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 3p48_1_C DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKGS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSLE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.309 176.300 0.015 0.000 2.045 6 D CA 0.000 54.010 54.000 0.017 0.000 0.868 6 D CB 0.000 40.809 40.800 0.016 0.000 0.688 7 K N 0.693 121.101 120.400 0.013 0.000 2.860 7 K HA 0.387 4.706 4.320 -0.001 0.000 0.204 7 K C -1.233 175.373 176.600 0.010 0.000 1.127 7 K CA -0.087 56.209 56.287 0.015 0.000 1.050 7 K CB 2.965 35.475 32.500 0.017 0.000 0.745 7 K HN -0.066 nan 8.250 nan 0.000 0.459 8 V N 1.946 121.860 119.914 0.001 0.000 2.540 8 V HA 0.352 4.471 4.120 -0.001 0.000 0.302 8 V C -1.143 174.931 176.094 -0.033 0.000 1.035 8 V CA -0.991 61.303 62.300 -0.010 0.000 0.873 8 V CB 2.095 33.917 31.823 -0.002 0.000 0.992 8 V HN 0.156 nan 8.190 nan 0.000 0.428 9 L N 6.404 127.583 121.223 -0.074 0.000 2.276 9 L HA 0.554 4.893 4.340 -0.001 0.000 0.286 9 L C -0.105 176.716 176.870 -0.082 0.000 1.024 9 L CA -0.085 54.675 54.840 -0.132 0.000 0.826 9 L CB 0.894 42.757 42.059 -0.328 0.000 1.211 9 L HN 0.534 nan 8.230 nan 0.000 0.422 10 K N 6.115 126.506 120.400 -0.015 0.000 2.205 10 K HA 0.560 4.879 4.320 -0.001 0.000 0.279 10 K C -0.929 175.703 176.600 0.055 0.000 1.027 10 K CA -0.451 55.844 56.287 0.014 0.000 0.932 10 K CB 1.389 33.907 32.500 0.029 0.000 1.032 10 K HN 0.451 nan 8.250 nan 0.000 0.466 11 I N 2.889 123.484 120.570 0.040 0.000 2.466 11 I HA 0.172 4.342 4.170 -0.001 0.000 0.289 11 I C -0.460 175.688 176.117 0.052 0.000 1.026 11 I CA -0.459 60.885 61.300 0.074 0.000 1.078 11 I CB 1.668 39.690 38.000 0.036 0.000 1.249 11 I HN 0.672 nan 8.210 nan 0.000 0.429 12 Q N 6.778 126.612 119.800 0.055 0.000 2.325 12 Q HA 0.559 4.899 4.340 -0.001 0.000 0.262 12 Q C -1.576 174.438 176.000 0.023 0.000 0.968 12 Q CA -0.650 55.165 55.803 0.020 0.000 0.877 12 Q CB 1.645 30.380 28.738 -0.006 0.000 1.253 12 Q HN 0.589 nan 8.270 nan 0.000 0.448 13 L N 4.597 125.829 121.223 0.015 0.000 2.290 13 L HA 0.393 4.733 4.340 -0.001 0.000 0.284 13 L C 1.037 177.907 176.870 0.001 0.000 1.078 13 L CA -0.206 54.641 54.840 0.013 0.000 0.815 13 L CB 0.864 42.927 42.059 0.007 0.000 1.162 13 L HN 0.676 nan 8.230 nan 0.000 0.435 14 R N 0.874 121.375 120.500 0.001 0.000 2.365 14 R HA 0.188 4.528 4.340 -0.001 0.000 0.223 14 R C 0.159 176.456 176.300 -0.006 0.000 0.899 14 R CA 0.040 56.135 56.100 -0.008 0.000 1.059 14 R CB 0.878 31.170 30.300 -0.014 0.000 1.086 14 R HN 0.633 nan 8.270 nan 0.000 0.522 15 S N -1.509 114.190 115.700 -0.001 0.000 2.547 15 S HA 0.424 4.894 4.470 -0.001 0.000 0.270 15 S C 0.014 174.612 174.600 -0.004 0.000 1.150 15 S CA -0.286 57.912 58.200 -0.003 0.000 0.850 15 S CB 1.693 64.893 63.200 0.000 0.000 1.118 15 S HN 0.095 nan 8.310 nan 0.000 0.461 16 A N 1.905 124.721 122.820 -0.007 0.000 2.125 16 A HA 0.047 4.366 4.320 -0.001 0.000 0.219 16 A C 1.804 179.380 177.584 -0.013 0.000 1.156 16 A CA 1.911 53.942 52.037 -0.011 0.000 0.671 16 A CB -0.828 18.165 19.000 -0.011 0.000 0.794 16 A HN 1.456 nan 8.150 nan 0.000 0.459 17 S N -1.116 114.579 115.700 -0.008 0.000 2.577 17 S HA 0.596 5.066 4.470 -0.001 0.000 0.219 17 S C 0.790 175.389 174.600 -0.003 0.000 0.962 17 S CA 0.188 58.384 58.200 -0.007 0.000 0.921 17 S CB -0.405 62.794 63.200 -0.001 0.000 0.789 17 S HN 0.743 nan 8.310 nan 0.000 0.497 18 A N 1.467 124.286 122.820 -0.001 0.000 2.332 18 A HA 0.609 4.929 4.320 -0.001 0.000 0.258 18 A C 0.222 177.787 177.584 -0.033 0.000 1.087 18 A CA -0.220 51.822 52.037 0.009 0.000 0.802 18 A CB 0.202 19.215 19.000 0.022 0.000 1.042 18 A HN 0.335 nan 8.150 nan 0.000 0.489 19 T N 1.030 115.557 114.554 -0.045 0.000 2.812 19 T HA 0.430 4.779 4.350 -0.001 0.000 0.282 19 T C -0.246 174.412 174.700 -0.071 0.000 0.990 19 T CA -0.404 61.588 62.100 -0.179 0.000 0.960 19 T CB 1.206 69.735 68.868 -0.564 0.000 0.948 19 T HN 0.477 nan 8.240 nan 0.000 0.438 20 V N 6.069 125.946 119.914 -0.061 0.000 2.557 20 V HA 0.104 4.223 4.120 -0.001 0.000 0.301 20 V C -1.868 174.266 176.094 0.067 0.000 1.026 20 V CA -1.148 61.158 62.300 0.010 0.000 1.137 20 V CB -0.225 31.599 31.823 0.000 0.000 0.917 20 V HN 0.713 nan 8.190 nan 0.000 0.484 21 P HA 0.180 nan 4.420 nan 0.000 0.267 21 P C -0.239 177.222 177.300 0.268 0.000 1.200 21 P CA 0.146 63.395 63.100 0.248 0.000 0.772 21 P CB 0.371 32.154 31.700 0.139 0.000 0.855 22 T N -1.126 113.626 114.554 0.331 0.000 2.861 22 T HA 0.478 4.828 4.350 -0.001 0.000 0.287 22 T C 0.440 175.222 174.700 0.137 0.000 1.003 22 T CA -0.663 61.579 62.100 0.237 0.000 0.977 22 T CB 2.444 71.446 68.868 0.224 0.000 0.996 22 T HN 0.107 nan 8.240 nan 0.000 0.448 23 K N 2.181 122.591 120.400 0.017 0.000 2.102 23 K HA 0.519 4.838 4.320 -0.001 0.000 0.206 23 K C 1.882 178.428 176.600 -0.091 0.000 1.031 23 K CA 1.764 57.929 56.287 -0.205 0.000 0.962 23 K CB -0.718 31.551 32.500 -0.384 0.000 0.811 23 K HN 1.069 nan 8.250 nan 0.000 0.453 24 G N -0.417 108.357 108.800 -0.044 0.000 3.586 24 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.212 24 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.212 24 G C 0.153 175.032 174.900 -0.035 0.000 1.411 24 G CA 0.376 45.464 45.100 -0.019 0.000 0.898 24 G HN 0.546 nan 8.290 nan 0.000 0.575 25 S N 1.430 117.096 115.700 -0.058 0.000 2.457 25 S HA 0.673 5.143 4.470 -0.001 0.000 0.289 25 S C 1.435 175.989 174.600 -0.077 0.000 1.163 25 S CA 0.606 58.773 58.200 -0.056 0.000 1.078 25 S CB 1.310 64.478 63.200 -0.054 0.000 0.987 25 S HN 1.745 nan 8.310 nan 0.000 0.482 26 A N 3.848 126.635 122.820 -0.056 0.000 2.178 26 A HA 0.037 4.356 4.320 -0.001 0.000 0.218 26 A C 1.819 179.362 177.584 -0.069 0.000 1.157 26 A CA 1.754 53.757 52.037 -0.058 0.000 0.689 26 A CB -0.532 18.448 19.000 -0.032 0.000 0.787 26 A HN 0.810 nan 8.150 nan 0.000 0.465 27 T N -1.181 113.331 114.554 -0.069 0.000 3.252 27 T HA 0.563 4.912 4.350 -0.001 0.000 0.286 27 T C 0.417 175.069 174.700 -0.079 0.000 1.013 27 T CA 0.456 62.517 62.100 -0.065 0.000 0.914 27 T CB -0.795 68.047 68.868 -0.043 0.000 1.131 27 T HN 0.505 nan 8.240 nan 0.000 0.529 28 A N 0.338 123.092 122.820 -0.109 0.000 2.366 28 A HA 0.767 5.086 4.320 -0.001 0.000 0.249 28 A C 1.802 179.299 177.584 -0.146 0.000 1.084 28 A CA 0.217 52.181 52.037 -0.122 0.000 0.794 28 A CB 0.088 19.002 19.000 -0.143 0.000 1.034 28 A HN 0.573 nan 8.150 nan 0.000 0.491 29 A N 1.327 124.077 122.820 -0.116 0.000 1.968 29 A HA 0.415 4.735 4.320 -0.001 0.000 0.217 29 A C 1.203 178.706 177.584 -0.135 0.000 1.169 29 A CA 1.657 53.633 52.037 -0.102 0.000 0.638 29 A CB -0.510 18.451 19.000 -0.066 0.000 0.812 29 A HN 1.731 nan 8.150 nan 0.000 0.446 30 G N -2.903 105.789 108.800 -0.179 0.000 2.694 30 G HA2 0.533 4.492 3.960 -0.001 0.000 0.290 30 G HA3 0.533 4.492 3.960 -0.001 0.000 0.290 30 G C -1.513 173.223 174.900 -0.273 0.000 1.386 30 G CA -0.635 44.377 45.100 -0.146 0.000 0.872 30 G HN 0.050 nan 8.290 nan 0.000 0.475 31 Y N 0.711 120.966 120.300 -0.075 0.000 2.330 31 Y HA 0.310 4.859 4.550 -0.001 0.000 0.336 31 Y C 0.289 176.161 175.900 -0.047 0.000 1.036 31 Y CA -0.822 57.246 58.100 -0.054 0.000 1.125 31 Y CB 1.430 39.841 38.460 -0.081 0.000 1.194 31 Y HN 0.289 nan 8.280 nan 0.000 0.469 32 D N 3.559 124.006 120.400 0.077 0.000 2.424 32 D HA 0.141 4.781 4.640 -0.001 0.000 0.244 32 D C -0.217 176.071 176.300 -0.021 0.000 1.134 32 D CA 0.411 54.376 54.000 -0.057 0.000 0.881 32 D CB 1.213 41.897 40.800 -0.192 0.000 1.191 32 D HN 0.262 nan 8.370 nan 0.000 0.445 33 I N 2.523 123.035 120.570 -0.098 0.000 2.404 33 I HA 0.234 4.404 4.170 -0.001 0.000 0.293 33 I C -0.339 175.726 176.117 -0.087 0.000 0.992 33 I CA -0.633 60.687 61.300 0.034 0.000 1.149 33 I CB 0.649 38.696 38.000 0.079 0.000 1.315 33 I HN 0.230 nan 8.210 nan 0.000 0.446 34 Y N 3.243 123.585 120.300 0.068 0.000 2.393 34 Y HA 0.609 5.158 4.550 -0.001 0.000 0.341 34 Y C 0.736 176.665 175.900 0.049 0.000 0.988 34 Y CA -1.036 57.096 58.100 0.054 0.000 1.078 34 Y CB 1.758 40.244 38.460 0.043 0.000 1.203 34 Y HN 0.653 nan 8.280 nan 0.000 0.453 35 A N 1.180 124.101 122.820 0.168 0.000 2.540 35 A HA 0.229 4.549 4.320 -0.001 0.000 0.239 35 A C 0.941 178.588 177.584 0.105 0.000 1.061 35 A CA 0.395 52.496 52.037 0.108 0.000 0.758 35 A CB -0.023 19.013 19.000 0.060 0.000 0.991 35 A HN 0.924 nan 8.150 nan 0.000 0.502 36 S N 0.799 116.542 115.700 0.072 0.000 2.524 36 S HA 0.223 4.693 4.470 -0.001 0.000 0.215 36 S C 0.319 174.935 174.600 0.026 0.000 0.986 36 S CA -0.179 58.050 58.200 0.049 0.000 0.911 36 S CB 0.192 63.419 63.200 0.043 0.000 0.805 36 S HN 0.712 nan 8.310 nan 0.000 0.501 37 Q N 1.483 121.295 119.800 0.021 0.000 2.340 37 Q HA 0.399 4.738 4.340 -0.001 0.000 0.276 37 Q C -1.889 174.108 176.000 -0.005 0.000 1.048 37 Q CA -0.538 55.268 55.803 0.006 0.000 0.832 37 Q CB 1.503 30.243 28.738 0.003 0.000 1.373 37 Q HN 0.158 nan 8.270 nan 0.000 0.409 38 D N 1.780 122.171 120.400 -0.015 0.000 2.443 38 D HA 0.358 4.997 4.640 -0.001 0.000 0.239 38 D C -0.023 176.257 176.300 -0.034 0.000 1.136 38 D CA 0.534 54.514 54.000 -0.032 0.000 0.879 38 D CB 0.770 41.550 40.800 -0.034 0.000 1.195 38 D HN 0.426 nan 8.370 nan 0.000 0.443 39 I N -0.190 120.348 120.570 -0.053 0.000 2.842 39 I HA 0.190 4.359 4.170 -0.001 0.000 0.297 39 I C -1.369 174.707 176.117 -0.070 0.000 1.380 39 I CA -0.366 60.907 61.300 -0.045 0.000 1.018 39 I CB 2.109 40.092 38.000 -0.029 0.000 1.311 39 I HN 0.127 nan 8.210 nan 0.000 0.439 40 T N 7.103 121.629 114.554 -0.047 0.000 2.779 40 T HA 0.537 4.886 4.350 -0.001 0.000 0.280 40 T C -0.355 174.345 174.700 0.000 0.000 0.987 40 T CA -0.375 61.698 62.100 -0.043 0.000 0.966 40 T CB 1.140 69.989 68.868 -0.032 0.000 0.933 40 T HN 0.224 nan 8.240 nan 0.000 0.442 41 I N 6.287 126.886 120.570 0.048 0.000 2.301 41 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 41 I C -2.070 174.094 176.117 0.079 0.000 1.046 41 I CA -3.439 57.907 61.300 0.078 0.000 1.282 41 I CB 0.434 38.524 38.000 0.151 0.000 1.409 41 I HN 0.278 nan 8.210 nan 0.000 0.484 42 P HA 0.117 nan 4.420 nan 0.000 0.272 42 P C -0.229 177.101 177.300 0.049 0.000 1.223 42 P CA -0.381 62.745 63.100 0.043 0.000 0.784 42 P CB 0.816 32.533 31.700 0.029 0.000 0.923 43 A N 4.377 127.227 122.820 0.051 0.000 2.540 43 A HA 0.190 4.509 4.320 -0.001 0.000 0.239 43 A C 1.120 178.732 177.584 0.047 0.000 1.061 43 A CA 0.106 52.173 52.037 0.050 0.000 0.758 43 A CB -0.796 18.232 19.000 0.047 0.000 0.991 43 A HN 0.667 nan 8.150 nan 0.000 0.502 44 M N -0.253 119.379 119.600 0.052 0.000 2.393 44 M HA -0.193 4.286 4.480 -0.001 0.000 0.201 44 M C 0.514 176.857 176.300 0.072 0.000 0.403 44 M CA 1.400 56.741 55.300 0.068 0.000 0.471 44 M CB -2.599 30.039 32.600 0.063 0.000 1.669 44 M HN 1.261 nan 8.290 nan 0.000 0.864 45 G N -0.265 108.572 108.800 0.061 0.000 3.058 45 G HA2 0.819 4.779 3.960 -0.001 0.000 0.282 45 G HA3 0.819 4.779 3.960 -0.001 0.000 0.282 45 G C -0.788 174.144 174.900 0.053 0.000 1.248 45 G CA 0.102 45.242 45.100 0.067 0.000 0.822 45 G HN 0.517 nan 8.290 nan 0.000 0.579 46 Q N -1.874 117.925 119.800 -0.001 0.000 2.590 46 Q HA 0.710 5.049 4.340 -0.001 0.000 0.295 46 Q C -0.787 175.146 176.000 -0.111 0.000 0.973 46 Q CA -0.991 54.738 55.803 -0.123 0.000 0.768 46 Q CB 1.928 30.501 28.738 -0.276 0.000 1.479 46 Q HN 1.351 nan 8.270 nan 0.000 0.419 47 G N 0.194 108.900 108.800 -0.156 0.000 2.660 47 G HA2 0.583 4.542 3.960 -0.001 0.000 0.290 47 G HA3 0.583 4.542 3.960 -0.001 0.000 0.290 47 G C -1.969 172.864 174.900 -0.112 0.000 1.432 47 G CA -0.981 44.062 45.100 -0.095 0.000 0.807 47 G HN 0.588 nan 8.290 nan 0.000 0.485 48 M N 1.637 121.196 119.600 -0.070 0.000 2.134 48 M HA 0.545 5.024 4.480 -0.001 0.000 0.310 48 M C -1.028 175.257 176.300 -0.025 0.000 0.966 48 M CA -0.605 54.660 55.300 -0.057 0.000 0.922 48 M CB 1.674 34.245 32.600 -0.049 0.000 1.537 48 M HN 0.248 nan 8.290 nan 0.000 0.424 49 V N 3.806 123.714 119.914 -0.011 0.000 2.461 49 V HA 0.332 4.451 4.120 -0.001 0.000 0.275 49 V C 0.283 176.390 176.094 0.022 0.000 1.047 49 V CA -0.457 61.849 62.300 0.010 0.000 0.955 49 V CB 1.249 33.089 31.823 0.028 0.000 0.988 49 V HN 0.901 nan 8.190 nan 0.000 0.471 50 S N 3.084 118.797 115.700 0.022 0.000 2.565 50 S HA 0.271 4.740 4.470 -0.001 0.000 0.276 50 S C 1.177 175.807 174.600 0.050 0.000 1.326 50 S CA 0.089 58.308 58.200 0.031 0.000 1.045 50 S CB 1.283 64.496 63.200 0.022 0.000 0.918 50 S HN 1.026 nan 8.310 nan 0.000 0.505 51 T N -1.966 112.626 114.554 0.062 0.000 2.955 51 T HA 0.184 4.533 4.350 -0.001 0.000 0.251 51 T C 0.053 174.797 174.700 0.073 0.000 1.002 51 T CA -0.098 62.055 62.100 0.089 0.000 0.970 51 T CB -0.126 68.815 68.868 0.122 0.000 1.091 51 T HN 0.593 nan 8.240 nan 0.000 0.495 52 D N 1.897 122.326 120.400 0.048 0.000 2.751 52 D HA -0.132 4.508 4.640 -0.001 0.000 0.233 52 D C 0.046 176.369 176.300 0.038 0.000 1.149 52 D CA 1.119 55.137 54.000 0.031 0.000 0.682 52 D CB -1.418 39.395 40.800 0.023 0.000 1.068 52 D HN 0.816 nan 8.370 nan 0.000 0.429 53 I N -3.784 116.819 120.570 0.055 0.000 2.828 53 I HA 0.634 4.803 4.170 -0.001 0.000 0.302 53 I C -0.430 175.693 176.117 0.010 0.000 1.101 53 I CA -0.707 60.635 61.300 0.068 0.000 1.031 53 I CB 2.555 40.650 38.000 0.159 0.000 1.231 53 I HN -0.233 nan 8.210 nan 0.000 0.427 54 S N 3.728 119.415 115.700 -0.021 0.000 2.566 54 S HA 0.868 5.338 4.470 -0.001 0.000 0.298 54 S C -0.885 173.698 174.600 -0.028 0.000 1.083 54 S CA -0.549 57.557 58.200 -0.157 0.000 0.978 54 S CB 1.687 64.784 63.200 -0.172 0.000 1.073 54 S HN 0.651 nan 8.310 nan 0.000 0.491 55 F N -1.308 118.652 119.950 0.017 0.000 2.662 55 F HA 0.767 5.294 4.527 -0.001 0.000 0.312 55 F C -0.728 175.080 175.800 0.014 0.000 1.113 55 F CA -0.939 57.060 58.000 -0.001 0.000 0.951 55 F CB 1.323 40.311 39.000 -0.020 0.000 1.344 55 F HN 0.302 nan 8.300 nan 0.000 0.462 56 T N 2.582 117.311 114.554 0.291 0.000 2.815 56 T HA 0.529 4.879 4.350 -0.001 0.000 0.289 56 T C -0.198 174.609 174.700 0.179 0.000 1.000 56 T CA -0.696 61.523 62.100 0.199 0.000 0.958 56 T CB 1.107 70.031 68.868 0.093 0.000 0.944 56 T HN 0.780 nan 8.240 nan 0.000 0.442 57 V N 2.455 122.489 119.914 0.200 0.000 3.133 57 V HA 0.551 4.671 4.120 -0.001 0.000 0.305 57 V C -2.560 173.564 176.094 0.051 0.000 1.084 57 V CA -2.492 59.856 62.300 0.080 0.000 1.089 57 V CB -0.208 31.668 31.823 0.087 0.000 1.073 57 V HN 0.485 nan 8.190 nan 0.000 0.477 58 P HA 0.170 nan 4.420 nan 0.000 0.267 58 P C -0.118 177.205 177.300 0.039 0.000 1.200 58 P CA 0.014 63.127 63.100 0.021 0.000 0.772 58 P CB 0.243 31.949 31.700 0.010 0.000 0.855 59 V N -0.261 119.675 119.914 0.037 0.000 2.788 59 V HA 0.331 4.451 4.120 -0.001 0.000 0.307 59 V C 1.398 177.518 176.094 0.044 0.000 1.069 59 V CA 0.509 62.835 62.300 0.043 0.000 1.173 59 V CB -0.798 31.046 31.823 0.035 0.000 0.925 59 V HN 0.996 nan 8.190 nan 0.000 0.492 60 G N 2.217 111.049 108.800 0.054 0.000 2.159 60 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.256 60 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.256 60 G C 0.323 175.267 174.900 0.072 0.000 0.977 60 G CA 0.778 45.911 45.100 0.057 0.000 0.652 60 G HN 2.169 nan 8.290 nan 0.000 0.531 61 T N -2.120 112.484 114.554 0.082 0.000 2.864 61 T HA 0.795 5.144 4.350 -0.001 0.000 0.289 61 T C -0.403 174.403 174.700 0.176 0.000 1.082 61 T CA -0.265 61.889 62.100 0.091 0.000 1.009 61 T CB 2.588 71.464 68.868 0.013 0.000 1.234 61 T HN 1.521 nan 8.240 nan 0.000 0.526 62 Y N -1.194 119.138 120.300 0.053 0.000 2.633 62 Y HA 0.841 5.392 4.550 0.000 0.000 0.339 62 Y C -0.103 175.848 175.900 0.086 0.000 1.045 62 Y CA -1.715 56.428 58.100 0.072 0.000 1.098 62 Y CB 0.864 39.358 38.460 0.057 0.000 1.296 62 Y HN 0.972 nan 8.280 nan 0.000 0.494 63 G N 1.985 110.833 108.800 0.079 0.000 2.329 63 G HA2 0.452 4.412 3.960 -0.001 0.000 0.309 63 G HA3 0.452 4.412 3.960 -0.001 0.000 0.309 63 G C -1.170 173.715 174.900 -0.026 0.000 1.110 63 G CA -1.033 44.063 45.100 -0.006 0.000 0.923 63 G HN 0.812 nan 8.290 nan 0.000 0.430 64 R N 3.397 123.758 120.500 -0.232 0.000 2.255 64 R HA 0.303 4.643 4.340 -0.001 0.000 0.326 64 R C -0.146 176.182 176.300 0.047 0.000 0.986 64 R CA -0.862 55.228 56.100 -0.015 0.000 0.847 64 R CB 0.582 30.837 30.300 -0.075 0.000 1.111 64 R HN 0.268 nan 8.270 nan 0.000 0.452 65 I N 4.370 125.007 120.570 0.112 0.000 2.363 65 I HA 0.220 4.390 4.170 -0.001 0.000 0.292 65 I C 0.466 176.627 176.117 0.074 0.000 1.075 65 I CA 0.073 61.430 61.300 0.096 0.000 1.333 65 I CB 0.185 38.250 38.000 0.108 0.000 1.415 65 I HN 0.663 nan 8.210 nan 0.000 0.502 66 A N 9.893 132.742 122.820 0.049 0.000 2.350 66 A HA 0.933 5.253 4.320 -0.001 0.000 0.318 66 A C -2.585 175.015 177.584 0.027 0.000 1.132 66 A CA -1.519 50.541 52.037 0.038 0.000 0.811 66 A CB 1.449 20.461 19.000 0.019 0.000 1.313 66 A HN 0.453 nan 8.150 nan 0.000 0.454 67 P HA 0.230 nan 4.420 nan 0.000 0.275 67 P C -0.747 176.551 177.300 -0.005 0.000 1.228 67 P CA -0.281 62.826 63.100 0.013 0.000 0.786 67 P CB 0.573 32.283 31.700 0.017 0.000 0.927 68 R N 0.917 121.409 120.500 -0.014 0.000 2.490 68 R HA 0.115 4.455 4.340 -0.001 0.000 0.280 68 R C 1.568 177.854 176.300 -0.023 0.000 1.077 68 R CA -0.065 56.020 56.100 -0.024 0.000 1.065 68 R CB 0.428 30.711 30.300 -0.029 0.000 1.003 68 R HN 0.517 nan 8.270 nan 0.000 0.470 69 S N 1.933 117.620 115.700 -0.022 0.000 2.406 69 S HA -0.076 4.394 4.470 -0.001 0.000 0.228 69 S C 1.899 176.485 174.600 -0.024 0.000 1.020 69 S CA 1.504 59.692 58.200 -0.020 0.000 0.965 69 S CB -0.058 63.132 63.200 -0.017 0.000 0.798 69 S HN 0.824 nan 8.310 nan 0.000 0.488 70 G N 1.492 110.280 108.800 -0.021 0.000 2.432 70 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.219 70 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.219 70 G C 1.365 176.241 174.900 -0.040 0.000 1.135 70 G CA 0.704 45.793 45.100 -0.018 0.000 0.767 70 G HN 0.521 nan 8.290 nan 0.000 0.550 71 L N 0.373 121.559 121.223 -0.062 0.000 2.156 71 L HA 0.031 4.370 4.340 -0.001 0.000 0.208 71 L C 3.362 180.133 176.870 -0.165 0.000 1.095 71 L CA 0.777 55.525 54.840 -0.153 0.000 0.770 71 L CB -0.439 41.513 42.059 -0.178 0.000 0.914 71 L HN 0.306 nan 8.230 nan 0.000 0.439 72 A N 0.164 122.930 122.820 -0.090 0.000 1.858 72 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 72 A C 2.315 179.868 177.584 -0.051 0.000 1.190 72 A CA 1.902 53.904 52.037 -0.058 0.000 0.617 72 A CB -0.792 18.195 19.000 -0.022 0.000 0.827 72 A HN 0.170 nan 8.150 nan 0.000 0.443 73 V N 1.125 121.014 119.914 -0.041 0.000 2.270 73 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 73 V C 2.566 178.640 176.094 -0.033 0.000 1.043 73 V CA 2.348 64.631 62.300 -0.029 0.000 1.014 73 V CB -0.778 31.033 31.823 -0.020 0.000 0.645 73 V HN 0.836 nan 8.190 nan 0.000 0.447 74 K N -0.095 120.280 120.400 -0.042 0.000 2.305 74 K HA -0.024 4.296 4.320 -0.001 0.000 0.199 74 K C 1.101 177.672 176.600 -0.047 0.000 1.047 74 K CA 1.439 57.709 56.287 -0.028 0.000 0.976 74 K CB -0.022 32.474 32.500 -0.007 0.000 0.765 74 K HN 0.473 nan 8.250 nan 0.000 0.474 75 N N -0.128 118.497 118.700 -0.124 0.000 2.143 75 N HA 0.074 4.814 4.740 -0.001 0.000 0.222 75 N C 0.298 175.701 175.510 -0.177 0.000 1.264 75 N CA 0.638 53.571 53.050 -0.196 0.000 0.897 75 N CB 1.557 39.719 38.487 -0.543 0.000 1.092 75 N HN 0.386 nan 8.380 nan 0.000 0.516 76 G N 1.592 110.328 108.800 -0.106 0.000 2.179 76 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.257 76 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.257 76 G C -0.086 174.783 174.900 -0.052 0.000 1.010 76 G CA -0.084 44.998 45.100 -0.030 0.000 0.736 76 G HN 0.224 nan 8.290 nan 0.000 0.513 77 I N 0.608 121.079 120.570 -0.165 0.000 2.342 77 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 77 I C 0.510 176.605 176.117 -0.038 0.000 1.010 77 I CA -0.183 61.008 61.300 -0.182 0.000 1.308 77 I CB 1.404 39.166 38.000 -0.397 0.000 1.400 77 I HN 0.406 nan 8.210 nan 0.000 0.488 78 Q N 4.113 123.942 119.800 0.048 0.000 2.342 78 Q HA 0.356 4.695 4.340 -0.001 0.000 0.267 78 Q C -0.890 175.209 176.000 0.165 0.000 1.038 78 Q CA -0.519 55.378 55.803 0.155 0.000 0.832 78 Q CB 2.112 31.052 28.738 0.335 0.000 1.323 78 Q HN 0.614 nan 8.270 nan 0.000 0.448 79 T N 2.180 116.814 114.554 0.133 0.000 2.817 79 T HA 0.554 4.904 4.350 -0.001 0.000 0.293 79 T C -0.117 174.698 174.700 0.191 0.000 0.964 79 T CA 0.066 62.232 62.100 0.110 0.000 1.085 79 T CB 0.561 69.472 68.868 0.072 0.000 0.921 79 T HN 0.711 nan 8.240 nan 0.000 0.502 80 G N 1.786 110.688 108.800 0.169 0.000 2.613 80 G HA2 0.661 4.621 3.960 -0.001 0.000 0.303 80 G HA3 0.661 4.621 3.960 -0.001 0.000 0.303 80 G C 0.522 175.505 174.900 0.138 0.000 1.312 80 G CA -0.056 45.214 45.100 0.282 0.000 1.036 80 G HN 1.175 nan 8.290 nan 0.000 0.513 81 A N -1.176 121.732 122.820 0.146 0.000 5.318 81 A HA 0.236 4.556 4.320 -0.001 0.000 0.329 81 A C 2.265 179.895 177.584 0.076 0.000 1.789 81 A CA 3.519 55.603 52.037 0.078 0.000 0.711 81 A CB -1.378 17.637 19.000 0.026 0.000 1.398 81 A HN 2.916 nan 8.150 nan 0.000 0.392 82 G N -4.334 104.502 108.800 0.059 0.000 2.184 82 G HA2 0.155 4.115 3.960 -0.001 0.000 0.206 82 G HA3 0.155 4.115 3.960 -0.001 0.000 0.206 82 G C 0.279 175.268 174.900 0.148 0.000 0.995 82 G CA 0.639 45.797 45.100 0.096 0.000 0.651 82 G HN 1.945 nan 8.290 nan 0.000 0.511 83 V N 1.964 121.941 119.914 0.105 0.000 2.334 83 V HA 0.544 4.663 4.120 -0.001 0.000 0.267 83 V C 0.398 176.545 176.094 0.088 0.000 1.040 83 V CA -0.585 61.800 62.300 0.143 0.000 0.866 83 V CB 1.506 33.305 31.823 -0.041 0.000 1.019 83 V HN 0.243 nan 8.190 nan 0.000 0.468 84 V N 4.806 124.852 119.914 0.221 0.000 2.347 84 V HA 0.349 4.469 4.120 -0.001 0.000 0.280 84 V C 0.016 176.224 176.094 0.191 0.000 1.021 84 V CA -0.811 61.549 62.300 0.100 0.000 0.847 84 V CB 1.451 33.366 31.823 0.152 0.000 0.990 84 V HN 0.754 nan 8.190 nan 0.000 0.444 85 D N 3.044 123.495 120.400 0.085 0.000 2.362 85 D HA 0.117 4.757 4.640 -0.001 0.000 0.242 85 D C 1.168 177.577 176.300 0.181 0.000 1.132 85 D CA -0.225 53.853 54.000 0.131 0.000 0.907 85 D CB 1.130 41.978 40.800 0.080 0.000 1.195 85 D HN 0.432 nan 8.370 nan 0.000 0.429 86 R N 0.775 121.377 120.500 0.170 0.000 2.127 86 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 86 R C 0.262 176.641 176.300 0.131 0.000 1.134 86 R CA 1.230 57.425 56.100 0.158 0.000 0.975 86 R CB 0.216 30.589 30.300 0.122 0.000 0.865 86 R HN 0.355 nan 8.270 nan 0.000 0.447 87 D N -0.552 119.918 120.400 0.116 0.000 2.328 87 D HA -0.071 4.568 4.640 -0.001 0.000 0.221 87 D C -0.614 175.748 176.300 0.103 0.000 1.072 87 D CA 0.066 54.118 54.000 0.087 0.000 0.850 87 D CB -0.014 40.824 40.800 0.063 0.000 0.922 87 D HN 0.179 nan 8.370 nan 0.000 0.516 88 Y N 2.050 122.339 120.300 -0.018 0.000 2.442 88 Y HA 0.087 4.637 4.550 -0.000 0.000 0.330 88 Y C 1.399 177.245 175.900 -0.089 0.000 1.129 88 Y CA 0.124 58.190 58.100 -0.057 0.000 1.365 88 Y CB 0.829 39.239 38.460 -0.084 0.000 1.233 88 Y HN -0.176 nan 8.280 nan 0.000 0.529 89 T N 1.381 115.556 114.554 -0.631 0.000 3.040 89 T HA 0.380 4.729 4.350 -0.001 0.000 0.266 89 T C 0.808 175.076 174.700 -0.720 0.000 1.005 89 T CA 0.109 61.890 62.100 -0.533 0.000 0.906 89 T CB -0.292 68.418 68.868 -0.262 0.000 1.082 89 T HN 0.739 nan 8.240 nan 0.000 0.531 90 G N 0.812 108.792 108.800 -1.367 0.000 2.588 90 G HA2 0.403 4.363 3.960 -0.001 0.000 0.278 90 G HA3 0.403 4.363 3.960 -0.001 0.000 0.278 90 G C -0.604 173.991 174.900 -0.508 0.000 1.307 90 G CA -0.736 43.886 45.100 -0.797 0.000 1.016 90 G HN 0.501 nan 8.290 nan 0.000 0.503 91 E N -0.948 119.164 120.200 -0.147 0.000 2.344 91 E HA 0.220 4.570 4.350 -0.001 0.000 0.270 91 E C -0.266 176.406 176.600 0.121 0.000 1.021 91 E CA -0.467 55.917 56.400 -0.027 0.000 0.887 91 E CB 0.732 30.433 29.700 0.001 0.000 0.997 91 E HN 0.057 nan 8.360 nan 0.000 0.429 92 V N 5.881 125.835 119.914 0.067 0.000 2.508 92 V HA 0.128 4.247 4.120 -0.001 0.000 0.281 92 V C 0.308 176.444 176.094 0.070 0.000 1.041 92 V CA 0.173 62.517 62.300 0.073 0.000 1.016 92 V CB 0.831 32.613 31.823 -0.067 0.000 0.984 92 V HN 0.623 nan 8.190 nan 0.000 0.478 93 K N 3.496 123.925 120.400 0.048 0.000 2.259 93 K HA 0.676 4.996 4.320 -0.001 0.000 0.249 93 K C -1.284 175.331 176.600 0.026 0.000 0.942 93 K CA -0.836 55.472 56.287 0.035 0.000 0.816 93 K CB 2.585 35.095 32.500 0.016 0.000 1.155 93 K HN 0.394 nan 8.250 nan 0.000 0.428 94 V N 2.822 122.752 119.914 0.026 0.000 2.370 94 V HA 0.162 4.282 4.120 -0.001 0.000 0.279 94 V C -0.101 175.977 176.094 -0.027 0.000 1.029 94 V CA -0.921 61.389 62.300 0.017 0.000 0.870 94 V CB 1.416 33.262 31.823 0.039 0.000 0.984 94 V HN 0.445 nan 8.190 nan 0.000 0.451 95 V N 7.327 127.206 119.914 -0.057 0.000 2.432 95 V HA 0.373 4.493 4.120 -0.001 0.000 0.271 95 V C 0.005 175.986 176.094 -0.189 0.000 1.046 95 V CA -0.130 62.077 62.300 -0.154 0.000 0.945 95 V CB 0.973 32.692 31.823 -0.174 0.000 0.992 95 V HN 0.608 nan 8.190 nan 0.000 0.471 96 L N 5.603 126.681 121.223 -0.242 0.000 2.362 96 L HA 0.608 4.948 4.340 -0.001 0.000 0.275 96 L C -0.847 175.805 176.870 -0.363 0.000 0.998 96 L CA -0.351 54.370 54.840 -0.198 0.000 0.820 96 L CB 1.906 43.936 42.059 -0.049 0.000 1.270 96 L HN 0.427 nan 8.230 nan 0.000 0.415 97 F N 1.514 121.384 119.950 -0.133 0.000 2.420 97 F HA 0.316 4.843 4.527 -0.001 0.000 0.342 97 F C 0.616 176.174 175.800 -0.404 0.000 1.113 97 F CA -0.473 57.356 58.000 -0.285 0.000 1.059 97 F CB 1.233 39.971 39.000 -0.436 0.000 1.128 97 F HN 0.411 nan 8.300 nan 0.000 0.475 98 N N 2.581 121.190 118.700 -0.151 0.000 2.527 98 N HA 0.107 4.847 4.740 -0.001 0.000 0.236 98 N C 0.084 175.503 175.510 -0.151 0.000 0.999 98 N CA -0.197 52.770 53.050 -0.140 0.000 0.935 98 N CB 0.106 38.582 38.487 -0.017 0.000 1.132 98 N HN 0.535 nan 8.380 nan 0.000 0.511 99 H N 0.041 119.141 119.070 0.049 0.000 2.526 99 H HA 0.118 4.673 4.556 -0.001 0.000 0.274 99 H C 0.672 176.005 175.328 0.009 0.000 0.999 99 H CA -0.034 56.029 56.048 0.024 0.000 1.157 99 H CB 0.195 29.956 29.762 -0.002 0.000 1.407 99 H HN 0.527 nan 8.280 nan 0.000 0.568 100 S N 0.097 115.846 115.700 0.082 0.000 2.738 100 S HA 0.145 4.615 4.470 -0.001 0.000 0.284 100 S C 1.052 175.682 174.600 0.050 0.000 1.146 100 S CA -0.718 57.514 58.200 0.054 0.000 0.997 100 S CB 1.867 65.083 63.200 0.027 0.000 1.081 100 S HN 0.038 nan 8.310 nan 0.000 0.553 101 Q N -0.116 119.709 119.800 0.042 0.000 2.360 101 Q HA 0.263 4.602 4.340 -0.001 0.000 0.202 101 Q C -0.276 175.749 176.000 0.042 0.000 0.915 101 Q CA 0.319 56.146 55.803 0.040 0.000 0.943 101 Q CB 0.044 28.802 28.738 0.032 0.000 1.064 101 Q HN 0.553 nan 8.270 nan 0.000 0.511 102 R N 1.056 121.586 120.500 0.050 0.000 2.494 102 R HA 0.276 4.616 4.340 -0.001 0.000 0.305 102 R C -0.741 175.612 176.300 0.088 0.000 0.959 102 R CA -0.784 55.354 56.100 0.063 0.000 0.864 102 R CB 1.199 31.540 30.300 0.070 0.000 1.159 102 R HN -0.046 nan 8.270 nan 0.000 0.446 103 D N 1.937 122.386 120.400 0.082 0.000 2.449 103 D HA -0.079 4.560 4.640 -0.001 0.000 0.236 103 D C -0.755 175.647 176.300 0.171 0.000 1.149 103 D CA 0.713 54.773 54.000 0.100 0.000 0.878 103 D CB 0.483 41.318 40.800 0.057 0.000 1.198 103 D HN 0.333 nan 8.370 nan 0.000 0.446 104 F N 0.942 120.890 119.950 -0.003 0.000 2.403 104 F HA 0.483 5.009 4.527 -0.001 0.000 0.355 104 F C -0.410 175.387 175.800 -0.005 0.000 1.119 104 F CA -0.894 57.104 58.000 -0.003 0.000 1.007 104 F CB 0.830 39.826 39.000 -0.007 0.000 1.194 104 F HN 0.308 nan 8.300 nan 0.000 0.443 105 A N 7.854 130.413 122.820 -0.435 0.000 2.320 105 A HA 0.638 4.957 4.320 -0.001 0.000 0.287 105 A C -0.717 176.477 177.584 -0.649 0.000 1.181 105 A CA -0.427 51.369 52.037 -0.402 0.000 0.831 105 A CB 0.240 19.117 19.000 -0.206 0.000 1.102 105 A HN 0.799 nan 8.150 nan 0.000 0.513 106 I N 3.124 123.432 120.570 -0.437 0.000 2.433 106 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 106 I C -0.265 175.751 176.117 -0.170 0.000 1.001 106 I CA -0.757 60.333 61.300 -0.350 0.000 1.119 106 I CB 1.953 39.810 38.000 -0.238 0.000 1.289 106 I HN 0.526 nan 8.210 nan 0.000 0.438 107 K N 5.326 125.654 120.400 -0.120 0.000 2.156 107 K HA 0.326 4.645 4.320 -0.001 0.000 0.254 107 K C -0.352 176.238 176.600 -0.017 0.000 0.950 107 K CA -0.976 55.276 56.287 -0.058 0.000 0.849 107 K CB 1.738 34.210 32.500 -0.046 0.000 1.100 107 K HN 0.472 nan 8.250 nan 0.000 0.434 108 K N 0.521 120.918 120.400 -0.004 0.000 2.511 108 K HA -0.135 4.185 4.320 -0.001 0.000 0.277 108 K C 0.656 177.280 176.600 0.040 0.000 1.025 108 K CA 1.655 57.953 56.287 0.019 0.000 1.112 108 K CB -0.273 32.232 32.500 0.008 0.000 0.859 108 K HN 0.837 nan 8.250 nan 0.000 0.485 109 G N 3.248 112.099 108.800 0.085 0.000 2.194 109 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.236 109 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.236 109 G C -0.375 174.666 174.900 0.235 0.000 0.987 109 G CA 0.123 45.305 45.100 0.135 0.000 0.635 109 G HN 0.722 nan 8.290 nan 0.000 0.520 110 D N 0.882 121.367 120.400 0.141 0.000 2.382 110 D HA 0.369 5.009 4.640 -0.001 0.000 0.245 110 D C 0.983 177.325 176.300 0.069 0.000 1.120 110 D CA -0.037 54.023 54.000 0.101 0.000 0.890 110 D CB 0.506 41.322 40.800 0.027 0.000 1.201 110 D HN 0.283 nan 8.370 nan 0.000 0.433 111 R N 1.246 121.712 120.500 -0.056 0.000 2.316 111 R HA 0.148 4.488 4.340 -0.001 0.000 0.314 111 R C 0.850 177.098 176.300 -0.087 0.000 1.069 111 R CA -0.167 55.771 56.100 -0.270 0.000 0.959 111 R CB 0.781 30.874 30.300 -0.345 0.000 0.987 111 R HN 0.308 nan 8.270 nan 0.000 0.446 112 V N -0.923 118.950 119.914 -0.069 0.000 3.556 112 V HA 0.545 4.664 4.120 -0.001 0.000 0.287 112 V C 0.317 176.418 176.094 0.012 0.000 1.422 112 V CA 0.513 62.830 62.300 0.029 0.000 1.038 112 V CB 0.361 32.227 31.823 0.071 0.000 0.850 112 V HN 0.729 nan 8.190 nan 0.000 0.437 113 A N 0.749 123.552 122.820 -0.029 0.000 2.467 113 A HA 0.770 5.090 4.320 -0.001 0.000 0.301 113 A C -1.602 175.966 177.584 -0.027 0.000 1.126 113 A CA -0.301 51.731 52.037 -0.008 0.000 0.632 113 A CB 1.068 20.085 19.000 0.028 0.000 1.331 113 A HN 0.650 nan 8.150 nan 0.000 0.482 114 Q N -0.369 119.429 119.800 -0.003 0.000 2.421 114 Q HA 0.758 5.098 4.340 -0.001 0.000 0.280 114 Q C -1.671 174.344 176.000 0.024 0.000 1.085 114 Q CA -0.880 54.923 55.803 0.000 0.000 0.807 114 Q CB 2.057 30.783 28.738 -0.021 0.000 1.405 114 Q HN 1.043 nan 8.270 nan 0.000 0.419 115 L N 2.414 123.661 121.223 0.039 0.000 2.272 115 L HA 0.571 4.911 4.340 -0.001 0.000 0.289 115 L C -1.527 175.359 176.870 0.027 0.000 1.032 115 L CA -0.436 54.406 54.840 0.004 0.000 0.810 115 L CB 1.073 43.061 42.059 -0.118 0.000 1.205 115 L HN 0.727 nan 8.230 nan 0.000 0.422 116 I N 5.981 126.530 120.570 -0.034 0.000 2.404 116 I HA 0.280 4.450 4.170 -0.001 0.000 0.293 116 I C -0.479 175.561 176.117 -0.129 0.000 0.992 116 I CA -0.632 60.638 61.300 -0.050 0.000 1.149 116 I CB 1.688 39.646 38.000 -0.070 0.000 1.315 116 I HN 0.479 nan 8.210 nan 0.000 0.446 117 L N 6.543 127.721 121.223 -0.074 0.000 2.375 117 L HA 0.252 4.591 4.340 -0.001 0.000 0.276 117 L C 0.148 176.932 176.870 -0.144 0.000 1.162 117 L CA -0.317 54.452 54.840 -0.118 0.000 0.991 117 L CB -0.396 41.642 42.059 -0.035 0.000 1.315 117 L HN 0.507 nan 8.230 nan 0.000 0.431 118 E N 3.562 123.582 120.200 -0.300 0.000 2.259 118 E HA 0.169 4.518 4.350 -0.001 0.000 0.281 118 E C -0.272 176.286 176.600 -0.069 0.000 1.037 118 E CA -0.274 55.992 56.400 -0.223 0.000 0.854 118 E CB 1.376 30.818 29.700 -0.429 0.000 1.051 118 E HN 0.361 nan 8.360 nan 0.000 0.409 119 K N 3.299 123.702 120.400 0.005 0.000 2.368 119 K HA 0.305 4.624 4.320 -0.001 0.000 0.282 119 K C 0.457 177.118 176.600 0.101 0.000 1.035 119 K CA 0.053 56.371 56.287 0.051 0.000 0.973 119 K CB 0.425 32.946 32.500 0.034 0.000 0.957 119 K HN 0.463 nan 8.250 nan 0.000 0.474 120 I N -1.964 118.678 120.570 0.119 0.000 3.074 120 I HA 0.367 4.536 4.170 -0.001 0.000 0.310 120 I C -0.586 175.576 176.117 0.075 0.000 1.153 120 I CA -1.491 59.880 61.300 0.119 0.000 0.993 120 I CB 1.722 39.823 38.000 0.169 0.000 1.237 120 I HN 0.056 nan 8.210 nan 0.000 0.443 121 V N 3.140 123.087 119.914 0.054 0.000 2.405 121 V HA 0.124 4.244 4.120 -0.001 0.000 0.264 121 V C 0.024 176.139 176.094 0.035 0.000 1.048 121 V CA 0.155 62.478 62.300 0.038 0.000 0.966 121 V CB 0.395 32.234 31.823 0.027 0.000 1.015 121 V HN 0.957 nan 8.190 nan 0.000 0.477 122 D N 2.309 122.731 120.400 0.037 0.000 2.431 122 D HA 0.035 4.675 4.640 -0.001 0.000 0.213 122 D C 0.402 176.716 176.300 0.023 0.000 1.130 122 D CA -0.088 53.932 54.000 0.033 0.000 0.834 122 D CB 0.335 41.164 40.800 0.049 0.000 0.985 122 D HN 0.616 nan 8.370 nan 0.000 0.504 123 D N 0.065 120.478 120.400 0.021 0.000 2.819 123 D HA 0.329 4.969 4.640 -0.001 0.000 0.326 123 D C 0.105 176.413 176.300 0.013 0.000 1.408 123 D CA -0.759 53.251 54.000 0.016 0.000 0.811 123 D CB -0.208 40.603 40.800 0.018 0.000 1.148 123 D HN 0.173 nan 8.370 nan 0.000 0.457 124 A N 0.229 123.055 122.820 0.011 0.000 2.406 124 A HA 0.395 4.715 4.320 -0.001 0.000 0.243 124 A C 0.168 177.756 177.584 0.006 0.000 1.082 124 A CA -0.276 51.766 52.037 0.008 0.000 0.786 124 A CB 0.463 19.467 19.000 0.006 0.000 1.029 124 A HN 0.302 nan 8.150 nan 0.000 0.495 125 Q N 0.710 120.513 119.800 0.005 0.000 2.325 125 Q HA 0.550 4.889 4.340 -0.001 0.000 0.262 125 Q C -1.008 174.993 176.000 0.003 0.000 0.968 125 Q CA -0.217 55.589 55.803 0.004 0.000 0.877 125 Q CB 0.858 29.599 28.738 0.004 0.000 1.253 125 Q HN 0.674 nan 8.270 nan 0.000 0.448 126 I N 3.928 124.499 120.570 0.001 0.000 2.471 126 I HA 0.146 4.316 4.170 -0.001 0.000 0.286 126 I C -0.696 175.421 176.117 0.001 0.000 1.079 126 I CA -0.369 60.931 61.300 0.000 0.000 1.398 126 I CB 0.989 38.988 38.000 -0.001 0.000 1.403 126 I HN 0.352 nan 8.210 nan 0.000 0.530 127 V N 7.864 127.778 119.914 0.001 0.000 2.407 127 V HA 0.242 4.362 4.120 -0.001 0.000 0.291 127 V C -0.000 176.094 176.094 0.000 0.000 1.018 127 V CA -0.684 61.617 62.300 0.001 0.000 0.842 127 V CB 1.798 33.622 31.823 0.001 0.000 0.996 127 V HN 0.351 nan 8.190 nan 0.000 0.426 128 V N 6.507 126.420 119.914 -0.000 0.000 2.461 128 V HA 0.481 4.600 4.120 -0.001 0.000 0.275 128 V C 0.142 176.236 176.094 -0.000 0.000 1.047 128 V CA -0.165 62.135 62.300 -0.001 0.000 0.955 128 V CB 1.520 33.342 31.823 -0.001 0.000 0.988 128 V HN 0.740 nan 8.190 nan 0.000 0.471 129 V N 1.255 121.168 119.914 -0.000 0.000 2.914 129 V HA 0.611 4.730 4.120 -0.001 0.000 0.314 129 V C 0.453 176.547 176.094 -0.000 0.000 1.084 129 V CA -0.665 61.635 62.300 -0.000 0.000 0.963 129 V CB 2.150 33.973 31.823 -0.000 0.000 1.025 129 V HN 0.593 nan 8.190 nan 0.000 0.432 130 D N 1.162 121.562 120.400 -0.000 0.000 2.224 130 D HA 0.081 4.721 4.640 -0.001 0.000 0.205 130 D C 0.851 177.151 176.300 -0.001 0.000 0.965 130 D CA 1.800 55.800 54.000 -0.001 0.000 0.852 130 D CB 0.711 41.510 40.800 -0.000 0.000 0.947 130 D HN 0.739 nan 8.370 nan 0.000 0.494 131 S N -1.026 114.674 115.700 -0.001 0.000 2.533 131 S HA 0.296 4.766 4.470 -0.001 0.000 0.271 131 S C 0.366 174.966 174.600 -0.000 0.000 1.143 131 S CA -0.719 57.481 58.200 -0.001 0.000 0.891 131 S CB 0.845 64.044 63.200 -0.001 0.000 1.105 131 S HN -0.046 nan 8.310 nan 0.000 0.468 132 L N 2.363 123.586 121.223 -0.000 0.000 2.478 132 L HA 0.168 4.508 4.340 -0.001 0.000 0.223 132 L C 1.289 178.159 176.870 0.000 0.000 1.140 132 L CA 0.637 55.477 54.840 -0.000 0.000 0.842 132 L CB -0.295 41.764 42.059 -0.000 0.000 0.953 132 L HN 0.685 nan 8.230 nan 0.000 0.452 133 E N 0.000 120.200 120.200 -0.000 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 133 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 133 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440