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 1szz_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFTT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S 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 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 V N 1.954 121.856 119.914 -0.020 0.000 2.427 2 V HA 0.595 4.715 4.120 0.000 0.000 0.286 2 V C 0.296 176.352 176.094 -0.063 0.000 1.034 2 V CA -0.586 61.682 62.300 -0.054 0.000 0.893 2 V CB 1.313 33.057 31.823 -0.131 0.000 0.982 2 V HN 0.798 nan 8.190 nan 0.000 0.452 3 R N 2.505 122.970 120.500 -0.058 0.000 2.758 3 R HA 0.506 4.846 4.340 0.000 0.000 0.265 3 R C -0.358 175.905 176.300 -0.061 0.000 1.016 3 R CA -1.030 55.040 56.100 -0.051 0.000 1.040 3 R CB 1.950 32.228 30.300 -0.037 0.000 1.152 3 R HN 0.594 nan 8.270 nan 0.000 0.503 4 K N 1.548 121.920 120.400 -0.048 0.000 2.237 4 K HA 0.247 4.567 4.320 0.000 0.000 0.270 4 K C -0.463 176.115 176.600 -0.035 0.000 1.015 4 K CA -0.174 56.088 56.287 -0.042 0.000 0.949 4 K CB 0.581 33.063 32.500 -0.030 0.000 0.976 4 K HN 0.418 nan 8.250 nan 0.000 0.472 5 I N 5.614 126.167 120.570 -0.027 0.000 2.336 5 I HA 0.166 4.336 4.170 0.000 0.000 0.292 5 I C -0.088 176.018 176.117 -0.018 0.000 0.991 5 I CA -0.889 60.396 61.300 -0.025 0.000 1.227 5 I CB 1.302 39.297 38.000 -0.010 0.000 1.366 5 I HN 0.467 nan 8.210 nan 0.000 0.466 6 L N 6.588 127.792 121.223 -0.031 0.000 2.416 6 L HA 0.286 4.626 4.340 0.000 0.000 0.272 6 L C 0.435 177.298 176.870 -0.012 0.000 1.161 6 L CA -0.436 54.390 54.840 -0.023 0.000 0.845 6 L CB -0.134 41.903 42.059 -0.036 0.000 1.119 6 L HN 0.525 nan 8.230 nan 0.000 0.464 7 R N 3.230 123.733 120.500 0.005 0.000 2.500 7 R HA 0.376 4.716 4.340 0.000 0.000 0.277 7 R C -0.150 176.161 176.300 0.018 0.000 1.026 7 R CA -0.979 55.135 56.100 0.022 0.000 1.058 7 R CB 1.212 31.532 30.300 0.033 0.000 1.078 7 R HN 0.654 nan 8.270 nan 0.000 0.509 8 M N 1.325 120.942 119.600 0.029 0.000 2.284 8 M HA 0.055 4.535 4.480 0.000 0.000 0.351 8 M C 0.495 176.804 176.300 0.015 0.000 1.443 8 M CA 1.980 57.291 55.300 0.018 0.000 1.031 8 M CB 0.156 32.766 32.600 0.017 0.000 1.893 8 M HN 0.954 nan 8.290 nan 0.000 0.456 9 G N 3.272 112.076 108.800 0.005 0.000 3.288 9 G HA2 -0.188 3.772 3.960 0.000 0.000 0.195 9 G HA3 -0.188 3.772 3.960 0.000 0.000 0.195 9 G C -0.240 174.662 174.900 0.002 0.000 1.093 9 G CA -0.062 45.042 45.100 0.006 0.000 0.852 9 G HN 0.723 nan 8.290 nan 0.000 0.453 10 D N 2.980 123.381 120.400 0.001 0.000 2.450 10 D HA 0.240 4.880 4.640 0.000 0.000 0.247 10 D C -0.273 176.023 176.300 -0.007 0.000 1.162 10 D CA -0.704 53.294 54.000 -0.003 0.000 0.879 10 D CB 1.855 42.651 40.800 -0.006 0.000 1.163 10 D HN 0.219 nan 8.370 nan 0.000 0.472 11 P HA -0.129 nan 4.420 nan 0.000 0.222 11 P C 1.850 179.144 177.300 -0.009 0.000 1.147 11 P CA 0.175 63.270 63.100 -0.008 0.000 0.790 11 P CB 0.439 32.135 31.700 -0.006 0.000 0.780 12 I N 0.235 120.798 120.570 -0.011 0.000 2.194 12 I HA -0.216 3.954 4.170 0.000 0.000 0.246 12 I C 2.412 178.519 176.117 -0.016 0.000 1.093 12 I CA 1.335 62.627 61.300 -0.014 0.000 1.355 12 I CB -1.364 36.626 38.000 -0.018 0.000 1.046 12 I HN 0.004 nan 8.210 nan 0.000 0.413 13 L N 0.003 121.215 121.223 -0.019 0.000 2.549 13 L HA -0.149 4.191 4.340 0.000 0.000 0.230 13 L C 2.005 178.876 176.870 0.001 0.000 1.162 13 L CA 0.681 55.512 54.840 -0.016 0.000 0.834 13 L CB -0.415 41.634 42.059 -0.017 0.000 0.947 13 L HN 0.223 nan 8.230 nan 0.000 0.452 14 R N -0.464 120.033 120.500 -0.005 0.000 2.437 14 R HA 0.227 4.567 4.340 0.000 0.000 0.257 14 R C 0.246 176.542 176.300 -0.007 0.000 0.927 14 R CA 0.075 56.171 56.100 -0.007 0.000 1.078 14 R CB 0.243 30.535 30.300 -0.012 0.000 1.161 14 R HN 0.267 nan 8.270 nan 0.000 0.529 15 K N 0.867 121.263 120.400 -0.006 0.000 2.087 15 K HA 0.407 4.727 4.320 0.000 0.000 0.255 15 K C 0.137 176.735 176.600 -0.003 0.000 0.988 15 K CA -0.536 55.747 56.287 -0.006 0.000 0.915 15 K CB 1.435 33.932 32.500 -0.005 0.000 1.043 15 K HN -0.139 nan 8.250 nan 0.000 0.457 16 I N 2.192 122.759 120.570 -0.004 0.000 2.396 16 I HA 0.006 4.176 4.170 0.000 0.000 0.289 16 I C 0.120 176.238 176.117 0.001 0.000 1.056 16 I CA -0.044 61.255 61.300 -0.002 0.000 1.365 16 I CB 1.044 39.041 38.000 -0.004 0.000 1.407 16 I HN 0.510 nan 8.210 nan 0.000 0.509 17 S N 6.084 121.786 115.700 0.004 0.000 2.576 17 S HA 0.161 4.632 4.470 0.000 0.000 0.276 17 S C -0.023 174.583 174.600 0.009 0.000 1.339 17 S CA -0.786 57.418 58.200 0.008 0.000 1.039 17 S CB 0.684 63.890 63.200 0.011 0.000 0.902 17 S HN 0.654 nan 8.310 nan 0.000 0.516 18 E N 1.362 121.569 120.200 0.012 0.000 2.232 18 E HA 0.519 4.869 4.350 0.000 0.000 0.264 18 E C -3.046 173.564 176.600 0.018 0.000 0.973 18 E CA -2.632 53.775 56.400 0.012 0.000 0.849 18 E CB 0.091 29.796 29.700 0.009 0.000 1.198 18 E HN 0.157 nan 8.360 nan 0.000 0.407 19 P HA -0.108 nan 4.420 nan 0.000 0.269 19 P C -0.858 176.451 177.300 0.014 0.000 1.205 19 P CA 0.031 63.141 63.100 0.016 0.000 0.780 19 P CB 0.408 32.113 31.700 0.009 0.000 0.858 20 V N 1.103 121.024 119.914 0.011 0.000 2.435 20 V HA 0.351 4.471 4.120 0.000 0.000 0.290 20 V C 0.624 176.690 176.094 -0.046 0.000 1.030 20 V CA -0.498 61.794 62.300 -0.012 0.000 0.881 20 V CB 1.266 33.089 31.823 0.000 0.000 0.983 20 V HN 0.652 nan 8.190 nan 0.000 0.445 21 T N 0.691 115.205 114.554 -0.068 0.000 2.904 21 T HA 0.434 4.784 4.350 0.000 0.000 0.290 21 T C 1.194 175.830 174.700 -0.107 0.000 1.018 21 T CA 0.208 62.265 62.100 -0.071 0.000 1.075 21 T CB 1.397 70.230 68.868 -0.058 0.000 0.986 21 T HN 0.904 nan 8.240 nan 0.000 0.523 22 E N 0.839 120.989 120.200 -0.083 0.000 2.463 22 E HA -0.092 4.258 4.350 0.000 0.000 0.201 22 E C 1.220 177.757 176.600 -0.105 0.000 1.045 22 E CA 1.421 57.767 56.400 -0.090 0.000 0.872 22 E CB -0.834 28.827 29.700 -0.064 0.000 0.797 22 E HN 0.826 nan 8.360 nan 0.000 0.538 23 D N -0.240 120.097 120.400 -0.105 0.000 2.414 23 D HA 0.016 4.656 4.640 0.000 0.000 0.237 23 D C 1.838 178.053 176.300 -0.141 0.000 0.975 23 D CA 0.753 54.696 54.000 -0.096 0.000 0.917 23 D CB -0.307 40.456 40.800 -0.062 0.000 1.061 23 D HN 0.567 nan 8.370 nan 0.000 0.480 24 E N 0.697 120.796 120.200 -0.168 0.000 2.147 24 E HA -0.206 4.144 4.350 0.000 0.000 0.199 24 E C 2.002 178.315 176.600 -0.478 0.000 1.005 24 E CA 1.079 57.348 56.400 -0.219 0.000 0.810 24 E CB -0.422 29.166 29.700 -0.187 0.000 0.736 24 E HN 0.416 nan 8.360 nan 0.000 0.460 25 I N -0.925 119.235 120.570 -0.683 0.000 2.953 25 I HA -0.216 3.954 4.170 0.000 0.000 0.271 25 I C 1.773 177.689 176.117 -0.335 0.000 1.286 25 I CA 1.447 62.138 61.300 -1.014 0.000 1.449 25 I CB -0.273 37.388 38.000 -0.565 0.000 1.086 25 I HN -0.033 nan 8.210 nan 0.000 0.483 26 Q N 0.660 120.363 119.800 -0.162 0.000 2.378 26 Q HA 0.293 4.633 4.340 0.000 0.000 0.229 26 Q C 1.239 177.269 176.000 0.050 0.000 0.882 26 Q CA 0.622 56.418 55.803 -0.011 0.000 0.936 26 Q CB 0.216 28.939 28.738 -0.025 0.000 1.092 26 Q HN 0.727 nan 8.270 nan 0.000 0.535 27 T N 0.390 114.968 114.554 0.040 0.000 2.933 27 T HA 0.129 4.479 4.350 0.000 0.000 0.306 27 T C 1.126 175.912 174.700 0.144 0.000 1.045 27 T CA 0.797 62.947 62.100 0.083 0.000 1.143 27 T CB 0.252 69.170 68.868 0.084 0.000 1.003 27 T HN 0.249 nan 8.240 nan 0.000 0.540 28 K N 1.765 122.225 120.400 0.099 0.000 2.147 28 K HA 0.173 4.493 4.320 0.000 0.000 0.205 28 K C 2.455 179.115 176.600 0.100 0.000 1.049 28 K CA 1.948 58.291 56.287 0.092 0.000 0.936 28 K CB -1.497 31.038 32.500 0.058 0.000 0.722 28 K HN 1.003 nan 8.250 nan 0.000 0.446 29 E N 0.082 120.345 120.200 0.105 0.000 2.110 29 E HA -0.091 4.259 4.350 0.000 0.000 0.193 29 E C 1.819 178.496 176.600 0.128 0.000 0.988 29 E CA 1.359 57.816 56.400 0.095 0.000 0.804 29 E CB -0.765 28.987 29.700 0.086 0.000 0.745 29 E HN 0.725 nan 8.360 nan 0.000 0.458 30 F N 1.949 121.914 119.950 0.025 0.000 2.031 30 F HA -0.033 4.494 4.527 0.000 0.000 0.295 30 F C 2.925 178.750 175.800 0.042 0.000 1.133 30 F CA 3.406 61.424 58.000 0.031 0.000 1.188 30 F CB -0.739 38.279 39.000 0.031 0.000 0.974 30 F HN 0.300 nan 8.300 nan 0.000 0.473 31 K N 0.565 121.005 120.400 0.068 0.000 2.127 31 K HA -0.250 4.070 4.320 0.000 0.000 0.208 31 K C 2.130 178.673 176.600 -0.094 0.000 1.047 31 K CA 2.706 58.965 56.287 -0.046 0.000 0.927 31 K CB -2.036 30.512 32.500 0.080 0.000 0.716 31 K HN 0.597 nan 8.250 nan 0.000 0.450 32 K N 0.318 120.692 120.400 -0.044 0.000 2.057 32 K HA 0.199 4.519 4.320 0.000 0.000 0.206 32 K C 2.296 178.857 176.600 -0.065 0.000 1.050 32 K CA 1.451 57.719 56.287 -0.033 0.000 0.935 32 K CB -0.814 31.685 32.500 -0.002 0.000 0.715 32 K HN 0.390 nan 8.250 nan 0.000 0.439 33 L N 0.828 121.982 121.223 -0.115 0.000 1.989 33 L HA -0.149 4.191 4.340 0.000 0.000 0.211 33 L C 2.335 179.118 176.870 -0.146 0.000 1.071 33 L CA 1.672 56.435 54.840 -0.127 0.000 0.749 33 L CB -0.363 41.604 42.059 -0.153 0.000 0.890 33 L HN 0.394 nan 8.230 nan 0.000 0.431 34 I N 0.179 120.594 120.570 -0.259 0.000 2.053 34 I HA -0.397 3.773 4.170 0.000 0.000 0.236 34 I C 3.018 179.179 176.117 0.073 0.000 1.038 34 I CA 2.265 63.487 61.300 -0.130 0.000 1.304 34 I CB -2.043 35.856 38.000 -0.168 0.000 1.023 34 I HN 0.392 nan 8.210 nan 0.000 0.395 35 R N 0.955 121.483 120.500 0.048 0.000 2.159 35 R HA -0.270 4.070 4.340 0.000 0.000 0.249 35 R C 1.933 178.292 176.300 0.098 0.000 1.136 35 R CA 2.492 58.642 56.100 0.084 0.000 0.951 35 R CB -1.976 28.336 30.300 0.021 0.000 0.876 35 R HN 0.502 nan 8.270 nan 0.000 0.440 36 D N 0.197 120.618 120.400 0.034 0.000 2.106 36 D HA -0.155 4.485 4.640 0.000 0.000 0.191 36 D C 2.178 178.493 176.300 0.025 0.000 0.997 36 D CA 1.923 55.935 54.000 0.021 0.000 0.834 36 D CB -0.362 40.432 40.800 -0.010 0.000 0.956 36 D HN 0.556 nan 8.370 nan 0.000 0.448 37 M N -0.572 119.021 119.600 -0.011 0.000 2.110 37 M HA -0.219 4.261 4.480 0.000 0.000 0.257 37 M C 2.240 178.508 176.300 -0.053 0.000 1.071 37 M CA 1.494 56.752 55.300 -0.071 0.000 1.096 37 M CB -0.565 31.942 32.600 -0.155 0.000 1.300 37 M HN -0.001 nan 8.290 nan 0.000 0.411 38 F N 0.512 120.452 119.950 -0.017 0.000 2.026 38 F HA -0.255 4.272 4.527 0.000 0.000 0.296 38 F C 2.734 178.545 175.800 0.020 0.000 1.133 38 F CA 2.066 60.069 58.000 0.004 0.000 1.188 38 F CB -1.038 37.961 39.000 -0.001 0.000 0.968 38 F HN 0.151 nan 8.300 nan 0.000 0.476 39 T N -1.006 113.687 114.554 0.232 0.000 2.760 39 T HA -0.224 4.126 4.350 0.000 0.000 0.269 39 T C 1.812 176.588 174.700 0.125 0.000 1.047 39 T CA 1.915 64.103 62.100 0.146 0.000 1.139 39 T CB -0.660 68.264 68.868 0.094 0.000 0.855 39 T HN 0.310 nan 8.240 nan 0.000 0.471 40 T N 1.827 116.430 114.554 0.083 0.000 2.770 40 T HA 0.052 4.402 4.350 0.000 0.000 0.263 40 T C 1.938 176.692 174.700 0.090 0.000 1.039 40 T CA 1.164 63.295 62.100 0.051 0.000 1.142 40 T CB -0.334 68.533 68.868 -0.000 0.000 0.868 40 T HN 0.354 nan 8.240 nan 0.000 0.435 41 M N 1.016 120.653 119.600 0.062 0.000 2.065 41 M HA -0.141 4.339 4.480 0.000 0.000 0.259 41 M C 2.364 178.734 176.300 0.117 0.000 1.069 41 M CA 1.587 56.925 55.300 0.063 0.000 1.110 41 M CB -0.101 32.494 32.600 -0.008 0.000 1.328 41 M HN -0.046 nan 8.290 nan 0.000 0.405 42 R N -0.446 120.140 120.500 0.143 0.000 2.117 42 R HA -0.218 4.122 4.340 0.000 0.000 0.243 42 R C 2.348 178.719 176.300 0.119 0.000 1.143 42 R CA 1.751 57.932 56.100 0.136 0.000 0.968 42 R CB -1.645 28.742 30.300 0.145 0.000 0.863 42 R HN 0.668 nan 8.270 nan 0.000 0.444 43 H N 0.613 119.715 119.070 0.055 0.000 2.299 43 H HA 0.010 4.566 4.556 0.000 0.000 0.302 43 H C 1.356 176.711 175.328 0.044 0.000 1.078 43 H CA 1.843 57.917 56.048 0.042 0.000 1.323 43 H CB 0.087 29.870 29.762 0.036 0.000 1.381 43 H HN 0.154 nan 8.280 nan 0.000 0.498 44 A N 0.494 123.485 122.820 0.286 0.000 2.235 44 A HA -0.007 4.313 4.320 0.000 0.000 0.208 44 A C 0.524 178.178 177.584 0.116 0.000 1.172 44 A CA 0.715 52.879 52.037 0.212 0.000 0.786 44 A CB -0.318 18.799 19.000 0.196 0.000 0.804 44 A HN 0.679 nan 8.150 nan 0.000 0.479 45 E N -1.535 118.719 120.200 0.090 0.000 2.358 45 E HA -0.156 4.194 4.350 0.000 0.000 0.246 45 E C 0.515 177.220 176.600 0.175 0.000 1.127 45 E CA 0.160 56.619 56.400 0.098 0.000 0.726 45 E CB -2.029 27.709 29.700 0.064 0.000 1.272 45 E HN 0.705 nan 8.360 nan 0.000 0.390 46 G N -0.609 108.279 108.800 0.146 0.000 2.488 46 G HA2 0.463 4.423 3.960 0.000 0.000 0.318 46 G HA3 0.463 4.423 3.960 0.000 0.000 0.318 46 G C 0.795 175.776 174.900 0.136 0.000 1.188 46 G CA -0.464 44.716 45.100 0.134 0.000 0.944 46 G HN 0.057 nan 8.290 nan 0.000 0.495 47 V N -0.046 119.923 119.914 0.093 0.000 3.644 47 V HA 0.434 4.554 4.120 0.000 0.000 0.267 47 V C 1.250 177.363 176.094 0.032 0.000 1.277 47 V CA 1.034 63.385 62.300 0.084 0.000 1.096 47 V CB -0.075 31.779 31.823 0.051 0.000 0.828 47 V HN 1.025 nan 8.190 nan 0.000 0.446 48 G N -0.368 108.441 108.800 0.015 0.000 2.623 48 G HA2 0.631 4.591 3.960 0.000 0.000 0.290 48 G HA3 0.631 4.591 3.960 0.000 0.000 0.290 48 G C -2.431 172.471 174.900 0.003 0.000 1.437 48 G CA -0.432 44.664 45.100 -0.006 0.000 0.798 48 G HN -0.030 nan 8.290 nan 0.000 0.488 49 L N -0.337 120.864 121.223 -0.037 0.000 2.556 49 L HA 0.848 5.188 4.340 0.000 0.000 0.257 49 L C -0.706 176.132 176.870 -0.053 0.000 0.955 49 L CA -0.414 54.402 54.840 -0.041 0.000 0.850 49 L CB 2.009 44.011 42.059 -0.096 0.000 1.398 49 L HN 1.423 nan 8.230 nan 0.000 0.412 50 A N 2.638 125.432 122.820 -0.044 0.000 2.343 50 A HA 0.774 5.094 4.320 0.000 0.000 0.316 50 A C 0.912 178.452 177.584 -0.074 0.000 1.104 50 A CA -0.004 52.008 52.037 -0.041 0.000 0.768 50 A CB 1.406 20.423 19.000 0.027 0.000 1.213 50 A HN 1.434 nan 8.150 nan 0.000 0.456 51 A N 4.168 126.957 122.820 -0.052 0.000 1.923 51 A HA -0.164 4.157 4.320 0.000 0.000 0.222 51 A C 0.160 177.712 177.584 -0.053 0.000 1.258 51 A CA 2.578 54.589 52.037 -0.043 0.000 0.670 51 A CB -1.717 17.276 19.000 -0.011 0.000 0.834 51 A HN 0.654 nan 8.150 nan 0.000 0.470 52 P HA -0.215 nan 4.420 nan 0.000 0.216 52 P C 1.340 178.577 177.300 -0.104 0.000 1.153 52 P CA 1.775 64.836 63.100 -0.065 0.000 0.858 52 P CB -0.310 31.358 31.700 -0.054 0.000 0.789 53 Q N -0.295 119.404 119.800 -0.168 0.000 2.389 53 Q HA -0.152 4.188 4.340 0.000 0.000 0.213 53 Q C 1.911 177.849 176.000 -0.103 0.000 0.989 53 Q CA 1.274 56.964 55.803 -0.188 0.000 0.891 53 Q CB -0.559 28.036 28.738 -0.237 0.000 0.923 53 Q HN 0.461 nan 8.270 nan 0.000 0.455 54 I N -6.712 113.811 120.570 -0.078 0.000 4.154 54 I HA 0.459 4.629 4.170 0.000 0.000 0.334 54 I C 0.930 177.022 176.117 -0.041 0.000 1.371 54 I CA 0.349 61.616 61.300 -0.054 0.000 1.110 54 I CB 0.993 38.963 38.000 -0.050 0.000 1.085 54 I HN 0.064 nan 8.210 nan 0.000 0.398 55 G N 2.169 110.944 108.800 -0.042 0.000 2.184 55 G HA2 -0.135 3.825 3.960 0.000 0.000 0.206 55 G HA3 -0.135 3.825 3.960 0.000 0.000 0.206 55 G C -0.362 174.527 174.900 -0.018 0.000 0.995 55 G CA -0.291 44.792 45.100 -0.028 0.000 0.651 55 G HN 0.230 nan 8.290 nan 0.000 0.511 56 I N 1.244 121.803 120.570 -0.018 0.000 2.355 56 I HA 0.506 4.676 4.170 0.000 0.000 0.288 56 I C 0.205 176.321 176.117 -0.001 0.000 0.999 56 I CA -0.978 60.320 61.300 -0.004 0.000 1.163 56 I CB 1.623 39.626 38.000 0.005 0.000 1.316 56 I HN -0.050 nan 8.210 nan 0.000 0.454 57 L N 7.731 128.956 121.223 0.004 0.000 2.423 57 L HA 0.318 4.658 4.340 0.000 0.000 0.249 57 L C 0.075 176.954 176.870 0.016 0.000 1.276 57 L CA 0.216 55.059 54.840 0.006 0.000 1.199 57 L CB -1.114 40.947 42.059 0.003 0.000 1.407 57 L HN 0.323 nan 8.230 nan 0.000 0.410 58 K N 1.150 121.564 120.400 0.024 0.000 2.468 58 K HA 0.331 4.651 4.320 0.000 0.000 0.252 58 K C -0.428 176.196 176.600 0.040 0.000 0.932 58 K CA -0.582 55.729 56.287 0.040 0.000 0.794 58 K CB 2.197 34.736 32.500 0.066 0.000 1.241 58 K HN 0.252 nan 8.250 nan 0.000 0.428 59 Q N 2.806 122.630 119.800 0.041 0.000 2.736 59 Q HA 0.177 4.517 4.340 0.000 0.000 0.234 59 Q C -0.210 175.823 176.000 0.055 0.000 1.354 59 Q CA 0.506 56.331 55.803 0.037 0.000 0.891 59 Q CB -0.486 28.272 28.738 0.034 0.000 1.665 59 Q HN 0.319 nan 8.270 nan 0.000 0.563 60 I N 1.624 122.220 120.570 0.043 0.000 2.478 60 I HA 0.387 4.557 4.170 0.000 0.000 0.287 60 I C -0.569 175.540 176.117 -0.014 0.000 1.042 60 I CA -0.972 60.357 61.300 0.048 0.000 1.067 60 I CB 1.961 40.007 38.000 0.075 0.000 1.233 60 I HN 0.073 nan 8.210 nan 0.000 0.431 61 V N 6.551 126.440 119.914 -0.042 0.000 2.864 61 V HA 0.591 4.711 4.120 0.000 0.000 0.314 61 V C -0.478 175.528 176.094 -0.147 0.000 1.073 61 V CA -0.788 61.453 62.300 -0.099 0.000 0.956 61 V CB 2.741 34.483 31.823 -0.135 0.000 1.023 61 V HN 0.388 nan 8.190 nan 0.000 0.435 62 V N 3.483 123.272 119.914 -0.209 0.000 2.569 62 V HA 0.655 4.775 4.120 0.000 0.000 0.301 62 V C -0.562 175.374 176.094 -0.264 0.000 1.044 62 V CA -0.504 61.581 62.300 -0.359 0.000 0.874 62 V CB 2.049 33.451 31.823 -0.701 0.000 1.002 62 V HN 0.814 nan 8.190 nan 0.000 0.424 63 V N 1.256 121.086 119.914 -0.139 0.000 3.001 63 V HA 1.119 5.239 4.120 0.000 0.000 0.314 63 V C 0.062 176.219 176.094 0.104 0.000 1.099 63 V CA -0.462 61.836 62.300 -0.004 0.000 0.989 63 V CB 2.034 33.908 31.823 0.085 0.000 1.040 63 V HN 1.315 nan 8.190 nan 0.000 0.434 64 G N 0.465 109.341 108.800 0.127 0.000 3.163 64 G HA2 0.326 4.286 3.960 0.000 0.000 0.266 64 G HA3 0.326 4.286 3.960 0.000 0.000 0.266 64 G C -0.141 174.854 174.900 0.158 0.000 3.692 64 G CA 0.381 45.590 45.100 0.182 0.000 0.490 64 G HN 1.131 nan 8.290 nan 0.000 0.318 65 S N 1.041 116.830 115.700 0.149 0.000 2.439 65 S HA 0.329 4.799 4.470 0.000 0.000 0.224 65 S C 1.432 176.103 174.600 0.118 0.000 1.029 65 S CA 2.029 60.326 58.200 0.161 0.000 0.946 65 S CB -0.286 63.026 63.200 0.186 0.000 0.797 65 S HN 2.140 nan 8.310 nan 0.000 0.504 66 E N 0.589 120.849 120.200 0.099 0.000 0.706 66 E HA 0.122 4.472 4.350 0.000 0.000 0.354 66 E C 0.338 176.967 176.600 0.048 0.000 0.731 66 E CA 1.684 58.126 56.400 0.069 0.000 1.332 66 E CB -2.706 27.036 29.700 0.069 0.000 0.404 66 E HN 1.581 nan 8.360 nan 0.000 0.359 67 D N -0.973 119.448 120.400 0.035 0.000 4.126 67 D HA 0.379 5.019 4.640 0.000 0.000 0.196 67 D C 0.776 177.084 176.300 0.013 0.000 1.247 67 D CA 1.708 55.718 54.000 0.017 0.000 1.065 67 D CB -1.526 39.278 40.800 0.006 0.000 0.655 67 D HN 2.101 nan 8.370 nan 0.000 0.765 68 N N 0.379 119.076 118.700 -0.004 0.000 2.307 68 N HA 0.491 5.231 4.740 0.000 0.000 0.248 68 N C 0.121 175.600 175.510 -0.051 0.000 1.322 68 N CA 1.111 54.154 53.050 -0.012 0.000 0.861 68 N CB 0.255 38.735 38.487 -0.012 0.000 1.303 68 N HN 1.106 nan 8.380 nan 0.000 0.498 69 E N -0.256 119.902 120.200 -0.070 0.000 2.161 69 E HA 0.422 4.773 4.350 0.000 0.000 0.263 69 E C 1.096 177.532 176.600 -0.274 0.000 1.185 69 E CA 0.203 56.528 56.400 -0.124 0.000 0.938 69 E CB 0.255 29.899 29.700 -0.092 0.000 1.023 69 E HN 0.652 nan 8.360 nan 0.000 0.433 70 R N 1.959 122.282 120.500 -0.294 0.000 3.385 70 R HA -0.210 4.130 4.340 0.000 0.000 0.368 70 R C -0.562 175.428 176.300 -0.517 0.000 0.508 70 R CA 1.507 57.309 56.100 -0.497 0.000 1.497 70 R CB -2.663 27.153 30.300 -0.805 0.000 1.814 70 R HN 0.671 nan 8.270 nan 0.000 0.356 71 Y N 1.055 121.353 120.300 -0.004 0.000 2.364 71 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 71 Y C -1.178 174.703 175.900 -0.033 0.000 0.975 71 Y CA -2.048 56.046 58.100 -0.010 0.000 1.089 71 Y CB 2.354 40.813 38.460 -0.001 0.000 1.192 71 Y HN 0.226 nan 8.280 nan 0.000 0.454 72 P HA 0.005 nan 4.420 nan 0.000 0.196 72 P C 1.306 178.611 177.300 0.008 0.000 1.166 72 P CA 0.727 63.855 63.100 0.046 0.000 0.854 72 P CB 0.003 31.724 31.700 0.034 0.000 0.701 73 G N 0.057 108.857 108.800 0.000 0.000 2.975 73 G HA2 -0.042 3.918 3.960 0.000 0.000 0.201 73 G HA3 -0.042 3.918 3.960 0.000 0.000 0.201 73 G C 0.097 174.946 174.900 -0.085 0.000 1.191 73 G CA 0.388 45.474 45.100 -0.024 0.000 0.913 73 G HN 0.314 nan 8.290 nan 0.000 0.505 74 T N 1.213 115.679 114.554 -0.147 0.000 2.758 74 T HA 0.403 4.753 4.350 0.000 0.000 0.285 74 T C -2.297 172.211 174.700 -0.320 0.000 0.981 74 T CA -0.955 60.887 62.100 -0.429 0.000 0.965 74 T CB 2.187 70.853 68.868 -0.336 0.000 0.927 74 T HN -0.152 nan 8.240 nan 0.000 0.448 75 P HA 0.123 nan 4.420 nan 0.000 0.237 75 P C -0.137 177.119 177.300 -0.072 0.000 1.723 75 P CA -0.282 62.721 63.100 -0.161 0.000 0.882 75 P CB -0.557 31.081 31.700 -0.103 0.000 1.810 76 D N -0.631 119.737 120.400 -0.053 0.000 3.009 76 D HA -0.226 4.414 4.640 0.000 0.000 0.075 76 D C -1.105 175.241 176.300 0.076 0.000 0.972 76 D CA 0.809 54.827 54.000 0.030 0.000 0.517 76 D CB -0.106 40.709 40.800 0.025 0.000 0.736 76 D HN 0.029 nan 8.370 nan 0.000 0.261 77 V N 4.211 124.190 119.914 0.107 0.000 2.483 77 V HA 0.446 4.567 4.120 0.000 0.000 0.297 77 V C -1.802 174.354 176.094 0.102 0.000 1.027 77 V CA -1.318 61.045 62.300 0.104 0.000 0.855 77 V CB 1.856 33.753 31.823 0.123 0.000 0.995 77 V HN 0.627 nan 8.190 nan 0.000 0.424 78 P HA 0.150 nan 4.420 nan 0.000 0.271 78 P C -0.163 177.216 177.300 0.131 0.000 1.216 78 P CA -0.177 62.980 63.100 0.096 0.000 0.776 78 P CB 0.898 32.647 31.700 0.081 0.000 0.881 79 E N 1.984 122.268 120.200 0.140 0.000 2.452 79 E HA 0.100 4.450 4.350 0.000 0.000 0.261 79 E C 0.441 177.170 176.600 0.214 0.000 0.987 79 E CA 0.656 57.186 56.400 0.216 0.000 0.926 79 E CB 0.341 30.105 29.700 0.107 0.000 0.934 79 E HN 0.371 nan 8.360 nan 0.000 0.452 80 R N 2.358 123.042 120.500 0.306 0.000 2.739 80 R HA 0.284 4.624 4.340 0.000 0.000 0.266 80 R C -2.046 174.380 176.300 0.210 0.000 1.044 80 R CA -0.635 55.598 56.100 0.221 0.000 0.885 80 R CB 0.686 31.057 30.300 0.119 0.000 1.260 80 R HN 0.346 nan 8.270 nan 0.000 0.477 81 I N 4.079 124.769 120.570 0.200 0.000 2.377 81 I HA 0.408 4.578 4.170 0.000 0.000 0.293 81 I C -0.445 175.749 176.117 0.130 0.000 0.987 81 I CA -0.517 60.881 61.300 0.162 0.000 1.185 81 I CB 1.701 39.841 38.000 0.233 0.000 1.341 81 I HN 0.371 nan 8.210 nan 0.000 0.455 82 I N 7.459 128.042 120.570 0.022 0.000 2.406 82 I HA 0.456 4.626 4.170 0.000 0.000 0.290 82 I C -0.497 175.671 176.117 0.084 0.000 0.999 82 I CA -0.521 60.766 61.300 -0.023 0.000 1.124 82 I CB 1.174 38.966 38.000 -0.348 0.000 1.289 82 I HN 0.325 nan 8.210 nan 0.000 0.441 83 L N 5.653 127.003 121.223 0.212 0.000 2.386 83 L HA 0.458 4.798 4.340 0.000 0.000 0.271 83 L C 0.336 177.305 176.870 0.165 0.000 0.993 83 L CA -0.719 54.225 54.840 0.174 0.000 0.819 83 L CB 1.646 43.822 42.059 0.194 0.000 1.294 83 L HN 0.639 nan 8.230 nan 0.000 0.414 84 N N 1.295 120.057 118.700 0.103 0.000 2.705 84 N HA -0.139 4.601 4.740 0.000 0.000 0.255 84 N C -2.452 173.124 175.510 0.110 0.000 1.008 84 N CA -0.343 52.758 53.050 0.085 0.000 0.742 84 N CB -1.019 37.513 38.487 0.075 0.000 0.906 84 N HN 0.410 nan 8.380 nan 0.000 0.541 85 P HA 0.191 nan 4.420 nan 0.000 0.275 85 P C -0.427 176.906 177.300 0.055 0.000 1.228 85 P CA 0.027 63.173 63.100 0.077 0.000 0.786 85 P CB 1.489 33.150 31.700 -0.065 0.000 0.927 86 V N 4.259 124.223 119.914 0.083 0.000 2.612 86 V HA 0.379 4.499 4.120 0.000 0.000 0.301 86 V C 0.334 176.465 176.094 0.060 0.000 1.059 86 V CA -0.489 61.846 62.300 0.059 0.000 0.886 86 V CB 1.670 33.534 31.823 0.067 0.000 1.007 86 V HN 0.440 nan 8.190 nan 0.000 0.426 87 I N 3.022 123.608 120.570 0.027 0.000 2.607 87 I HA 0.726 4.896 4.170 0.000 0.000 0.305 87 I C -0.104 176.027 176.117 0.023 0.000 0.995 87 I CA -0.315 61.000 61.300 0.026 0.000 1.148 87 I CB 2.491 40.490 38.000 -0.000 0.000 1.323 87 I HN 0.549 nan 8.210 nan 0.000 0.461 88 T N 4.424 118.995 114.554 0.028 0.000 3.109 88 T HA 0.325 4.675 4.350 0.000 0.000 0.311 88 T C -2.650 172.059 174.700 0.016 0.000 1.011 88 T CA -1.082 61.031 62.100 0.020 0.000 1.026 88 T CB 1.962 70.847 68.868 0.029 0.000 1.047 88 T HN 0.200 nan 8.240 nan 0.000 0.448 89 P HA 0.303 nan 4.420 nan 0.000 0.269 89 P C 0.150 177.454 177.300 0.006 0.000 1.209 89 P CA -0.233 62.866 63.100 -0.001 0.000 0.776 89 P CB 0.739 32.434 31.700 -0.009 0.000 0.876 90 L N -0.095 121.131 121.223 0.006 0.000 2.672 90 L HA 0.245 4.585 4.340 0.000 0.000 0.236 90 L C 1.009 177.883 176.870 0.006 0.000 1.092 90 L CA 0.541 55.388 54.840 0.010 0.000 0.887 90 L CB 0.459 42.528 42.059 0.016 0.000 1.168 90 L HN 0.395 nan 8.230 nan 0.000 0.502 91 T N -1.672 112.883 114.554 0.001 0.000 2.843 91 T HA 0.267 4.617 4.350 0.000 0.000 0.302 91 T C -0.040 174.657 174.700 -0.005 0.000 1.232 91 T CA -0.526 61.574 62.100 -0.000 0.000 1.009 91 T CB 1.813 70.682 68.868 0.001 0.000 1.254 91 T HN -0.243 nan 8.240 nan 0.000 0.504 92 K N 1.429 121.827 120.400 -0.004 0.000 2.404 92 K HA 0.182 4.502 4.320 0.000 0.000 0.194 92 K C -0.193 176.403 176.600 -0.007 0.000 1.023 92 K CA 0.027 56.310 56.287 -0.007 0.000 1.094 92 K CB 0.137 32.634 32.500 -0.005 0.000 0.841 92 K HN 0.569 nan 8.250 nan 0.000 0.523 93 D N 1.743 122.140 120.400 -0.004 0.000 2.341 93 D HA 0.039 4.679 4.640 0.000 0.000 0.245 93 D C 0.427 176.722 176.300 -0.008 0.000 1.106 93 D CA 0.513 54.511 54.000 -0.002 0.000 0.905 93 D CB 1.429 42.230 40.800 0.003 0.000 1.202 93 D HN 0.107 nan 8.370 nan 0.000 0.426 94 T N -2.015 112.536 114.554 -0.005 0.000 2.907 94 T HA 0.612 4.962 4.350 0.000 0.000 0.292 94 T C -0.427 174.273 174.700 -0.001 0.000 1.043 94 T CA -0.855 61.236 62.100 -0.015 0.000 1.003 94 T CB 1.420 70.273 68.868 -0.024 0.000 1.084 94 T HN 0.054 nan 8.240 nan 0.000 0.483 95 S N 1.110 116.804 115.700 -0.009 0.000 2.659 95 S HA 0.681 5.151 4.470 0.000 0.000 0.312 95 S C 0.576 175.174 174.600 -0.004 0.000 1.114 95 S CA -0.884 57.332 58.200 0.026 0.000 1.063 95 S CB 1.193 64.424 63.200 0.053 0.000 0.996 95 S HN 1.161 nan 8.310 nan 0.000 0.478 96 G N 1.408 110.211 108.800 0.004 0.000 2.569 96 G HA2 0.618 4.578 3.960 0.000 0.000 0.249 96 G HA3 0.618 4.578 3.960 0.000 0.000 0.249 96 G C -0.991 173.877 174.900 -0.054 0.000 1.216 96 G CA -0.027 44.949 45.100 -0.206 0.000 0.845 96 G HN 0.540 nan 8.290 nan 0.000 0.568 97 F N -0.961 118.677 119.950 -0.521 0.000 2.725 97 F HA 0.345 4.872 4.527 0.000 0.000 0.311 97 F C -1.696 173.965 175.800 -0.233 0.000 1.121 97 F CA -1.113 56.787 58.000 -0.166 0.000 0.978 97 F CB 1.363 40.289 39.000 -0.124 0.000 1.274 97 F HN 0.514 nan 8.300 nan 0.000 0.440 98 W N 4.813 126.185 121.300 0.121 0.000 2.367 98 W HA 0.450 5.110 4.660 0.000 0.000 0.329 98 W C -0.229 176.375 176.519 0.142 0.000 1.066 98 W CA -0.185 57.245 57.345 0.142 0.000 1.435 98 W CB 0.709 30.206 29.460 0.062 0.000 1.296 98 W HN 0.308 nan 8.180 nan 0.000 0.401 99 E N 1.422 121.660 120.200 0.063 0.000 2.283 99 E HA 0.689 5.039 4.350 0.000 0.000 0.267 99 E C 0.268 176.607 176.600 -0.435 0.000 1.045 99 E CA -0.638 55.621 56.400 -0.234 0.000 0.884 99 E CB 1.407 30.845 29.700 -0.436 0.000 1.106 99 E HN 0.485 nan 8.360 nan 0.000 0.408 100 G N 0.331 108.899 108.800 -0.386 0.000 2.719 100 G HA2 0.412 4.372 3.960 0.000 0.000 0.298 100 G HA3 0.412 4.372 3.960 0.000 0.000 0.298 100 G C -1.526 173.344 174.900 -0.049 0.000 1.433 100 G CA -0.403 44.577 45.100 -0.200 0.000 1.034 100 G HN 0.590 nan 8.290 nan 0.000 0.517 101 C N 4.300 123.759 119.300 0.266 0.000 2.351 101 C HA 0.527 4.987 4.460 0.000 0.000 0.326 101 C C 1.934 177.092 174.990 0.280 0.000 1.272 101 C CA -0.727 58.528 59.018 0.395 0.000 1.650 101 C CB -0.071 28.055 27.740 0.642 0.000 2.257 101 C HN 0.798 nan 8.230 nan 0.000 0.505 102 L N 3.671 125.022 121.223 0.212 0.000 2.137 102 L HA -0.135 4.205 4.340 0.000 0.000 0.213 102 L C 2.455 179.398 176.870 0.121 0.000 1.085 102 L CA 1.738 56.663 54.840 0.141 0.000 0.760 102 L CB -0.286 41.834 42.059 0.101 0.000 0.893 102 L HN 0.827 nan 8.230 nan 0.000 0.434 103 S N -1.410 114.363 115.700 0.123 0.000 2.561 103 S HA 0.042 4.512 4.470 0.000 0.000 0.225 103 S C 0.763 175.433 174.600 0.117 0.000 0.977 103 S CA 0.232 58.482 58.200 0.083 0.000 0.926 103 S CB 0.284 63.503 63.200 0.032 0.000 0.769 103 S HN 0.127 nan 8.310 nan 0.000 0.533 104 V N 4.103 124.126 119.914 0.182 0.000 2.320 104 V HA 0.250 4.370 4.120 0.000 0.000 0.257 104 V C -2.502 173.710 176.094 0.196 0.000 0.996 104 V CA -1.986 60.427 62.300 0.187 0.000 0.928 104 V CB 0.592 32.560 31.823 0.242 0.000 1.169 104 V HN 0.158 nan 8.190 nan 0.000 0.475 105 P HA 0.117 nan 4.420 nan 0.000 0.265 105 P C 0.977 178.362 177.300 0.142 0.000 1.193 105 P CA 1.341 64.524 63.100 0.139 0.000 0.765 105 P CB 1.092 32.863 31.700 0.118 0.000 0.823 106 G N 2.058 110.942 108.800 0.141 0.000 2.153 106 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 106 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 106 G C -0.036 174.933 174.900 0.116 0.000 0.994 106 G CA 0.283 45.476 45.100 0.156 0.000 0.698 106 G HN 0.553 nan 8.290 nan 0.000 0.521 107 M N -1.275 118.373 119.600 0.080 0.000 2.433 107 M HA 0.599 5.079 4.480 0.000 0.000 0.290 107 M C 0.064 176.485 176.300 0.203 0.000 1.173 107 M CA -0.758 54.543 55.300 0.002 0.000 0.905 107 M CB 2.385 34.879 32.600 -0.178 0.000 1.692 107 M HN 0.123 nan 8.290 nan 0.000 0.462 108 R N -0.042 120.600 120.500 0.237 0.000 2.939 108 R HA 0.941 5.281 4.340 0.000 0.000 0.254 108 R C -0.565 176.122 176.300 0.645 0.000 1.123 108 R CA -1.062 55.252 56.100 0.356 0.000 1.020 108 R CB 2.472 32.969 30.300 0.328 0.000 1.206 108 R HN 0.912 nan 8.270 nan 0.000 0.491 109 G N 0.251 109.369 108.800 0.530 0.000 2.759 109 G HA2 0.258 4.218 3.960 0.000 0.000 0.297 109 G HA3 0.258 4.218 3.960 0.000 0.000 0.297 109 G C -2.163 172.734 174.900 -0.005 0.000 1.434 109 G CA -0.488 44.907 45.100 0.492 0.000 0.980 109 G HN 0.418 nan 8.290 nan 0.000 0.531 110 Y N 2.108 122.044 120.300 -0.607 0.000 2.436 110 Y HA 0.501 5.051 4.550 0.000 0.000 0.336 110 Y C -0.197 175.486 175.900 -0.362 0.000 1.049 110 Y CA -0.031 57.548 58.100 -0.870 0.000 1.294 110 Y CB 1.008 38.774 38.460 -1.157 0.000 1.179 110 Y HN 0.328 nan 8.280 nan 0.000 0.520 111 V N 6.475 125.966 119.914 -0.704 0.000 2.577 111 V HA 0.297 4.417 4.120 0.000 0.000 0.303 111 V C -0.884 174.896 176.094 -0.523 0.000 1.042 111 V CA -1.210 60.816 62.300 -0.456 0.000 0.872 111 V CB 1.812 33.512 31.823 -0.205 0.000 0.998 111 V HN 0.665 nan 8.190 nan 0.000 0.423 112 E N 4.451 124.417 120.200 -0.389 0.000 2.134 112 E HA 0.650 5.000 4.350 0.000 0.000 0.278 112 E C -0.725 175.780 176.600 -0.159 0.000 0.959 112 E CA -0.617 55.620 56.400 -0.271 0.000 0.783 112 E CB 2.018 31.607 29.700 -0.185 0.000 1.095 112 E HN 0.533 nan 8.360 nan 0.000 0.399 113 R N 2.893 123.314 120.500 -0.132 0.000 2.854 113 R HA 0.438 4.778 4.340 0.000 0.000 0.271 113 R C -2.578 173.676 176.300 -0.076 0.000 0.994 113 R CA -2.211 53.828 56.100 -0.100 0.000 0.945 113 R CB 1.183 31.416 30.300 -0.112 0.000 1.194 113 R HN 0.302 nan 8.270 nan 0.000 0.476 114 P HA -0.003 nan 4.420 nan 0.000 0.269 114 P C -0.454 176.817 177.300 -0.048 0.000 1.217 114 P CA 0.069 63.143 63.100 -0.044 0.000 0.783 114 P CB 0.504 32.182 31.700 -0.036 0.000 0.898 115 N N -0.812 117.868 118.700 -0.033 0.000 2.200 115 N HA 0.082 4.822 4.740 0.000 0.000 0.224 115 N C -0.301 175.192 175.510 -0.027 0.000 1.179 115 N CA -0.083 52.947 53.050 -0.034 0.000 0.877 115 N CB 0.293 38.770 38.487 -0.016 0.000 1.072 115 N HN 0.298 nan 8.380 nan 0.000 0.519 116 Q N 0.890 120.678 119.800 -0.020 0.000 2.295 116 Q HA 0.456 4.796 4.340 0.000 0.000 0.259 116 Q C -1.512 174.486 176.000 -0.002 0.000 0.966 116 Q CA -0.619 55.179 55.803 -0.008 0.000 0.763 116 Q CB 1.928 30.667 28.738 0.001 0.000 1.283 116 Q HN 0.483 nan 8.270 nan 0.000 0.445 117 I N -0.883 119.689 120.570 0.004 0.000 2.865 117 I HA 0.671 4.841 4.170 0.000 0.000 0.302 117 I C -1.082 175.064 176.117 0.049 0.000 1.140 117 I CA -1.263 60.048 61.300 0.018 0.000 1.021 117 I CB 2.399 40.404 38.000 0.008 0.000 1.233 117 I HN 0.405 nan 8.210 nan 0.000 0.427 118 R N 5.600 126.136 120.500 0.060 0.000 2.239 118 R HA 0.608 4.948 4.340 0.000 0.000 0.332 118 R C -1.238 175.135 176.300 0.122 0.000 0.988 118 R CA -0.543 55.615 56.100 0.096 0.000 0.859 118 R CB 1.200 31.548 30.300 0.080 0.000 1.148 118 R HN 0.921 nan 8.270 nan 0.000 0.482 119 M N 3.515 123.226 119.600 0.184 0.000 2.472 119 M HA 0.322 4.802 4.480 0.000 0.000 0.331 119 M C -1.284 175.297 176.300 0.469 0.000 1.170 119 M CA -0.379 55.054 55.300 0.222 0.000 1.009 119 M CB 1.867 34.502 32.600 0.059 0.000 1.672 119 M HN 0.616 nan 8.290 nan 0.000 0.453 120 Q N 4.413 124.476 119.800 0.438 0.000 2.292 120 Q HA 0.493 4.833 4.340 0.000 0.000 0.270 120 Q C -1.681 174.636 176.000 0.528 0.000 1.024 120 Q CA -0.570 55.493 55.803 0.433 0.000 0.768 120 Q CB 1.763 30.613 28.738 0.187 0.000 1.250 120 Q HN 0.855 nan 8.270 nan 0.000 0.447 121 W N 1.881 123.242 121.300 0.101 0.000 3.898 121 W HA 0.818 5.478 4.660 0.000 0.000 0.387 121 W C -1.363 175.265 176.519 0.182 0.000 1.146 121 W CA -1.143 56.258 57.345 0.093 0.000 1.065 121 W CB 1.363 30.832 29.460 0.014 0.000 1.660 121 W HN 0.469 nan 8.180 nan 0.000 0.627 122 M N 2.764 122.552 119.600 0.312 0.000 2.449 122 M HA 0.153 4.633 4.480 0.000 0.000 0.291 122 M C -1.992 174.498 176.300 0.317 0.000 1.148 122 M CA -0.535 54.865 55.300 0.167 0.000 0.925 122 M CB 1.748 34.398 32.600 0.083 0.000 1.767 122 M HN 0.644 nan 8.290 nan 0.000 0.503 123 D N 2.344 122.929 120.400 0.308 0.000 2.440 123 D HA 0.287 4.927 4.640 0.000 0.000 0.258 123 D C 0.349 176.783 176.300 0.223 0.000 1.092 123 D CA -0.274 53.922 54.000 0.327 0.000 1.016 123 D CB 0.624 41.667 40.800 0.405 0.000 1.141 123 D HN 0.686 nan 8.370 nan 0.000 0.552 124 E N -0.040 120.314 120.200 0.257 0.000 2.233 124 E HA -0.220 4.130 4.350 0.000 0.000 0.199 124 E C 1.118 177.807 176.600 0.149 0.000 1.004 124 E CA 1.467 58.025 56.400 0.263 0.000 0.819 124 E CB -0.255 29.628 29.700 0.304 0.000 0.738 124 E HN 0.284 nan 8.360 nan 0.000 0.478 125 K N -1.162 119.310 120.400 0.121 0.000 2.361 125 K HA 0.223 4.543 4.320 0.000 0.000 0.196 125 K C 1.265 177.872 176.600 0.012 0.000 1.039 125 K CA 0.741 57.065 56.287 0.062 0.000 1.001 125 K CB 0.433 32.970 32.500 0.061 0.000 0.795 125 K HN 0.271 nan 8.250 nan 0.000 0.495 126 G N 0.237 109.042 108.800 0.009 0.000 2.179 126 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 126 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 126 G C -0.341 174.495 174.900 -0.106 0.000 0.990 126 G CA -0.426 44.649 45.100 -0.042 0.000 0.646 126 G HN 0.225 nan 8.290 nan 0.000 0.517 127 N N 1.495 120.105 118.700 -0.150 0.000 2.497 127 N HA 0.518 5.258 4.740 0.000 0.000 0.268 127 N C 0.408 175.591 175.510 -0.545 0.000 1.171 127 N CA 0.987 53.815 53.050 -0.370 0.000 0.948 127 N CB 0.962 39.166 38.487 -0.473 0.000 1.069 127 N HN 0.925 nan 8.380 nan 0.000 0.460 128 Q N 2.544 122.008 119.800 -0.560 0.000 2.290 128 Q HA 0.531 4.871 4.340 0.000 0.000 0.259 128 Q C -0.791 174.778 176.000 -0.718 0.000 0.941 128 Q CA -0.569 54.940 55.803 -0.490 0.000 0.912 128 Q CB 0.480 29.067 28.738 -0.253 0.000 1.244 128 Q HN 0.537 nan 8.270 nan 0.000 0.441 129 F N 0.644 120.193 119.950 -0.668 0.000 2.525 129 F HA 0.744 5.271 4.527 0.000 0.000 0.346 129 F C 0.646 176.127 175.800 -0.531 0.000 1.072 129 F CA -0.855 56.680 58.000 -0.775 0.000 1.033 129 F CB 2.136 40.211 39.000 -1.541 0.000 1.324 129 F HN 0.593 nan 8.300 nan 0.000 0.491 130 D N 0.691 121.035 120.400 -0.093 0.000 2.914 130 D HA 0.121 4.761 4.640 0.000 0.000 0.236 130 D C -1.236 175.152 176.300 0.147 0.000 1.405 130 D CA -0.061 53.980 54.000 0.069 0.000 0.900 130 D CB 0.192 41.009 40.800 0.027 0.000 1.518 130 D HN 0.702 nan 8.370 nan 0.000 0.548 131 E N -0.081 120.292 120.200 0.289 0.000 2.355 131 E HA 0.505 4.855 4.350 0.000 0.000 0.261 131 E C -0.359 176.383 176.600 0.238 0.000 0.943 131 E CA -1.061 55.492 56.400 0.255 0.000 0.806 131 E CB 2.076 31.960 29.700 0.307 0.000 1.286 131 E HN 0.152 nan 8.360 nan 0.000 0.424 132 T N 0.881 115.531 114.554 0.161 0.000 2.771 132 T HA 0.456 4.806 4.350 0.000 0.000 0.281 132 T C -0.517 174.241 174.700 0.096 0.000 0.982 132 T CA -0.720 61.449 62.100 0.116 0.000 0.978 132 T CB 0.163 69.078 68.868 0.078 0.000 0.930 132 T HN 0.236 nan 8.240 nan 0.000 0.447 133 I N 4.763 125.377 120.570 0.072 0.000 2.607 133 I HA 0.618 4.788 4.170 0.000 0.000 0.305 133 I C -0.167 175.936 176.117 -0.023 0.000 0.995 133 I CA -0.725 60.585 61.300 0.017 0.000 1.148 133 I CB 1.784 39.779 38.000 -0.008 0.000 1.323 133 I HN 0.839 nan 8.210 nan 0.000 0.461 134 D N 1.628 121.996 120.400 -0.054 0.000 2.596 134 D HA 0.615 5.255 4.640 0.000 0.000 0.262 134 D C 0.030 176.288 176.300 -0.070 0.000 1.210 134 D CA -0.125 53.844 54.000 -0.051 0.000 0.873 134 D CB 1.439 42.229 40.800 -0.017 0.000 1.408 134 D HN 0.856 nan 8.370 nan 0.000 0.441 135 G N -0.415 108.357 108.800 -0.046 0.000 2.749 135 G HA2 -0.337 3.623 3.960 0.000 0.000 0.242 135 G HA3 -0.337 3.623 3.960 0.000 0.000 0.242 135 G C 0.581 175.448 174.900 -0.055 0.000 1.364 135 G CA 0.384 45.473 45.100 -0.017 0.000 0.888 135 G HN 0.839 nan 8.290 nan 0.000 0.566 136 Y N 0.997 121.205 120.300 -0.153 0.000 2.150 136 Y HA -0.365 4.185 4.550 0.000 0.000 0.264 136 Y C 2.959 178.659 175.900 -0.334 0.000 1.278 136 Y CA 3.377 61.328 58.100 -0.249 0.000 1.089 136 Y CB -0.269 38.078 38.460 -0.188 0.000 0.903 136 Y HN 0.633 nan 8.280 nan 0.000 0.513 137 K N -0.522 119.689 120.400 -0.315 0.000 2.020 137 K HA -0.243 4.078 4.320 0.000 0.000 0.212 137 K C 2.374 178.489 176.600 -0.808 0.000 1.050 137 K CA 1.457 57.342 56.287 -0.671 0.000 0.929 137 K CB -0.718 31.393 32.500 -0.649 0.000 0.714 137 K HN 0.451 nan 8.250 nan 0.000 0.443 138 A N 1.885 124.408 122.820 -0.495 0.000 1.948 138 A HA -0.192 4.128 4.320 0.000 0.000 0.220 138 A C 2.122 179.535 177.584 -0.285 0.000 1.177 138 A CA 1.407 53.257 52.037 -0.313 0.000 0.636 138 A CB -0.527 18.369 19.000 -0.174 0.000 0.815 138 A HN 0.138 nan 8.150 nan 0.000 0.449 139 I N -0.294 120.051 120.570 -0.375 0.000 2.090 139 I HA -0.194 3.976 4.170 0.000 0.000 0.236 139 I C 2.562 178.434 176.117 -0.408 0.000 1.064 139 I CA 1.295 62.354 61.300 -0.402 0.000 1.324 139 I CB -1.641 36.011 38.000 -0.579 0.000 1.044 139 I HN 0.163 nan 8.210 nan 0.000 0.399 140 V N 0.913 120.465 119.914 -0.603 0.000 2.220 140 V HA -0.368 3.753 4.120 0.000 0.000 0.250 140 V C 2.434 178.474 176.094 -0.090 0.000 1.056 140 V CA 2.145 64.191 62.300 -0.423 0.000 1.016 140 V CB -1.114 30.412 31.823 -0.495 0.000 0.639 140 V HN 0.320 nan 8.190 nan 0.000 0.446 141 Y N 0.058 120.198 120.300 -0.266 0.000 2.062 141 Y HA -0.407 4.143 4.550 0.000 0.000 0.276 141 Y C 2.905 178.699 175.900 -0.177 0.000 1.189 141 Y CA 1.879 59.843 58.100 -0.227 0.000 1.130 141 Y CB -0.349 37.953 38.460 -0.262 0.000 0.959 141 Y HN 0.377 nan 8.280 nan 0.000 0.499 142 Q N -1.030 118.773 119.800 0.005 0.000 2.084 142 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 142 Q C 1.987 177.942 176.000 -0.075 0.000 0.978 142 Q CA 1.696 57.469 55.803 -0.051 0.000 0.844 142 Q CB -0.364 28.329 28.738 -0.075 0.000 0.898 142 Q HN 0.601 nan 8.270 nan 0.000 0.426 143 H N 0.950 119.915 119.070 -0.175 0.000 2.290 143 H HA -0.147 4.409 4.556 0.000 0.000 0.298 143 H C 1.938 177.128 175.328 -0.231 0.000 1.087 143 H CA 1.899 57.820 56.048 -0.211 0.000 1.291 143 H CB 0.266 29.897 29.762 -0.219 0.000 1.369 143 H HN 0.117 nan 8.280 nan 0.000 0.492 144 E N 0.046 120.224 120.200 -0.037 0.000 2.031 144 E HA -0.207 4.143 4.350 0.000 0.000 0.193 144 E C 2.665 179.204 176.600 -0.102 0.000 0.994 144 E CA 1.096 57.476 56.400 -0.034 0.000 0.800 144 E CB -1.279 28.438 29.700 0.028 0.000 0.752 144 E HN 0.535 nan 8.360 nan 0.000 0.447 145 C N 1.832 121.071 119.300 -0.103 0.000 2.398 145 C HA -0.191 4.269 4.460 0.000 0.000 0.279 145 C C 2.177 177.099 174.990 -0.113 0.000 1.250 145 C CA 1.134 60.095 59.018 -0.095 0.000 1.786 145 C CB -0.954 26.732 27.740 -0.089 0.000 2.018 145 C HN 0.305 nan 8.230 nan 0.000 0.494 146 D N -0.518 119.763 120.400 -0.200 0.000 2.123 146 D HA -0.128 4.512 4.640 0.000 0.000 0.196 146 D C 2.037 178.220 176.300 -0.196 0.000 0.992 146 D CA 1.329 55.188 54.000 -0.233 0.000 0.833 146 D CB -0.584 40.006 40.800 -0.351 0.000 0.954 146 D HN 0.634 nan 8.370 nan 0.000 0.455 147 H N 0.064 119.045 119.070 -0.149 0.000 2.421 147 H HA -0.030 4.526 4.556 0.000 0.000 0.298 147 H C 2.288 177.570 175.328 -0.077 0.000 1.087 147 H CA 0.563 56.542 56.048 -0.116 0.000 1.330 147 H CB -0.267 29.427 29.762 -0.113 0.000 1.388 147 H HN 0.237 nan 8.280 nan 0.000 0.526 148 L N 0.330 121.580 121.223 0.045 0.000 2.191 148 L HA -0.148 4.192 4.340 0.000 0.000 0.212 148 L C 1.646 178.516 176.870 0.000 0.000 1.103 148 L CA 0.984 55.833 54.840 0.016 0.000 0.769 148 L CB -0.246 41.813 42.059 -0.001 0.000 0.908 148 L HN 0.180 nan 8.230 nan 0.000 0.438 149 Q N 0.242 120.031 119.800 -0.018 0.000 2.246 149 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 149 Q C 1.050 177.036 176.000 -0.023 0.000 0.883 149 Q CA 0.572 56.361 55.803 -0.025 0.000 0.952 149 Q CB 0.683 29.397 28.738 -0.040 0.000 1.078 149 Q HN 0.520 nan 8.270 nan 0.000 0.493 150 G N 1.696 110.492 108.800 -0.006 0.000 2.272 150 G HA2 -0.247 3.713 3.960 0.000 0.000 0.280 150 G HA3 -0.247 3.713 3.960 0.000 0.000 0.280 150 G C -0.041 174.848 174.900 -0.019 0.000 1.067 150 G CA 0.079 45.179 45.100 -0.000 0.000 0.902 150 G HN 0.338 nan 8.290 nan 0.000 0.500 151 I N -0.144 120.400 120.570 -0.044 0.000 2.498 151 I HA 0.509 4.679 4.170 0.000 0.000 0.290 151 I C 0.376 176.405 176.117 -0.146 0.000 1.032 151 I CA -1.025 60.220 61.300 -0.091 0.000 1.073 151 I CB 1.832 39.763 38.000 -0.115 0.000 1.251 151 I HN -0.064 nan 8.210 nan 0.000 0.426 152 L N 5.063 126.213 121.223 -0.121 0.000 2.325 152 L HA 0.305 4.645 4.340 0.000 0.000 0.278 152 L C 0.912 177.684 176.870 -0.164 0.000 1.023 152 L CA -0.831 53.928 54.840 -0.133 0.000 0.811 152 L CB 1.327 43.327 42.059 -0.097 0.000 1.249 152 L HN 0.667 nan 8.230 nan 0.000 0.431 153 Y N 1.722 121.936 120.300 -0.142 0.000 2.228 153 Y HA -0.226 4.324 4.550 0.000 0.000 0.285 153 Y C 1.646 177.465 175.900 -0.135 0.000 1.178 153 Y CA 1.369 59.410 58.100 -0.098 0.000 1.202 153 Y CB -0.986 37.490 38.460 0.026 0.000 0.974 153 Y HN 0.291 nan 8.280 nan 0.000 0.527 154 V N 1.507 120.938 119.914 -0.804 0.000 2.688 154 V HA -0.276 3.844 4.120 0.000 0.000 0.256 154 V C 1.606 177.470 176.094 -0.383 0.000 1.084 154 V CA 2.141 64.000 62.300 -0.735 0.000 1.103 154 V CB -0.694 30.696 31.823 -0.722 0.000 0.688 154 V HN 0.472 nan 8.190 nan 0.000 0.480 155 D N 0.030 120.276 120.400 -0.257 0.000 2.312 155 D HA -0.043 4.597 4.640 0.000 0.000 0.211 155 D C 2.051 178.269 176.300 -0.137 0.000 0.964 155 D CA 0.759 54.656 54.000 -0.172 0.000 0.877 155 D CB -0.077 40.644 40.800 -0.132 0.000 0.924 155 D HN 0.438 nan 8.370 nan 0.000 0.515 156 R N -0.166 120.259 120.500 -0.124 0.000 2.472 156 R HA 0.259 4.599 4.340 0.000 0.000 0.279 156 R C 0.312 176.554 176.300 -0.095 0.000 0.953 156 R CA -0.299 55.745 56.100 -0.094 0.000 1.088 156 R CB 0.718 30.974 30.300 -0.074 0.000 1.197 156 R HN 0.054 nan 8.270 nan 0.000 0.536 157 L N 2.074 123.221 121.223 -0.128 0.000 2.615 157 L HA -0.114 4.226 4.340 0.000 0.000 0.284 157 L C 1.784 178.605 176.870 -0.081 0.000 1.237 157 L CA 0.515 55.282 54.840 -0.121 0.000 0.905 157 L CB 0.322 42.247 42.059 -0.223 0.000 1.149 157 L HN 0.161 nan 8.230 nan 0.000 0.499 158 K N 1.671 122.044 120.400 -0.045 0.000 2.001 158 K HA -0.113 4.207 4.320 0.000 0.000 0.208 158 K C 0.314 176.915 176.600 0.001 0.000 1.048 158 K CA 1.266 57.548 56.287 -0.008 0.000 0.932 158 K CB 0.277 32.816 32.500 0.065 0.000 0.715 158 K HN 0.635 nan 8.250 nan 0.000 0.437 159 D N -0.986 119.423 120.400 0.015 0.000 2.936 159 D HA 0.043 4.683 4.640 0.000 0.000 0.238 159 D C 0.242 176.566 176.300 0.040 0.000 1.248 159 D CA -0.244 53.768 54.000 0.021 0.000 0.903 159 D CB 2.004 42.821 40.800 0.028 0.000 1.544 159 D HN 0.208 nan 8.370 nan 0.000 0.543 160 T N 0.928 115.506 114.554 0.039 0.000 2.946 160 T HA -0.139 4.211 4.350 0.000 0.000 0.271 160 T C 1.356 176.164 174.700 0.180 0.000 1.104 160 T CA 0.975 63.131 62.100 0.092 0.000 1.114 160 T CB -0.023 68.889 68.868 0.074 0.000 0.867 160 T HN 0.368 nan 8.240 nan 0.000 0.513 161 K N 0.858 121.336 120.400 0.129 0.000 2.097 161 K HA 0.142 4.462 4.320 0.000 0.000 0.205 161 K C 0.845 177.560 176.600 0.191 0.000 1.050 161 K CA 0.669 57.038 56.287 0.136 0.000 0.938 161 K CB -0.256 32.298 32.500 0.089 0.000 0.718 161 K HN 0.396 nan 8.250 nan 0.000 0.442 162 L N 2.042 123.376 121.223 0.185 0.000 2.423 162 L HA 0.229 4.569 4.340 0.000 0.000 0.249 162 L C -0.812 176.284 176.870 0.378 0.000 1.276 162 L CA -0.522 54.462 54.840 0.240 0.000 1.199 162 L CB -0.365 41.700 42.059 0.010 0.000 1.407 162 L HN 0.018 nan 8.230 nan 0.000 0.410 163 F N 0.718 120.811 119.950 0.238 0.000 2.656 163 F HA 0.674 5.201 4.527 0.000 0.000 0.326 163 F C -0.335 175.558 175.800 0.155 0.000 1.109 163 F CA -0.596 57.536 58.000 0.220 0.000 1.086 163 F CB 0.970 40.040 39.000 0.116 0.000 1.324 163 F HN 0.150 nan 8.300 nan 0.000 0.511 164 G N 3.049 111.690 108.800 -0.266 0.000 2.489 164 G HA2 0.470 4.430 3.960 0.000 0.000 0.305 164 G HA3 0.470 4.430 3.960 0.000 0.000 0.305 164 G C -2.104 172.552 174.900 -0.407 0.000 1.311 164 G CA -0.814 44.055 45.100 -0.385 0.000 0.813 164 G HN 0.439 nan 8.290 nan 0.000 0.480 165 F N 1.129 121.003 119.950 -0.126 0.000 2.384 165 F HA 0.316 4.843 4.527 0.000 0.000 0.338 165 F C 1.802 177.576 175.800 -0.042 0.000 1.103 165 F CA -0.321 57.636 58.000 -0.072 0.000 1.157 165 F CB 1.230 40.194 39.000 -0.061 0.000 1.167 165 F HN 0.531 nan 8.300 nan 0.000 0.529 166 N N 1.595 120.378 118.700 0.139 0.000 2.036 166 N HA -0.272 4.468 4.740 0.000 0.000 0.195 166 N C 2.135 177.679 175.510 0.058 0.000 1.037 166 N CA 1.379 54.469 53.050 0.066 0.000 0.855 166 N CB -0.269 38.259 38.487 0.069 0.000 1.033 166 N HN 0.808 nan 8.380 nan 0.000 0.423 167 E N 0.914 121.165 120.200 0.086 0.000 2.164 167 E HA -0.283 4.067 4.350 0.000 0.000 0.206 167 E C 1.974 178.587 176.600 0.020 0.000 1.032 167 E CA 2.241 58.665 56.400 0.040 0.000 0.832 167 E CB -1.612 28.101 29.700 0.022 0.000 0.742 167 E HN 0.708 nan 8.360 nan 0.000 0.460 168 T N -2.915 111.666 114.554 0.045 0.000 3.040 168 T HA 0.375 4.725 4.350 0.000 0.000 0.250 168 T C 1.952 176.651 174.700 -0.002 0.000 1.058 168 T CA 0.461 62.574 62.100 0.020 0.000 0.988 168 T CB 0.137 69.026 68.868 0.034 0.000 0.993 168 T HN 0.312 nan 8.240 nan 0.000 0.519 169 L N 0.890 122.101 121.223 -0.020 0.000 2.313 169 L HA 0.153 4.493 4.340 0.000 0.000 0.214 169 L C 0.646 177.437 176.870 -0.131 0.000 1.119 169 L CA 0.700 55.481 54.840 -0.097 0.000 0.809 169 L CB -0.118 41.842 42.059 -0.166 0.000 0.933 169 L HN 0.236 nan 8.230 nan 0.000 0.449 170 D N 1.637 121.982 120.400 -0.091 0.000 2.688 170 D HA 0.169 4.809 4.640 0.000 0.000 0.228 170 D C 0.058 176.320 176.300 -0.065 0.000 1.116 170 D CA 0.350 54.297 54.000 -0.088 0.000 1.023 170 D CB 0.164 40.926 40.800 -0.062 0.000 1.100 170 D HN 0.290 nan 8.370 nan 0.000 0.487 171 S N 0.000 115.657 115.700 -0.072 0.000 2.498 171 S HA 0.000 4.470 4.470 0.000 0.000 0.327 171 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 171 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517