HN -0.023 nan 8.280 nan 0.000 0.541 153 F N 0.470 120.579 119.950 0.265 0.000 2.113 153 F HA -0.218 4.308 4.527 -0.002 0.000 0.297 153 F C 2.050 177.902 175.800 0.087 0.000 1.103 153 F CA 1.417 59.505 58.000 0.146 0.000 1.248 153 F CB -0.240 38.810 39.000 0.084 0.000 0.999 153 F HN 0.015 nan 8.300 nan 0.000 0.475 154 D N -1.031 119.520 120.400 0.251 0.000 2.218 154 D HA -0.210 4.429 4.640 -0.002 0.000 0.204 154 D C 1.824 178.201 176.300 0.128 0.000 0.976 154 D CA 0.943 55.020 54.000 0.129 0.000 0.853 154 D CB -0.500 40.331 40.800 0.053 0.000 0.939 154 D HN 0.328 nan 8.370 nan 0.000 0.481 155 Y N 1.669 121.998 120.300 0.049 0.000 2.114 155 Y HA -0.160 4.389 4.550 -0.002 0.000 0.284 155 Y C 2.168 178.084 175.900 0.027 0.000 1.143 155 Y CA 1.273 59.384 58.100 0.018 0.000 1.135 155 Y CB -0.569 37.876 38.460 -0.026 0.000 0.980 155 Y HN -0.120 nan 8.280 nan 0.000 0.499 156 L N -0.936 120.193 121.223 -0.156 0.000 2.012 156 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 156 L C 2.447 179.171 176.870 -0.243 0.000 1.073 156 L CA 1.468 56.144 54.840 -0.274 0.000 0.748 156 L CB -0.960 41.061 42.059 -0.063 0.000 0.891 156 L HN 0.139 nan 8.230 nan 0.000 0.431 157 V N 0.417 120.268 119.914 -0.106 0.000 2.317 157 V HA -0.294 3.825 4.120 -0.002 0.000 0.251 157 V C 2.582 178.611 176.094 -0.110 0.000 1.065 157 V CA 2.147 64.395 62.300 -0.086 0.000 1.049 157 V CB -1.269 30.540 31.823 -0.022 0.000 0.651 157 V HN 0.624 nan 8.190 nan 0.000 0.450 158 G N -0.864 107.860 108.800 -0.125 0.000 2.402 158 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.216 158 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.216 158 G C 1.707 176.505 174.900 -0.169 0.000 1.162 158 G CA 0.886 45.918 45.100 -0.113 0.000 0.777 158 G HN 0.630 nan 8.290 nan 0.000 0.539 159 A N 0.274 122.898 122.820 -0.327 0.000 2.014 159 A HA 0.283 4.602 4.320 -0.002 0.000 0.218 159 A C 1.809 179.302 177.584 -0.152 0.000 1.163 159 A CA 0.538 52.402 52.037 -0.288 0.000 0.652 159 A CB -0.219 18.482 19.000 -0.498 0.000 0.808 159 A HN 0.360 nan 8.150 nan 0.000 0.449 160 M N 0.719 120.231 119.600 -0.148 0.000 3.596 160 M HA 0.249 4.728 4.480 -0.002 0.000 0.219 160 M C 0.006 176.269 176.300 -0.061 0.000 1.471 160 M CA 0.490 55.740 55.300 -0.084 0.000 1.644 160 M CB -0.256 32.279 32.600 -0.108 0.000 1.083 160 M HN 0.498 nan 8.290 nan 0.000 0.579 161 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 161 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 161 Q CA 0.000 55.783 55.803 -0.032 0.000 1.022 161 Q CB 0.000 28.714 28.738 -0.041 0.000 1.108 161 Q HN 0.000 nan 8.270 nan 0.000 0.481