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 2qal_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 M N 2.236 121.832 119.600 -0.007 0.000 3.047 2 M HA 0.183 4.663 4.480 0.000 0.000 0.296 2 M C 1.057 177.352 176.300 -0.010 0.000 1.669 2 M CA 0.549 55.843 55.300 -0.009 0.000 1.574 2 M CB -0.938 31.657 32.600 -0.008 0.000 1.656 2 M HN 0.653 nan 8.290 nan 0.000 0.481 3 Q N 0.418 120.211 119.800 -0.012 0.000 2.319 3 Q HA 0.107 4.448 4.340 0.000 0.000 0.202 3 Q C -0.226 175.764 176.000 -0.016 0.000 0.896 3 Q CA 0.183 55.979 55.803 -0.012 0.000 0.942 3 Q CB 0.648 29.380 28.738 -0.011 0.000 1.083 3 Q HN 0.545 nan 8.270 nan 0.000 0.510 4 D N 0.187 120.575 120.400 -0.020 0.000 2.337 4 D HA 0.093 4.733 4.640 0.000 0.000 0.238 4 D C -2.066 174.217 176.300 -0.028 0.000 1.331 4 D CA -1.661 52.323 54.000 -0.027 0.000 0.967 4 D CB 1.449 42.228 40.800 -0.034 0.000 1.382 4 D HN -0.169 nan 8.370 nan 0.000 0.549 5 P HA -0.080 nan 4.420 nan 0.000 0.217 5 P C 1.763 179.043 177.300 -0.032 0.000 1.151 5 P CA 0.195 63.281 63.100 -0.023 0.000 0.828 5 P CB 0.723 32.412 31.700 -0.018 0.000 0.788 6 I N 1.016 121.562 120.570 -0.040 0.000 2.163 6 I HA -0.215 3.955 4.170 0.000 0.000 0.243 6 I C 2.639 178.722 176.117 -0.057 0.000 1.085 6 I CA 1.541 62.809 61.300 -0.052 0.000 1.347 6 I CB -1.929 36.033 38.000 -0.063 0.000 1.044 6 I HN -0.055 nan 8.210 nan 0.000 0.408 7 A N 0.563 123.349 122.820 -0.056 0.000 1.892 7 A HA -0.307 4.014 4.320 0.000 0.000 0.218 7 A C 2.143 179.699 177.584 -0.047 0.000 1.188 7 A CA 2.348 54.351 52.037 -0.057 0.000 0.631 7 A CB -0.908 18.061 19.000 -0.052 0.000 0.822 7 A HN 0.438 nan 8.150 nan 0.000 0.447 8 D N -0.758 119.620 120.400 -0.037 0.000 2.106 8 D HA -0.230 4.410 4.640 0.000 0.000 0.191 8 D C 1.958 178.240 176.300 -0.030 0.000 0.997 8 D CA 1.898 55.881 54.000 -0.028 0.000 0.834 8 D CB -0.317 40.471 40.800 -0.021 0.000 0.956 8 D HN 0.436 nan 8.370 nan 0.000 0.448 9 M N -0.331 119.249 119.600 -0.034 0.000 2.073 9 M HA -0.212 4.268 4.480 0.000 0.000 0.258 9 M C 2.161 178.433 176.300 -0.048 0.000 1.070 9 M CA 1.426 56.704 55.300 -0.037 0.000 1.103 9 M CB -0.183 32.390 32.600 -0.046 0.000 1.321 9 M HN 0.117 nan 8.290 nan 0.000 0.405 10 L N -0.344 120.842 121.223 -0.060 0.000 1.970 10 L HA -0.240 4.100 4.340 0.000 0.000 0.212 10 L C 2.723 179.558 176.870 -0.059 0.000 1.071 10 L CA 2.183 56.980 54.840 -0.072 0.000 0.751 10 L CB -1.590 40.418 42.059 -0.085 0.000 0.889 10 L HN 0.498 nan 8.230 nan 0.000 0.432 11 T N -2.508 112.016 114.554 -0.049 0.000 2.759 11 T HA -0.234 4.116 4.350 0.000 0.000 0.269 11 T C 2.029 176.714 174.700 -0.026 0.000 1.042 11 T CA 0.926 63.005 62.100 -0.036 0.000 1.140 11 T CB -0.375 68.475 68.868 -0.030 0.000 0.864 11 T HN 0.206 nan 8.240 nan 0.000 0.455 12 R N 0.643 121.129 120.500 -0.022 0.000 2.105 12 R HA 0.040 4.380 4.340 0.000 0.000 0.239 12 R C 2.501 178.797 176.300 -0.008 0.000 1.135 12 R CA 1.507 57.601 56.100 -0.010 0.000 0.967 12 R CB -0.602 29.694 30.300 -0.007 0.000 0.861 12 R HN 0.535 nan 8.270 nan 0.000 0.442 13 I N 0.434 120.990 120.570 -0.024 0.000 2.162 13 I HA -0.275 3.895 4.170 0.000 0.000 0.238 13 I C 2.769 178.867 176.117 -0.031 0.000 1.076 13 I CA 1.271 62.553 61.300 -0.030 0.000 1.353 13 I CB -0.423 37.543 38.000 -0.056 0.000 1.063 13 I HN 0.151 nan 8.210 nan 0.000 0.408 14 R N 1.382 121.858 120.500 -0.040 0.000 2.091 14 R HA -0.175 4.165 4.340 0.000 0.000 0.238 14 R C 1.938 178.235 176.300 -0.006 0.000 1.136 14 R CA 1.905 57.986 56.100 -0.032 0.000 0.959 14 R CB -0.613 29.664 30.300 -0.038 0.000 0.856 14 R HN 0.319 nan 8.270 nan 0.000 0.437 15 N N 0.509 119.208 118.700 -0.001 0.000 2.120 15 N HA -0.105 4.636 4.740 0.000 0.000 0.188 15 N C 1.879 177.408 175.510 0.032 0.000 1.024 15 N CA 1.707 54.764 53.050 0.012 0.000 0.852 15 N CB -0.514 37.978 38.487 0.008 0.000 1.003 15 N HN 0.517 nan 8.380 nan 0.000 0.424 16 G N 1.529 110.350 108.800 0.036 0.000 2.404 16 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 16 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 16 G C 1.483 176.453 174.900 0.117 0.000 1.174 16 G CA 0.421 45.563 45.100 0.069 0.000 0.780 16 G HN 0.226 nan 8.290 nan 0.000 0.537 17 Q N 0.643 120.489 119.800 0.075 0.000 2.012 17 Q HA -0.230 4.110 4.340 0.000 0.000 0.211 17 Q C 2.993 179.103 176.000 0.184 0.000 1.009 17 Q CA 1.917 57.770 55.803 0.083 0.000 0.866 17 Q CB -0.963 27.750 28.738 -0.042 0.000 0.945 17 Q HN 0.434 nan 8.270 nan 0.000 0.414 18 A N 0.515 123.395 122.820 0.100 0.000 2.131 18 A HA -0.028 4.292 4.320 0.000 0.000 0.220 18 A C 2.010 179.648 177.584 0.090 0.000 1.158 18 A CA 1.623 53.714 52.037 0.090 0.000 0.665 18 A CB -0.365 18.665 19.000 0.050 0.000 0.795 18 A HN 0.379 nan 8.150 nan 0.000 0.460 19 A N -1.372 121.506 122.820 0.096 0.000 2.275 19 A HA 0.298 4.619 4.320 0.000 0.000 0.212 19 A C 0.869 178.498 177.584 0.074 0.000 1.201 19 A CA 0.727 52.807 52.037 0.071 0.000 0.843 19 A CB -0.328 18.706 19.000 0.058 0.000 0.873 19 A HN 0.517 nan 8.150 nan 0.000 0.492 20 N N -1.000 117.780 118.700 0.133 0.000 2.857 20 N HA -0.162 4.579 4.740 0.000 0.000 0.242 20 N C -0.319 175.194 175.510 0.005 0.000 0.983 20 N CA 1.440 54.505 53.050 0.025 0.000 0.934 20 N CB -1.369 37.075 38.487 -0.070 0.000 1.115 20 N HN 0.551 nan 8.380 nan 0.000 0.593 21 K N 0.801 121.264 120.400 0.106 0.000 2.504 21 K HA 0.096 4.416 4.320 0.000 0.000 0.278 21 K C 1.516 178.200 176.600 0.139 0.000 1.025 21 K CA 0.770 57.112 56.287 0.091 0.000 1.093 21 K CB 0.295 32.851 32.500 0.094 0.000 0.873 21 K HN 0.310 nan 8.250 nan 0.000 0.483 22 A N 3.784 126.646 122.820 0.069 0.000 1.859 22 A HA -0.155 4.165 4.320 0.000 0.000 0.218 22 A C 0.955 178.639 177.584 0.167 0.000 1.209 22 A CA 2.230 54.322 52.037 0.092 0.000 0.639 22 A CB -0.216 18.811 19.000 0.046 0.000 0.835 22 A HN 0.815 nan 8.150 nan 0.000 0.450 23 A N -3.022 119.868 122.820 0.116 0.000 2.524 23 A HA 0.691 5.011 4.320 0.000 0.000 0.286 23 A C -0.795 176.839 177.584 0.083 0.000 1.203 23 A CA 0.180 52.282 52.037 0.108 0.000 0.736 23 A CB 0.892 19.945 19.000 0.088 0.000 1.322 23 A HN 1.348 nan 8.150 nan 0.000 0.424 24 V N -0.325 119.632 119.914 0.071 0.000 3.040 24 V HA 0.874 4.994 4.120 0.000 0.000 0.312 24 V C -0.538 175.585 176.094 0.049 0.000 1.115 24 V CA 0.388 62.720 62.300 0.053 0.000 0.998 24 V CB 2.477 34.326 31.823 0.043 0.000 1.042 24 V HN 1.551 nan 8.190 nan 0.000 0.433 25 T N 3.625 118.203 114.554 0.039 0.000 2.883 25 T HA 0.861 5.211 4.350 0.000 0.000 0.296 25 T C -0.653 174.064 174.700 0.028 0.000 1.117 25 T CA -0.642 61.480 62.100 0.037 0.000 1.006 25 T CB 1.835 70.724 68.868 0.034 0.000 1.191 25 T HN 1.513 nan 8.240 nan 0.000 0.508 26 M N -1.466 118.150 119.600 0.028 0.000 3.043 26 M HA 0.418 4.898 4.480 0.000 0.000 0.264 26 M C -3.395 172.918 176.300 0.021 0.000 0.969 26 M CA -1.636 53.676 55.300 0.019 0.000 0.785 26 M CB 1.310 33.917 32.600 0.012 0.000 1.634 26 M HN 0.397 nan 8.290 nan 0.000 0.560 27 P HA 0.130 nan 4.420 nan 0.000 0.271 27 P C -0.114 177.196 177.300 0.018 0.000 1.233 27 P CA 0.364 63.474 63.100 0.016 0.000 0.764 27 P CB 0.789 32.495 31.700 0.010 0.000 0.825 28 S N 2.956 118.671 115.700 0.026 0.000 2.641 28 S HA 0.610 5.080 4.470 0.000 0.000 0.261 28 S C 0.101 174.714 174.600 0.022 0.000 1.257 28 S CA -0.229 57.990 58.200 0.031 0.000 0.983 28 S CB 0.161 63.392 63.200 0.052 0.000 0.990 28 S HN 0.710 nan 8.310 nan 0.000 0.572 29 S N -1.255 114.458 115.700 0.022 0.000 2.608 29 S HA 0.361 4.832 4.470 0.000 0.000 0.285 29 S C 0.121 174.730 174.600 0.015 0.000 1.108 29 S CA -0.996 57.213 58.200 0.015 0.000 0.858 29 S CB 0.871 64.074 63.200 0.005 0.000 1.077 29 S HN 0.738 nan 8.310 nan 0.000 0.450 30 K N -0.100 120.310 120.400 0.016 0.000 2.044 30 K HA -0.252 4.069 4.320 0.000 0.000 0.224 30 K C 1.825 178.428 176.600 0.005 0.000 1.056 30 K CA 2.260 58.556 56.287 0.016 0.000 0.962 30 K CB -0.540 31.968 32.500 0.013 0.000 0.730 30 K HN 0.523 nan 8.250 nan 0.000 0.453 31 L N 1.828 123.048 121.223 -0.005 0.000 1.989 31 L HA -0.203 4.137 4.340 0.000 0.000 0.211 31 L C 1.971 178.821 176.870 -0.034 0.000 1.071 31 L CA 1.841 56.669 54.840 -0.019 0.000 0.749 31 L CB -0.445 41.600 42.059 -0.022 0.000 0.890 31 L HN 0.114 nan 8.230 nan 0.000 0.431 32 K N -1.050 119.331 120.400 -0.031 0.000 2.089 32 K HA -0.196 4.125 4.320 0.000 0.000 0.210 32 K C 1.891 178.446 176.600 -0.074 0.000 1.048 32 K CA 1.878 58.137 56.287 -0.046 0.000 0.926 32 K CB -0.484 32.002 32.500 -0.024 0.000 0.714 32 K HN 0.318 nan 8.250 nan 0.000 0.448 33 V N 1.287 121.177 119.914 -0.039 0.000 2.237 33 V HA -0.283 3.837 4.120 0.000 0.000 0.245 33 V C 2.451 178.471 176.094 -0.124 0.000 1.046 33 V CA 2.060 64.334 62.300 -0.044 0.000 1.007 33 V CB -0.972 30.894 31.823 0.071 0.000 0.638 33 V HN 0.369 nan 8.190 nan 0.000 0.445 34 A N 0.292 123.076 122.820 -0.061 0.000 1.903 34 A HA -0.246 4.074 4.320 0.000 0.000 0.219 34 A C 2.187 179.707 177.584 -0.106 0.000 1.191 34 A CA 2.481 54.482 52.037 -0.060 0.000 0.638 34 A CB -0.696 18.286 19.000 -0.030 0.000 0.823 34 A HN 0.563 nan 8.150 nan 0.000 0.451 35 I N -0.427 120.073 120.570 -0.116 0.000 2.142 35 I HA -0.259 3.911 4.170 0.000 0.000 0.240 35 I C 2.978 178.978 176.117 -0.195 0.000 1.078 35 I CA 1.138 62.363 61.300 -0.125 0.000 1.343 35 I CB -0.589 37.346 38.000 -0.109 0.000 1.046 35 I HN 0.340 nan 8.210 nan 0.000 0.405 36 A N 0.951 123.590 122.820 -0.302 0.000 1.940 36 A HA -0.271 4.049 4.320 0.000 0.000 0.219 36 A C 2.217 179.385 177.584 -0.693 0.000 1.176 36 A CA 2.147 53.882 52.037 -0.504 0.000 0.631 36 A CB -0.987 17.600 19.000 -0.688 0.000 0.814 36 A HN 0.561 nan 8.150 nan 0.000 0.446 37 N N 0.306 118.629 118.700 -0.628 0.000 2.058 37 N HA -0.144 4.596 4.740 0.000 0.000 0.191 37 N C 1.733 177.170 175.510 -0.121 0.000 1.037 37 N CA 2.059 54.900 53.050 -0.347 0.000 0.848 37 N CB -0.204 38.227 38.487 -0.093 0.000 1.021 37 N HN 0.233 nan 8.380 nan 0.000 0.422 38 V N 2.123 121.985 119.914 -0.087 0.000 2.392 38 V HA -0.209 3.911 4.120 0.000 0.000 0.249 38 V C 2.514 178.628 176.094 0.034 0.000 1.059 38 V CA 1.181 63.473 62.300 -0.012 0.000 1.051 38 V CB -0.522 31.296 31.823 -0.008 0.000 0.658 38 V HN 0.314 nan 8.190 nan 0.000 0.455 39 L N -0.247 120.976 121.223 -0.001 0.000 2.191 39 L HA -0.182 4.159 4.340 0.000 0.000 0.212 39 L C 2.510 179.455 176.870 0.125 0.000 1.103 39 L CA 1.783 56.684 54.840 0.103 0.000 0.769 39 L CB -0.485 41.569 42.059 -0.008 0.000 0.908 39 L HN 0.359 nan 8.230 nan 0.000 0.438 40 K N -0.065 120.361 120.400 0.043 0.000 2.099 40 K HA -0.080 4.240 4.320 0.000 0.000 0.203 40 K C 1.916 178.550 176.600 0.058 0.000 1.047 40 K CA 0.535 56.875 56.287 0.087 0.000 0.963 40 K CB 0.187 32.801 32.500 0.190 0.000 0.759 40 K HN 0.112 nan 8.250 nan 0.000 0.451 41 E N 0.932 121.164 120.200 0.053 0.000 2.267 41 E HA -0.174 4.176 4.350 0.000 0.000 0.197 41 E C 1.281 177.874 176.600 -0.012 0.000 0.998 41 E CA 0.913 57.331 56.400 0.029 0.000 0.830 41 E CB 0.114 29.833 29.700 0.033 0.000 0.751 41 E HN 0.380 nan 8.360 nan 0.000 0.491 42 E N -0.395 119.796 120.200 -0.015 0.000 2.472 42 E HA 0.103 4.454 4.350 0.000 0.000 0.196 42 E C 0.883 177.289 176.600 -0.322 0.000 1.033 42 E CA 0.455 56.790 56.400 -0.109 0.000 0.886 42 E CB 0.597 30.307 29.700 0.016 0.000 0.944 42 E HN 0.310 nan 8.360 nan 0.000 0.492 43 G N 1.254 109.924 108.800 -0.216 0.000 2.248 43 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 43 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 43 G C 0.238 174.914 174.900 -0.374 0.000 1.085 43 G CA 0.161 45.101 45.100 -0.266 0.000 0.845 43 G HN 0.231 nan 8.290 nan 0.000 0.494 44 F N -0.356 119.572 119.950 -0.036 0.000 2.712 44 F HA 0.407 4.934 4.527 0.000 0.000 0.297 44 F C 1.453 177.223 175.800 -0.051 0.000 1.114 44 F CA 0.344 58.314 58.000 -0.050 0.000 1.305 44 F CB 0.481 39.449 39.000 -0.053 0.000 1.086 44 F HN 0.411 nan 8.300 nan 0.000 0.599 45 I N -3.896 116.757 120.570 0.138 0.000 2.619 45 I HA 0.435 4.606 4.170 0.000 0.000 0.292 45 I C 0.961 177.135 176.117 0.096 0.000 1.100 45 I CA -0.842 60.515 61.300 0.095 0.000 1.043 45 I CB 1.878 39.934 38.000 0.093 0.000 1.239 45 I HN -0.282 nan 8.210 nan 0.000 0.420 46 E N 2.476 122.732 120.200 0.093 0.000 2.035 46 E HA -0.194 4.156 4.350 0.000 0.000 0.204 46 E C -0.059 176.608 176.600 0.112 0.000 1.025 46 E CA 2.097 58.552 56.400 0.092 0.000 0.835 46 E CB 0.093 29.851 29.700 0.097 0.000 0.764 46 E HN 0.913 nan 8.360 nan 0.000 0.457 47 D N -3.280 117.210 120.400 0.149 0.000 3.145 47 D HA 0.365 5.005 4.640 0.000 0.000 0.345 47 D C -1.623 174.874 176.300 0.328 0.000 1.391 47 D CA -0.451 53.666 54.000 0.195 0.000 0.930 47 D CB 0.877 41.713 40.800 0.061 0.000 1.451 47 D HN -0.040 nan 8.370 nan 0.000 0.555 48 F N -1.183 118.781 119.950 0.023 0.000 2.680 48 F HA 0.677 5.204 4.527 0.000 0.000 0.315 48 F C -1.682 174.128 175.800 0.017 0.000 1.099 48 F CA -0.972 57.041 58.000 0.021 0.000 1.033 48 F CB 0.657 39.669 39.000 0.020 0.000 1.285 48 F HN 0.292 nan 8.300 nan 0.000 0.457 49 K N 1.641 122.027 120.400 -0.023 0.000 2.433 49 K HA 0.854 5.174 4.320 0.000 0.000 0.252 49 K C -2.135 174.484 176.600 0.032 0.000 1.015 49 K CA -0.939 55.287 56.287 -0.102 0.000 0.860 49 K CB 2.484 34.941 32.500 -0.072 0.000 1.359 49 K HN 1.069 nan 8.250 nan 0.000 0.452 50 V N 2.371 122.289 119.914 0.007 0.000 2.385 50 V HA 0.395 4.515 4.120 0.000 0.000 0.277 50 V C -0.642 175.463 176.094 0.018 0.000 1.012 50 V CA -0.367 61.959 62.300 0.042 0.000 0.832 50 V CB 0.804 32.664 31.823 0.063 0.000 1.028 50 V HN 0.866 nan 8.190 nan 0.000 0.436 51 E N 4.211 124.423 120.200 0.019 0.000 2.385 51 E HA 0.631 4.981 4.350 0.000 0.000 0.254 51 E C 0.416 177.024 176.600 0.014 0.000 1.228 51 E CA 0.556 56.963 56.400 0.012 0.000 0.956 51 E CB 1.540 31.248 29.700 0.012 0.000 1.116 51 E HN 1.443 nan 8.360 nan 0.000 0.507 52 G N 1.011 109.817 108.800 0.010 0.000 2.731 52 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 52 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 52 G C -0.199 174.707 174.900 0.009 0.000 1.395 52 G CA -0.021 45.085 45.100 0.010 0.000 0.870 52 G HN 0.647 nan 8.290 nan 0.000 0.591 53 D N -0.329 120.075 120.400 0.008 0.000 3.161 53 D HA 0.036 4.676 4.640 0.000 0.000 0.287 53 D C 2.335 178.640 176.300 0.008 0.000 1.343 53 D CA 1.086 55.091 54.000 0.007 0.000 1.070 53 D CB -0.120 40.683 40.800 0.005 0.000 1.188 53 D HN 0.539 nan 8.370 nan 0.000 0.409 54 T N 0.407 114.965 114.554 0.007 0.000 2.985 54 T HA -0.020 4.330 4.350 0.000 0.000 0.266 54 T C 0.530 175.235 174.700 0.008 0.000 1.076 54 T CA 0.794 62.899 62.100 0.007 0.000 1.135 54 T CB 0.137 69.009 68.868 0.006 0.000 0.890 54 T HN -0.177 nan 8.240 nan 0.000 0.480 55 K N 3.202 123.607 120.400 0.009 0.000 2.527 55 K HA 0.342 4.662 4.320 0.000 0.000 0.240 55 K C -2.840 173.767 176.600 0.013 0.000 0.989 55 K CA -1.994 54.299 56.287 0.010 0.000 0.985 55 K CB 1.786 34.291 32.500 0.009 0.000 1.221 55 K HN 0.305 nan 8.250 nan 0.000 0.458 56 P HA 0.129 nan 4.420 nan 0.000 0.271 56 P C -0.362 176.952 177.300 0.023 0.000 1.220 56 P CA 0.013 63.125 63.100 0.021 0.000 0.768 56 P CB 1.203 32.916 31.700 0.023 0.000 0.848 57 E N 2.653 122.869 120.200 0.027 0.000 2.469 57 E HA 0.701 5.051 4.350 0.000 0.000 0.246 57 E C -1.191 175.437 176.600 0.046 0.000 0.969 57 E CA -0.954 55.465 56.400 0.031 0.000 0.881 57 E CB 0.988 30.704 29.700 0.027 0.000 1.320 57 E HN 0.354 nan 8.360 nan 0.000 0.421 58 L N 1.493 122.749 121.223 0.054 0.000 2.564 58 L HA 0.276 4.616 4.340 0.000 0.000 0.259 58 L C -1.345 175.578 176.870 0.089 0.000 1.101 58 L CA -0.136 54.755 54.840 0.085 0.000 0.900 58 L CB 0.892 43.001 42.059 0.083 0.000 1.110 58 L HN 0.522 nan 8.230 nan 0.000 0.468 59 E N 4.072 124.322 120.200 0.085 0.000 1.800 59 E HA 0.052 4.402 4.350 0.000 0.000 0.262 59 E C -0.420 176.252 176.600 0.120 0.000 1.219 59 E CA -0.219 56.227 56.400 0.077 0.000 1.051 59 E CB 0.343 30.072 29.700 0.048 0.000 1.074 59 E HN 0.229 nan 8.360 nan 0.000 0.433 60 L N 3.416 124.711 121.223 0.120 0.000 2.261 60 L HA 0.140 4.480 4.340 0.000 0.000 0.289 60 L C 0.010 176.948 176.870 0.113 0.000 1.059 60 L CA -0.199 54.727 54.840 0.142 0.000 0.816 60 L CB 0.767 42.882 42.059 0.094 0.000 1.191 60 L HN 0.270 nan 8.230 nan 0.000 0.431 61 T N 3.155 117.787 114.554 0.129 0.000 2.780 61 T HA 0.503 4.854 4.350 0.000 0.000 0.294 61 T C 0.206 174.970 174.700 0.108 0.000 0.949 61 T CA -0.777 61.392 62.100 0.115 0.000 1.074 61 T CB 0.736 69.670 68.868 0.109 0.000 0.910 61 T HN 0.376 nan 8.240 nan 0.000 0.501 62 L N 2.385 123.676 121.223 0.114 0.000 2.456 62 L HA 0.536 4.876 4.340 0.000 0.000 0.257 62 L C 0.501 177.402 176.870 0.050 0.000 1.162 62 L CA 0.052 54.917 54.840 0.042 0.000 0.808 62 L CB 0.787 42.855 42.059 0.016 0.000 1.136 62 L HN 0.767 nan 8.230 nan 0.000 0.466 63 K N 0.893 121.218 120.400 -0.125 0.000 2.324 63 K HA 0.499 4.819 4.320 0.000 0.000 0.253 63 K C -1.973 174.494 176.600 -0.221 0.000 0.932 63 K CA -0.573 55.699 56.287 -0.025 0.000 0.799 63 K CB 1.187 33.702 32.500 0.025 0.000 1.154 63 K HN 0.374 nan 8.250 nan 0.000 0.425 64 Y N 4.037 124.402 120.300 0.109 0.000 2.329 64 Y HA 0.198 4.748 4.550 0.000 0.000 0.328 64 Y C 0.307 176.316 175.900 0.183 0.000 0.992 64 Y CA -1.026 57.148 58.100 0.124 0.000 1.151 64 Y CB 0.943 39.450 38.460 0.078 0.000 1.150 64 Y HN 0.606 nan 8.280 nan 0.000 0.450 65 F N 2.101 122.131 119.950 0.134 0.000 2.000 65 F HA 0.004 4.532 4.527 0.000 0.000 0.294 65 F C 1.221 177.074 175.800 0.088 0.000 1.312 65 F CA 1.076 59.127 58.000 0.084 0.000 1.152 65 F CB -0.281 38.749 39.000 0.049 0.000 0.959 65 F HN 0.572 nan 8.300 nan 0.000 0.500 66 Q N -0.577 118.938 119.800 -0.474 0.000 2.860 66 Q HA 0.238 4.578 4.340 0.000 0.000 0.207 66 Q C 1.440 177.356 176.000 -0.140 0.000 1.139 66 Q CA 0.210 55.714 55.803 -0.498 0.000 0.661 66 Q CB -0.866 27.488 28.738 -0.639 0.000 4.670 66 Q HN 0.603 nan 8.270 nan 0.000 0.380 67 G N 0.112 108.842 108.800 -0.117 0.000 3.186 67 G HA2 0.014 3.974 3.960 0.000 0.000 0.214 67 G HA3 0.014 3.974 3.960 0.000 0.000 0.214 67 G C 0.035 174.948 174.900 0.021 0.000 1.222 67 G CA 0.397 45.472 45.100 -0.041 0.000 0.921 67 G HN 0.026 nan 8.290 nan 0.000 0.504 68 K N -1.074 119.366 120.400 0.068 0.000 2.399 68 K HA 0.763 5.083 4.320 0.000 0.000 0.260 68 K C -0.640 176.107 176.600 0.245 0.000 1.049 68 K CA -0.568 55.800 56.287 0.135 0.000 0.890 68 K CB 1.494 34.055 32.500 0.103 0.000 1.430 68 K HN -0.005 nan 8.250 nan 0.000 0.459 69 A N 0.496 123.443 122.820 0.212 0.000 2.306 69 A HA 0.435 4.755 4.320 0.000 0.000 0.330 69 A C 0.614 178.235 177.584 0.061 0.000 1.146 69 A CA -0.563 51.533 52.037 0.099 0.000 0.827 69 A CB 0.986 19.976 19.000 -0.017 0.000 1.178 69 A HN 0.416 nan 8.150 nan 0.000 0.490 70 V N 1.325 121.238 119.914 -0.001 0.000 2.270 70 V HA -0.119 4.001 4.120 0.000 0.000 0.245 70 V C 1.159 177.324 176.094 0.118 0.000 1.043 70 V CA 1.512 63.863 62.300 0.085 0.000 1.014 70 V CB -0.481 31.390 31.823 0.080 0.000 0.645 70 V HN 0.565 nan 8.190 nan 0.000 0.447 71 V N 3.618 123.559 119.914 0.044 0.000 2.324 71 V HA 0.034 4.154 4.120 0.000 0.000 0.244 71 V C 1.678 177.765 176.094 -0.010 0.000 1.144 71 V CA 0.270 62.569 62.300 -0.002 0.000 1.158 71 V CB -0.070 31.700 31.823 -0.089 0.000 1.254 71 V HN 0.692 nan 8.190 nan 0.000 0.492 72 E N 1.964 122.180 120.200 0.026 0.000 2.358 72 E HA -0.007 4.343 4.350 0.000 0.000 0.195 72 E C 0.608 177.209 176.600 0.001 0.000 1.010 72 E CA 0.412 56.828 56.400 0.026 0.000 0.856 72 E CB 0.592 30.321 29.700 0.049 0.000 0.795 72 E HN 0.519 nan 8.360 nan 0.000 0.504 73 S N -0.459 115.224 115.700 -0.028 0.000 2.582 73 S HA 0.528 4.998 4.470 0.000 0.000 0.287 73 S C -1.741 172.808 174.600 -0.085 0.000 1.146 73 S CA -0.806 57.371 58.200 -0.039 0.000 0.941 73 S CB 0.582 63.775 63.200 -0.012 0.000 1.115 73 S HN 0.312 nan 8.310 nan 0.000 0.458 74 I N 3.704 124.223 120.570 -0.085 0.000 2.590 74 I HA 0.509 4.679 4.170 0.000 0.000 0.283 74 I C -1.757 174.308 176.117 -0.087 0.000 1.154 74 I CA -0.145 61.087 61.300 -0.115 0.000 1.067 74 I CB 1.511 39.412 38.000 -0.166 0.000 1.243 74 I HN 0.607 nan 8.210 nan 0.000 0.451 75 Q N 4.861 124.613 119.800 -0.079 0.000 2.413 75 Q HA 0.549 4.889 4.340 0.000 0.000 0.276 75 Q C -0.748 175.158 176.000 -0.157 0.000 1.099 75 Q CA -0.652 55.093 55.803 -0.096 0.000 0.814 75 Q CB 2.326 31.020 28.738 -0.073 0.000 1.379 75 Q HN 0.658 nan 8.270 nan 0.000 0.436 76 R N 0.489 120.895 120.500 -0.156 0.000 2.582 76 R HA 0.463 4.803 4.340 0.000 0.000 0.271 76 R C -0.500 175.637 176.300 -0.271 0.000 1.078 76 R CA 0.090 56.075 56.100 -0.192 0.000 1.127 76 R CB 0.403 30.620 30.300 -0.138 0.000 1.038 76 R HN 0.528 nan 8.270 nan 0.000 0.500 77 V N 0.886 120.605 119.914 -0.325 0.000 3.671 77 V HA 0.115 4.235 4.120 0.000 0.000 0.202 77 V C 0.347 176.295 176.094 -0.243 0.000 1.188 77 V CA 0.545 62.614 62.300 -0.384 0.000 1.325 77 V CB 0.385 31.812 31.823 -0.661 0.000 1.470 77 V HN 0.798 nan 8.190 nan 0.000 0.520 78 S N 3.356 118.918 115.700 -0.231 0.000 4.120 78 S HA 0.154 4.624 4.470 0.000 0.000 0.215 78 S C 0.573 175.079 174.600 -0.157 0.000 1.347 78 S CA -0.451 57.631 58.200 -0.197 0.000 0.889 78 S CB -0.930 62.119 63.200 -0.252 0.000 1.585 78 S HN 0.467 nan 8.310 nan 0.000 0.447 79 R N 2.788 123.213 120.500 -0.124 0.000 2.583 79 R HA 0.531 4.872 4.340 0.000 0.000 0.268 79 R C -2.571 173.689 176.300 -0.066 0.000 1.101 79 R CA -1.684 54.361 56.100 -0.092 0.000 1.180 79 R CB -0.448 29.803 30.300 -0.081 0.000 1.128 79 R HN 0.219 nan 8.270 nan 0.000 0.568 80 P HA -0.006 nan 4.420 nan 0.000 0.275 80 P C 0.333 177.621 177.300 -0.019 0.000 1.270 80 P CA 0.601 63.684 63.100 -0.027 0.000 0.791 80 P CB 0.106 31.793 31.700 -0.022 0.000 1.089 81 G N -0.823 107.974 108.800 -0.006 0.000 2.225 81 G HA2 -0.216 3.745 3.960 0.000 0.000 0.272 81 G HA3 -0.216 3.745 3.960 0.000 0.000 0.272 81 G C 0.135 175.035 174.900 -0.001 0.000 0.996 81 G CA 0.518 45.617 45.100 -0.002 0.000 0.710 81 G HN 0.659 nan 8.290 nan 0.000 0.522 82 L N -0.518 120.704 121.223 -0.002 0.000 2.511 82 L HA 0.240 4.580 4.340 0.000 0.000 0.247 82 L C -0.218 176.646 176.870 -0.011 0.000 1.180 82 L CA -0.547 54.293 54.840 -0.000 0.000 0.919 82 L CB -0.051 42.000 42.059 -0.014 0.000 1.095 82 L HN 0.102 nan 8.230 nan 0.000 0.534 83 R N 1.928 122.443 120.500 0.025 0.000 2.615 83 R HA 0.626 4.967 4.340 0.000 0.000 0.270 83 R C -0.390 175.898 176.300 -0.020 0.000 1.081 83 R CA -0.267 55.828 56.100 -0.008 0.000 1.154 83 R CB 1.209 31.604 30.300 0.159 0.000 1.063 83 R HN 0.503 nan 8.270 nan 0.000 0.519 84 I N 2.097 122.525 120.570 -0.236 0.000 2.548 84 I HA 0.262 4.432 4.170 0.000 0.000 0.287 84 I C -1.267 174.646 176.117 -0.339 0.000 1.103 84 I CA -0.671 60.541 61.300 -0.146 0.000 1.049 84 I CB 1.469 39.400 38.000 -0.115 0.000 1.232 84 I HN 0.347 nan 8.210 nan 0.000 0.429 85 Y N 5.447 125.748 120.300 0.003 0.000 2.391 85 Y HA 0.601 5.151 4.550 0.000 0.000 0.341 85 Y C -0.010 175.897 175.900 0.013 0.000 0.965 85 Y CA -0.978 57.126 58.100 0.007 0.000 1.067 85 Y CB 1.662 40.124 38.460 0.003 0.000 1.199 85 Y HN 0.307 nan 8.280 nan 0.000 0.450 86 K N 2.187 122.671 120.400 0.139 0.000 2.313 86 K HA 0.642 4.963 4.320 0.000 0.000 0.235 86 K C -0.511 176.138 176.600 0.082 0.000 1.035 86 K CA -1.095 55.247 56.287 0.093 0.000 0.868 86 K CB 2.108 34.647 32.500 0.065 0.000 1.232 86 K HN 0.692 nan 8.250 nan 0.000 0.459 87 R N 0.795 121.329 120.500 0.056 0.000 2.828 87 R HA 0.221 4.561 4.340 0.000 0.000 0.264 87 R C 1.454 177.773 176.300 0.032 0.000 1.022 87 R CA -0.704 55.421 56.100 0.042 0.000 1.021 87 R CB 1.194 31.514 30.300 0.032 0.000 1.163 87 R HN 0.612 nan 8.270 nan 0.000 0.494 88 K N 0.679 121.095 120.400 0.026 0.000 2.107 88 K HA -0.211 4.109 4.320 0.000 0.000 0.211 88 K C 0.254 176.863 176.600 0.015 0.000 1.049 88 K CA 2.143 58.442 56.287 0.019 0.000 0.927 88 K CB -0.216 32.293 32.500 0.015 0.000 0.714 88 K HN 0.642 nan 8.250 nan 0.000 0.452 89 D N 0.114 120.523 120.400 0.014 0.000 3.071 89 D HA 0.111 4.751 4.640 0.000 0.000 0.259 89 D C 0.451 176.759 176.300 0.012 0.000 1.331 89 D CA -0.174 53.833 54.000 0.010 0.000 0.861 89 D CB 1.130 41.935 40.800 0.008 0.000 1.059 89 D HN 0.430 nan 8.370 nan 0.000 0.486 90 E N -0.382 119.828 120.200 0.016 0.000 2.640 90 E HA 0.184 4.534 4.350 0.000 0.000 0.197 90 E C 0.253 176.864 176.600 0.019 0.000 0.925 90 E CA -0.184 56.228 56.400 0.020 0.000 1.604 90 E CB 0.062 29.781 29.700 0.031 0.000 1.769 90 E HN 0.189 nan 8.360 nan 0.000 0.965 91 L N 4.816 126.051 121.223 0.019 0.000 2.747 91 L HA 0.021 4.362 4.340 0.000 0.000 0.286 91 L C -1.744 175.120 176.870 -0.010 0.000 1.216 91 L CA -0.576 54.274 54.840 0.016 0.000 0.930 91 L CB -0.615 41.451 42.059 0.012 0.000 1.216 91 L HN 0.168 nan 8.230 nan 0.000 0.486 92 P HA 0.056 nan 4.420 nan 0.000 0.271 92 P C -0.870 176.333 177.300 -0.162 0.000 1.218 92 P CA -0.356 62.681 63.100 -0.106 0.000 0.780 92 P CB 0.891 32.496 31.700 -0.158 0.000 0.901 93 K N 2.096 122.397 120.400 -0.165 0.000 2.357 93 K HA 0.277 4.597 4.320 0.000 0.000 0.251 93 K C -0.545 175.939 176.600 -0.194 0.000 1.069 93 K CA -0.714 55.488 56.287 -0.142 0.000 0.994 93 K CB 0.363 32.812 32.500 -0.085 0.000 1.411 93 K HN 0.212 nan 8.250 nan 0.000 0.450 94 V N 5.448 125.217 119.914 -0.243 0.000 2.617 94 V HA -0.114 4.006 4.120 0.000 0.000 0.304 94 V C 1.153 177.179 176.094 -0.114 0.000 1.040 94 V CA 0.524 62.678 62.300 -0.243 0.000 1.149 94 V CB 0.334 32.038 31.823 -0.198 0.000 0.914 94 V HN 1.002 nan 8.190 nan 0.000 0.487 95 M N 4.888 124.431 119.600 -0.094 0.000 2.175 95 M HA -0.328 4.153 4.480 0.000 0.000 0.192 95 M C 0.957 177.236 176.300 -0.036 0.000 0.473 95 M CA 0.856 56.130 55.300 -0.043 0.000 0.414 95 M CB -1.056 31.538 32.600 -0.010 0.000 1.069 95 M HN 1.651 nan 8.290 nan 0.000 0.933 96 A N -1.405 121.385 122.820 -0.049 0.000 2.869 96 A HA -0.135 4.185 4.320 0.000 0.000 0.272 96 A C 1.995 179.560 177.584 -0.032 0.000 1.332 96 A CA 2.407 54.421 52.037 -0.038 0.000 0.939 96 A CB -2.244 16.741 19.000 -0.025 0.000 1.018 96 A HN 2.319 nan 8.150 nan 0.000 0.696 97 G N -2.990 105.789 108.800 -0.034 0.000 2.428 97 G HA2 -0.170 3.790 3.960 0.000 0.000 0.199 97 G HA3 -0.170 3.790 3.960 0.000 0.000 0.199 97 G C 0.741 175.635 174.900 -0.009 0.000 1.005 97 G CA 0.325 45.411 45.100 -0.023 0.000 0.671 97 G HN 1.046 nan 8.290 nan 0.000 0.485 98 L N 1.559 122.780 121.223 -0.004 0.000 2.549 98 L HA 0.359 4.699 4.340 0.000 0.000 0.229 98 L C 1.646 178.546 176.870 0.050 0.000 1.158 98 L CA 0.887 55.733 54.840 0.010 0.000 0.842 98 L CB -0.529 41.535 42.059 0.009 0.000 0.952 98 L HN 0.453 nan 8.230 nan 0.000 0.452 99 G N 0.205 109.033 108.800 0.047 0.000 3.013 99 G HA2 0.681 4.641 3.960 0.000 0.000 0.278 99 G HA3 0.681 4.641 3.960 0.000 0.000 0.278 99 G C -1.108 173.844 174.900 0.087 0.000 1.353 99 G CA -0.483 44.677 45.100 0.099 0.000 1.043 99 G HN 0.043 nan 8.290 nan 0.000 0.523 100 I N -3.422 117.212 120.570 0.107 0.000 2.969 100 I HA 0.878 5.048 4.170 0.000 0.000 0.307 100 I C -0.367 175.775 176.117 0.043 0.000 1.149 100 I CA -1.474 59.877 61.300 0.085 0.000 1.008 100 I CB 2.565 40.677 38.000 0.187 0.000 1.232 100 I HN 0.731 nan 8.210 nan 0.000 0.435 101 A N 4.193 127.041 122.820 0.047 0.000 2.466 101 A HA 0.692 5.012 4.320 0.000 0.000 0.291 101 A C -0.716 176.919 177.584 0.086 0.000 1.234 101 A CA -0.672 51.435 52.037 0.118 0.000 0.752 101 A CB 0.714 19.766 19.000 0.087 0.000 1.153 101 A HN 0.659 nan 8.150 nan 0.000 0.458 102 V N 2.854 122.804 119.914 0.061 0.000 2.450 102 V HA 0.210 4.330 4.120 0.000 0.000 0.281 102 V C 0.111 176.212 176.094 0.011 0.000 1.019 102 V CA 0.152 62.463 62.300 0.019 0.000 1.062 102 V CB 0.492 32.304 31.823 -0.018 0.000 0.979 102 V HN 0.537 nan 8.190 nan 0.000 0.477 103 V N 4.260 124.180 119.914 0.010 0.000 2.531 103 V HA 0.335 4.456 4.120 0.000 0.000 0.301 103 V C 0.246 176.336 176.094 -0.006 0.000 1.034 103 V CA -0.406 61.894 62.300 -0.000 0.000 0.865 103 V CB 2.066 33.900 31.823 0.018 0.000 0.995 103 V HN 0.853 nan 8.190 nan 0.000 0.424 104 S N 4.190 119.878 115.700 -0.020 0.000 2.430 104 S HA 0.412 4.883 4.470 0.000 0.000 0.282 104 S C 0.340 174.948 174.600 0.013 0.000 1.186 104 S CA -0.124 58.071 58.200 -0.009 0.000 1.060 104 S CB 0.102 63.290 63.200 -0.019 0.000 0.966 104 S HN 1.030 nan 8.310 nan 0.000 0.501 105 T N 1.757 116.322 114.554 0.019 0.000 2.948 105 T HA 0.407 4.757 4.350 0.000 0.000 0.285 105 T C 1.129 175.847 174.700 0.030 0.000 1.019 105 T CA -0.556 61.562 62.100 0.030 0.000 1.013 105 T CB 1.255 70.138 68.868 0.025 0.000 1.117 105 T HN 0.417 nan 8.240 nan 0.000 0.533 106 S N -0.446 115.274 115.700 0.033 0.000 2.595 106 S HA -0.004 4.466 4.470 0.000 0.000 0.235 106 S C 1.335 175.947 174.600 0.021 0.000 0.974 106 S CA 0.534 58.751 58.200 0.028 0.000 0.942 106 S CB -0.572 62.644 63.200 0.027 0.000 0.766 106 S HN 0.576 nan 8.310 nan 0.000 0.536 107 K N 0.350 120.761 120.400 0.020 0.000 2.355 107 K HA 0.352 4.673 4.320 0.000 0.000 0.198 107 K C 0.836 177.445 176.600 0.016 0.000 1.039 107 K CA 0.600 56.897 56.287 0.016 0.000 1.075 107 K CB 0.953 33.462 32.500 0.015 0.000 0.870 107 K HN 0.413 nan 8.250 nan 0.000 0.540 108 G N -0.003 108.807 108.800 0.016 0.000 2.361 108 G HA2 -0.085 3.875 3.960 0.000 0.000 0.331 108 G HA3 -0.085 3.875 3.960 0.000 0.000 0.331 108 G C -1.450 173.456 174.900 0.009 0.000 1.324 108 G CA -0.956 44.152 45.100 0.013 0.000 0.984 108 G HN -0.179 nan 8.290 nan 0.000 0.586 109 V N 2.143 122.059 119.914 0.004 0.000 2.322 109 V HA 0.500 4.620 4.120 0.000 0.000 0.258 109 V C 1.069 177.162 176.094 -0.001 0.000 1.074 109 V CA 0.394 62.692 62.300 -0.003 0.000 0.909 109 V CB -0.207 31.607 31.823 -0.015 0.000 1.090 109 V HN 0.795 nan 8.190 nan 0.000 0.486 110 M N 2.771 122.374 119.600 0.005 0.000 2.840 110 M HA 0.741 5.221 4.480 0.000 0.000 0.283 110 M C 0.243 176.551 176.300 0.013 0.000 1.136 110 M CA -0.637 54.669 55.300 0.010 0.000 0.857 110 M CB 1.707 34.315 32.600 0.012 0.000 1.644 110 M HN 0.389 nan 8.290 nan 0.000 0.520 111 T N -1.810 112.756 114.554 0.019 0.000 2.918 111 T HA 0.193 4.543 4.350 0.000 0.000 0.283 111 T C 0.831 175.544 174.700 0.022 0.000 1.001 111 T CA -0.151 61.965 62.100 0.027 0.000 1.041 111 T CB 0.837 69.726 68.868 0.035 0.000 1.028 111 T HN 0.801 nan 8.240 nan 0.000 0.511 112 D N 1.799 122.212 120.400 0.023 0.000 2.126 112 D HA -0.288 4.352 4.640 0.000 0.000 0.190 112 D C 1.852 178.157 176.300 0.007 0.000 1.001 112 D CA 1.126 55.135 54.000 0.014 0.000 0.841 112 D CB -0.399 40.401 40.800 0.001 0.000 0.949 112 D HN 0.626 nan 8.370 nan 0.000 0.446 113 R N 1.700 122.203 120.500 0.005 0.000 2.122 113 R HA -0.216 4.124 4.340 0.000 0.000 0.236 113 R C 2.511 178.814 176.300 0.004 0.000 1.129 113 R CA 2.238 58.339 56.100 0.002 0.000 0.925 113 R CB -0.883 29.418 30.300 0.001 0.000 0.850 113 R HN 0.255 nan 8.270 nan 0.000 0.431 114 A N 0.746 123.570 122.820 0.007 0.000 1.884 114 A HA -0.222 4.098 4.320 0.000 0.000 0.219 114 A C 2.485 180.075 177.584 0.009 0.000 1.197 114 A CA 2.653 54.695 52.037 0.007 0.000 0.637 114 A CB -1.096 17.910 19.000 0.010 0.000 0.827 114 A HN 0.655 nan 8.150 nan 0.000 0.450 115 A N -0.721 122.106 122.820 0.011 0.000 1.892 115 A HA -0.236 4.084 4.320 0.000 0.000 0.218 115 A C 2.275 179.866 177.584 0.012 0.000 1.188 115 A CA 2.041 54.086 52.037 0.013 0.000 0.631 115 A CB -0.583 18.427 19.000 0.017 0.000 0.822 115 A HN 0.569 nan 8.150 nan 0.000 0.447 116 R N -0.515 119.990 120.500 0.009 0.000 2.105 116 R HA -0.192 4.148 4.340 0.000 0.000 0.239 116 R C 2.404 178.707 176.300 0.005 0.000 1.135 116 R CA 1.897 58.001 56.100 0.007 0.000 0.967 116 R CB -0.239 30.062 30.300 0.002 0.000 0.861 116 R HN 0.751 nan 8.270 nan 0.000 0.442 117 Q N -0.792 119.011 119.800 0.004 0.000 2.083 117 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 117 Q C 2.047 178.050 176.000 0.005 0.000 0.969 117 Q CA 1.190 56.995 55.803 0.003 0.000 0.838 117 Q CB -0.022 28.717 28.738 0.002 0.000 0.900 117 Q HN 0.366 nan 8.270 nan 0.000 0.436 118 A N 0.747 123.572 122.820 0.007 0.000 2.178 118 A HA 0.071 4.391 4.320 0.000 0.000 0.218 118 A C 1.590 179.179 177.584 0.009 0.000 1.157 118 A CA 1.094 53.136 52.037 0.008 0.000 0.689 118 A CB -0.769 18.237 19.000 0.010 0.000 0.787 118 A HN 0.535 nan 8.150 nan 0.000 0.465 119 G N -1.144 107.661 108.800 0.009 0.000 2.176 119 G HA2 -0.188 3.772 3.960 0.000 0.000 0.252 119 G HA3 -0.188 3.772 3.960 0.000 0.000 0.252 119 G C 0.027 174.934 174.900 0.012 0.000 1.024 119 G CA 0.484 45.589 45.100 0.009 0.000 0.755 119 G HN 1.593 nan 8.290 nan 0.000 0.507 120 L N -2.233 118.999 121.223 0.015 0.000 2.370 120 L HA 0.994 5.334 4.340 0.000 0.000 0.266 120 L C 0.431 177.316 176.870 0.025 0.000 1.002 120 L CA -0.594 54.258 54.840 0.020 0.000 0.818 120 L CB 1.913 43.984 42.059 0.020 0.000 1.325 120 L HN 0.261 nan 8.230 nan 0.000 0.418 121 G N 0.172 108.992 108.800 0.033 0.000 2.552 121 G HA2 0.819 4.779 3.960 0.000 0.000 0.318 121 G HA3 0.819 4.779 3.960 0.000 0.000 0.318 121 G C -0.490 174.444 174.900 0.057 0.000 1.240 121 G CA -0.281 44.846 45.100 0.044 0.000 1.002 121 G HN 1.154 nan 8.290 nan 0.000 0.493 122 G N -1.580 107.262 108.800 0.070 0.000 2.500 122 G HA2 0.465 4.425 3.960 0.000 0.000 0.299 122 G HA3 0.465 4.425 3.960 0.000 0.000 0.299 122 G C -1.492 173.444 174.900 0.060 0.000 1.242 122 G CA -0.510 44.640 45.100 0.082 0.000 0.859 122 G HN 0.637 nan 8.290 nan 0.000 0.481 123 E N 0.397 120.581 120.200 -0.026 0.000 2.134 123 E HA 0.474 4.824 4.350 0.000 0.000 0.278 123 E C 0.235 176.743 176.600 -0.152 0.000 0.959 123 E CA -0.517 55.749 56.400 -0.224 0.000 0.783 123 E CB 0.953 30.418 29.700 -0.391 0.000 1.095 123 E HN 0.345 nan 8.360 nan 0.000 0.399 124 I N 4.426 124.911 120.570 -0.142 0.000 3.246 124 I HA -0.086 4.085 4.170 0.000 0.000 0.280 124 I C 1.244 177.279 176.117 -0.136 0.000 1.239 124 I CA 0.564 61.816 61.300 -0.080 0.000 1.336 124 I CB 0.411 38.385 38.000 -0.044 0.000 1.383 124 I HN 0.727 nan 8.210 nan 0.000 0.617 125 I N 0.955 121.453 120.570 -0.120 0.000 5.010 125 I HA 0.093 4.263 4.170 0.000 0.000 0.329 125 I C -0.302 175.710 176.117 -0.176 0.000 1.229 125 I CA 0.209 61.425 61.300 -0.140 0.000 1.399 125 I CB 1.001 38.943 38.000 -0.097 0.000 1.459 125 I HN 0.785 nan 8.210 nan 0.000 0.500 126 C N -1.454 117.743 119.300 -0.172 0.000 3.176 126 C HA 0.453 4.913 4.460 0.000 0.000 0.343 126 C C -1.701 173.276 174.990 -0.021 0.000 1.332 126 C CA -0.896 57.996 59.018 -0.209 0.000 1.200 126 C CB 0.821 28.476 27.740 -0.142 0.000 1.440 126 C HN 0.196 nan 8.230 nan 0.000 0.458 127 Y N 1.259 121.498 120.300 -0.101 0.000 2.836 127 Y HA 0.504 5.054 4.550 0.000 0.000 0.359 127 Y C 0.393 176.206 175.900 -0.145 0.000 1.060 127 Y CA -1.210 56.831 58.100 -0.098 0.000 1.161 127 Y CB 0.663 39.081 38.460 -0.069 0.000 1.225 127 Y HN 0.615 nan 8.280 nan 0.000 0.621 128 V N 2.576 122.447 119.914 -0.071 0.000 2.479 128 V HA 0.518 4.639 4.120 0.000 0.000 0.281 128 V C 0.658 176.579 176.094 -0.288 0.000 1.031 128 V CA -0.168 61.931 62.300 -0.336 0.000 1.038 128 V CB 0.082 31.513 31.823 -0.654 0.000 0.981 128 V HN 0.669 nan 8.190 nan 0.000 0.478 129 A N 0.000 122.699 122.820 -0.201 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.045 52.037 0.013 0.000 0.836 129 A CB 0.000 19.009 19.000 0.016 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486