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 1lyg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVINK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.729 176.300 -0.952 0.000 1.140 1 M CA 0.000 54.754 55.300 -0.911 0.000 0.988 1 M CB 0.000 31.715 32.600 -1.474 0.000 1.302 2 N N 1.906 120.156 118.700 -0.750 0.000 2.853 2 N HA 0.503 5.243 4.740 -0.001 0.000 0.258 2 N C -0.084 175.265 175.510 -0.268 0.000 1.444 2 N CA -0.745 52.091 53.050 -0.357 0.000 0.837 2 N CB 0.412 38.845 38.487 -0.091 0.000 1.489 2 N HN 0.626 nan 8.380 nan 0.000 0.529 3 I N -0.250 120.280 120.570 -0.066 0.000 2.194 3 I HA -0.067 4.102 4.170 -0.001 0.000 0.246 3 I C 1.141 177.106 176.117 -0.253 0.000 1.093 3 I CA 1.471 62.683 61.300 -0.147 0.000 1.355 3 I CB -0.513 37.376 38.000 -0.184 0.000 1.046 3 I HN 0.616 nan 8.210 nan 0.000 0.413 4 F N 0.960 120.813 119.950 -0.162 0.000 2.102 4 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 4 F C 2.517 178.334 175.800 0.028 0.000 1.105 4 F CA 1.942 59.872 58.000 -0.118 0.000 1.239 4 F CB -0.748 38.155 39.000 -0.162 0.000 0.991 4 F HN 0.115 nan 8.300 nan 0.000 0.474 5 E N -0.285 119.970 120.200 0.090 0.000 2.150 5 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 5 E C 2.175 178.714 176.600 -0.101 0.000 0.985 5 E CA 0.991 57.384 56.400 -0.012 0.000 0.814 5 E CB -0.238 29.382 29.700 -0.133 0.000 0.752 5 E HN 0.441 nan 8.360 nan 0.000 0.466 6 M N 0.692 120.156 119.600 -0.227 0.000 2.064 6 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 6 M C 2.120 178.320 176.300 -0.167 0.000 1.073 6 M CA 1.525 56.596 55.300 -0.382 0.000 1.124 6 M CB -0.006 32.339 32.600 -0.425 0.000 1.326 6 M HN 0.128 nan 8.290 nan 0.000 0.410 7 L N -0.152 121.008 121.223 -0.104 0.000 2.191 7 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 7 L C 2.585 179.428 176.870 -0.045 0.000 1.103 7 L CA 1.111 55.901 54.840 -0.084 0.000 0.769 7 L CB -0.572 41.361 42.059 -0.210 0.000 0.908 7 L HN 0.365 nan 8.230 nan 0.000 0.438 8 R N 0.683 121.197 120.500 0.024 0.000 2.115 8 R HA -0.109 4.231 4.340 -0.001 0.000 0.230 8 R C 2.018 178.305 176.300 -0.021 0.000 1.111 8 R CA 1.398 57.462 56.100 -0.060 0.000 0.976 8 R CB -0.324 29.989 30.300 0.023 0.000 0.870 8 R HN 0.272 nan 8.270 nan 0.000 0.445 9 I N 0.431 121.023 120.570 0.036 0.000 2.286 9 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 9 I C 1.349 177.528 176.117 0.104 0.000 1.104 9 I CA 1.303 62.656 61.300 0.087 0.000 1.397 9 I CB -0.215 37.898 38.000 0.188 0.000 1.072 9 I HN 0.190 nan 8.210 nan 0.000 0.417 10 D N 0.435 120.918 120.400 0.139 0.000 2.149 10 D HA -0.127 4.512 4.640 -0.001 0.000 0.201 10 D C 2.048 178.405 176.300 0.095 0.000 0.972 10 D CA 1.085 55.170 54.000 0.143 0.000 0.835 10 D CB -0.003 40.918 40.800 0.202 0.000 0.966 10 D HN 0.320 nan 8.370 nan 0.000 0.476 11 E N -0.089 120.143 120.200 0.055 0.000 2.389 11 E HA 0.219 4.568 4.350 -0.001 0.000 0.199 11 E C 1.381 177.992 176.600 0.018 0.000 0.978 11 E CA 0.486 56.930 56.400 0.073 0.000 0.912 11 E CB 0.746 30.488 29.700 0.070 0.000 0.907 11 E HN 0.183 nan 8.360 nan 0.000 0.494 12 G N 1.639 110.418 108.800 -0.035 0.000 2.698 12 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.233 12 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.233 12 G C -0.871 173.972 174.900 -0.096 0.000 1.352 12 G CA -0.062 44.997 45.100 -0.068 0.000 0.879 12 G HN 0.200 nan 8.290 nan 0.000 0.567 13 L N -0.304 120.859 121.223 -0.100 0.000 2.436 13 L HA 0.894 5.233 4.340 -0.001 0.000 0.268 13 L C -0.219 176.597 176.870 -0.089 0.000 0.974 13 L CA -0.672 54.120 54.840 -0.079 0.000 0.826 13 L CB 1.897 43.918 42.059 -0.063 0.000 1.291 13 L HN 0.840 nan 8.230 nan 0.000 0.406 14 R N 5.415 125.885 120.500 -0.049 0.000 2.538 14 R HA 0.471 4.810 4.340 -0.001 0.000 0.292 14 R C -0.189 176.151 176.300 0.067 0.000 1.008 14 R CA -0.667 55.402 56.100 -0.051 0.000 0.896 14 R CB 1.828 31.978 30.300 -0.249 0.000 1.187 14 R HN 0.727 nan 8.270 nan 0.000 0.440 15 L N 1.340 122.592 121.223 0.047 0.000 2.592 15 L HA 0.197 4.536 4.340 -0.001 0.000 0.227 15 L C 0.424 177.341 176.870 0.080 0.000 1.127 15 L CA 0.363 55.240 54.840 0.061 0.000 0.884 15 L CB -0.143 41.936 42.059 0.034 0.000 1.065 15 L HN 0.310 nan 8.230 nan 0.000 0.457 16 K N 0.718 121.183 120.400 0.110 0.000 2.318 16 K HA 0.454 4.773 4.320 -0.001 0.000 0.249 16 K C -0.360 176.360 176.600 0.201 0.000 0.942 16 K CA -0.574 55.783 56.287 0.117 0.000 0.808 16 K CB 1.485 34.036 32.500 0.085 0.000 1.189 16 K HN -0.121 nan 8.250 nan 0.000 0.428 17 I N 5.221 125.881 120.570 0.150 0.000 2.845 17 I HA -0.028 4.141 4.170 -0.001 0.000 0.296 17 I C -0.182 176.096 176.117 0.269 0.000 1.216 17 I CA 0.561 61.956 61.300 0.158 0.000 1.438 17 I CB -0.184 37.843 38.000 0.045 0.000 1.342 17 I HN 0.651 nan 8.210 nan 0.000 0.577 18 Y N 4.598 124.999 120.300 0.167 0.000 2.669 18 Y HA 0.655 5.204 4.550 -0.001 0.000 0.335 18 Y C -1.150 174.854 175.900 0.174 0.000 1.116 18 Y CA -1.637 56.554 58.100 0.151 0.000 1.081 18 Y CB 0.914 39.428 38.460 0.089 0.000 1.297 18 Y HN 0.258 nan 8.280 nan 0.000 0.484 19 K N 1.969 122.454 120.400 0.143 0.000 2.159 19 K HA 0.233 4.553 4.320 -0.001 0.000 0.266 19 K C -0.935 175.690 176.600 0.041 0.000 0.975 19 K CA -0.854 55.396 56.287 -0.061 0.000 0.865 19 K CB 1.255 33.685 32.500 -0.116 0.000 1.087 19 K HN 0.856 nan 8.250 nan 0.000 0.446 20 D N 0.409 120.762 120.400 -0.078 0.000 2.398 20 D HA -0.082 4.557 4.640 -0.001 0.000 0.264 20 D C 1.187 177.504 176.300 0.028 0.000 1.263 20 D CA -0.170 53.868 54.000 0.062 0.000 1.037 20 D CB 0.085 40.915 40.800 0.050 0.000 1.101 20 D HN 0.567 nan 8.370 nan 0.000 0.551 21 T N -2.997 111.588 114.554 0.052 0.000 2.929 21 T HA -0.136 4.213 4.350 -0.001 0.000 0.271 21 T C 1.037 175.695 174.700 -0.071 0.000 1.085 21 T CA 0.940 63.045 62.100 0.009 0.000 1.125 21 T CB -0.249 68.642 68.868 0.038 0.000 0.874 21 T HN 0.412 nan 8.240 nan 0.000 0.494 22 E N 0.717 120.829 120.200 -0.146 0.000 2.474 22 E HA 0.253 4.602 4.350 -0.001 0.000 0.194 22 E C 1.606 177.872 176.600 -0.556 0.000 1.041 22 E CA 0.576 56.780 56.400 -0.326 0.000 0.874 22 E CB 0.289 29.752 29.700 -0.396 0.000 0.914 22 E HN 0.739 nan 8.360 nan 0.000 0.498 23 G N 1.101 109.646 108.800 -0.426 0.000 2.144 23 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 23 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 23 G C -0.264 174.349 174.900 -0.478 0.000 0.988 23 G CA -0.170 44.682 45.100 -0.413 0.000 0.659 23 G HN 0.126 nan 8.290 nan 0.000 0.522 24 Y N -0.344 119.834 120.300 -0.203 0.000 2.335 24 Y HA 0.635 5.185 4.550 -0.001 0.000 0.323 24 Y C 0.721 176.449 175.900 -0.287 0.000 1.224 24 Y CA -1.828 56.120 58.100 -0.254 0.000 1.241 24 Y CB 0.439 38.816 38.460 -0.137 0.000 1.235 24 Y HN 0.138 nan 8.280 nan 0.000 0.492 25 Y N 1.408 121.755 120.300 0.078 0.000 2.677 25 Y HA 0.202 4.752 4.550 -0.001 0.000 0.335 25 Y C 0.553 176.371 175.900 -0.138 0.000 1.162 25 Y CA 0.006 58.074 58.100 -0.053 0.000 1.483 25 Y CB -0.260 38.191 38.460 -0.015 0.000 1.209 25 Y HN 0.499 nan 8.280 nan 0.000 0.528 26 T N 4.757 119.214 114.554 -0.162 0.000 2.901 26 T HA 0.737 5.087 4.350 -0.001 0.000 0.293 26 T C -1.024 173.505 174.700 -0.285 0.000 1.084 26 T CA -0.749 61.153 62.100 -0.330 0.000 1.008 26 T CB 2.128 70.606 68.868 -0.651 0.000 1.170 26 T HN 0.496 nan 8.240 nan 0.000 0.509 27 I N -0.405 120.169 120.570 0.007 0.000 3.093 27 I HA 0.553 4.722 4.170 -0.001 0.000 0.308 27 I C 0.674 176.973 176.117 0.302 0.000 1.303 27 I CA 0.149 61.579 61.300 0.216 0.000 0.975 27 I CB 1.643 39.736 38.000 0.156 0.000 1.286 27 I HN 0.887 nan 8.210 nan 0.000 0.459 28 G N 4.821 113.782 108.800 0.268 0.000 2.591 28 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.298 28 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.298 28 G C -0.012 174.978 174.900 0.150 0.000 1.195 28 G CA 0.463 45.665 45.100 0.170 0.000 0.989 28 G HN 0.692 nan 8.290 nan 0.000 0.551 29 I N 2.754 123.367 120.570 0.071 0.000 2.261 29 I HA 0.473 4.642 4.170 -0.001 0.000 0.285 29 I C 1.440 177.662 176.117 0.175 0.000 1.113 29 I CA 0.880 62.132 61.300 -0.079 0.000 1.377 29 I CB 0.138 37.743 38.000 -0.658 0.000 1.530 29 I HN 1.724 nan 8.210 nan 0.000 0.607 30 G N 2.377 111.353 108.800 0.293 0.000 2.198 30 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.260 30 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.260 30 G C 0.197 175.236 174.900 0.232 0.000 1.025 30 G CA -0.012 45.299 45.100 0.351 0.000 0.769 30 G HN 0.724 nan 8.290 nan 0.000 0.507 31 H N -0.247 118.904 119.070 0.136 0.000 3.004 31 H HA 0.501 5.056 4.556 -0.001 0.000 0.267 31 H C 0.790 176.110 175.328 -0.014 0.000 1.165 31 H CA -0.755 55.320 56.048 0.044 0.000 1.450 31 H CB 0.230 30.042 29.762 0.084 0.000 1.488 31 H HN 0.387 nan 8.280 nan 0.000 0.478 32 L N 5.436 126.405 121.223 -0.424 0.000 2.513 32 L HA 0.016 4.356 4.340 -0.001 0.000 0.272 32 L C -0.086 176.600 176.870 -0.307 0.000 1.187 32 L CA 0.561 55.225 54.840 -0.294 0.000 0.895 32 L CB 0.258 42.159 42.059 -0.263 0.000 1.147 32 L HN 0.850 nan 8.230 nan 0.000 0.483 33 L N 3.041 124.205 121.223 -0.098 0.000 2.200 33 L HA 0.245 4.584 4.340 -0.001 0.000 0.200 33 L C 0.824 177.674 176.870 -0.034 0.000 1.072 33 L CA 0.760 55.592 54.840 -0.012 0.000 0.787 33 L CB -0.011 42.088 42.059 0.067 0.000 0.957 33 L HN 0.800 nan 8.230 nan 0.000 0.459 34 T N -1.853 112.688 114.554 -0.022 0.000 2.886 34 T HA 0.215 4.564 4.350 -0.001 0.000 0.330 34 T C -0.368 174.264 174.700 -0.113 0.000 1.488 34 T CA -0.640 61.431 62.100 -0.049 0.000 1.054 34 T CB 1.579 70.466 68.868 0.031 0.000 1.348 34 T HN -0.008 nan 8.240 nan 0.000 0.489 35 K N 1.096 121.350 120.400 -0.245 0.000 2.393 35 K HA 0.190 4.509 4.320 -0.001 0.000 0.193 35 K C 0.983 177.558 176.600 -0.040 0.000 1.026 35 K CA -0.037 55.986 56.287 -0.440 0.000 1.064 35 K CB 0.325 32.396 32.500 -0.715 0.000 0.833 35 K HN 0.507 nan 8.250 nan 0.000 0.521 36 S N 1.712 117.431 115.700 0.032 0.000 2.576 36 S HA 0.105 4.574 4.470 -0.001 0.000 0.276 36 S C -1.775 172.942 174.600 0.195 0.000 1.339 36 S CA -1.303 56.955 58.200 0.097 0.000 1.039 36 S CB 0.822 64.065 63.200 0.071 0.000 0.902 36 S HN -0.116 nan 8.310 nan 0.000 0.516 37 P HA 0.044 nan 4.420 nan 0.000 0.226 37 P C 0.284 177.781 177.300 0.328 0.000 1.153 37 P CA 0.457 63.669 63.100 0.187 0.000 0.777 37 P CB -0.059 31.705 31.700 0.108 0.000 0.794 38 S N 0.150 115.992 115.700 0.236 0.000 2.481 38 S HA 0.121 4.590 4.470 -0.001 0.000 0.276 38 S C 1.099 175.711 174.600 0.020 0.000 1.247 38 S CA -0.638 57.648 58.200 0.144 0.000 1.053 38 S CB -0.144 63.095 63.200 0.064 0.000 0.925 38 S HN -0.111 nan 8.310 nan 0.000 0.491 39 L N 6.058 127.212 121.223 -0.116 0.000 2.275 39 L HA 0.032 4.371 4.340 -0.001 0.000 0.215 39 L C 1.739 178.442 176.870 -0.278 0.000 1.119 39 L CA 1.685 56.239 54.840 -0.476 0.000 0.790 39 L CB -0.440 41.414 42.059 -0.341 0.000 0.919 39 L HN 0.646 nan 8.230 nan 0.000 0.443 40 N N -0.159 118.463 118.700 -0.130 0.000 2.290 40 N HA -0.000 4.739 4.740 -0.001 0.000 0.179 40 N C 1.824 177.291 175.510 -0.072 0.000 1.016 40 N CA 1.190 54.188 53.050 -0.086 0.000 0.871 40 N CB -0.149 38.312 38.487 -0.044 0.000 0.987 40 N HN 0.473 nan 8.380 nan 0.000 0.431 41 A N 1.173 123.963 122.820 -0.050 0.000 1.972 41 A HA 0.039 4.359 4.320 -0.001 0.000 0.219 41 A C 2.337 179.894 177.584 -0.043 0.000 1.169 41 A CA 1.707 53.729 52.037 -0.026 0.000 0.635 41 A CB -0.527 18.478 19.000 0.009 0.000 0.810 41 A HN 0.302 nan 8.150 nan 0.000 0.446 42 A N -0.195 122.561 122.820 -0.107 0.000 1.898 42 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 42 A C 2.100 179.619 177.584 -0.108 0.000 1.181 42 A CA 1.737 53.694 52.037 -0.133 0.000 0.620 42 A CB -0.367 18.402 19.000 -0.384 0.000 0.819 42 A HN 0.511 nan 8.150 nan 0.000 0.442 43 K N -0.415 119.908 120.400 -0.128 0.000 2.148 43 K HA -0.081 4.238 4.320 -0.001 0.000 0.204 43 K C 2.425 179.000 176.600 -0.041 0.000 1.050 43 K CA 1.229 57.469 56.287 -0.078 0.000 0.942 43 K CB -0.143 32.311 32.500 -0.077 0.000 0.724 43 K HN 0.461 nan 8.250 nan 0.000 0.446 44 S N 0.870 116.547 115.700 -0.038 0.000 2.355 44 S HA -0.146 4.323 4.470 -0.001 0.000 0.222 44 S C 1.816 176.410 174.600 -0.009 0.000 1.031 44 S CA 1.131 59.318 58.200 -0.021 0.000 0.993 44 S CB -0.075 63.114 63.200 -0.019 0.000 0.859 44 S HN 0.179 nan 8.310 nan 0.000 0.453 45 E N 0.997 121.193 120.200 -0.005 0.000 2.058 45 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 45 E C 2.111 178.725 176.600 0.024 0.000 0.997 45 E CA 1.049 57.457 56.400 0.013 0.000 0.801 45 E CB -0.809 28.903 29.700 0.020 0.000 0.746 45 E HN 0.472 nan 8.360 nan 0.000 0.450 46 L N 1.964 123.197 121.223 0.017 0.000 1.990 46 L HA -0.221 4.118 4.340 -0.001 0.000 0.213 46 L C 1.651 178.524 176.870 0.006 0.000 1.072 46 L CA 2.051 56.902 54.840 0.019 0.000 0.755 46 L CB -0.611 41.453 42.059 0.010 0.000 0.889 46 L HN -0.035 nan 8.230 nan 0.000 0.432 47 D N -0.634 119.765 120.400 -0.001 0.000 2.144 47 D HA -0.215 4.424 4.640 -0.001 0.000 0.199 47 D C 2.161 178.460 176.300 -0.001 0.000 0.984 47 D CA 1.353 55.351 54.000 -0.003 0.000 0.834 47 D CB -0.051 40.745 40.800 -0.006 0.000 0.955 47 D HN 0.427 nan 8.370 nan 0.000 0.465 48 K N 0.702 121.103 120.400 0.002 0.000 2.026 48 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 48 K C 1.978 178.581 176.600 0.005 0.000 1.048 48 K CA 1.404 57.693 56.287 0.005 0.000 0.929 48 K CB -0.055 32.450 32.500 0.009 0.000 0.713 48 K HN 0.013 nan 8.250 nan 0.000 0.439 49 A N 0.953 123.777 122.820 0.008 0.000 1.930 49 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 49 A C 1.968 179.536 177.584 -0.026 0.000 1.175 49 A CA 1.267 53.300 52.037 -0.006 0.000 0.627 49 A CB -0.339 18.655 19.000 -0.011 0.000 0.815 49 A HN 0.331 nan 8.150 nan 0.000 0.443 50 I N -1.505 119.053 120.570 -0.021 0.000 2.852 50 I HA 0.112 4.281 4.170 -0.001 0.000 0.264 50 I C 1.769 177.881 176.117 -0.009 0.000 1.179 50 I CA 1.299 62.588 61.300 -0.018 0.000 1.480 50 I CB -1.378 36.614 38.000 -0.014 0.000 1.111 50 I HN 0.522 nan 8.210 nan 0.000 0.441 51 G N 2.876 111.672 108.800 -0.006 0.000 2.149 51 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.235 51 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.235 51 G C 0.357 175.256 174.900 -0.003 0.000 1.018 51 G CA 0.499 45.597 45.100 -0.003 0.000 0.728 51 G HN 0.616 nan 8.290 nan 0.000 0.508 52 R N -2.040 118.458 120.500 -0.003 0.000 2.728 52 R HA 0.473 4.812 4.340 -0.001 0.000 0.274 52 R C -1.164 175.134 176.300 -0.003 0.000 1.030 52 R CA -0.877 55.221 56.100 -0.002 0.000 0.876 52 R CB 0.141 30.440 30.300 -0.002 0.000 1.259 52 R HN 0.022 nan 8.270 nan 0.000 0.468 53 N N 0.523 119.221 118.700 -0.003 0.000 2.399 53 N HA 0.057 4.797 4.740 -0.001 0.000 0.259 53 N C 0.508 176.016 175.510 -0.003 0.000 1.160 53 N CA 0.335 53.383 53.050 -0.004 0.000 0.946 53 N CB 1.292 39.777 38.487 -0.004 0.000 1.156 53 N HN 0.664 nan 8.380 nan 0.000 0.489 54 T N -0.145 114.406 114.554 -0.004 0.000 3.037 54 T HA 0.076 4.425 4.350 -0.001 0.000 0.251 54 T C 0.835 175.534 174.700 -0.002 0.000 1.079 54 T CA -0.189 61.911 62.100 -0.001 0.000 1.067 54 T CB -0.054 68.815 68.868 0.001 0.000 0.948 54 T HN 0.480 nan 8.240 nan 0.000 0.496 55 N N 1.231 119.927 118.700 -0.007 0.000 2.721 55 N HA -0.175 4.565 4.740 -0.001 0.000 0.249 55 N C 0.998 176.504 175.510 -0.007 0.000 1.072 55 N CA 1.386 54.431 53.050 -0.008 0.000 0.710 55 N CB -1.618 36.867 38.487 -0.004 0.000 0.993 55 N HN 1.120 nan 8.380 nan 0.000 0.547 56 G N -3.022 105.773 108.800 -0.009 0.000 2.162 56 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 56 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 56 G C -0.054 174.857 174.900 0.020 0.000 0.976 56 G CA 0.494 45.592 45.100 -0.004 0.000 0.655 56 G HN 0.795 nan 8.290 nan 0.000 0.533 57 V N 1.672 121.597 119.914 0.018 0.000 2.656 57 V HA 0.782 4.901 4.120 -0.001 0.000 0.307 57 V C 0.454 176.562 176.094 0.024 0.000 1.051 57 V CA -0.384 61.932 62.300 0.027 0.000 0.893 57 V CB 1.871 33.707 31.823 0.021 0.000 0.999 57 V HN 0.710 nan 8.190 nan 0.000 0.426 58 I N 1.589 122.178 120.570 0.031 0.000 3.108 58 I HA 0.787 4.956 4.170 -0.001 0.000 0.312 58 I C -0.499 175.633 176.117 0.024 0.000 1.095 58 I CA -0.886 60.429 61.300 0.025 0.000 1.000 58 I CB 2.441 40.457 38.000 0.027 0.000 1.229 58 I HN 0.667 nan 8.210 nan 0.000 0.454 59 N N 1.389 120.100 118.700 0.019 0.000 2.476 59 N HA 0.286 5.026 4.740 -0.001 0.000 0.276 59 N C 0.338 175.861 175.510 0.022 0.000 1.204 59 N CA -0.751 52.309 53.050 0.017 0.000 0.974 59 N CB 1.201 39.696 38.487 0.012 0.000 1.204 59 N HN 0.830 nan 8.380 nan 0.000 0.543 60 K N -0.548 119.864 120.400 0.019 0.000 2.032 60 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 60 K C 0.420 177.039 176.600 0.032 0.000 1.048 60 K CA 1.870 58.171 56.287 0.023 0.000 0.927 60 K CB -0.224 32.286 32.500 0.016 0.000 0.712 60 K HN 0.545 nan 8.250 nan 0.000 0.441 61 D N 0.624 121.039 120.400 0.025 0.000 2.123 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 61 D C 1.739 178.059 176.300 0.034 0.000 0.992 61 D CA 1.294 55.310 54.000 0.026 0.000 0.833 61 D CB -0.095 40.714 40.800 0.015 0.000 0.954 61 D HN 0.381 nan 8.370 nan 0.000 0.455 62 E N 0.213 120.429 120.200 0.027 0.000 2.072 62 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 62 E C 2.082 178.702 176.600 0.034 0.000 0.985 62 E CA 0.926 57.339 56.400 0.022 0.000 0.801 62 E CB -0.033 29.675 29.700 0.013 0.000 0.750 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.201 124.050 122.820 0.048 0.000 1.933 63 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 63 A C 1.886 179.548 177.584 0.130 0.000 1.175 63 A CA 1.449 53.528 52.037 0.070 0.000 0.628 63 A CB -0.333 18.702 19.000 0.058 0.000 0.814 63 A HN 0.150 nan 8.150 nan 0.000 0.444 64 E N -0.731 119.548 120.200 0.131 0.000 2.152 64 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 64 E C 2.026 178.747 176.600 0.202 0.000 0.983 64 E CA 1.147 57.673 56.400 0.211 0.000 0.818 64 E CB -0.045 29.741 29.700 0.143 0.000 0.758 64 E HN 0.654 nan 8.360 nan 0.000 0.467 65 K N 0.971 121.440 120.400 0.116 0.000 2.057 65 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 65 K C 2.008 178.673 176.600 0.110 0.000 1.050 65 K CA 0.852 57.192 56.287 0.087 0.000 0.935 65 K CB -0.006 32.519 32.500 0.041 0.000 0.715 65 K HN 0.050 nan 8.250 nan 0.000 0.439 66 L N 0.144 121.420 121.223 0.090 0.000 2.042 66 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 66 L C 2.419 179.448 176.870 0.265 0.000 1.076 66 L CA 1.046 55.913 54.840 0.045 0.000 0.749 66 L CB -0.544 41.424 42.059 -0.152 0.000 0.893 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 F N 1.528 121.579 119.950 0.168 0.000 2.102 67 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 67 F C 2.483 178.472 175.800 0.314 0.000 1.105 67 F CA 1.457 59.624 58.000 0.280 0.000 1.239 67 F CB -0.655 38.499 39.000 0.256 0.000 0.991 67 F HN 0.122 nan 8.300 nan 0.000 0.474 68 N N 0.569 119.433 118.700 0.274 0.000 2.061 68 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 68 N C 1.858 177.459 175.510 0.153 0.000 1.030 68 N CA 1.768 54.932 53.050 0.191 0.000 0.856 68 N CB -0.623 37.926 38.487 0.104 0.000 1.023 68 N HN 0.522 nan 8.380 nan 0.000 0.424 69 Q N 0.261 120.148 119.800 0.145 0.000 2.084 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 69 Q C 1.126 177.207 176.000 0.134 0.000 0.978 69 Q CA 1.102 56.973 55.803 0.114 0.000 0.844 69 Q CB -0.019 28.776 28.738 0.094 0.000 0.898 69 Q HN 0.353 nan 8.270 nan 0.000 0.426 70 D N -0.045 120.486 120.400 0.218 0.000 2.144 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 70 D C 1.967 178.406 176.300 0.231 0.000 0.978 70 D CA 0.854 54.997 54.000 0.238 0.000 0.833 70 D CB -0.102 40.905 40.800 0.344 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 0.982 120.990 119.914 0.158 0.000 2.358 71 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 71 V C 2.116 178.195 176.094 -0.025 0.000 1.047 71 V CA 1.739 64.009 62.300 -0.050 0.000 1.035 71 V CB -0.435 31.022 31.823 -0.611 0.000 0.658 71 V HN 0.080 nan 8.190 nan 0.000 0.452 72 D N 0.402 120.813 120.400 0.019 0.000 2.104 72 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 72 D C 2.131 178.438 176.300 0.011 0.000 0.994 72 D CA 1.666 55.681 54.000 0.024 0.000 0.830 72 D CB -0.172 40.657 40.800 0.048 0.000 0.959 72 D HN 0.359 nan 8.370 nan 0.000 0.452 73 A N 0.437 123.273 122.820 0.026 0.000 1.902 73 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 73 A C 2.363 179.942 177.584 -0.009 0.000 1.181 73 A CA 2.326 54.367 52.037 0.008 0.000 0.623 73 A CB -1.117 17.893 19.000 0.016 0.000 0.818 73 A HN 0.333 nan 8.150 nan 0.000 0.443 74 A N -0.400 122.428 122.820 0.014 0.000 1.851 74 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 74 A C 2.237 179.795 177.584 -0.043 0.000 1.195 74 A CA 2.015 54.060 52.037 0.013 0.000 0.622 74 A CB -1.221 17.843 19.000 0.106 0.000 0.831 74 A HN 0.469 nan 8.150 nan 0.000 0.444 75 V N -0.008 119.869 119.914 -0.062 0.000 2.282 75 V HA -0.331 3.788 4.120 -0.001 0.000 0.249 75 V C 2.675 178.664 176.094 -0.174 0.000 1.057 75 V CA 2.503 64.717 62.300 -0.143 0.000 1.032 75 V CB -0.879 30.882 31.823 -0.104 0.000 0.645 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N -0.133 120.308 120.500 -0.099 0.000 2.096 76 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 76 R C 2.464 178.716 176.300 -0.081 0.000 1.127 76 R CA 1.320 57.371 56.100 -0.082 0.000 0.968 76 R CB -0.748 29.525 30.300 -0.045 0.000 0.861 76 R HN 0.622 nan 8.270 nan 0.000 0.440 77 G N 1.007 109.764 108.800 -0.072 0.000 2.418 77 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 77 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 77 G C 1.419 176.271 174.900 -0.081 0.000 1.158 77 G CA 0.530 45.593 45.100 -0.062 0.000 0.771 77 G HN 0.161 nan 8.290 nan 0.000 0.545 78 I N 0.580 121.077 120.570 -0.121 0.000 2.163 78 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 78 I C 2.583 178.603 176.117 -0.161 0.000 1.085 78 I CA 0.904 62.111 61.300 -0.154 0.000 1.347 78 I CB -0.170 37.659 38.000 -0.285 0.000 1.044 78 I HN 0.129 nan 8.210 nan 0.000 0.408 79 L N -0.294 120.810 121.223 -0.198 0.000 2.275 79 L HA -0.116 4.223 4.340 -0.001 0.000 0.215 79 L C 2.380 179.207 176.870 -0.072 0.000 1.119 79 L CA 1.038 55.792 54.840 -0.143 0.000 0.790 79 L CB -0.539 41.434 42.059 -0.144 0.000 0.919 79 L HN 0.131 nan 8.230 nan 0.000 0.443 80 R N -0.386 120.076 120.500 -0.062 0.000 2.300 80 R HA 0.077 4.416 4.340 -0.001 0.000 0.199 80 R C 0.612 176.895 176.300 -0.028 0.000 0.920 80 R CA -0.143 55.934 56.100 -0.037 0.000 1.046 80 R CB 0.080 30.359 30.300 -0.035 0.000 0.984 80 R HN 0.257 nan 8.270 nan 0.000 0.493 81 N N 0.570 119.250 118.700 -0.032 0.000 2.444 81 N HA 0.067 4.807 4.740 -0.001 0.000 0.271 81 N C 0.413 175.918 175.510 -0.008 0.000 1.069 81 N CA 0.106 53.145 53.050 -0.020 0.000 0.965 81 N CB 1.752 40.225 38.487 -0.022 0.000 1.092 81 N HN 0.022 nan 8.380 nan 0.000 0.476 82 A N 4.266 127.085 122.820 -0.002 0.000 2.015 82 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 82 A C 1.876 179.466 177.584 0.011 0.000 1.163 82 A CA 1.369 53.409 52.037 0.004 0.000 0.646 82 A CB 0.018 19.020 19.000 0.003 0.000 0.806 82 A HN 0.710 nan 8.150 nan 0.000 0.448 83 K N -0.673 119.733 120.400 0.011 0.000 2.211 83 K HA 0.283 4.602 4.320 -0.001 0.000 0.201 83 K C 1.611 178.227 176.600 0.026 0.000 1.052 83 K CA 0.504 56.801 56.287 0.017 0.000 0.973 83 K CB -0.086 32.424 32.500 0.017 0.000 0.766 83 K HN 0.456 nan 8.250 nan 0.000 0.466 84 L N 0.309 121.546 121.223 0.023 0.000 2.202 84 L HA 0.034 4.373 4.340 -0.001 0.000 0.205 84 L C 2.337 179.251 176.870 0.073 0.000 1.083 84 L CA 0.736 55.600 54.840 0.040 0.000 0.790 84 L CB -0.278 41.791 42.059 0.016 0.000 0.942 84 L HN 0.089 nan 8.230 nan 0.000 0.452 85 K N 0.752 121.180 120.400 0.047 0.000 2.044 85 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 85 K C -0.552 176.118 176.600 0.117 0.000 1.049 85 K CA 1.776 58.103 56.287 0.068 0.000 0.927 85 K CB -0.782 31.733 32.500 0.025 0.000 0.713 85 K HN 0.172 nan 8.250 nan 0.000 0.443 86 P HA -0.115 nan 4.420 nan 0.000 0.217 86 P C 1.461 178.814 177.300 0.088 0.000 1.150 86 P CA 0.979 64.122 63.100 0.072 0.000 0.832 86 P CB -0.005 31.721 31.700 0.044 0.000 0.787 87 V N -1.168 118.806 119.914 0.099 0.000 2.307 87 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 87 V C 2.451 178.635 176.094 0.149 0.000 1.045 87 V CA 1.688 64.052 62.300 0.106 0.000 1.024 87 V CB -1.572 30.306 31.823 0.092 0.000 0.651 87 V HN -0.009 nan 8.190 nan 0.000 0.449 88 Y N 1.512 121.844 120.300 0.054 0.000 2.128 88 Y HA -0.277 4.271 4.550 -0.003 0.000 0.284 88 Y C 2.422 178.355 175.900 0.054 0.000 1.154 88 Y CA 2.152 60.286 58.100 0.058 0.000 1.149 88 Y CB -0.312 38.172 38.460 0.039 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.782 119.740 120.400 0.204 0.000 2.182 89 D HA -0.174 4.466 4.640 -0.001 0.000 0.201 89 D C 2.368 178.691 176.300 0.038 0.000 0.986 89 D CA 1.680 55.748 54.000 0.114 0.000 0.847 89 D CB -0.484 40.385 40.800 0.114 0.000 0.942 89 D HN 0.491 nan 8.370 nan 0.000 0.467 90 S N -0.610 115.118 115.700 0.048 0.000 2.522 90 S HA 0.010 4.480 4.470 -0.001 0.000 0.227 90 S C 1.034 175.665 174.600 0.052 0.000 0.986 90 S CA -0.064 58.165 58.200 0.047 0.000 0.929 90 S CB -0.141 63.092 63.200 0.056 0.000 0.769 90 S HN 0.096 nan 8.310 nan 0.000 0.529 91 L N 2.845 124.069 121.223 0.003 0.000 2.399 91 L HA 0.376 4.715 4.340 -0.001 0.000 0.265 91 L C 0.614 177.439 176.870 -0.076 0.000 1.089 91 L CA -0.952 53.890 54.840 0.003 0.000 0.802 91 L CB 0.559 42.591 42.059 -0.044 0.000 1.180 91 L HN 0.377 nan 8.230 nan 0.000 0.454 92 D N 1.013 121.371 120.400 -0.070 0.000 2.398 92 D HA 0.068 4.707 4.640 -0.001 0.000 0.247 92 D C 0.744 176.943 176.300 -0.170 0.000 1.227 92 D CA -0.140 53.796 54.000 -0.107 0.000 0.980 92 D CB 1.341 42.074 40.800 -0.112 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.517 123.254 122.820 -0.138 0.000 1.933 93 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 93 A C 2.363 179.839 177.584 -0.180 0.000 1.175 93 A CA 1.377 53.340 52.037 -0.124 0.000 0.628 93 A CB -0.811 18.168 19.000 -0.035 0.000 0.814 93 A HN 0.434 nan 8.150 nan 0.000 0.444 94 V N -0.031 119.706 119.914 -0.294 0.000 2.307 94 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 94 V C 2.563 178.317 176.094 -0.566 0.000 1.045 94 V CA 2.122 64.074 62.300 -0.581 0.000 1.024 94 V CB -0.834 30.516 31.823 -0.789 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.124 120.111 120.500 -0.442 0.000 2.120 95 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 95 R C 2.496 178.634 176.300 -0.271 0.000 1.123 95 R CA 1.211 57.082 56.100 -0.381 0.000 0.975 95 R CB -0.355 29.815 30.300 -0.216 0.000 0.866 95 R HN 0.496 nan 8.270 nan 0.000 0.446 96 R N 0.430 120.777 120.500 -0.255 0.000 2.105 96 R HA -0.099 4.240 4.340 -0.001 0.000 0.239 96 R C 2.356 178.612 176.300 -0.073 0.000 1.135 96 R CA 1.396 57.345 56.100 -0.252 0.000 0.967 96 R CB -0.390 29.604 30.300 -0.509 0.000 0.861 96 R HN 0.209 nan 8.270 nan 0.000 0.442 97 A N 1.341 124.084 122.820 -0.129 0.000 1.902 97 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 97 A C 2.390 179.885 177.584 -0.149 0.000 1.181 97 A CA 1.732 53.728 52.037 -0.068 0.000 0.623 97 A CB -0.654 18.376 19.000 0.050 0.000 0.818 97 A HN 0.404 nan 8.150 nan 0.000 0.443 98 A N -0.779 121.821 122.820 -0.367 0.000 1.933 98 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 98 A C 2.132 179.549 177.584 -0.278 0.000 1.175 98 A CA 1.728 53.432 52.037 -0.555 0.000 0.628 98 A CB -0.520 17.601 19.000 -1.465 0.000 0.814 98 A HN 0.632 nan 8.150 nan 0.000 0.444 99 L N -0.321 120.883 121.223 -0.033 0.000 2.109 99 L HA 0.022 4.362 4.340 -0.001 0.000 0.207 99 L C 2.164 179.106 176.870 0.121 0.000 1.086 99 L CA 1.359 56.337 54.840 0.231 0.000 0.760 99 L CB -0.299 41.963 42.059 0.340 0.000 0.910 99 L HN 0.418 nan 8.230 nan 0.000 0.437 100 I N -0.311 120.323 120.570 0.106 0.000 2.226 100 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 100 I C 2.358 178.517 176.117 0.069 0.000 1.100 100 I CA 1.257 62.606 61.300 0.082 0.000 1.374 100 I CB -0.584 37.452 38.000 0.060 0.000 1.057 100 I HN 0.435 nan 8.210 nan 0.000 0.413 101 N N 1.524 120.243 118.700 0.032 0.000 2.043 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.193 101 N C 1.984 177.566 175.510 0.120 0.000 1.037 101 N CA 1.869 54.955 53.050 0.060 0.000 0.851 101 N CB -0.153 38.360 38.487 0.044 0.000 1.027 101 N HN 0.256 nan 8.380 nan 0.000 0.422 102 M N 0.127 119.751 119.600 0.040 0.000 2.106 102 M HA -0.164 4.315 4.480 -0.001 0.000 0.259 102 M C 2.245 178.497 176.300 -0.079 0.000 1.068 102 M CA 1.268 56.499 55.300 -0.115 0.000 1.100 102 M CB -0.253 32.157 32.600 -0.315 0.000 1.351 102 M HN -0.026 nan 8.290 nan 0.000 0.404 103 V N -0.236 119.671 119.914 -0.011 0.000 2.343 103 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 103 V C 2.093 178.226 176.094 0.064 0.000 1.051 103 V CA 1.887 64.188 62.300 0.001 0.000 1.036 103 V CB -0.795 31.032 31.823 0.006 0.000 0.654 103 V HN 0.382 nan 8.190 nan 0.000 0.451 104 F N 0.565 120.504 119.950 -0.018 0.000 2.134 104 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 104 F C 2.558 178.378 175.800 0.033 0.000 1.097 104 F CA 2.357 60.368 58.000 0.018 0.000 1.264 104 F CB -0.129 38.899 39.000 0.048 0.000 1.001 104 F HN 0.129 nan 8.300 nan 0.000 0.479 105 Q N -0.001 119.970 119.800 0.286 0.000 2.096 105 Q HA -0.141 4.198 4.340 -0.001 0.000 0.197 105 Q C 1.940 177.986 176.000 0.076 0.000 0.964 105 Q CA 1.723 57.655 55.803 0.215 0.000 0.838 105 Q CB -0.047 28.850 28.738 0.264 0.000 0.906 105 Q HN 0.617 nan 8.270 nan 0.000 0.444 106 M N -2.222 117.380 119.600 0.004 0.000 2.306 106 M HA 0.389 4.868 4.480 -0.001 0.000 0.292 106 M C 0.323 176.599 176.300 -0.039 0.000 1.018 106 M CA 0.511 55.798 55.300 -0.021 0.000 1.007 106 M CB 1.313 33.879 32.600 -0.057 0.000 1.510 106 M HN 0.105 nan 8.290 nan 0.000 0.537 107 G N 2.082 110.849 108.800 -0.055 0.000 2.755 107 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.686 107 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.686 107 G C -0.048 174.822 174.900 -0.050 0.000 1.427 107 G CA 0.126 45.191 45.100 -0.058 0.000 0.873 107 G HN 0.620 nan 8.290 nan 0.000 0.580 108 E N -0.399 119.775 120.200 -0.044 0.000 2.110 108 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 108 E C 2.493 179.081 176.600 -0.020 0.000 0.988 108 E CA 2.020 58.399 56.400 -0.035 0.000 0.804 108 E CB -0.202 29.477 29.700 -0.034 0.000 0.745 108 E HN 0.636 nan 8.360 nan 0.000 0.458 109 T N -0.045 114.501 114.554 -0.013 0.000 2.708 109 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 109 T C 1.727 176.445 174.700 0.030 0.000 1.037 109 T CA 1.275 63.378 62.100 0.005 0.000 1.146 109 T CB -0.726 68.143 68.868 0.001 0.000 0.865 109 T HN 0.413 nan 8.240 nan 0.000 0.435 110 G N 1.248 110.067 108.800 0.031 0.000 2.459 110 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 110 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 110 G C 1.720 176.693 174.900 0.122 0.000 1.183 110 G CA 1.126 46.276 45.100 0.082 0.000 0.776 110 G HN 0.437 nan 8.290 nan 0.000 0.552 111 V N 1.673 121.564 119.914 -0.039 0.000 2.343 111 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 111 V C 3.334 179.441 176.094 0.022 0.000 1.051 111 V CA 1.947 64.151 62.300 -0.160 0.000 1.036 111 V CB -0.961 30.721 31.823 -0.233 0.000 0.654 111 V HN 0.486 nan 8.190 nan 0.000 0.451 112 A N 0.576 123.415 122.820 0.032 0.000 2.076 112 A HA -0.095 4.225 4.320 -0.001 0.000 0.220 112 A C 2.248 179.887 177.584 0.093 0.000 1.160 112 A CA 1.704 53.770 52.037 0.048 0.000 0.653 112 A CB -0.914 18.100 19.000 0.024 0.000 0.801 112 A HN 0.575 nan 8.150 nan 0.000 0.455 113 G N -2.118 106.770 108.800 0.147 0.000 2.744 113 G HA2 0.124 4.084 3.960 -0.001 0.000 0.211 113 G HA3 0.124 4.084 3.960 -0.001 0.000 0.211 113 G C 0.363 175.349 174.900 0.143 0.000 1.143 113 G CA -0.048 45.128 45.100 0.127 0.000 0.788 113 G HN 0.366 nan 8.290 nan 0.000 0.534 114 F N 2.331 122.260 119.950 -0.036 0.000 2.783 114 F HA 0.218 4.743 4.527 -0.002 0.000 0.338 114 F C 2.041 177.818 175.800 -0.038 0.000 1.178 114 F CA -0.485 57.492 58.000 -0.037 0.000 1.343 114 F CB -0.642 38.319 39.000 -0.065 0.000 1.496 114 F HN -0.064 nan 8.300 nan 0.000 0.583 115 T N -0.361 114.242 114.554 0.082 0.000 2.620 115 T HA -0.303 4.046 4.350 -0.001 0.000 0.267 115 T C 2.024 176.739 174.700 0.024 0.000 1.044 115 T CA 2.066 64.190 62.100 0.040 0.000 1.161 115 T CB -0.111 68.763 68.868 0.010 0.000 0.862 115 T HN 0.365 nan 8.240 nan 0.000 0.438 116 N N 0.950 119.656 118.700 0.010 0.000 2.142 116 N HA -0.030 4.709 4.740 -0.001 0.000 0.186 116 N C 2.226 177.737 175.510 0.002 0.000 1.023 116 N CA 1.208 54.256 53.050 -0.003 0.000 0.852 116 N CB -0.576 37.900 38.487 -0.018 0.000 0.998 116 N HN 0.331 nan 8.380 nan 0.000 0.424 117 S N 1.570 117.292 115.700 0.036 0.000 2.368 117 S HA 0.031 4.500 4.470 -0.001 0.000 0.225 117 S C 2.209 176.792 174.600 -0.028 0.000 1.030 117 S CA 0.579 58.794 58.200 0.026 0.000 0.999 117 S CB -0.327 62.938 63.200 0.107 0.000 0.844 117 S HN 0.230 nan 8.310 nan 0.000 0.459 118 L N 1.192 122.413 121.223 -0.003 0.000 2.042 118 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 118 L C 2.779 179.631 176.870 -0.030 0.000 1.076 118 L CA 1.440 56.265 54.840 -0.025 0.000 0.749 118 L CB -0.477 41.587 42.059 0.008 0.000 0.893 118 L HN 0.276 nan 8.230 nan 0.000 0.432 119 R N 0.254 120.739 120.500 -0.026 0.000 2.092 119 R HA -0.123 4.216 4.340 -0.001 0.000 0.231 119 R C 2.256 178.515 176.300 -0.068 0.000 1.119 119 R CA 1.231 57.308 56.100 -0.038 0.000 0.970 119 R CB -0.086 30.196 30.300 -0.030 0.000 0.864 119 R HN 0.309 nan 8.270 nan 0.000 0.440 120 M N 0.370 119.927 119.600 -0.072 0.000 2.200 120 M HA -0.101 4.378 4.480 -0.001 0.000 0.265 120 M C 2.135 178.343 176.300 -0.155 0.000 1.066 120 M CA 1.325 56.560 55.300 -0.108 0.000 1.127 120 M CB -0.038 32.515 32.600 -0.078 0.000 1.379 120 M HN 0.161 nan 8.290 nan 0.000 0.420 121 L N -0.315 120.847 121.223 -0.102 0.000 2.056 121 L HA -0.229 4.110 4.340 -0.001 0.000 0.207 121 L C 2.626 179.443 176.870 -0.088 0.000 1.078 121 L CA 1.397 56.212 54.840 -0.042 0.000 0.749 121 L CB -0.659 41.382 42.059 -0.032 0.000 0.901 121 L HN 0.386 nan 8.230 nan 0.000 0.433 122 Q N 0.105 119.866 119.800 -0.066 0.000 2.124 122 Q HA -0.250 4.089 4.340 -0.001 0.000 0.202 122 Q C 1.961 177.886 176.000 -0.126 0.000 0.977 122 Q CA 1.524 57.296 55.803 -0.052 0.000 0.850 122 Q CB 0.079 28.802 28.738 -0.025 0.000 0.901 122 Q HN 0.549 nan 8.270 nan 0.000 0.429 123 Q N -0.089 119.600 119.800 -0.184 0.000 2.444 123 Q HA 0.009 4.349 4.340 -0.001 0.000 0.206 123 Q C -0.420 175.343 176.000 -0.396 0.000 0.948 123 Q CA 0.283 55.952 55.803 -0.222 0.000 0.946 123 Q CB 0.370 29.000 28.738 -0.181 0.000 1.027 123 Q HN 0.220 nan 8.270 nan 0.000 0.513 124 K N 0.411 120.399 120.400 -0.686 0.000 3.129 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.273 124 K C -0.652 175.132 176.600 -1.360 0.000 1.123 124 K CA 0.547 55.947 56.287 -1.479 0.000 0.800 124 K CB -1.384 30.575 32.500 -0.901 0.000 1.238 124 K HN 0.269 nan 8.250 nan 0.000 0.492 125 R N 0.439 120.450 120.500 -0.815 0.000 3.171 125 R HA 0.101 4.441 4.340 -0.001 0.000 0.241 125 R C 0.738 176.877 176.300 -0.269 0.000 1.421 125 R CA -0.344 55.485 56.100 -0.452 0.000 1.444 125 R CB -0.138 30.014 30.300 -0.248 0.000 1.247 125 R HN 0.277 nan 8.270 nan 0.000 0.636 126 W N 0.880 122.180 121.300 -0.000 0.000 2.333 126 W HA -0.182 4.478 4.660 0.000 0.000 0.316 126 W C 1.243 177.773 176.519 0.018 0.000 1.215 126 W CA 0.526 57.880 57.345 0.015 0.000 1.278 126 W CB -0.127 29.352 29.460 0.032 0.000 1.154 126 W HN 0.373 nan 8.180 nan 0.000 0.486 127 D N 0.266 120.790 120.400 0.205 0.000 2.144 127 D HA -0.159 4.480 4.640 -0.001 0.000 0.199 127 D C 1.841 178.188 176.300 0.077 0.000 0.984 127 D CA 1.674 55.749 54.000 0.126 0.000 0.834 127 D CB -0.496 40.356 40.800 0.087 0.000 0.955 127 D HN 0.356 nan 8.370 nan 0.000 0.465 128 E N 0.622 120.846 120.200 0.040 0.000 2.107 128 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 128 E C 2.078 178.691 176.600 0.021 0.000 0.982 128 E CA 0.947 57.354 56.400 0.012 0.000 0.809 128 E CB -0.104 29.583 29.700 -0.021 0.000 0.756 128 E HN 0.210 nan 8.360 nan 0.000 0.459 129 A N 1.793 124.635 122.820 0.037 0.000 1.930 129 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 129 A C 2.439 180.066 177.584 0.072 0.000 1.175 129 A CA 1.484 53.542 52.037 0.037 0.000 0.627 129 A CB -0.592 18.432 19.000 0.041 0.000 0.815 129 A HN 0.285 nan 8.150 nan 0.000 0.443 130 A N -0.564 122.322 122.820 0.111 0.000 1.902 130 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 130 A C 2.218 179.834 177.584 0.054 0.000 1.181 130 A CA 1.752 53.862 52.037 0.121 0.000 0.623 130 A CB -0.859 18.222 19.000 0.135 0.000 0.818 130 A HN 0.360 nan 8.150 nan 0.000 0.443 131 V N 1.084 121.014 119.914 0.027 0.000 2.358 131 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 131 V C 2.496 178.576 176.094 -0.023 0.000 1.047 131 V CA 2.106 64.396 62.300 -0.017 0.000 1.035 131 V CB -0.871 30.946 31.823 -0.011 0.000 0.658 131 V HN 0.754 nan 8.190 nan 0.000 0.452 132 N N 0.131 118.837 118.700 0.010 0.000 2.188 132 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 132 N C 1.908 177.458 175.510 0.068 0.000 1.018 132 N CA 1.220 54.280 53.050 0.017 0.000 0.858 132 N CB -0.030 38.468 38.487 0.018 0.000 0.989 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.857 122.160 121.223 0.134 0.000 2.131 133 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 133 L C 2.501 179.537 176.870 0.276 0.000 1.092 133 L CA 1.124 56.157 54.840 0.322 0.000 0.759 133 L CB -0.372 41.919 42.059 0.386 0.000 0.903 133 L HN 0.179 nan 8.230 nan 0.000 0.435 134 A N -0.438 122.357 122.820 -0.041 0.000 2.067 134 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 134 A C 1.317 178.736 177.584 -0.275 0.000 1.158 134 A CA 0.845 52.580 52.037 -0.503 0.000 0.661 134 A CB -0.258 18.228 19.000 -0.858 0.000 0.801 134 A HN 0.269 nan 8.150 nan 0.000 0.452 135 K N 1.710 122.065 120.400 -0.075 0.000 2.307 135 K HA 0.259 4.578 4.320 -0.001 0.000 0.240 135 K C -0.627 175.989 176.600 0.027 0.000 1.214 135 K CA 0.204 56.478 56.287 -0.021 0.000 1.149 135 K CB -0.052 32.428 32.500 -0.033 0.000 1.668 135 K HN 0.501 nan 8.250 nan 0.000 0.314 136 S N -1.073 114.701 115.700 0.124 0.000 2.570 136 S HA 0.290 4.759 4.470 -0.001 0.000 0.270 136 S C 0.526 175.269 174.600 0.238 0.000 1.149 136 S CA -1.171 57.124 58.200 0.157 0.000 0.837 136 S CB 1.972 65.368 63.200 0.328 0.000 1.124 136 S HN 0.485 nan 8.310 nan 0.000 0.465 137 R N -0.169 120.453 120.500 0.203 0.000 2.096 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.871 178.348 176.300 0.294 0.000 1.127 137 R CA 2.023 58.245 56.100 0.203 0.000 0.968 137 R CB -0.481 29.918 30.300 0.166 0.000 0.861 137 R HN 0.796 nan 8.270 nan 0.000 0.440 138 W N 0.650 122.080 121.300 0.216 0.000 2.302 138 W HA -0.329 4.331 4.660 0.000 0.000 0.320 138 W C 1.904 178.563 176.519 0.235 0.000 1.241 138 W CA 2.074 59.568 57.345 0.249 0.000 1.264 138 W CB -1.010 28.676 29.460 0.377 0.000 1.154 138 W HN 0.214 nan 8.180 nan 0.000 0.483 139 Y N 1.524 121.819 120.300 -0.008 0.000 2.242 139 Y HA -0.203 4.346 4.550 -0.001 0.000 0.291 139 Y C 2.109 177.918 175.900 -0.152 0.000 1.137 139 Y CA 2.632 60.554 58.100 -0.297 0.000 1.181 139 Y CB -0.911 37.486 38.460 -0.105 0.000 0.989 139 Y HN 0.056 nan 8.280 nan 0.000 0.527 140 N N -0.704 118.049 118.700 0.089 0.000 2.270 140 N HA -0.161 4.578 4.740 -0.001 0.000 0.181 140 N C 1.662 177.128 175.510 -0.074 0.000 1.016 140 N CA 1.265 54.316 53.050 0.002 0.000 0.870 140 N CB -0.029 38.514 38.487 0.093 0.000 0.979 140 N HN 0.341 nan 8.380 nan 0.000 0.431 141 Q N -0.458 119.321 119.800 -0.035 0.000 2.123 141 Q HA 0.046 4.385 4.340 -0.001 0.000 0.196 141 Q C 0.557 176.504 176.000 -0.089 0.000 0.958 141 Q CA 1.126 56.910 55.803 -0.031 0.000 0.841 141 Q CB -0.134 28.631 28.738 0.045 0.000 0.915 141 Q HN 0.416 nan 8.270 nan 0.000 0.455 142 T N -1.529 112.927 114.554 -0.164 0.000 3.466 142 T HA 0.286 4.635 4.350 -0.001 0.000 0.297 142 T C -2.270 172.207 174.700 -0.372 0.000 1.640 142 T CA -1.567 60.417 62.100 -0.192 0.000 1.631 142 T CB 1.196 70.010 68.868 -0.090 0.000 0.928 142 T HN -0.090 nan 8.240 nan 0.000 0.688 143 P HA -0.121 nan 4.420 nan 0.000 0.216 143 P C 1.249 178.277 177.300 -0.453 0.000 1.150 143 P CA 1.166 63.865 63.100 -0.668 0.000 0.837 143 P CB 0.203 31.536 31.700 -0.612 0.000 0.786 144 N N -0.129 118.405 118.700 -0.276 0.000 2.106 144 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 144 N C 2.022 177.433 175.510 -0.166 0.000 1.029 144 N CA 1.013 53.949 53.050 -0.191 0.000 0.848 144 N CB -0.755 37.653 38.487 -0.132 0.000 1.007 144 N HN 0.223 nan 8.380 nan 0.000 0.423 145 R N 1.047 121.463 120.500 -0.140 0.000 2.066 145 R HA -0.002 4.337 4.340 -0.001 0.000 0.232 145 R C 2.085 178.335 176.300 -0.083 0.000 1.131 145 R CA 1.418 57.486 56.100 -0.054 0.000 0.955 145 R CB -0.279 30.044 30.300 0.039 0.000 0.851 145 R HN 0.136 nan 8.270 nan 0.000 0.432 146 A N 1.405 124.017 122.820 -0.347 0.000 1.892 146 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 146 A C 2.085 179.558 177.584 -0.185 0.000 1.188 146 A CA 1.931 53.566 52.037 -0.669 0.000 0.631 146 A CB -0.509 17.738 19.000 -1.254 0.000 0.822 146 A HN 0.411 nan 8.150 nan 0.000 0.447 147 K N -0.882 119.455 120.400 -0.105 0.000 2.103 147 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 147 K C 2.381 178.990 176.600 0.015 0.000 1.048 147 K CA 1.479 57.787 56.287 0.034 0.000 0.930 147 K CB -0.176 32.319 32.500 -0.009 0.000 0.716 147 K HN 0.413 nan 8.250 nan 0.000 0.444 148 R N 0.209 120.677 120.500 -0.054 0.000 2.073 148 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 148 R C 2.283 178.620 176.300 0.062 0.000 1.134 148 R CA 1.327 57.358 56.100 -0.115 0.000 0.952 148 R CB -0.409 29.676 30.300 -0.359 0.000 0.850 148 R HN 0.027 nan 8.270 nan 0.000 0.433 149 V N 1.377 121.402 119.914 0.185 0.000 2.343 149 V HA -0.227 3.893 4.120 -0.001 0.000 0.247 149 V C 2.260 178.505 176.094 0.252 0.000 1.051 149 V CA 1.636 64.092 62.300 0.260 0.000 1.036 149 V CB -0.368 31.731 31.823 0.460 0.000 0.654 149 V HN 0.269 nan 8.190 nan 0.000 0.451 150 I N -0.023 120.750 120.570 0.339 0.000 2.226 150 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 150 I C 2.520 178.775 176.117 0.232 0.000 1.100 150 I CA 1.848 63.369 61.300 0.368 0.000 1.374 150 I CB -0.544 37.632 38.000 0.294 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N -0.181 114.449 114.554 0.127 0.000 2.821 151 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 151 T C 1.882 176.588 174.700 0.009 0.000 1.046 151 T CA 1.892 64.028 62.100 0.062 0.000 1.139 151 T CB -0.289 68.595 68.868 0.027 0.000 0.871 151 T HN 0.381 nan 8.240 nan 0.000 0.454 152 T N 1.647 116.190 114.554 -0.019 0.000 2.746 152 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 152 T C 1.534 176.082 174.700 -0.254 0.000 1.039 152 T CA 1.005 63.000 62.100 -0.175 0.000 1.142 152 T CB -0.435 68.308 68.868 -0.207 0.000 0.866 152 T HN 0.265 nan 8.240 nan 0.000 0.444 153 F N 1.199 121.088 119.950 -0.100 0.000 2.146 153 F HA 0.126 4.652 4.527 -0.000 0.000 0.298 153 F C 2.588 178.262 175.800 -0.210 0.000 1.096 153 F CA 0.554 58.468 58.000 -0.145 0.000 1.275 153 F CB -0.414 38.607 39.000 0.035 0.000 1.008 153 F HN -0.036 nan 8.300 nan 0.000 0.480 154 R N -0.167 120.399 120.500 0.109 0.000 2.073 154 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 154 R C 2.294 178.539 176.300 -0.091 0.000 1.134 154 R CA 2.193 58.342 56.100 0.082 0.000 0.952 154 R CB -0.490 29.873 30.300 0.106 0.000 0.850 154 R HN 0.427 nan 8.270 nan 0.000 0.433 155 T N -4.401 110.070 114.554 -0.138 0.000 3.031 155 T HA 0.145 4.494 4.350 -0.001 0.000 0.254 155 T C 1.364 175.891 174.700 -0.289 0.000 1.060 155 T CA 0.798 62.796 62.100 -0.170 0.000 1.135 155 T CB 0.471 69.282 68.868 -0.095 0.000 0.896 155 T HN 0.415 nan 8.240 nan 0.000 0.472 156 G N 1.539 110.110 108.800 -0.382 0.000 2.148 156 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.254 156 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.254 156 G C 0.281 174.953 174.900 -0.380 0.000 0.981 156 G CA 0.909 45.747 45.100 -0.437 0.000 0.670 156 G HN 1.276 nan 8.290 nan 0.000 0.528 157 T N -4.496 109.863 114.554 -0.324 0.000 2.858 157 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 157 T C 0.293 174.821 174.700 -0.287 0.000 1.052 157 T CA -0.424 61.511 62.100 -0.276 0.000 1.009 157 T CB 1.303 70.115 68.868 -0.092 0.000 1.241 157 T HN 0.331 nan 8.240 nan 0.000 0.542 158 W N 0.382 121.683 121.300 0.002 0.000 3.325 158 W HA 0.273 4.933 4.660 -0.001 0.000 0.370 158 W C 0.854 177.432 176.519 0.097 0.000 1.169 158 W CA -0.573 56.810 57.345 0.063 0.000 1.874 158 W CB -0.015 29.465 29.460 0.033 0.000 1.076 158 W HN 0.720 nan 8.180 nan 0.000 0.684 159 D N 1.049 121.570 120.400 0.202 0.000 2.149 159 D HA -0.243 4.396 4.640 -0.001 0.000 0.194 159 D C 2.242 178.607 176.300 0.107 0.000 1.001 159 D CA 1.933 56.012 54.000 0.132 0.000 0.849 159 D CB -0.626 40.211 40.800 0.061 0.000 0.939 159 D HN 0.192 nan 8.370 nan 0.000 0.449 160 A N -0.596 122.272 122.820 0.081 0.000 2.125 160 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 160 A C 1.313 178.777 177.584 -0.200 0.000 1.156 160 A CA 0.903 52.892 52.037 -0.080 0.000 0.671 160 A CB -0.594 18.317 19.000 -0.149 0.000 0.794 160 A HN 0.304 nan 8.150 nan 0.000 0.459 161 Y N -0.483 119.884 120.300 0.112 0.000 2.467 161 Y HA 0.265 4.814 4.550 -0.001 0.000 0.250 161 Y C 0.868 176.799 175.900 0.052 0.000 1.155 161 Y CA -0.013 58.142 58.100 0.091 0.000 1.249 161 Y CB 0.324 38.859 38.460 0.125 0.000 1.146 161 Y HN 0.147 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.559 32.500 0.098 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543