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 2f0u_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTIKI MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKVEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.689 176.600 0.148 0.000 0.988 6 K CA 0.000 56.339 56.287 0.087 0.000 0.838 6 K CB 0.000 32.538 32.500 0.063 0.000 1.064 7 L N 3.429 124.749 121.223 0.160 0.000 2.492 7 L HA 0.172 4.513 4.340 0.001 0.000 0.280 7 L C 0.842 177.875 176.870 0.271 0.000 1.240 7 L CA 0.193 55.169 54.840 0.227 0.000 0.831 7 L CB -0.123 42.053 42.059 0.194 0.000 1.100 7 L HN 0.657 nan 8.230 nan 0.000 0.505 8 H N -0.182 118.967 119.070 0.130 0.000 2.895 8 H HA 0.493 5.050 4.556 0.001 0.000 0.373 8 H C -1.482 173.908 175.328 0.104 0.000 1.174 8 H CA -1.253 54.851 56.048 0.093 0.000 1.144 8 H CB 1.309 31.122 29.762 0.086 0.000 1.793 8 H HN 0.443 nan 8.280 nan 0.000 0.551 9 K N 1.621 122.017 120.400 -0.006 0.000 2.143 9 K HA 0.328 4.648 4.320 0.001 0.000 0.272 9 K C -0.375 176.219 176.600 -0.009 0.000 1.001 9 K CA -0.450 55.795 56.287 -0.071 0.000 0.915 9 K CB 1.430 33.843 32.500 -0.145 0.000 1.047 9 K HN 0.585 nan 8.250 nan 0.000 0.458 10 E N 2.576 122.775 120.200 -0.002 0.000 2.256 10 E HA 0.321 4.671 4.350 0.001 0.000 0.267 10 E C -2.564 174.081 176.600 0.076 0.000 0.892 10 E CA -2.392 54.064 56.400 0.093 0.000 0.775 10 E CB 1.813 31.646 29.700 0.223 0.000 1.207 10 E HN 0.292 nan 8.360 nan 0.000 0.420 11 P HA 0.275 nan 4.420 nan 0.000 0.274 11 P C -1.338 176.000 177.300 0.064 0.000 1.231 11 P CA -0.214 62.913 63.100 0.044 0.000 0.790 11 P CB 1.017 32.735 31.700 0.029 0.000 0.951 12 A N 1.163 124.003 122.820 0.034 0.000 2.602 12 A HA 0.776 5.097 4.320 0.001 0.000 0.290 12 A C -1.166 176.425 177.584 0.012 0.000 1.114 12 A CA -0.420 51.641 52.037 0.041 0.000 0.683 12 A CB 0.974 19.970 19.000 -0.007 0.000 1.281 12 A HN 0.387 nan 8.150 nan 0.000 0.416 13 T N 1.256 115.822 114.554 0.020 0.000 2.841 13 T HA 0.480 4.831 4.350 0.001 0.000 0.285 13 T C -0.462 174.244 174.700 0.009 0.000 0.991 13 T CA -0.313 61.795 62.100 0.012 0.000 0.966 13 T CB 1.051 69.931 68.868 0.020 0.000 0.962 13 T HN 0.781 nan 8.240 nan 0.000 0.438 14 L N 4.414 125.636 121.223 -0.002 0.000 2.499 14 L HA 0.283 4.623 4.340 0.001 0.000 0.273 14 L C 0.459 177.338 176.870 0.015 0.000 1.195 14 L CA 0.735 55.575 54.840 -0.000 0.000 0.882 14 L CB -0.075 41.980 42.059 -0.007 0.000 1.133 14 L HN 0.749 nan 8.230 nan 0.000 0.483 15 I N 2.599 123.185 120.570 0.026 0.000 3.196 15 I HA 0.205 4.375 4.170 0.001 0.000 0.248 15 I C 0.357 176.489 176.117 0.025 0.000 1.105 15 I CA -0.023 61.296 61.300 0.031 0.000 1.482 15 I CB 0.097 38.125 38.000 0.047 0.000 1.400 15 I HN 0.570 nan 8.210 nan 0.000 0.464 16 K N 0.938 121.356 120.400 0.029 0.000 2.542 16 K HA 0.604 4.925 4.320 0.001 0.000 0.259 16 K C -1.635 174.980 176.600 0.025 0.000 0.932 16 K CA -0.641 55.660 56.287 0.024 0.000 0.820 16 K CB 2.148 34.663 32.500 0.025 0.000 1.345 16 K HN 0.090 nan 8.250 nan 0.000 0.432 17 A N 4.344 127.175 122.820 0.019 0.000 2.328 17 A HA 0.416 4.737 4.320 0.001 0.000 0.284 17 A C 0.471 178.069 177.584 0.024 0.000 1.160 17 A CA -0.417 51.633 52.037 0.021 0.000 0.818 17 A CB 0.048 19.057 19.000 0.016 0.000 1.087 17 A HN 0.814 nan 8.150 nan 0.000 0.504 18 I N 0.209 120.795 120.570 0.028 0.000 3.445 18 I HA 0.161 4.332 4.170 0.001 0.000 0.288 18 I C 0.272 176.402 176.117 0.021 0.000 1.198 18 I CA 0.563 61.876 61.300 0.022 0.000 1.417 18 I CB 0.409 38.422 38.000 0.022 0.000 1.205 18 I HN 0.620 nan 8.210 nan 0.000 0.448 19 D N -1.611 118.805 120.400 0.026 0.000 2.759 19 D HA 0.291 4.932 4.640 0.001 0.000 0.321 19 D C 0.665 176.987 176.300 0.037 0.000 1.267 19 D CA 0.099 54.115 54.000 0.027 0.000 0.933 19 D CB 1.101 41.913 40.800 0.021 0.000 1.431 19 D HN -0.054 nan 8.370 nan 0.000 0.504 20 G N -0.278 108.545 108.800 0.037 0.000 2.450 20 G HA2 -0.176 3.785 3.960 0.001 0.000 0.220 20 G HA3 -0.176 3.785 3.960 0.001 0.000 0.220 20 G C 0.635 175.561 174.900 0.043 0.000 1.130 20 G CA 1.583 46.711 45.100 0.046 0.000 0.760 20 G HN 0.550 nan 8.290 nan 0.000 0.557 21 D N -1.522 118.898 120.400 0.033 0.000 2.540 21 D HA 0.164 4.805 4.640 0.001 0.000 0.229 21 D C 0.053 176.376 176.300 0.038 0.000 1.250 21 D CA -0.180 53.840 54.000 0.033 0.000 0.817 21 D CB 0.001 40.817 40.800 0.027 0.000 1.060 21 D HN -0.004 nan 8.370 nan 0.000 0.508 22 T N 1.217 115.794 114.554 0.038 0.000 2.937 22 T HA 0.580 4.931 4.350 0.001 0.000 0.297 22 T C -0.293 174.439 174.700 0.053 0.000 0.991 22 T CA -0.726 61.402 62.100 0.046 0.000 0.990 22 T CB 1.470 70.353 68.868 0.025 0.000 0.991 22 T HN 0.271 nan 8.240 nan 0.000 0.440 23 I N -0.429 120.188 120.570 0.079 0.000 2.647 23 I HA 0.824 4.995 4.170 0.001 0.000 0.295 23 I C -0.803 175.379 176.117 0.108 0.000 1.078 23 I CA -1.248 60.093 61.300 0.069 0.000 1.048 23 I CB 2.058 40.079 38.000 0.036 0.000 1.239 23 I HN 0.245 nan 8.210 nan 0.000 0.421 24 K N 6.628 127.080 120.400 0.086 0.000 2.227 24 K HA 0.701 5.021 4.320 0.001 0.000 0.280 24 K C -0.739 175.921 176.600 0.100 0.000 1.041 24 K CA -0.413 55.940 56.287 0.110 0.000 0.905 24 K CB 0.880 33.426 32.500 0.078 0.000 1.068 24 K HN 0.747 nan 8.250 nan 0.000 0.470 25 I N -0.447 120.213 120.570 0.149 0.000 3.239 25 I HA 0.568 4.739 4.170 0.001 0.000 0.314 25 I C -1.128 175.083 176.117 0.157 0.000 1.126 25 I CA -1.506 59.852 61.300 0.096 0.000 0.973 25 I CB 1.985 39.972 38.000 -0.022 0.000 1.252 25 I HN 0.478 nan 8.210 nan 0.000 0.463 26 M N 3.506 123.180 119.600 0.124 0.000 2.061 26 M HA 0.422 4.903 4.480 0.001 0.000 0.346 26 M C -1.822 174.594 176.300 0.194 0.000 1.112 26 M CA -0.359 55.026 55.300 0.142 0.000 1.021 26 M CB 0.546 33.195 32.600 0.082 0.000 1.530 26 M HN 0.563 nan 8.290 nan 0.000 0.437 27 Y N 4.902 125.274 120.300 0.119 0.000 2.326 27 Y HA 0.414 4.965 4.550 0.001 0.000 0.331 27 Y C -0.121 175.859 175.900 0.133 0.000 0.962 27 Y CA -0.714 57.469 58.100 0.137 0.000 1.167 27 Y CB 0.993 39.619 38.460 0.278 0.000 1.148 27 Y HN 0.816 nan 8.280 nan 0.000 0.463 28 K N 4.825 124.965 120.400 -0.434 0.000 3.035 28 K HA -0.239 4.082 4.320 0.001 0.000 0.262 28 K C 0.878 177.408 176.600 -0.117 0.000 1.024 28 K CA 1.017 57.090 56.287 -0.357 0.000 0.748 28 K CB -1.610 30.566 32.500 -0.540 0.000 1.247 28 K HN 1.384 nan 8.250 nan 0.000 0.482 29 G N 0.113 108.887 108.800 -0.044 0.000 2.184 29 G HA2 -0.358 3.603 3.960 0.001 0.000 0.264 29 G HA3 -0.358 3.603 3.960 0.001 0.000 0.264 29 G C -0.161 174.763 174.900 0.041 0.000 0.975 29 G CA 0.918 46.020 45.100 0.004 0.000 0.642 29 G HN 0.573 nan 8.290 nan 0.000 0.536 30 Q N 0.128 119.977 119.800 0.081 0.000 2.365 30 Q HA 0.648 4.989 4.340 0.001 0.000 0.269 30 Q C -3.188 172.903 176.000 0.152 0.000 1.061 30 Q CA -2.631 53.236 55.803 0.106 0.000 0.816 30 Q CB 3.115 31.919 28.738 0.111 0.000 1.325 30 Q HN 0.220 nan 8.270 nan 0.000 0.446 31 P HA 0.201 nan 4.420 nan 0.000 0.271 31 P C -0.850 176.541 177.300 0.152 0.000 1.220 31 P CA 0.225 63.404 63.100 0.131 0.000 0.768 31 P CB 0.635 32.388 31.700 0.089 0.000 0.848 32 M N 1.360 121.084 119.600 0.207 0.000 2.550 32 M HA 0.314 4.795 4.480 0.001 0.000 0.292 32 M C -0.161 176.255 176.300 0.194 0.000 1.221 32 M CA -0.495 54.912 55.300 0.179 0.000 0.873 32 M CB 2.685 35.411 32.600 0.211 0.000 1.727 32 M HN 0.069 nan 8.290 nan 0.000 0.459 33 T N 1.959 116.562 114.554 0.081 0.000 2.771 33 T HA 0.575 4.926 4.350 0.001 0.000 0.291 33 T C -1.076 173.636 174.700 0.019 0.000 0.954 33 T CA -0.003 62.149 62.100 0.087 0.000 1.045 33 T CB 0.162 69.050 68.868 0.035 0.000 0.917 33 T HN 0.226 nan 8.240 nan 0.000 0.484 34 F N 2.158 122.105 119.950 -0.005 0.000 2.469 34 F HA 0.613 5.141 4.527 0.001 0.000 0.332 34 F C 0.400 176.185 175.800 -0.024 0.000 1.103 34 F CA -1.219 56.765 58.000 -0.028 0.000 0.979 34 F CB 1.722 40.678 39.000 -0.073 0.000 1.137 34 F HN 0.301 nan 8.300 nan 0.000 0.463 35 R N 3.447 124.006 120.500 0.098 0.000 2.346 35 R HA 0.560 4.900 4.340 0.001 0.000 0.311 35 R C -1.551 174.788 176.300 0.065 0.000 0.983 35 R CA -0.407 55.731 56.100 0.064 0.000 0.880 35 R CB 0.646 30.965 30.300 0.031 0.000 1.100 35 R HN 0.720 nan 8.270 nan 0.000 0.453 36 L N 5.716 126.967 121.223 0.046 0.000 2.418 36 L HA 0.201 4.542 4.340 0.001 0.000 0.274 36 L C 0.309 177.176 176.870 -0.005 0.000 1.135 36 L CA -0.304 54.547 54.840 0.018 0.000 0.870 36 L CB 0.407 42.480 42.059 0.024 0.000 1.154 36 L HN 0.547 nan 8.230 nan 0.000 0.462 37 L N 5.407 126.576 121.223 -0.089 0.000 2.485 37 L HA -0.035 4.306 4.340 0.001 0.000 0.275 37 L C 1.060 177.947 176.870 0.028 0.000 1.207 37 L CA 0.258 55.029 54.840 -0.115 0.000 0.855 37 L CB 0.386 42.147 42.059 -0.498 0.000 1.114 37 L HN 0.698 nan 8.230 nan 0.000 0.485 38 L N 1.735 123.000 121.223 0.070 0.000 5.044 38 L HA -0.183 4.157 4.340 0.001 0.000 0.412 38 L C -0.252 176.664 176.870 0.077 0.000 0.971 38 L CA 0.368 55.269 54.840 0.101 0.000 1.411 38 L CB -1.739 40.430 42.059 0.184 0.000 1.884 38 L HN 0.553 nan 8.230 nan 0.000 0.631 39 V N -3.775 116.176 119.914 0.063 0.000 2.735 39 V HA 0.776 4.897 4.120 0.001 0.000 0.310 39 V C -0.438 175.677 176.094 0.035 0.000 1.061 39 V CA -0.702 61.624 62.300 0.043 0.000 0.913 39 V CB 2.578 34.418 31.823 0.029 0.000 1.005 39 V HN 0.074 nan 8.190 nan 0.000 0.428 40 D N 3.502 123.916 120.400 0.023 0.000 2.303 40 D HA 0.540 5.180 4.640 0.001 0.000 0.236 40 D C 0.268 176.556 176.300 -0.021 0.000 1.068 40 D CA 0.098 54.105 54.000 0.012 0.000 0.830 40 D CB 2.090 42.899 40.800 0.016 0.000 1.109 40 D HN 0.988 nan 8.370 nan 0.000 0.496 41 T N -0.875 113.667 114.554 -0.020 0.000 2.943 41 T HA 0.647 4.998 4.350 0.001 0.000 0.284 41 T C -2.613 172.062 174.700 -0.041 0.000 1.015 41 T CA -2.133 59.943 62.100 -0.041 0.000 1.042 41 T CB 1.622 70.476 68.868 -0.023 0.000 1.055 41 T HN -0.047 nan 8.240 nan 0.000 0.500 42 P HA 0.340 nan 4.420 nan 0.000 0.271 42 P C -0.460 176.827 177.300 -0.021 0.000 1.218 42 P CA -0.331 62.740 63.100 -0.048 0.000 0.780 42 P CB 0.439 32.126 31.700 -0.022 0.000 0.901 43 E N -0.263 119.922 120.200 -0.024 0.000 2.212 43 E HA 0.276 4.627 4.350 0.001 0.000 0.270 43 E C 0.694 177.307 176.600 0.023 0.000 0.956 43 E CA -0.412 56.000 56.400 0.021 0.000 0.825 43 E CB 1.160 30.910 29.700 0.083 0.000 1.167 43 E HN 0.467 nan 8.360 nan 0.000 0.400 44 T N -1.197 113.375 114.554 0.029 0.000 3.034 44 T HA 0.127 4.478 4.350 0.001 0.000 0.248 44 T C 0.755 175.474 174.700 0.031 0.000 1.040 44 T CA 0.064 62.178 62.100 0.023 0.000 1.107 44 T CB 0.154 69.031 68.868 0.015 0.000 0.932 44 T HN 0.158 nan 8.240 nan 0.000 0.474 45 K N 2.042 122.464 120.400 0.036 0.000 3.082 45 K HA 0.244 4.564 4.320 0.001 0.000 0.203 45 K C -0.538 176.083 176.600 0.035 0.000 1.177 45 K CA -0.449 55.850 56.287 0.021 0.000 1.041 45 K CB 0.240 32.737 32.500 -0.004 0.000 1.312 45 K HN 0.466 nan 8.250 nan 0.000 0.526 46 H N 0.976 120.028 119.070 -0.030 0.000 2.527 46 H HA 0.133 4.689 4.556 0.001 0.000 0.321 46 H C -1.845 173.465 175.328 -0.031 0.000 1.087 46 H CA -1.933 54.095 56.048 -0.032 0.000 1.337 46 H CB 1.586 31.333 29.762 -0.025 0.000 1.440 46 H HN 0.065 nan 8.280 nan 0.000 0.490 47 P HA -0.211 nan 4.420 nan 0.000 0.216 47 P C 0.753 177.869 177.300 -0.306 0.000 1.167 47 P CA 2.085 64.924 63.100 -0.434 0.000 0.914 47 P CB 0.421 31.835 31.700 -0.478 0.000 0.793 48 K N -1.057 119.105 120.400 -0.396 0.000 2.063 48 K HA -0.011 4.310 4.320 0.001 0.000 0.204 48 K C 2.196 178.895 176.600 0.166 0.000 1.039 48 K CA 0.898 57.190 56.287 0.008 0.000 0.957 48 K CB -0.318 32.276 32.500 0.157 0.000 0.764 48 K HN -0.105 nan 8.250 nan 0.000 0.447 49 K N 0.063 120.730 120.400 0.445 0.000 2.137 49 K HA 0.019 4.340 4.320 0.001 0.000 0.202 49 K C 1.044 177.718 176.600 0.123 0.000 1.052 49 K CA 1.526 57.930 56.287 0.195 0.000 0.961 49 K CB 0.183 32.709 32.500 0.043 0.000 0.741 49 K HN 0.368 nan 8.250 nan 0.000 0.452 50 G N -0.730 108.166 108.800 0.161 0.000 3.597 50 G HA2 -0.245 3.715 3.960 0.001 0.000 0.256 50 G HA3 -0.245 3.715 3.960 0.001 0.000 0.256 50 G C -0.869 174.063 174.900 0.054 0.000 1.792 50 G CA -0.123 45.023 45.100 0.077 0.000 1.219 50 G HN 0.149 nan 8.290 nan 0.000 0.577 51 V N 3.427 123.352 119.914 0.018 0.000 2.257 51 V HA 0.480 4.600 4.120 0.001 0.000 0.269 51 V C 0.139 176.217 176.094 -0.028 0.000 1.040 51 V CA -0.160 62.138 62.300 -0.003 0.000 0.813 51 V CB 0.559 32.375 31.823 -0.012 0.000 1.065 51 V HN 0.635 nan 8.190 nan 0.000 0.457 52 E N 3.046 123.221 120.200 -0.041 0.000 2.318 52 E HA 0.409 4.760 4.350 0.001 0.000 0.265 52 E C -0.231 176.327 176.600 -0.070 0.000 1.069 52 E CA -1.010 55.349 56.400 -0.068 0.000 0.893 52 E CB 1.513 31.152 29.700 -0.103 0.000 1.076 52 E HN 0.395 nan 8.360 nan 0.000 0.414 53 K N 1.358 121.702 120.400 -0.094 0.000 2.453 53 K HA -0.133 4.188 4.320 0.001 0.000 0.280 53 K C -0.901 175.654 176.600 -0.076 0.000 1.045 53 K CA 0.513 56.698 56.287 -0.170 0.000 1.059 53 K CB -0.078 32.307 32.500 -0.191 0.000 0.901 53 K HN 0.631 nan 8.250 nan 0.000 0.475 54 Y N 0.411 120.664 120.300 -0.077 0.000 4.884 54 Y HA -0.275 4.275 4.550 0.001 0.000 0.276 54 Y C 1.417 177.276 175.900 -0.069 0.000 0.915 54 Y CA 1.046 59.097 58.100 -0.082 0.000 1.768 54 Y CB -1.984 36.402 38.460 -0.123 0.000 1.172 54 Y HN 0.878 nan 8.280 nan 0.000 0.470 55 G N 0.199 109.024 108.800 0.042 0.000 2.491 55 G HA2 -0.219 3.742 3.960 0.001 0.000 0.218 55 G HA3 -0.219 3.742 3.960 0.001 0.000 0.218 55 G C -0.522 174.395 174.900 0.027 0.000 1.180 55 G CA 1.695 46.807 45.100 0.021 0.000 0.774 55 G HN 0.406 nan 8.290 nan 0.000 0.562 56 P HA 0.011 nan 4.420 nan 0.000 0.217 56 P C 1.451 178.781 177.300 0.049 0.000 1.150 56 P CA 1.244 64.356 63.100 0.021 0.000 0.832 56 P CB 0.083 31.782 31.700 -0.001 0.000 0.787 57 E N -0.238 120.003 120.200 0.069 0.000 2.072 57 E HA -0.111 4.240 4.350 0.001 0.000 0.191 57 E C 2.168 178.837 176.600 0.115 0.000 0.985 57 E CA 1.490 57.956 56.400 0.110 0.000 0.801 57 E CB -1.135 28.670 29.700 0.175 0.000 0.750 57 E HN 0.108 nan 8.360 nan 0.000 0.452 58 A N 0.260 123.127 122.820 0.079 0.000 1.933 58 A HA -0.202 4.119 4.320 0.001 0.000 0.218 58 A C 2.302 179.951 177.584 0.108 0.000 1.175 58 A CA 1.859 53.927 52.037 0.053 0.000 0.628 58 A CB -0.793 18.208 19.000 0.001 0.000 0.814 58 A HN 0.253 nan 8.150 nan 0.000 0.444 59 S N -0.488 115.260 115.700 0.080 0.000 2.383 59 S HA -0.000 4.470 4.470 0.001 0.000 0.227 59 S C 2.134 176.785 174.600 0.086 0.000 1.026 59 S CA 1.466 59.709 58.200 0.073 0.000 0.981 59 S CB -0.419 62.809 63.200 0.046 0.000 0.818 59 S HN 0.785 nan 8.310 nan 0.000 0.472 60 A N 0.258 123.135 122.820 0.095 0.000 1.930 60 A HA 0.069 4.390 4.320 0.001 0.000 0.217 60 A C 1.915 179.564 177.584 0.108 0.000 1.175 60 A CA 1.237 53.323 52.037 0.083 0.000 0.627 60 A CB -0.939 18.105 19.000 0.074 0.000 0.815 60 A HN 0.648 nan 8.150 nan 0.000 0.443 61 F N 1.349 121.302 119.950 0.006 0.000 2.075 61 F HA -0.167 4.361 4.527 0.002 0.000 0.297 61 F C 2.549 178.346 175.800 -0.005 0.000 1.113 61 F CA 2.389 60.389 58.000 0.000 0.000 1.218 61 F CB -0.643 38.356 39.000 -0.002 0.000 0.984 61 F HN 0.209 nan 8.300 nan 0.000 0.472 62 T N 0.571 115.277 114.554 0.252 0.000 2.684 62 T HA -0.287 4.064 4.350 0.001 0.000 0.267 62 T C 1.986 176.691 174.700 0.009 0.000 1.036 62 T CA 1.892 64.062 62.100 0.117 0.000 1.148 62 T CB -0.408 68.530 68.868 0.116 0.000 0.863 62 T HN 0.259 nan 8.240 nan 0.000 0.436 63 K N 0.984 121.394 120.400 0.016 0.000 2.009 63 K HA -0.182 4.139 4.320 0.001 0.000 0.210 63 K C 2.248 178.820 176.600 -0.045 0.000 1.049 63 K CA 1.546 57.828 56.287 -0.008 0.000 0.929 63 K CB -0.061 32.443 32.500 0.007 0.000 0.714 63 K HN 0.158 nan 8.250 nan 0.000 0.440 64 K N 0.443 120.798 120.400 -0.076 0.000 2.026 64 K HA -0.138 4.182 4.320 0.001 0.000 0.208 64 K C 2.149 178.663 176.600 -0.144 0.000 1.048 64 K CA 1.962 58.183 56.287 -0.109 0.000 0.929 64 K CB -0.177 32.238 32.500 -0.141 0.000 0.713 64 K HN 0.213 nan 8.250 nan 0.000 0.439 65 M N 0.704 120.170 119.600 -0.224 0.000 2.080 65 M HA -0.187 4.294 4.480 0.001 0.000 0.260 65 M C 1.912 178.145 176.300 -0.112 0.000 1.068 65 M CA 1.788 56.956 55.300 -0.219 0.000 1.109 65 M CB 0.007 32.431 32.600 -0.294 0.000 1.342 65 M HN 0.118 nan 8.290 nan 0.000 0.405 66 V N -3.111 116.756 119.914 -0.077 0.000 2.649 66 V HA -0.059 4.062 4.120 0.001 0.000 0.248 66 V C 1.677 177.747 176.094 -0.040 0.000 1.054 66 V CA 1.525 63.796 62.300 -0.048 0.000 1.073 66 V CB -1.074 30.728 31.823 -0.035 0.000 0.699 66 V HN 0.492 nan 8.190 nan 0.000 0.463 67 E N 1.288 121.462 120.200 -0.042 0.000 2.106 67 E HA -0.125 4.226 4.350 0.001 0.000 0.192 67 E C 1.533 178.114 176.600 -0.033 0.000 0.984 67 E CA 1.315 57.696 56.400 -0.031 0.000 0.806 67 E CB -0.145 29.537 29.700 -0.029 0.000 0.750 67 E HN 0.616 nan 8.360 nan 0.000 0.458 68 N N 0.379 119.052 118.700 -0.046 0.000 2.461 68 N HA 0.048 4.789 4.740 0.001 0.000 0.188 68 N C -0.236 175.253 175.510 -0.035 0.000 1.134 68 N CA 0.150 53.175 53.050 -0.042 0.000 0.878 68 N CB 0.395 38.849 38.487 -0.055 0.000 0.972 68 N HN 0.015 nan 8.380 nan 0.000 0.456 69 A N 0.780 123.580 122.820 -0.032 0.000 2.340 69 A HA 0.238 4.559 4.320 0.001 0.000 0.268 69 A C 1.171 178.746 177.584 -0.014 0.000 1.100 69 A CA -0.414 51.609 52.037 -0.022 0.000 0.803 69 A CB 0.976 19.965 19.000 -0.019 0.000 1.043 69 A HN 0.066 nan 8.150 nan 0.000 0.488 70 K N 0.684 121.078 120.400 -0.009 0.000 2.116 70 K HA 0.005 4.325 4.320 0.001 0.000 0.203 70 K C -0.086 176.512 176.600 -0.003 0.000 1.052 70 K CA 1.041 57.324 56.287 -0.006 0.000 0.952 70 K CB -0.027 32.470 32.500 -0.004 0.000 0.729 70 K HN 0.577 nan 8.250 nan 0.000 0.446 71 K N 1.411 121.811 120.400 0.000 0.000 2.443 71 K HA 0.367 4.688 4.320 0.001 0.000 0.252 71 K C -1.267 175.338 176.600 0.009 0.000 0.933 71 K CA -0.504 55.785 56.287 0.004 0.000 0.792 71 K CB 2.949 35.452 32.500 0.005 0.000 1.185 71 K HN -0.230 nan 8.250 nan 0.000 0.425 72 V N 2.676 122.592 119.914 0.004 0.000 2.459 72 V HA 0.362 4.482 4.120 0.001 0.000 0.295 72 V C -0.428 175.668 176.094 0.003 0.000 1.029 72 V CA -0.700 61.601 62.300 0.001 0.000 0.874 72 V CB 1.630 33.438 31.823 -0.025 0.000 0.985 72 V HN 0.761 nan 8.190 nan 0.000 0.438 73 E N 2.020 122.239 120.200 0.031 0.000 2.317 73 E HA 0.684 5.034 4.350 0.001 0.000 0.270 73 E C -1.276 175.329 176.600 0.008 0.000 0.885 73 E CA -0.796 55.617 56.400 0.023 0.000 0.760 73 E CB 2.845 32.557 29.700 0.019 0.000 1.227 73 E HN 0.602 nan 8.360 nan 0.000 0.434 74 V N -0.904 118.956 119.914 -0.090 0.000 2.581 74 V HA 0.598 4.719 4.120 0.001 0.000 0.303 74 V C -0.436 175.566 176.094 -0.153 0.000 1.041 74 V CA -0.649 61.501 62.300 -0.249 0.000 0.907 74 V CB 1.670 33.101 31.823 -0.653 0.000 0.994 74 V HN 0.794 nan 8.190 nan 0.000 0.442 75 E N 3.152 123.309 120.200 -0.071 0.000 2.279 75 E HA 0.458 4.809 4.350 0.001 0.000 0.252 75 E C -1.484 175.132 176.600 0.025 0.000 0.894 75 E CA -0.670 55.769 56.400 0.065 0.000 0.785 75 E CB 1.063 31.011 29.700 0.412 0.000 1.237 75 E HN 0.660 nan 8.360 nan 0.000 0.418 76 F N 2.227 122.221 119.950 0.074 0.000 2.450 76 F HA 0.118 4.645 4.527 0.001 0.000 0.339 76 F C 1.349 177.218 175.800 0.114 0.000 1.146 76 F CA 0.159 58.194 58.000 0.058 0.000 1.267 76 F CB 0.473 39.492 39.000 0.033 0.000 1.178 76 F HN 0.494 nan 8.300 nan 0.000 0.585 77 D N 0.753 121.323 120.400 0.285 0.000 2.496 77 D HA 0.192 4.833 4.640 0.001 0.000 0.283 77 D C 0.658 177.066 176.300 0.179 0.000 1.214 77 D CA -0.200 53.942 54.000 0.237 0.000 1.089 77 D CB 0.839 41.747 40.800 0.181 0.000 1.141 77 D HN 0.426 nan 8.370 nan 0.000 0.580 78 K N -0.730 119.748 120.400 0.130 0.000 2.393 78 K HA 0.239 4.560 4.320 0.001 0.000 0.193 78 K C 0.919 177.561 176.600 0.069 0.000 1.026 78 K CA -0.131 56.214 56.287 0.096 0.000 1.064 78 K CB 0.719 33.266 32.500 0.078 0.000 0.833 78 K HN 0.278 nan 8.250 nan 0.000 0.521 79 G N 0.826 109.666 108.800 0.067 0.000 3.019 79 G HA2 0.053 4.014 3.960 0.001 0.000 0.152 79 G HA3 0.053 4.014 3.960 0.001 0.000 0.152 79 G C -0.696 174.215 174.900 0.017 0.000 1.320 79 G CA -0.549 44.577 45.100 0.043 0.000 1.013 79 G HN 0.049 nan 8.290 nan 0.000 0.593 80 Q N 0.136 119.939 119.800 0.006 0.000 2.395 80 Q HA 0.214 4.555 4.340 0.001 0.000 0.271 80 Q C 0.035 176.019 176.000 -0.026 0.000 1.026 80 Q CA 0.151 55.938 55.803 -0.026 0.000 0.900 80 Q CB 1.349 30.067 28.738 -0.033 0.000 1.266 80 Q HN 0.605 nan 8.270 nan 0.000 0.430 81 R N 0.221 120.667 120.500 -0.089 0.000 2.437 81 R HA 0.133 4.473 4.340 0.001 0.000 0.257 81 R C 0.215 176.484 176.300 -0.052 0.000 0.927 81 R CA 0.535 56.577 56.100 -0.097 0.000 1.078 81 R CB 0.748 30.739 30.300 -0.516 0.000 1.161 81 R HN 0.868 nan 8.270 nan 0.000 0.529 82 T N -1.011 113.497 114.554 -0.077 0.000 2.906 82 T HA 0.329 4.679 4.350 0.001 0.000 0.295 82 T C -0.594 174.073 174.700 -0.054 0.000 1.061 82 T CA -1.077 60.975 62.100 -0.080 0.000 1.000 82 T CB 2.468 71.276 68.868 -0.099 0.000 1.103 82 T HN -0.002 nan 8.240 nan 0.000 0.486 83 D N 0.386 120.765 120.400 -0.036 0.000 2.539 83 D HA 0.238 4.879 4.640 0.001 0.000 0.276 83 D C 1.216 177.482 176.300 -0.057 0.000 1.206 83 D CA -0.985 53.004 54.000 -0.019 0.000 1.081 83 D CB 0.681 41.512 40.800 0.052 0.000 1.142 83 D HN 0.762 nan 8.370 nan 0.000 0.595 84 K N -1.178 119.150 120.400 -0.121 0.000 2.504 84 K HA -0.095 4.226 4.320 0.001 0.000 0.195 84 K C 0.543 176.914 176.600 -0.381 0.000 1.036 84 K CA 0.753 56.879 56.287 -0.268 0.000 0.984 84 K CB -0.442 31.844 32.500 -0.358 0.000 0.788 84 K HN 0.363 nan 8.250 nan 0.000 0.488 85 Y N 0.747 121.019 120.300 -0.048 0.000 2.468 85 Y HA 0.246 4.797 4.550 0.001 0.000 0.268 85 Y C 1.400 177.271 175.900 -0.049 0.000 1.177 85 Y CA 0.208 58.283 58.100 -0.042 0.000 1.265 85 Y CB 0.767 39.205 38.460 -0.036 0.000 1.103 85 Y HN 0.362 nan 8.280 nan 0.000 0.522 86 G N 0.753 109.568 108.800 0.024 0.000 2.159 86 G HA2 -0.302 3.659 3.960 0.001 0.000 0.256 86 G HA3 -0.302 3.659 3.960 0.001 0.000 0.256 86 G C 0.306 175.184 174.900 -0.037 0.000 0.977 86 G CA -0.324 44.770 45.100 -0.011 0.000 0.652 86 G HN 0.338 nan 8.290 nan 0.000 0.531 87 R N 0.491 120.980 120.500 -0.019 0.000 2.357 87 R HA 0.501 4.842 4.340 0.001 0.000 0.296 87 R C 1.119 177.279 176.300 -0.233 0.000 1.052 87 R CA 0.001 56.034 56.100 -0.112 0.000 0.988 87 R CB 0.868 31.144 30.300 -0.041 0.000 1.025 87 R HN 0.282 nan 8.270 nan 0.000 0.469 88 G N 2.588 111.049 108.800 -0.566 0.000 2.432 88 G HA2 0.193 4.154 3.960 0.001 0.000 0.239 88 G HA3 0.193 4.154 3.960 0.001 0.000 0.239 88 G C -0.292 174.417 174.900 -0.319 0.000 1.291 88 G CA -0.480 44.159 45.100 -0.768 0.000 0.863 88 G HN 0.379 nan 8.290 nan 0.000 0.560 89 L N 1.893 123.110 121.223 -0.009 0.000 2.295 89 L HA 0.665 5.006 4.340 0.001 0.000 0.281 89 L C 0.386 177.299 176.870 0.071 0.000 1.018 89 L CA -0.388 54.481 54.840 0.048 0.000 0.841 89 L CB 1.204 43.285 42.059 0.038 0.000 1.218 89 L HN 0.728 nan 8.230 nan 0.000 0.424 90 A N 2.433 125.233 122.820 -0.033 0.000 2.602 90 A HA 0.753 5.074 4.320 0.001 0.000 0.290 90 A C -1.903 175.492 177.584 -0.315 0.000 1.114 90 A CA -0.530 51.379 52.037 -0.213 0.000 0.683 90 A CB 1.037 19.869 19.000 -0.281 0.000 1.281 90 A HN 0.400 nan 8.150 nan 0.000 0.416 91 Y N 0.630 120.929 120.300 -0.001 0.000 2.313 91 Y HA 0.542 5.092 4.550 0.001 0.000 0.332 91 Y C 0.363 176.162 175.900 -0.168 0.000 1.071 91 Y CA -0.586 57.479 58.100 -0.058 0.000 1.169 91 Y CB 0.850 39.343 38.460 0.054 0.000 1.192 91 Y HN 0.319 nan 8.280 nan 0.000 0.487 92 I N 4.172 124.662 120.570 -0.133 0.000 2.441 92 I HA 0.255 4.426 4.170 0.001 0.000 0.295 92 I C -0.844 175.111 176.117 -0.269 0.000 0.994 92 I CA -1.557 59.652 61.300 -0.151 0.000 1.144 92 I CB 0.980 38.901 38.000 -0.131 0.000 1.314 92 I HN 0.530 nan 8.210 nan 0.000 0.445 93 Y N 3.493 123.772 120.300 -0.034 0.000 2.393 93 Y HA 0.662 5.213 4.550 0.001 0.000 0.341 93 Y C 0.330 176.210 175.900 -0.033 0.000 0.988 93 Y CA -0.931 57.157 58.100 -0.021 0.000 1.078 93 Y CB 2.051 40.500 38.460 -0.018 0.000 1.203 93 Y HN 0.616 nan 8.280 nan 0.000 0.453 94 A N 2.387 125.268 122.820 0.103 0.000 2.310 94 A HA 0.518 4.839 4.320 0.001 0.000 0.304 94 A C -0.598 177.016 177.584 0.051 0.000 1.231 94 A CA -0.768 51.295 52.037 0.043 0.000 0.799 94 A CB 0.111 19.106 19.000 -0.007 0.000 1.162 94 A HN 0.891 nan 8.150 nan 0.000 0.486 95 D N 2.145 122.570 120.400 0.041 0.000 2.704 95 D HA -0.215 4.425 4.640 0.001 0.000 0.232 95 D C 1.248 177.578 176.300 0.051 0.000 1.183 95 D CA 2.557 56.576 54.000 0.031 0.000 0.647 95 D CB -1.154 39.653 40.800 0.012 0.000 1.013 95 D HN 1.877 nan 8.370 nan 0.000 0.415 96 G N -0.635 108.216 108.800 0.084 0.000 2.205 96 G HA2 -0.371 3.590 3.960 0.001 0.000 0.261 96 G HA3 -0.371 3.590 3.960 0.001 0.000 0.261 96 G C 0.292 175.312 174.900 0.200 0.000 0.980 96 G CA 0.679 45.831 45.100 0.087 0.000 0.632 96 G HN 0.492 nan 8.290 nan 0.000 0.533 97 K N 0.373 120.887 120.400 0.190 0.000 2.235 97 K HA 0.575 4.896 4.320 0.001 0.000 0.266 97 K C 0.344 176.989 176.600 0.076 0.000 0.980 97 K CA -0.703 55.670 56.287 0.142 0.000 0.849 97 K CB 1.539 34.078 32.500 0.065 0.000 1.098 97 K HN 0.216 nan 8.250 nan 0.000 0.445 98 M N 4.590 124.165 119.600 -0.041 0.000 2.251 98 M HA -0.020 4.461 4.480 0.001 0.000 0.346 98 M C 0.693 176.881 176.300 -0.186 0.000 1.499 98 M CA -0.033 55.018 55.300 -0.414 0.000 1.128 98 M CB 0.748 33.047 32.600 -0.501 0.000 1.809 98 M HN 0.528 nan 8.290 nan 0.000 0.464 99 V N 4.839 124.653 119.914 -0.166 0.000 2.407 99 V HA -0.308 3.813 4.120 0.001 0.000 0.248 99 V C 1.617 177.708 176.094 -0.007 0.000 1.055 99 V CA 2.209 64.493 62.300 -0.028 0.000 1.049 99 V CB -1.075 30.736 31.823 -0.020 0.000 0.662 99 V HN 0.833 nan 8.190 nan 0.000 0.455 100 N N 0.225 118.893 118.700 -0.053 0.000 2.120 100 N HA -0.180 4.561 4.740 0.001 0.000 0.188 100 N C 1.897 177.385 175.510 -0.038 0.000 1.024 100 N CA 1.384 54.430 53.050 -0.006 0.000 0.852 100 N CB -0.359 38.169 38.487 0.069 0.000 1.003 100 N HN 0.511 nan 8.380 nan 0.000 0.424 101 E N 0.770 120.915 120.200 -0.092 0.000 2.107 101 E HA -0.041 4.309 4.350 0.001 0.000 0.191 101 E C 1.769 178.324 176.600 -0.075 0.000 0.982 101 E CA 0.844 57.161 56.400 -0.138 0.000 0.809 101 E CB -0.082 29.484 29.700 -0.223 0.000 0.756 101 E HN 0.323 nan 8.360 nan 0.000 0.459 102 A N 1.401 124.222 122.820 0.002 0.000 1.908 102 A HA -0.167 4.153 4.320 0.001 0.000 0.218 102 A C 2.391 179.949 177.584 -0.043 0.000 1.181 102 A CA 1.242 53.335 52.037 0.093 0.000 0.627 102 A CB -0.750 18.423 19.000 0.288 0.000 0.818 102 A HN 0.292 nan 8.150 nan 0.000 0.445 103 L N -0.707 120.473 121.223 -0.071 0.000 2.046 103 L HA -0.181 4.160 4.340 0.001 0.000 0.208 103 L C 2.553 179.286 176.870 -0.229 0.000 1.077 103 L CA 1.243 55.918 54.840 -0.275 0.000 0.747 103 L CB -0.489 41.496 42.059 -0.123 0.000 0.896 103 L HN 0.264 nan 8.230 nan 0.000 0.432 104 V N -0.403 119.442 119.914 -0.115 0.000 2.358 104 V HA -0.252 3.869 4.120 0.001 0.000 0.246 104 V C 2.619 178.686 176.094 -0.045 0.000 1.047 104 V CA 1.710 63.978 62.300 -0.054 0.000 1.035 104 V CB -0.552 31.245 31.823 -0.042 0.000 0.658 104 V HN 0.399 nan 8.190 nan 0.000 0.452 105 R N 0.438 120.891 120.500 -0.078 0.000 2.120 105 R HA -0.118 4.223 4.340 0.001 0.000 0.234 105 R C 2.014 178.276 176.300 -0.064 0.000 1.123 105 R CA 1.384 57.450 56.100 -0.057 0.000 0.975 105 R CB -0.354 29.922 30.300 -0.041 0.000 0.866 105 R HN 0.418 nan 8.270 nan 0.000 0.446 106 Q N -0.570 119.139 119.800 -0.151 0.000 2.403 106 Q HA 0.196 4.537 4.340 0.001 0.000 0.203 106 Q C 0.537 176.432 176.000 -0.176 0.000 0.932 106 Q CA 0.774 56.461 55.803 -0.194 0.000 0.945 106 Q CB 0.599 29.081 28.738 -0.427 0.000 1.045 106 Q HN 0.579 nan 8.270 nan 0.000 0.511 107 G N 1.211 109.960 108.800 -0.086 0.000 2.176 107 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 107 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 107 G C 0.485 175.167 174.900 -0.364 0.000 1.024 107 G CA 0.394 45.438 45.100 -0.095 0.000 0.755 107 G HN 0.423 nan 8.290 nan 0.000 0.507 108 L N -0.697 120.328 121.223 -0.331 0.000 2.728 108 L HA 0.651 4.991 4.340 0.001 0.000 0.238 108 L C 1.063 177.787 176.870 -0.243 0.000 1.143 108 L CA 0.602 55.238 54.840 -0.339 0.000 0.937 108 L CB 0.267 42.092 42.059 -0.390 0.000 1.225 108 L HN 0.636 nan 8.230 nan 0.000 0.507 109 A N -0.308 122.390 122.820 -0.204 0.000 2.605 109 A HA 0.590 4.911 4.320 0.001 0.000 0.294 109 A C -1.201 176.346 177.584 -0.063 0.000 1.062 109 A CA -0.692 51.270 52.037 -0.125 0.000 0.682 109 A CB 1.636 20.590 19.000 -0.078 0.000 1.278 109 A HN -0.079 nan 8.150 nan 0.000 0.410 110 K N 0.632 121.013 120.400 -0.033 0.000 2.118 110 K HA 0.580 4.901 4.320 0.001 0.000 0.254 110 K C -0.520 176.122 176.600 0.070 0.000 0.961 110 K CA -0.705 55.630 56.287 0.079 0.000 0.876 110 K CB 2.000 34.531 32.500 0.050 0.000 1.077 110 K HN 0.485 nan 8.250 nan 0.000 0.440 111 V N 2.618 122.585 119.914 0.088 0.000 2.529 111 V HA 0.025 4.146 4.120 0.001 0.000 0.292 111 V C 0.747 176.865 176.094 0.041 0.000 1.028 111 V CA -0.202 62.127 62.300 0.049 0.000 1.074 111 V CB 0.603 32.444 31.823 0.029 0.000 0.958 111 V HN 0.879 nan 8.190 nan 0.000 0.481 112 A N 4.678 127.522 122.820 0.039 0.000 2.346 112 A HA 0.321 4.642 4.320 0.001 0.000 0.255 112 A C -0.215 177.377 177.584 0.013 0.000 1.113 112 A CA -0.293 51.774 52.037 0.050 0.000 0.798 112 A CB -0.037 19.003 19.000 0.068 0.000 1.073 112 A HN 0.811 nan 8.150 nan 0.000 0.502 113 Y N 0.608 120.846 120.300 -0.103 0.000 2.632 113 Y HA 0.298 4.849 4.550 0.001 0.000 0.329 113 Y C 0.044 175.685 175.900 -0.432 0.000 1.174 113 Y CA 0.653 58.606 58.100 -0.246 0.000 1.469 113 Y CB 0.276 38.581 38.460 -0.258 0.000 1.242 113 Y HN 0.357 nan 8.280 nan 0.000 0.540 114 V N 7.692 127.271 119.914 -0.558 0.000 2.472 114 V HA 0.158 4.279 4.120 0.001 0.000 0.290 114 V C -1.032 174.828 176.094 -0.390 0.000 1.037 114 V CA -0.762 61.332 62.300 -0.344 0.000 0.908 114 V CB 0.900 32.605 31.823 -0.196 0.000 0.985 114 V HN 0.534 nan 8.190 nan 0.000 0.454 115 Y N 3.333 123.700 120.300 0.111 0.000 2.345 115 Y HA 0.453 5.004 4.550 0.001 0.000 0.331 115 Y C 0.578 176.522 175.900 0.073 0.000 0.959 115 Y CA -1.049 57.122 58.100 0.118 0.000 1.204 115 Y CB 1.113 39.650 38.460 0.128 0.000 1.135 115 Y HN 0.521 nan 8.280 nan 0.000 0.477 116 K N 4.383 124.898 120.400 0.193 0.000 2.258 116 K HA 0.177 4.498 4.320 0.001 0.000 0.264 116 K C -1.760 174.916 176.600 0.125 0.000 1.007 116 K CA -1.416 54.946 56.287 0.126 0.000 0.941 116 K CB 0.467 33.017 32.500 0.084 0.000 0.966 116 K HN 0.350 nan 8.250 nan 0.000 0.480 117 P HA 0.096 nan 4.420 nan 0.000 0.258 117 P C -0.813 176.542 177.300 0.092 0.000 1.416 117 P CA 0.019 63.167 63.100 0.081 0.000 0.927 117 P CB 0.219 31.957 31.700 0.062 0.000 1.444 118 N N 2.553 121.322 118.700 0.114 0.000 3.124 118 N HA 0.048 4.789 4.740 0.001 0.000 0.284 118 N C 0.292 175.884 175.510 0.137 0.000 1.209 118 N CA 0.109 53.230 53.050 0.120 0.000 1.149 118 N CB -0.497 38.055 38.487 0.109 0.000 1.434 118 N HN 0.247 nan 8.380 nan 0.000 0.529 119 N N -1.793 116.983 118.700 0.126 0.000 2.286 119 N HA 0.034 4.774 4.740 0.001 0.000 0.245 119 N C 0.555 176.117 175.510 0.086 0.000 1.363 119 N CA -0.268 52.851 53.050 0.115 0.000 0.822 119 N CB -0.261 38.266 38.487 0.066 0.000 1.345 119 N HN -0.167 nan 8.380 nan 0.000 0.494 120 T N 0.006 114.593 114.554 0.056 0.000 2.684 120 T HA -0.130 4.221 4.350 0.001 0.000 0.267 120 T C 0.602 175.215 174.700 -0.146 0.000 1.036 120 T CA 1.433 63.472 62.100 -0.101 0.000 1.148 120 T CB -0.316 68.413 68.868 -0.231 0.000 0.863 120 T HN 0.411 nan 8.240 nan 0.000 0.436 121 H N 0.795 119.866 119.070 0.002 0.000 2.567 121 H HA 0.285 4.841 4.556 0.001 0.000 0.294 121 H C 1.853 177.204 175.328 0.038 0.000 1.050 121 H CA -0.099 55.916 56.048 -0.055 0.000 1.168 121 H CB -0.158 29.414 29.762 -0.318 0.000 1.422 121 H HN 0.571 nan 8.280 nan 0.000 0.562 122 E N 0.850 121.132 120.200 0.137 0.000 2.077 122 E HA -0.205 4.146 4.350 0.001 0.000 0.193 122 E C 1.356 177.999 176.600 0.073 0.000 0.989 122 E CA 0.913 57.370 56.400 0.096 0.000 0.800 122 E CB 0.498 30.231 29.700 0.054 0.000 0.746 122 E HN 0.200 nan 8.360 nan 0.000 0.452 123 Q N -0.231 119.616 119.800 0.080 0.000 2.050 123 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 123 Q C 1.981 178.042 176.000 0.102 0.000 0.980 123 Q CA 1.856 57.699 55.803 0.067 0.000 0.840 123 Q CB -0.616 28.157 28.738 0.058 0.000 0.898 123 Q HN 0.410 nan 8.270 nan 0.000 0.424 124 H N -0.052 119.029 119.070 0.018 0.000 2.319 124 H HA -0.089 4.468 4.556 0.001 0.000 0.297 124 H C 1.647 176.969 175.328 -0.010 0.000 1.097 124 H CA 1.781 57.827 56.048 -0.002 0.000 1.285 124 H CB -0.315 29.439 29.762 -0.013 0.000 1.368 124 H HN 0.217 nan 8.280 nan 0.000 0.495 125 L N -0.405 120.761 121.223 -0.095 0.000 2.093 125 L HA -0.104 4.237 4.340 0.001 0.000 0.208 125 L C 2.809 179.630 176.870 -0.081 0.000 1.085 125 L CA 1.234 55.981 54.840 -0.156 0.000 0.755 125 L CB -0.348 41.681 42.059 -0.051 0.000 0.904 125 L HN 0.232 nan 8.230 nan 0.000 0.435 126 R N 0.146 120.627 120.500 -0.031 0.000 2.115 126 R HA -0.141 4.200 4.340 0.001 0.000 0.230 126 R C 2.298 178.568 176.300 -0.051 0.000 1.111 126 R CA 1.083 57.162 56.100 -0.036 0.000 0.976 126 R CB -0.032 30.253 30.300 -0.026 0.000 0.870 126 R HN 0.314 nan 8.270 nan 0.000 0.445 127 K N -0.288 120.094 120.400 -0.030 0.000 2.057 127 K HA -0.066 4.254 4.320 0.001 0.000 0.207 127 K C 2.138 178.707 176.600 -0.052 0.000 1.049 127 K CA 1.636 57.909 56.287 -0.023 0.000 0.931 127 K CB -0.006 32.517 32.500 0.039 0.000 0.714 127 K HN 0.013 nan 8.250 nan 0.000 0.440 128 S N 0.899 116.550 115.700 -0.082 0.000 2.383 128 S HA -0.161 4.310 4.470 0.001 0.000 0.227 128 S C 1.870 176.419 174.600 -0.084 0.000 1.026 128 S CA 1.053 59.197 58.200 -0.093 0.000 0.981 128 S CB -0.090 63.017 63.200 -0.154 0.000 0.818 128 S HN 0.345 nan 8.310 nan 0.000 0.472 129 E N 1.166 121.318 120.200 -0.080 0.000 2.110 129 E HA -0.134 4.217 4.350 0.001 0.000 0.193 129 E C 2.101 178.569 176.600 -0.221 0.000 0.988 129 E CA 0.968 57.323 56.400 -0.076 0.000 0.804 129 E CB -0.196 29.486 29.700 -0.030 0.000 0.745 129 E HN 0.486 nan 8.360 nan 0.000 0.458 130 A N 0.606 123.310 122.820 -0.194 0.000 1.930 130 A HA -0.224 4.097 4.320 0.001 0.000 0.217 130 A C 2.083 179.537 177.584 -0.217 0.000 1.175 130 A CA 1.598 53.493 52.037 -0.236 0.000 0.627 130 A CB -0.494 18.412 19.000 -0.157 0.000 0.815 130 A HN 0.250 nan 8.150 nan 0.000 0.443 131 Q N -0.045 119.667 119.800 -0.147 0.000 2.050 131 Q HA -0.031 4.310 4.340 0.001 0.000 0.202 131 Q C 2.080 178.007 176.000 -0.122 0.000 0.980 131 Q CA 2.183 57.920 55.803 -0.111 0.000 0.840 131 Q CB -0.637 28.061 28.738 -0.066 0.000 0.898 131 Q HN 0.551 nan 8.270 nan 0.000 0.424 132 A N 0.434 123.182 122.820 -0.120 0.000 2.019 132 A HA -0.207 4.114 4.320 0.001 0.000 0.219 132 A C 1.858 179.340 177.584 -0.171 0.000 1.164 132 A CA 1.649 53.650 52.037 -0.060 0.000 0.644 132 A CB -0.409 18.642 19.000 0.084 0.000 0.805 132 A HN 0.408 nan 8.150 nan 0.000 0.449 133 K N -0.281 119.803 120.400 -0.526 0.000 2.031 133 K HA -0.133 4.188 4.320 0.001 0.000 0.205 133 K C 2.104 178.539 176.600 -0.276 0.000 1.049 133 K CA 1.483 57.356 56.287 -0.689 0.000 0.939 133 K CB -0.180 31.728 32.500 -0.986 0.000 0.717 133 K HN 0.375 nan 8.250 nan 0.000 0.438 134 K N 2.188 122.454 120.400 -0.223 0.000 2.152 134 K HA -0.166 4.155 4.320 0.001 0.000 0.206 134 K C 1.411 177.966 176.600 -0.074 0.000 1.048 134 K CA 1.584 57.795 56.287 -0.126 0.000 0.933 134 K CB 0.067 32.502 32.500 -0.109 0.000 0.721 134 K HN 0.168 nan 8.250 nan 0.000 0.447 135 E N 0.271 120.433 120.200 -0.064 0.000 2.489 135 E HA 0.025 4.376 4.350 0.001 0.000 0.193 135 E C -0.455 176.149 176.600 0.007 0.000 1.057 135 E CA 0.008 56.394 56.400 -0.023 0.000 0.866 135 E CB 0.198 29.888 29.700 -0.016 0.000 0.916 135 E HN 0.196 nan 8.360 nan 0.000 0.500 136 K N 0.873 121.286 120.400 0.021 0.000 3.077 136 K HA -0.191 4.130 4.320 0.001 0.000 0.264 136 K C -0.696 175.962 176.600 0.097 0.000 1.008 136 K CA 0.160 56.499 56.287 0.087 0.000 0.740 136 K CB -1.552 30.980 32.500 0.054 0.000 1.273 136 K HN 0.217 nan 8.250 nan 0.000 0.477 137 L N 1.127 122.417 121.223 0.112 0.000 2.331 137 L HA 0.130 4.471 4.340 0.001 0.000 0.278 137 L C 1.419 178.244 176.870 -0.075 0.000 1.106 137 L CA -0.370 54.491 54.840 0.034 0.000 0.824 137 L CB 0.564 42.637 42.059 0.024 0.000 1.142 137 L HN 0.360 nan 8.230 nan 0.000 0.443 138 N N 1.885 120.469 118.700 -0.194 0.000 1.518 138 N HA -0.370 4.370 4.740 0.001 0.000 0.146 138 N C 1.212 176.241 175.510 -0.801 0.000 0.621 138 N CA 2.197 54.879 53.050 -0.614 0.000 1.108 138 N CB -0.711 37.350 38.487 -0.710 0.000 1.310 138 N HN 0.622 nan 8.380 nan 0.000 0.457 139 I N 0.093 120.051 120.570 -1.021 0.000 2.236 139 I HA -0.235 3.936 4.170 0.001 0.000 0.249 139 I C 1.470 177.212 176.117 -0.625 0.000 1.102 139 I CA 1.780 62.558 61.300 -0.869 0.000 1.365 139 I CB -0.250 37.103 38.000 -1.078 0.000 1.051 139 I HN 0.428 nan 8.210 nan 0.000 0.420 140 W N 0.630 121.825 121.300 -0.175 0.000 3.388 140 W HA 0.118 4.778 4.660 0.000 0.000 0.324 140 W C 1.481 177.961 176.519 -0.065 0.000 1.250 140 W CA -0.507 56.779 57.345 -0.098 0.000 1.809 140 W CB -0.158 29.244 29.460 -0.097 0.000 1.083 140 W HN 0.044 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.752 115.700 0.087 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.252 58.200 0.086 0.000 1.107 141 S CB 0.000 63.239 63.200 0.064 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517