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 1dvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFRSSFCKNL ENATSHLRLE PDWPSILLIC DEINQKDVTP KNAFAAIKKK DATA SEQUENCE MNSPNPHSSC YSLLVLESIV KNCGAPVHEE VFTKENCEMF SSFLESTPHE DATA SEQUENCE NVRQKMLELV QTWAYAFRSS DKYQAIKDTM TILKAKGHTF PELREXXXMF DATA SEQUENCE TADTAPNWAD GRVCHRCRVE FTFTNRKHHC RNCGQVFCGQ CTAKQCPLPK DATA SEQUENCE YGIEKEVRVC DGCFAALQRG 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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 F N 3.009 122.958 119.950 -0.002 0.000 2.580 2 F HA 0.134 4.662 4.527 0.002 0.000 0.398 2 F C 1.481 177.284 175.800 0.005 0.000 1.023 2 F CA 0.767 58.764 58.000 -0.004 0.000 1.188 2 F CB -0.053 38.940 39.000 -0.012 0.000 1.005 2 F HN 0.459 nan 8.300 nan 0.000 0.546 3 R N 1.202 121.837 120.500 0.226 0.000 2.207 3 R HA 0.099 4.440 4.340 0.002 0.000 0.180 3 R C 0.449 176.810 176.300 0.101 0.000 1.445 3 R CA 0.714 56.893 56.100 0.131 0.000 1.217 3 R CB -0.372 29.988 30.300 0.100 0.000 1.135 3 R HN 0.597 nan 8.270 nan 0.000 0.481 4 S N 0.167 115.932 115.700 0.107 0.000 2.565 4 S HA 0.051 4.522 4.470 0.002 0.000 0.276 4 S C 1.159 175.794 174.600 0.059 0.000 1.326 4 S CA 0.156 58.416 58.200 0.099 0.000 1.045 4 S CB 1.751 65.042 63.200 0.152 0.000 0.918 4 S HN 0.280 nan 8.310 nan 0.000 0.505 5 S N 2.618 118.342 115.700 0.041 0.000 2.374 5 S HA -0.193 4.278 4.470 0.002 0.000 0.227 5 S C 1.443 176.034 174.600 -0.014 0.000 1.037 5 S CA 1.711 59.902 58.200 -0.015 0.000 1.024 5 S CB -0.996 62.209 63.200 0.009 0.000 0.861 5 S HN 0.821 nan 8.310 nan 0.000 0.456 6 F N 1.843 121.763 119.950 -0.049 0.000 2.065 6 F HA -0.185 4.343 4.527 0.002 0.000 0.298 6 F C 2.520 178.291 175.800 -0.048 0.000 1.112 6 F CA 1.796 59.772 58.000 -0.040 0.000 1.212 6 F CB -1.188 37.804 39.000 -0.013 0.000 0.975 6 F HN 0.334 nan 8.300 nan 0.000 0.476 7 C N 0.541 119.692 119.300 -0.248 0.000 2.425 7 C HA -0.164 4.297 4.460 0.002 0.000 0.277 7 C C 2.730 177.523 174.990 -0.328 0.000 1.280 7 C CA 1.525 60.360 59.018 -0.305 0.000 1.744 7 C CB -1.234 26.525 27.740 0.031 0.000 1.989 7 C HN 0.592 nan 8.230 nan 0.000 0.491 8 K N 1.271 121.406 120.400 -0.441 0.000 2.097 8 K HA -0.068 4.254 4.320 0.002 0.000 0.205 8 K C 1.746 178.034 176.600 -0.519 0.000 1.050 8 K CA 1.512 57.289 56.287 -0.849 0.000 0.938 8 K CB -0.229 31.704 32.500 -0.945 0.000 0.718 8 K HN 0.416 nan 8.250 nan 0.000 0.442 9 N N 0.593 119.062 118.700 -0.385 0.000 2.188 9 N HA -0.136 4.605 4.740 0.002 0.000 0.184 9 N C 1.605 176.928 175.510 -0.312 0.000 1.018 9 N CA 0.979 53.854 53.050 -0.292 0.000 0.858 9 N CB -0.229 38.141 38.487 -0.194 0.000 0.989 9 N HN 0.162 nan 8.380 nan 0.000 0.426 10 L N 2.090 123.048 121.223 -0.442 0.000 2.056 10 L HA -0.055 4.286 4.340 0.002 0.000 0.207 10 L C 2.071 178.821 176.870 -0.200 0.000 1.078 10 L CA 1.612 56.232 54.840 -0.367 0.000 0.749 10 L CB -0.463 41.262 42.059 -0.557 0.000 0.901 10 L HN -0.004 nan 8.230 nan 0.000 0.433 11 E N 0.031 120.138 120.200 -0.154 0.000 2.049 11 E HA -0.235 4.116 4.350 0.002 0.000 0.198 11 E C 2.013 178.581 176.600 -0.054 0.000 1.007 11 E CA 1.424 57.819 56.400 -0.008 0.000 0.809 11 E CB -0.525 29.288 29.700 0.189 0.000 0.749 11 E HN 0.546 nan 8.360 nan 0.000 0.450 12 N N 0.911 119.534 118.700 -0.130 0.000 2.036 12 N HA -0.171 4.570 4.740 0.002 0.000 0.195 12 N C 1.763 177.158 175.510 -0.191 0.000 1.037 12 N CA 1.762 54.724 53.050 -0.147 0.000 0.855 12 N CB -0.575 37.805 38.487 -0.178 0.000 1.033 12 N HN 0.186 nan 8.380 nan 0.000 0.423 13 A N -0.130 122.558 122.820 -0.221 0.000 2.019 13 A HA -0.092 4.229 4.320 0.002 0.000 0.219 13 A C 1.952 179.353 177.584 -0.305 0.000 1.164 13 A CA 2.055 53.913 52.037 -0.299 0.000 0.644 13 A CB -0.670 18.176 19.000 -0.257 0.000 0.805 13 A HN 0.528 nan 8.150 nan 0.000 0.449 14 T N -3.266 111.207 114.554 -0.134 0.000 3.092 14 T HA 0.282 4.633 4.350 0.002 0.000 0.258 14 T C 0.647 175.414 174.700 0.112 0.000 1.031 14 T CA 0.474 62.589 62.100 0.025 0.000 0.925 14 T CB -0.348 68.561 68.868 0.069 0.000 1.036 14 T HN 0.232 nan 8.240 nan 0.000 0.544 15 S N 2.866 118.570 115.700 0.006 0.000 2.544 15 S HA -0.043 4.428 4.470 0.002 0.000 0.290 15 S C 1.661 176.305 174.600 0.074 0.000 1.276 15 S CA -0.461 57.754 58.200 0.025 0.000 1.075 15 S CB 0.003 63.153 63.200 -0.084 0.000 0.849 15 S HN 0.679 nan 8.310 nan 0.000 0.494 16 H N 5.344 124.492 119.070 0.129 0.000 2.543 16 H HA -0.033 4.524 4.556 0.002 0.000 0.286 16 H C 1.398 176.765 175.328 0.065 0.000 1.037 16 H CA 1.147 57.282 56.048 0.144 0.000 1.250 16 H CB -0.317 29.517 29.762 0.120 0.000 1.373 16 H HN 0.661 nan 8.280 nan 0.000 0.580 17 L N 0.324 121.212 121.223 -0.557 0.000 2.291 17 L HA 0.012 4.353 4.340 0.002 0.000 0.214 17 L C 1.143 177.923 176.870 -0.151 0.000 1.120 17 L CA 0.272 54.900 54.840 -0.355 0.000 0.799 17 L CB -0.152 41.700 42.059 -0.345 0.000 0.925 17 L HN -0.011 nan 8.230 nan 0.000 0.446 18 R N 1.011 121.456 120.500 -0.091 0.000 2.491 18 R HA 0.115 4.456 4.340 0.002 0.000 0.283 18 R C 0.798 177.135 176.300 0.062 0.000 1.072 18 R CA 0.110 56.172 56.100 -0.063 0.000 1.048 18 R CB 0.874 31.042 30.300 -0.220 0.000 0.983 18 R HN 0.242 nan 8.270 nan 0.000 0.450 19 L N 1.379 122.618 121.223 0.026 0.000 2.585 19 L HA 0.091 4.432 4.340 0.002 0.000 0.226 19 L C 0.679 177.614 176.870 0.108 0.000 1.113 19 L CA 0.472 55.337 54.840 0.041 0.000 0.876 19 L CB 0.144 42.199 42.059 -0.007 0.000 1.072 19 L HN 0.614 nan 8.230 nan 0.000 0.468 20 E N -0.895 119.371 120.200 0.110 0.000 2.413 20 E HA 0.414 4.766 4.350 0.002 0.000 0.277 20 E C -2.869 173.720 176.600 -0.017 0.000 0.958 20 E CA -2.409 54.064 56.400 0.122 0.000 0.779 20 E CB 1.151 30.904 29.700 0.087 0.000 1.278 20 E HN -0.277 nan 8.360 nan 0.000 0.456 21 P HA 0.006 nan 4.420 nan 0.000 0.266 21 P C -0.437 176.533 177.300 -0.550 0.000 1.193 21 P CA 0.150 62.933 63.100 -0.529 0.000 0.770 21 P CB 0.339 31.593 31.700 -0.743 0.000 0.836 22 D N 1.699 121.715 120.400 -0.640 0.000 2.564 22 D HA 0.076 4.717 4.640 0.002 0.000 0.226 22 D C 0.440 176.501 176.300 -0.398 0.000 1.149 22 D CA -0.366 53.397 54.000 -0.394 0.000 0.994 22 D CB -0.521 40.069 40.800 -0.349 0.000 1.029 22 D HN 0.287 nan 8.370 nan 0.000 0.517 23 W N 2.184 123.440 121.300 -0.072 0.000 2.338 23 W HA -0.084 4.577 4.660 0.002 0.000 0.304 23 W C -0.677 175.824 176.519 -0.029 0.000 1.212 23 W CA 0.734 58.056 57.345 -0.038 0.000 1.264 23 W CB -1.150 28.297 29.460 -0.023 0.000 1.142 23 W HN 0.447 nan 8.180 nan 0.000 0.512 24 P HA -0.181 nan 4.420 nan 0.000 0.215 24 P C 1.591 178.907 177.300 0.027 0.000 1.153 24 P CA 2.463 65.614 63.100 0.084 0.000 0.853 24 P CB -0.136 31.589 31.700 0.043 0.000 0.788 25 S N -1.129 114.547 115.700 -0.041 0.000 2.387 25 S HA -0.047 4.424 4.470 0.002 0.000 0.226 25 S C 1.871 176.437 174.600 -0.055 0.000 1.026 25 S CA 0.860 59.014 58.200 -0.077 0.000 0.972 25 S CB -0.947 62.165 63.200 -0.146 0.000 0.814 25 S HN 0.111 nan 8.310 nan 0.000 0.477 26 I N 1.403 121.933 120.570 -0.068 0.000 2.252 26 I HA -0.150 4.021 4.170 0.002 0.000 0.245 26 I C 1.947 178.120 176.117 0.092 0.000 1.102 26 I CA 1.040 62.324 61.300 -0.026 0.000 1.385 26 I CB -0.311 37.605 38.000 -0.141 0.000 1.064 26 I HN 0.235 nan 8.210 nan 0.000 0.414 27 L N 0.032 121.340 121.223 0.142 0.000 2.093 27 L HA -0.200 4.141 4.340 0.002 0.000 0.208 27 L C 2.512 179.436 176.870 0.089 0.000 1.085 27 L CA 1.143 56.069 54.840 0.143 0.000 0.755 27 L CB -0.460 41.695 42.059 0.159 0.000 0.904 27 L HN 0.282 nan 8.230 nan 0.000 0.435 28 L N -0.346 120.915 121.223 0.064 0.000 2.046 28 L HA -0.242 4.099 4.340 0.002 0.000 0.208 28 L C 2.508 179.424 176.870 0.076 0.000 1.077 28 L CA 1.368 56.237 54.840 0.049 0.000 0.747 28 L CB -0.294 41.776 42.059 0.018 0.000 0.896 28 L HN 0.216 nan 8.230 nan 0.000 0.432 29 I N -0.925 119.702 120.570 0.095 0.000 2.163 29 I HA -0.374 3.797 4.170 0.002 0.000 0.243 29 I C 2.677 178.878 176.117 0.140 0.000 1.085 29 I CA 1.312 62.720 61.300 0.180 0.000 1.347 29 I CB -0.367 37.748 38.000 0.192 0.000 1.044 29 I HN 0.401 nan 8.210 nan 0.000 0.408 30 C N 0.538 119.902 119.300 0.105 0.000 2.413 30 C HA -0.195 4.266 4.460 0.002 0.000 0.276 30 C C 2.480 177.499 174.990 0.047 0.000 1.236 30 C CA 0.809 59.871 59.018 0.074 0.000 1.735 30 C CB -1.075 26.713 27.740 0.080 0.000 2.031 30 C HN 0.530 nan 8.230 nan 0.000 0.474 31 D N 0.535 120.964 120.400 0.049 0.000 2.117 31 D HA -0.117 4.525 4.640 0.002 0.000 0.197 31 D C 2.091 178.404 176.300 0.022 0.000 0.987 31 D CA 1.198 55.216 54.000 0.030 0.000 0.829 31 D CB -0.544 40.275 40.800 0.031 0.000 0.961 31 D HN 0.621 nan 8.370 nan 0.000 0.460 32 E N 0.151 120.376 120.200 0.041 0.000 2.118 32 E HA -0.140 4.211 4.350 0.002 0.000 0.195 32 E C 2.313 178.901 176.600 -0.019 0.000 0.992 32 E CA 0.562 56.980 56.400 0.029 0.000 0.804 32 E CB -0.006 29.745 29.700 0.085 0.000 0.741 32 E HN 0.359 nan 8.360 nan 0.000 0.458 33 I N 1.078 121.631 120.570 -0.028 0.000 2.233 33 I HA -0.227 3.944 4.170 0.002 0.000 0.243 33 I C 1.904 177.989 176.117 -0.052 0.000 1.093 33 I CA 1.007 62.265 61.300 -0.071 0.000 1.380 33 I CB -0.346 37.611 38.000 -0.071 0.000 1.067 33 I HN 0.099 nan 8.210 nan 0.000 0.413 34 N N 0.485 119.167 118.700 -0.031 0.000 2.149 34 N HA -0.221 4.520 4.740 0.002 0.000 0.188 34 N C 1.467 176.962 175.510 -0.025 0.000 1.019 34 N CA 0.949 53.983 53.050 -0.028 0.000 0.857 34 N CB -0.042 38.436 38.487 -0.014 0.000 0.997 34 N HN 0.431 nan 8.380 nan 0.000 0.426 35 Q N 0.376 120.165 119.800 -0.019 0.000 2.365 35 Q HA 0.105 4.446 4.340 0.002 0.000 0.203 35 Q C -0.345 175.641 176.000 -0.023 0.000 0.929 35 Q CA 0.148 55.941 55.803 -0.017 0.000 0.948 35 Q CB 0.557 29.290 28.738 -0.008 0.000 1.043 35 Q HN 0.124 nan 8.270 nan 0.000 0.505 36 K N -0.334 120.045 120.400 -0.035 0.000 3.281 36 K HA -0.195 4.126 4.320 0.002 0.000 0.295 36 K C -0.370 176.204 176.600 -0.042 0.000 1.233 36 K CA 0.829 57.090 56.287 -0.043 0.000 0.866 36 K CB -1.711 30.769 32.500 -0.033 0.000 1.265 36 K HN 0.282 nan 8.250 nan 0.000 0.482 37 D N 0.391 120.767 120.400 -0.039 0.000 2.183 37 D HA 0.010 4.651 4.640 0.002 0.000 0.203 37 D C 0.722 176.987 176.300 -0.059 0.000 0.969 37 D CA 0.808 54.791 54.000 -0.029 0.000 0.842 37 D CB 0.431 41.228 40.800 -0.004 0.000 0.957 37 D HN 0.176 nan 8.370 nan 0.000 0.484 38 V N 0.159 120.004 119.914 -0.115 0.000 2.888 38 V HA 0.345 4.466 4.120 0.002 0.000 0.309 38 V C -0.420 175.555 176.094 -0.198 0.000 1.114 38 V CA -0.641 61.538 62.300 -0.201 0.000 0.940 38 V CB 2.017 33.581 31.823 -0.431 0.000 1.021 38 V HN 0.171 nan 8.190 nan 0.000 0.426 39 T N 3.797 118.250 114.554 -0.169 0.000 2.868 39 T HA 0.398 4.749 4.350 0.002 0.000 0.292 39 T C -1.898 172.711 174.700 -0.151 0.000 1.028 39 T CA -1.025 60.997 62.100 -0.129 0.000 1.059 39 T CB 1.325 70.143 68.868 -0.084 0.000 0.991 39 T HN 0.529 nan 8.240 nan 0.000 0.531 40 P HA 0.003 nan 4.420 nan 0.000 0.218 40 P C 1.487 178.762 177.300 -0.042 0.000 1.149 40 P CA 0.945 63.985 63.100 -0.100 0.000 0.817 40 P CB 0.115 31.752 31.700 -0.105 0.000 0.785 41 K N -0.386 119.996 120.400 -0.030 0.000 2.025 41 K HA -0.095 4.226 4.320 0.002 0.000 0.207 41 K C 1.878 178.490 176.600 0.020 0.000 1.049 41 K CA 1.575 57.876 56.287 0.022 0.000 0.933 41 K CB -0.360 32.142 32.500 0.003 0.000 0.714 41 K HN 0.065 nan 8.250 nan 0.000 0.438 42 N N -0.183 118.492 118.700 -0.041 0.000 2.166 42 N HA -0.154 4.587 4.740 0.002 0.000 0.186 42 N C 1.744 177.217 175.510 -0.061 0.000 1.019 42 N CA 0.812 53.832 53.050 -0.050 0.000 0.856 42 N CB -0.091 38.344 38.487 -0.087 0.000 0.993 42 N HN 0.221 nan 8.380 nan 0.000 0.426 43 A N 0.966 123.671 122.820 -0.190 0.000 1.877 43 A HA -0.163 4.158 4.320 0.002 0.000 0.216 43 A C 1.918 179.613 177.584 0.186 0.000 1.186 43 A CA 1.037 52.956 52.037 -0.197 0.000 0.620 43 A CB -0.839 17.966 19.000 -0.326 0.000 0.822 43 A HN 0.356 nan 8.150 nan 0.000 0.443 44 F N 0.981 120.914 119.950 -0.029 0.000 2.234 44 F HA 0.002 4.530 4.527 0.002 0.000 0.299 44 F C 2.419 178.233 175.800 0.023 0.000 1.087 44 F CA 0.590 58.590 58.000 0.001 0.000 1.340 44 F CB -0.545 38.422 39.000 -0.055 0.000 1.031 44 F HN 0.246 nan 8.300 nan 0.000 0.500 45 A N 0.039 122.832 122.820 -0.046 0.000 1.897 45 A HA 0.097 4.418 4.320 0.002 0.000 0.215 45 A C 2.437 179.988 177.584 -0.054 0.000 1.181 45 A CA 1.393 53.346 52.037 -0.140 0.000 0.620 45 A CB -1.398 17.570 19.000 -0.053 0.000 0.821 45 A HN 0.382 nan 8.150 nan 0.000 0.443 46 A N -0.073 122.797 122.820 0.082 0.000 1.930 46 A HA -0.036 4.285 4.320 0.002 0.000 0.217 46 A C 2.093 179.738 177.584 0.102 0.000 1.175 46 A CA 1.404 53.527 52.037 0.144 0.000 0.627 46 A CB -0.559 18.655 19.000 0.358 0.000 0.815 46 A HN 0.485 nan 8.150 nan 0.000 0.443 47 I N -0.614 120.035 120.570 0.131 0.000 2.226 47 I HA -0.268 3.903 4.170 0.002 0.000 0.245 47 I C 2.476 178.586 176.117 -0.012 0.000 1.100 47 I CA 1.504 62.872 61.300 0.113 0.000 1.374 47 I CB -0.270 37.877 38.000 0.246 0.000 1.057 47 I HN 0.301 nan 8.210 nan 0.000 0.413 48 K N 0.976 121.269 120.400 -0.179 0.000 2.032 48 K HA -0.216 4.105 4.320 0.002 0.000 0.209 48 K C 2.088 178.629 176.600 -0.098 0.000 1.048 48 K CA 1.533 57.676 56.287 -0.240 0.000 0.927 48 K CB -0.125 32.131 32.500 -0.407 0.000 0.712 48 K HN 0.271 nan 8.250 nan 0.000 0.441 49 K N 0.636 121.003 120.400 -0.055 0.000 2.103 49 K HA -0.133 4.188 4.320 0.002 0.000 0.207 49 K C 1.952 178.572 176.600 0.034 0.000 1.048 49 K CA 1.088 57.374 56.287 -0.002 0.000 0.930 49 K CB 0.037 32.542 32.500 0.009 0.000 0.716 49 K HN 0.003 nan 8.250 nan 0.000 0.444 50 K N 0.556 120.979 120.400 0.038 0.000 2.155 50 K HA 0.011 4.332 4.320 0.002 0.000 0.203 50 K C 1.991 178.647 176.600 0.093 0.000 1.052 50 K CA 1.064 57.390 56.287 0.065 0.000 0.948 50 K CB -0.098 32.440 32.500 0.062 0.000 0.728 50 K HN 0.230 nan 8.250 nan 0.000 0.448 51 M N 1.063 120.701 119.600 0.064 0.000 2.159 51 M HA -0.131 4.350 4.480 0.002 0.000 0.263 51 M C 0.819 177.286 176.300 0.278 0.000 1.063 51 M CA 1.256 56.610 55.300 0.091 0.000 1.110 51 M CB -0.172 32.305 32.600 -0.205 0.000 1.374 51 M HN 0.007 nan 8.290 nan 0.000 0.411 52 N N 0.438 119.258 118.700 0.200 0.000 2.362 52 N HA 0.034 4.775 4.740 0.002 0.000 0.211 52 N C -0.004 175.602 175.510 0.161 0.000 1.170 52 N CA 0.110 53.298 53.050 0.230 0.000 0.828 52 N CB 0.067 38.646 38.487 0.154 0.000 1.034 52 N HN 0.102 nan 8.380 nan 0.000 0.475 53 S N 1.309 117.099 115.700 0.150 0.000 2.549 53 S HA 0.187 4.658 4.470 0.002 0.000 0.279 53 S C -1.403 173.268 174.600 0.118 0.000 1.321 53 S CA -1.128 57.135 58.200 0.106 0.000 1.054 53 S CB 1.119 64.373 63.200 0.091 0.000 0.899 53 S HN 0.013 nan 8.310 nan 0.000 0.497 54 P HA -0.005 nan 4.420 nan 0.000 0.230 54 P C -0.003 177.331 177.300 0.056 0.000 1.158 54 P CA 0.422 63.585 63.100 0.104 0.000 0.769 54 P CB 0.017 31.748 31.700 0.051 0.000 0.807 55 N N 0.416 119.101 118.700 -0.025 0.000 2.472 55 N HA 0.054 4.795 4.740 0.002 0.000 0.277 55 N C -1.514 173.798 175.510 -0.330 0.000 1.081 55 N CA -1.793 51.180 53.050 -0.128 0.000 0.973 55 N CB 1.505 39.965 38.487 -0.045 0.000 1.105 55 N HN -0.085 nan 8.380 nan 0.000 0.470 56 P HA -0.110 nan 4.420 nan 0.000 0.217 56 P C 0.448 177.398 177.300 -0.584 0.000 1.151 56 P CA 1.506 64.031 63.100 -0.957 0.000 0.828 56 P CB 0.301 31.410 31.700 -0.984 0.000 0.788 57 H N -0.261 118.668 119.070 -0.236 0.000 2.333 57 H HA 0.011 4.568 4.556 0.002 0.000 0.302 57 H C 2.433 177.654 175.328 -0.178 0.000 1.075 57 H CA 1.776 57.659 56.048 -0.275 0.000 1.348 57 H CB -0.711 28.948 29.762 -0.173 0.000 1.393 57 H HN 0.065 nan 8.280 nan 0.000 0.509 58 S N -0.107 115.673 115.700 0.132 0.000 2.370 58 S HA -0.245 4.226 4.470 0.002 0.000 0.226 58 S C 2.329 177.008 174.600 0.131 0.000 1.033 58 S CA 1.330 59.648 58.200 0.198 0.000 1.011 58 S CB -0.371 62.931 63.200 0.171 0.000 0.852 58 S HN 0.454 nan 8.310 nan 0.000 0.457 59 S N 0.015 115.747 115.700 0.054 0.000 2.368 59 S HA -0.151 4.321 4.470 0.002 0.000 0.225 59 S C 2.128 176.796 174.600 0.114 0.000 1.030 59 S CA 1.349 59.616 58.200 0.112 0.000 0.999 59 S CB -0.734 62.543 63.200 0.129 0.000 0.844 59 S HN 0.656 nan 8.310 nan 0.000 0.459 60 C N 0.472 119.774 119.300 0.003 0.000 2.450 60 C HA 0.117 4.578 4.460 0.002 0.000 0.279 60 C C 2.254 177.271 174.990 0.045 0.000 1.335 60 C CA 0.363 59.377 59.018 -0.007 0.000 1.749 60 C CB -1.815 25.848 27.740 -0.129 0.000 1.963 60 C HN 0.728 nan 8.230 nan 0.000 0.501 61 Y N 1.916 122.233 120.300 0.028 0.000 2.181 61 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 61 Y C 2.986 178.884 175.900 -0.005 0.000 1.146 61 Y CA 1.779 59.873 58.100 -0.010 0.000 1.164 61 Y CB -1.027 37.418 38.460 -0.026 0.000 0.982 61 Y HN 0.528 nan 8.280 nan 0.000 0.515 62 S N -0.338 115.477 115.700 0.191 0.000 2.419 62 S HA -0.161 4.310 4.470 0.002 0.000 0.233 62 S C 1.981 176.663 174.600 0.137 0.000 1.016 62 S CA 1.113 59.394 58.200 0.133 0.000 0.974 62 S CB -0.874 62.395 63.200 0.115 0.000 0.786 62 S HN 0.470 nan 8.310 nan 0.000 0.492 63 L N 0.012 121.315 121.223 0.134 0.000 2.093 63 L HA 0.027 4.368 4.340 0.002 0.000 0.208 63 L C 2.605 179.555 176.870 0.133 0.000 1.085 63 L CA 0.851 55.765 54.840 0.122 0.000 0.755 63 L CB -0.557 41.558 42.059 0.094 0.000 0.904 63 L HN 0.338 nan 8.230 nan 0.000 0.435 64 L N -0.485 120.813 121.223 0.126 0.000 2.056 64 L HA -0.132 4.209 4.340 0.002 0.000 0.207 64 L C 2.368 179.301 176.870 0.105 0.000 1.078 64 L CA 1.586 56.495 54.840 0.116 0.000 0.749 64 L CB -0.382 41.730 42.059 0.088 0.000 0.901 64 L HN -0.094 nan 8.230 nan 0.000 0.433 65 V N -0.370 119.591 119.914 0.079 0.000 2.332 65 V HA -0.319 3.802 4.120 0.002 0.000 0.248 65 V C 2.587 178.781 176.094 0.166 0.000 1.055 65 V CA 2.018 64.368 62.300 0.082 0.000 1.038 65 V CB -0.601 31.262 31.823 0.068 0.000 0.651 65 V HN 0.486 nan 8.190 nan 0.000 0.450 66 L N -0.051 121.298 121.223 0.210 0.000 2.017 66 L HA -0.234 4.107 4.340 0.002 0.000 0.208 66 L C 2.673 179.760 176.870 0.361 0.000 1.073 66 L CA 2.307 57.315 54.840 0.279 0.000 0.745 66 L CB -0.352 41.909 42.059 0.337 0.000 0.894 66 L HN 0.504 nan 8.230 nan 0.000 0.432 67 E N -0.632 119.798 120.200 0.384 0.000 2.085 67 E HA -0.228 4.123 4.350 0.002 0.000 0.194 67 E C 2.036 178.848 176.600 0.354 0.000 0.994 67 E CA 1.694 58.376 56.400 0.469 0.000 0.801 67 E CB 0.093 29.964 29.700 0.286 0.000 0.743 67 E HN 0.460 nan 8.360 nan 0.000 0.453 68 S N 0.877 116.733 115.700 0.260 0.000 2.368 68 S HA -0.141 4.330 4.470 0.002 0.000 0.224 68 S C 2.112 176.799 174.600 0.145 0.000 1.029 68 S CA 1.314 59.640 58.200 0.209 0.000 0.988 68 S CB -0.410 62.932 63.200 0.236 0.000 0.838 68 S HN 0.536 nan 8.310 nan 0.000 0.462 69 I N -0.786 119.870 120.570 0.142 0.000 2.546 69 I HA 0.013 4.184 4.170 0.002 0.000 0.255 69 I C 1.918 178.079 176.117 0.073 0.000 1.163 69 I CA 0.789 62.140 61.300 0.085 0.000 1.457 69 I CB -0.487 37.554 38.000 0.069 0.000 1.092 69 I HN 0.016 nan 8.210 nan 0.000 0.434 70 V N 1.775 121.773 119.914 0.140 0.000 2.358 70 V HA -0.243 3.878 4.120 0.002 0.000 0.246 70 V C 2.751 179.019 176.094 0.290 0.000 1.047 70 V CA 2.369 64.823 62.300 0.256 0.000 1.035 70 V CB -0.726 31.254 31.823 0.261 0.000 0.658 70 V HN 0.498 nan 8.190 nan 0.000 0.452 71 K N -0.012 120.371 120.400 -0.029 0.000 2.116 71 K HA -0.086 4.235 4.320 0.002 0.000 0.203 71 K C 1.547 177.991 176.600 -0.260 0.000 1.052 71 K CA 1.395 57.320 56.287 -0.603 0.000 0.952 71 K CB 0.017 32.182 32.500 -0.558 0.000 0.729 71 K HN 0.404 nan 8.250 nan 0.000 0.446 72 N N -0.670 117.989 118.700 -0.069 0.000 2.236 72 N HA 0.056 4.797 4.740 0.002 0.000 0.196 72 N C 0.025 175.526 175.510 -0.016 0.000 1.114 72 N CA 0.263 53.298 53.050 -0.025 0.000 0.859 72 N CB 0.712 39.211 38.487 0.020 0.000 0.982 72 N HN 0.174 nan 8.380 nan 0.000 0.493 73 C N 0.008 119.290 119.300 -0.030 0.000 3.243 73 C HA 0.514 4.975 4.460 0.002 0.000 0.286 73 C C 1.503 176.390 174.990 -0.171 0.000 1.373 73 C CA -0.316 58.657 59.018 -0.074 0.000 1.749 73 C CB -0.765 26.937 27.740 -0.064 0.000 2.313 73 C HN 0.520 nan 8.230 nan 0.000 0.644 74 G N 1.677 110.332 108.800 -0.241 0.000 2.598 74 G HA2 -0.077 3.884 3.960 0.002 0.000 0.269 74 G HA3 -0.077 3.884 3.960 0.002 0.000 0.269 74 G C 1.090 175.492 174.900 -0.831 0.000 1.289 74 G CA 0.178 45.022 45.100 -0.426 0.000 0.926 74 G HN 0.855 nan 8.290 nan 0.000 0.567 75 A N -0.003 122.616 122.820 -0.336 0.000 1.948 75 A HA 0.077 4.398 4.320 0.002 0.000 0.220 75 A C 0.746 178.258 177.584 -0.121 0.000 1.177 75 A CA 3.093 55.064 52.037 -0.109 0.000 0.636 75 A CB -1.445 17.609 19.000 0.090 0.000 0.815 75 A HN 0.563 nan 8.150 nan 0.000 0.449 76 P HA -0.122 nan 4.420 nan 0.000 0.216 76 P C 1.548 178.758 177.300 -0.150 0.000 1.150 76 P CA 1.369 64.405 63.100 -0.106 0.000 0.843 76 P CB -0.030 31.612 31.700 -0.097 0.000 0.787 77 V N -1.449 118.330 119.914 -0.225 0.000 2.446 77 V HA -0.193 3.928 4.120 0.002 0.000 0.244 77 V C 2.146 178.062 176.094 -0.296 0.000 1.039 77 V CA 1.550 63.699 62.300 -0.253 0.000 1.045 77 V CB -1.351 30.343 31.823 -0.215 0.000 0.681 77 V HN 0.243 nan 8.190 nan 0.000 0.459 78 H N 0.158 119.052 119.070 -0.294 0.000 2.387 78 H HA -0.183 4.375 4.556 0.002 0.000 0.299 78 H C 2.323 177.381 175.328 -0.450 0.000 1.099 78 H CA 1.651 57.406 56.048 -0.488 0.000 1.315 78 H CB 0.207 29.721 29.762 -0.414 0.000 1.380 78 H HN 0.507 nan 8.280 nan 0.000 0.513 79 E N 0.322 120.492 120.200 -0.050 0.000 2.152 79 E HA -0.159 4.192 4.350 0.002 0.000 0.192 79 E C 2.140 178.687 176.600 -0.089 0.000 0.983 79 E CA 0.852 57.274 56.400 0.036 0.000 0.818 79 E CB 0.192 29.942 29.700 0.085 0.000 0.758 79 E HN 0.386 nan 8.360 nan 0.000 0.467 80 E N 0.607 120.698 120.200 -0.181 0.000 2.072 80 E HA -0.129 4.222 4.350 0.002 0.000 0.191 80 E C 1.839 178.227 176.600 -0.352 0.000 0.985 80 E CA 0.987 57.268 56.400 -0.198 0.000 0.801 80 E CB 0.042 29.626 29.700 -0.193 0.000 0.750 80 E HN 0.031 nan 8.360 nan 0.000 0.452 81 V N -0.134 119.380 119.914 -0.666 0.000 2.273 81 V HA -0.044 4.077 4.120 0.002 0.000 0.242 81 V C 0.941 176.603 176.094 -0.721 0.000 1.035 81 V CA 1.225 62.906 62.300 -1.032 0.000 1.013 81 V CB -0.465 30.442 31.823 -1.526 0.000 0.652 81 V HN 0.203 nan 8.190 nan 0.000 0.452 82 F N 2.236 121.966 119.950 -0.368 0.000 2.661 82 F HA 0.287 4.815 4.527 0.002 0.000 0.356 82 F C 0.930 176.675 175.800 -0.093 0.000 1.244 82 F CA -0.369 57.476 58.000 -0.258 0.000 1.290 82 F CB -0.511 38.198 39.000 -0.485 0.000 1.677 82 F HN 0.179 nan 8.300 nan 0.000 0.649 83 T N -3.039 111.542 114.554 0.044 0.000 2.938 83 T HA 0.353 4.704 4.350 0.002 0.000 0.285 83 T C 1.171 175.901 174.700 0.049 0.000 1.028 83 T CA -0.985 61.143 62.100 0.047 0.000 1.005 83 T CB 1.762 70.633 68.868 0.006 0.000 1.157 83 T HN 0.222 nan 8.240 nan 0.000 0.550 84 K N 1.139 121.563 120.400 0.041 0.000 2.001 84 K HA -0.205 4.116 4.320 0.002 0.000 0.214 84 K C 1.992 178.604 176.600 0.021 0.000 1.050 84 K CA 2.241 58.552 56.287 0.039 0.000 0.934 84 K CB -1.031 31.487 32.500 0.030 0.000 0.718 84 K HN 0.871 nan 8.250 nan 0.000 0.443 85 E N 0.988 121.188 120.200 -0.001 0.000 2.023 85 E HA -0.235 4.116 4.350 0.002 0.000 0.196 85 E C 1.774 178.329 176.600 -0.075 0.000 1.003 85 E CA 1.355 57.741 56.400 -0.022 0.000 0.809 85 E CB -0.629 29.056 29.700 -0.024 0.000 0.755 85 E HN 0.237 nan 8.360 nan 0.000 0.449 86 N N 0.850 119.476 118.700 -0.124 0.000 2.137 86 N HA -0.144 4.597 4.740 0.002 0.000 0.190 86 N C 1.972 177.195 175.510 -0.477 0.000 1.017 86 N CA 1.602 54.447 53.050 -0.342 0.000 0.859 86 N CB -0.695 37.620 38.487 -0.287 0.000 1.002 86 N HN 0.334 nan 8.380 nan 0.000 0.428 87 C N 0.891 120.142 119.300 -0.081 0.000 2.450 87 C HA 0.013 4.474 4.460 0.002 0.000 0.279 87 C C 2.505 177.604 174.990 0.182 0.000 1.335 87 C CA 0.104 59.240 59.018 0.196 0.000 1.749 87 C CB -0.784 27.103 27.740 0.245 0.000 1.963 87 C HN 0.503 nan 8.230 nan 0.000 0.501 88 E N 0.995 121.243 120.200 0.080 0.000 2.107 88 E HA -0.216 4.135 4.350 0.002 0.000 0.191 88 E C 2.069 178.727 176.600 0.097 0.000 0.982 88 E CA 1.458 57.915 56.400 0.095 0.000 0.809 88 E CB -0.214 29.522 29.700 0.060 0.000 0.756 88 E HN 0.756 nan 8.360 nan 0.000 0.459 89 M N -0.144 119.462 119.600 0.009 0.000 2.086 89 M HA -0.137 4.344 4.480 0.002 0.000 0.261 89 M C 1.764 178.177 176.300 0.189 0.000 1.067 89 M CA 1.763 57.074 55.300 0.018 0.000 1.116 89 M CB -0.777 31.735 32.600 -0.146 0.000 1.348 89 M HN 0.015 nan 8.290 nan 0.000 0.407 90 F N 0.176 120.242 119.950 0.193 0.000 2.154 90 F HA -0.231 4.297 4.527 0.001 0.000 0.301 90 F C 2.822 178.777 175.800 0.257 0.000 1.087 90 F CA 1.020 59.166 58.000 0.243 0.000 1.274 90 F CB -0.607 38.562 39.000 0.280 0.000 1.009 90 F HN 0.417 nan 8.300 nan 0.000 0.485 91 S N -0.006 115.922 115.700 0.379 0.000 2.345 91 S HA -0.180 4.291 4.470 0.002 0.000 0.220 91 S C 2.232 176.948 174.600 0.192 0.000 1.031 91 S CA 1.646 59.990 58.200 0.240 0.000 0.996 91 S CB -0.479 62.835 63.200 0.191 0.000 0.882 91 S HN 0.403 nan 8.310 nan 0.000 0.445 92 S N 0.996 116.809 115.700 0.188 0.000 2.399 92 S HA -0.112 4.360 4.470 0.002 0.000 0.231 92 S C 1.623 176.320 174.600 0.163 0.000 1.022 92 S CA 1.212 59.499 58.200 0.146 0.000 0.983 92 S CB -0.925 62.347 63.200 0.120 0.000 0.803 92 S HN 0.600 nan 8.310 nan 0.000 0.480 93 F N 4.043 124.053 119.950 0.100 0.000 2.046 93 F HA -0.099 4.429 4.527 0.002 0.000 0.297 93 F C 1.875 177.716 175.800 0.069 0.000 1.123 93 F CA 1.579 59.640 58.000 0.101 0.000 1.199 93 F CB -0.621 38.487 39.000 0.180 0.000 0.972 93 F HN 0.245 nan 8.300 nan 0.000 0.474 94 L N -0.560 120.714 121.223 0.085 0.000 2.201 94 L HA 0.000 4.341 4.340 0.002 0.000 0.212 94 L C 1.888 178.679 176.870 -0.131 0.000 1.105 94 L CA 1.953 56.733 54.840 -0.101 0.000 0.775 94 L CB -1.557 40.502 42.059 -0.000 0.000 0.913 94 L HN 0.237 nan 8.230 nan 0.000 0.440 95 E N 0.251 120.422 120.200 -0.049 0.000 2.285 95 E HA -0.085 4.266 4.350 0.002 0.000 0.194 95 E C 1.810 178.394 176.600 -0.028 0.000 0.997 95 E CA 0.892 57.304 56.400 0.020 0.000 0.845 95 E CB 0.133 29.891 29.700 0.097 0.000 0.782 95 E HN 0.763 nan 8.360 nan 0.000 0.491 96 S N -1.218 114.426 115.700 -0.093 0.000 2.559 96 S HA 0.079 4.550 4.470 0.002 0.000 0.226 96 S C 0.670 175.145 174.600 -0.208 0.000 1.000 96 S CA -0.431 57.701 58.200 -0.114 0.000 0.948 96 S CB 0.642 63.803 63.200 -0.065 0.000 0.870 96 S HN 0.007 nan 8.310 nan 0.000 0.497 97 T N 4.344 118.701 114.554 -0.329 0.000 2.901 97 T HA 0.290 4.641 4.350 0.002 0.000 0.301 97 T C -1.232 173.238 174.700 -0.384 0.000 1.012 97 T CA -1.388 60.457 62.100 -0.425 0.000 1.135 97 T CB 0.998 69.525 68.868 -0.569 0.000 0.936 97 T HN 0.135 nan 8.240 nan 0.000 0.539 98 P HA -0.039 nan 4.420 nan 0.000 0.226 98 P C -0.091 176.946 177.300 -0.439 0.000 1.153 98 P CA 0.838 63.644 63.100 -0.490 0.000 0.777 98 P CB 0.065 31.440 31.700 -0.542 0.000 0.794 99 H N 0.145 119.139 119.070 -0.127 0.000 2.519 99 H HA 0.230 4.787 4.556 0.002 0.000 0.316 99 H C 0.955 176.212 175.328 -0.118 0.000 1.065 99 H CA -0.436 55.539 56.048 -0.121 0.000 1.264 99 H CB 1.950 31.631 29.762 -0.135 0.000 1.413 99 H HN -0.032 nan 8.280 nan 0.000 0.465 100 E N 3.295 123.497 120.200 0.003 0.000 2.106 100 E HA -0.198 4.153 4.350 0.002 0.000 0.192 100 E C 1.796 178.382 176.600 -0.024 0.000 0.984 100 E CA 1.399 57.783 56.400 -0.027 0.000 0.806 100 E CB 0.097 29.781 29.700 -0.027 0.000 0.750 100 E HN 0.726 nan 8.360 nan 0.000 0.458 101 N N 0.377 119.066 118.700 -0.018 0.000 2.149 101 N HA -0.163 4.578 4.740 0.002 0.000 0.188 101 N C 1.728 177.224 175.510 -0.023 0.000 1.019 101 N CA 1.921 54.950 53.050 -0.035 0.000 0.857 101 N CB -0.641 37.803 38.487 -0.071 0.000 0.997 101 N HN 0.197 nan 8.380 nan 0.000 0.426 102 V N 1.347 121.263 119.914 0.003 0.000 2.379 102 V HA -0.125 3.996 4.120 0.002 0.000 0.245 102 V C 2.899 179.008 176.094 0.025 0.000 1.044 102 V CA 1.789 64.114 62.300 0.043 0.000 1.036 102 V CB -0.787 31.086 31.823 0.083 0.000 0.664 102 V HN 0.385 nan 8.190 nan 0.000 0.453 103 R N -0.207 120.267 120.500 -0.043 0.000 2.081 103 R HA -0.186 4.155 4.340 0.002 0.000 0.235 103 R C 2.363 178.619 176.300 -0.074 0.000 1.131 103 R CA 1.469 57.525 56.100 -0.073 0.000 0.960 103 R CB -0.198 30.045 30.300 -0.095 0.000 0.856 103 R HN 0.396 nan 8.270 nan 0.000 0.436 104 Q N 0.891 120.654 119.800 -0.062 0.000 2.084 104 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 104 Q C 1.913 177.877 176.000 -0.060 0.000 0.978 104 Q CA 1.548 57.309 55.803 -0.071 0.000 0.844 104 Q CB -0.224 28.485 28.738 -0.048 0.000 0.898 104 Q HN 0.153 nan 8.270 nan 0.000 0.426 105 K N 0.342 120.722 120.400 -0.034 0.000 2.097 105 K HA -0.086 4.235 4.320 0.002 0.000 0.205 105 K C 1.880 178.441 176.600 -0.064 0.000 1.050 105 K CA 1.057 57.323 56.287 -0.035 0.000 0.938 105 K CB -0.263 32.234 32.500 -0.005 0.000 0.718 105 K HN 0.064 nan 8.250 nan 0.000 0.442 106 M N -0.205 119.381 119.600 -0.024 0.000 2.175 106 M HA -0.001 4.480 4.480 0.002 0.000 0.264 106 M C 1.402 177.658 176.300 -0.073 0.000 1.063 106 M CA 1.187 56.465 55.300 -0.037 0.000 1.119 106 M CB -0.297 32.380 32.600 0.128 0.000 1.377 106 M HN 0.170 nan 8.290 nan 0.000 0.415 107 L N 0.409 121.574 121.223 -0.096 0.000 2.046 107 L HA -0.167 4.174 4.340 0.002 0.000 0.208 107 L C 2.410 179.327 176.870 0.080 0.000 1.077 107 L CA 2.028 56.782 54.840 -0.144 0.000 0.747 107 L CB -1.320 40.467 42.059 -0.453 0.000 0.896 107 L HN 0.529 nan 8.230 nan 0.000 0.432 108 E N -0.445 119.751 120.200 -0.007 0.000 2.051 108 E HA -0.227 4.124 4.350 0.002 0.000 0.192 108 E C 2.295 178.825 176.600 -0.118 0.000 0.991 108 E CA 1.277 57.679 56.400 0.003 0.000 0.799 108 E CB -0.098 29.577 29.700 -0.041 0.000 0.748 108 E HN 0.480 nan 8.360 nan 0.000 0.449 109 L N 0.515 121.547 121.223 -0.318 0.000 2.017 109 L HA -0.172 4.170 4.340 0.002 0.000 0.208 109 L C 2.699 179.148 176.870 -0.701 0.000 1.073 109 L CA 0.802 55.139 54.840 -0.838 0.000 0.745 109 L CB -0.488 40.830 42.059 -1.235 0.000 0.894 109 L HN 0.091 nan 8.230 nan 0.000 0.432 110 V N -0.009 119.788 119.914 -0.195 0.000 2.282 110 V HA -0.375 3.746 4.120 0.002 0.000 0.249 110 V C 2.537 178.723 176.094 0.153 0.000 1.057 110 V CA 2.296 64.697 62.300 0.168 0.000 1.032 110 V CB -0.558 31.455 31.823 0.317 0.000 0.645 110 V HN 0.577 nan 8.190 nan 0.000 0.447 111 Q N -0.709 119.166 119.800 0.125 0.000 2.083 111 Q HA -0.188 4.153 4.340 0.002 0.000 0.198 111 Q C 2.240 178.334 176.000 0.157 0.000 0.969 111 Q CA 2.116 57.971 55.803 0.087 0.000 0.838 111 Q CB -0.187 28.619 28.738 0.113 0.000 0.900 111 Q HN 0.631 nan 8.270 nan 0.000 0.436 112 T N 0.256 114.829 114.554 0.032 0.000 2.684 112 T HA -0.164 4.187 4.350 0.002 0.000 0.267 112 T C 1.095 175.875 174.700 0.133 0.000 1.036 112 T CA 1.422 63.538 62.100 0.026 0.000 1.148 112 T CB -0.306 68.497 68.868 -0.108 0.000 0.863 112 T HN 0.463 nan 8.240 nan 0.000 0.436 113 W N 1.290 122.628 121.300 0.062 0.000 2.402 113 W HA 0.210 4.871 4.660 0.001 0.000 0.286 113 W C 2.813 179.296 176.519 -0.060 0.000 1.221 113 W CA 0.094 57.435 57.345 -0.007 0.000 1.257 113 W CB -1.430 28.030 29.460 0.001 0.000 1.120 113 W HN 0.303 nan 8.180 nan 0.000 0.551 114 A N -0.431 122.481 122.820 0.154 0.000 1.877 114 A HA -0.215 4.106 4.320 0.002 0.000 0.216 114 A C 1.809 179.309 177.584 -0.140 0.000 1.186 114 A CA 1.605 53.620 52.037 -0.037 0.000 0.620 114 A CB -1.326 17.594 19.000 -0.133 0.000 0.822 114 A HN 0.294 nan 8.150 nan 0.000 0.443 115 Y N -0.296 119.972 120.300 -0.053 0.000 2.314 115 Y HA 0.052 4.603 4.550 0.001 0.000 0.293 115 Y C 2.863 178.664 175.900 -0.165 0.000 1.129 115 Y CA 0.664 58.711 58.100 -0.088 0.000 1.201 115 Y CB -0.406 38.007 38.460 -0.079 0.000 0.999 115 Y HN 0.333 nan 8.280 nan 0.000 0.541 116 A N -0.064 122.679 122.820 -0.128 0.000 1.858 116 A HA -0.172 4.149 4.320 0.002 0.000 0.216 116 A C 1.339 178.521 177.584 -0.669 0.000 1.190 116 A CA 1.478 53.183 52.037 -0.553 0.000 0.617 116 A CB -1.169 17.158 19.000 -1.121 0.000 0.827 116 A HN 0.408 nan 8.150 nan 0.000 0.443 117 F N 0.546 120.329 119.950 -0.279 0.000 2.701 117 F HA 0.175 4.703 4.527 0.001 0.000 0.295 117 F C 1.963 177.687 175.800 -0.128 0.000 1.165 117 F CA 0.168 58.058 58.000 -0.183 0.000 1.399 117 F CB -0.125 38.759 39.000 -0.193 0.000 0.996 117 F HN 0.329 nan 8.300 nan 0.000 0.513 118 R N -0.856 119.614 120.500 -0.050 0.000 2.127 118 R HA -0.108 4.233 4.340 0.002 0.000 0.238 118 R C 0.982 177.257 176.300 -0.042 0.000 1.134 118 R CA 1.824 57.878 56.100 -0.077 0.000 0.975 118 R CB -0.739 29.487 30.300 -0.124 0.000 0.865 118 R HN 0.113 nan 8.270 nan 0.000 0.447 119 S N 0.251 115.938 115.700 -0.023 0.000 2.582 119 S HA 0.109 4.580 4.470 0.002 0.000 0.234 119 S C -0.150 174.454 174.600 0.005 0.000 0.961 119 S CA -0.373 57.820 58.200 -0.013 0.000 0.953 119 S CB 0.768 63.961 63.200 -0.013 0.000 0.800 119 S HN 0.361 nan 8.310 nan 0.000 0.471 120 S N 1.161 116.881 115.700 0.033 0.000 2.462 120 S HA 0.269 4.740 4.470 0.002 0.000 0.294 120 S C 0.642 175.201 174.600 -0.068 0.000 1.144 120 S CA -0.646 57.572 58.200 0.030 0.000 1.088 120 S CB 0.825 64.145 63.200 0.199 0.000 1.009 120 S HN 0.143 nan 8.310 nan 0.000 0.484 121 D N 3.858 124.191 120.400 -0.112 0.000 2.077 121 D HA -0.069 4.572 4.640 0.002 0.000 0.196 121 D C 1.652 177.803 176.300 -0.249 0.000 0.986 121 D CA 1.328 55.245 54.000 -0.138 0.000 0.829 121 D CB 0.047 40.783 40.800 -0.108 0.000 0.983 121 D HN 0.647 nan 8.370 nan 0.000 0.453 122 K N -0.545 119.597 120.400 -0.431 0.000 2.107 122 K HA -0.178 4.143 4.320 0.002 0.000 0.211 122 K C 0.344 176.482 176.600 -0.770 0.000 1.049 122 K CA 1.154 57.017 56.287 -0.706 0.000 0.927 122 K CB -0.149 31.694 32.500 -1.095 0.000 0.714 122 K HN 0.312 nan 8.250 nan 0.000 0.452 123 Y N -0.396 119.856 120.300 -0.081 0.000 2.387 123 Y HA 0.175 4.726 4.550 0.002 0.000 0.336 123 Y C 0.971 176.793 175.900 -0.130 0.000 1.067 123 Y CA -0.771 57.225 58.100 -0.174 0.000 1.114 123 Y CB 1.708 39.892 38.460 -0.461 0.000 1.208 123 Y HN 0.027 nan 8.280 nan 0.000 0.458 124 Q N 0.851 120.656 119.800 0.008 0.000 1.370 124 Q HA 0.153 4.494 4.340 0.002 0.000 0.143 124 Q C 0.725 176.726 176.000 0.001 0.000 0.648 124 Q CA 0.519 56.311 55.803 -0.018 0.000 0.641 124 Q CB -0.730 27.990 28.738 -0.030 0.000 1.126 124 Q HN 0.624 nan 8.270 nan 0.000 0.340 125 A N 1.369 124.209 122.820 0.032 0.000 2.076 125 A HA -0.004 4.317 4.320 0.002 0.000 0.220 125 A C 1.801 179.436 177.584 0.084 0.000 1.160 125 A CA 1.593 53.666 52.037 0.062 0.000 0.653 125 A CB -0.761 18.292 19.000 0.088 0.000 0.801 125 A HN 0.540 nan 8.150 nan 0.000 0.455 126 I N -0.878 119.725 120.570 0.055 0.000 2.235 126 I HA -0.177 3.994 4.170 0.002 0.000 0.241 126 I C 2.365 178.508 176.117 0.043 0.000 1.085 126 I CA 1.633 62.982 61.300 0.081 0.000 1.378 126 I CB -0.462 37.512 38.000 -0.044 0.000 1.076 126 I HN 0.271 nan 8.210 nan 0.000 0.415 127 K N 1.247 121.634 120.400 -0.022 0.000 2.103 127 K HA -0.231 4.090 4.320 0.002 0.000 0.207 127 K C 1.585 178.162 176.600 -0.039 0.000 1.048 127 K CA 1.995 58.241 56.287 -0.068 0.000 0.930 127 K CB -0.049 32.392 32.500 -0.098 0.000 0.716 127 K HN 0.290 nan 8.250 nan 0.000 0.444 128 D N -0.329 120.072 120.400 0.001 0.000 2.162 128 D HA -0.076 4.565 4.640 0.002 0.000 0.203 128 D C 1.737 178.071 176.300 0.057 0.000 0.967 128 D CA 1.190 55.202 54.000 0.021 0.000 0.840 128 D CB -0.269 40.547 40.800 0.027 0.000 0.972 128 D HN 0.222 nan 8.370 nan 0.000 0.482 129 T N 1.034 115.643 114.554 0.092 0.000 2.803 129 T HA -0.144 4.207 4.350 0.002 0.000 0.269 129 T C 1.919 176.712 174.700 0.155 0.000 1.052 129 T CA 0.821 63.007 62.100 0.144 0.000 1.136 129 T CB -0.089 68.903 68.868 0.206 0.000 0.864 129 T HN 0.136 nan 8.240 nan 0.000 0.467 130 M N 0.650 120.305 119.600 0.091 0.000 2.200 130 M HA -0.116 4.365 4.480 0.002 0.000 0.265 130 M C 2.232 178.547 176.300 0.025 0.000 1.066 130 M CA 1.273 56.583 55.300 0.018 0.000 1.127 130 M CB -0.361 32.094 32.600 -0.241 0.000 1.379 130 M HN 0.185 nan 8.290 nan 0.000 0.420 131 T N 1.454 116.015 114.554 0.011 0.000 2.607 131 T HA -0.209 4.142 4.350 0.002 0.000 0.267 131 T C 1.673 176.422 174.700 0.083 0.000 1.049 131 T CA 2.057 64.172 62.100 0.025 0.000 1.162 131 T CB -0.617 68.260 68.868 0.016 0.000 0.863 131 T HN 0.431 nan 8.240 nan 0.000 0.424 132 I N 0.618 121.248 120.570 0.101 0.000 2.286 132 I HA -0.136 4.035 4.170 0.002 0.000 0.248 132 I C 2.283 178.511 176.117 0.186 0.000 1.115 132 I CA 1.239 62.614 61.300 0.124 0.000 1.392 132 I CB -0.471 37.599 38.000 0.117 0.000 1.065 132 I HN 0.189 nan 8.210 nan 0.000 0.418 133 L N 0.255 121.630 121.223 0.252 0.000 2.109 133 L HA -0.127 4.214 4.340 0.002 0.000 0.207 133 L C 2.424 179.553 176.870 0.431 0.000 1.086 133 L CA 1.243 56.304 54.840 0.369 0.000 0.760 133 L CB -0.383 41.918 42.059 0.403 0.000 0.910 133 L HN 0.098 nan 8.230 nan 0.000 0.437 134 K N -0.265 120.367 120.400 0.387 0.000 2.296 134 K HA 0.016 4.337 4.320 0.002 0.000 0.200 134 K C 2.004 178.716 176.600 0.187 0.000 1.048 134 K CA 0.870 57.351 56.287 0.322 0.000 0.966 134 K CB 0.062 32.672 32.500 0.183 0.000 0.754 134 K HN 0.260 nan 8.250 nan 0.000 0.466 135 A N 0.995 123.907 122.820 0.153 0.000 2.030 135 A HA -0.039 4.282 4.320 0.002 0.000 0.215 135 A C 1.780 179.420 177.584 0.092 0.000 1.164 135 A CA 0.688 52.785 52.037 0.101 0.000 0.697 135 A CB -0.011 19.038 19.000 0.081 0.000 0.827 135 A HN 0.076 nan 8.150 nan 0.000 0.457 136 K N -0.730 119.746 120.400 0.126 0.000 2.487 136 K HA 0.141 4.462 4.320 0.002 0.000 0.192 136 K C 1.043 177.643 176.600 0.000 0.000 1.027 136 K CA 0.806 57.145 56.287 0.086 0.000 1.054 136 K CB -0.197 32.398 32.500 0.158 0.000 0.824 136 K HN 0.599 nan 8.250 nan 0.000 0.510 137 G N 0.360 109.174 108.800 0.023 0.000 2.238 137 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 137 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 137 G C -0.253 174.607 174.900 -0.067 0.000 0.996 137 G CA -0.308 44.764 45.100 -0.046 0.000 0.632 137 G HN 0.432 nan 8.290 nan 0.000 0.503 138 H N 1.561 120.651 119.070 0.035 0.000 2.848 138 H HA 0.371 4.928 4.556 0.002 0.000 0.341 138 H C 0.111 175.437 175.328 -0.004 0.000 1.060 138 H CA 1.189 57.215 56.048 -0.036 0.000 1.444 138 H CB 0.781 30.479 29.762 -0.106 0.000 1.446 138 H HN 0.141 nan 8.280 nan 0.000 0.583 139 T N 5.094 119.681 114.554 0.055 0.000 2.799 139 T HA 0.263 4.614 4.350 0.002 0.000 0.286 139 T C 0.097 174.780 174.700 -0.028 0.000 0.973 139 T CA -0.425 61.721 62.100 0.076 0.000 1.035 139 T CB 0.249 69.142 68.868 0.042 0.000 0.932 139 T HN 0.202 nan 8.240 nan 0.000 0.469 140 F N 3.067 123.054 119.950 0.061 0.000 2.397 140 F HA 0.462 4.990 4.527 0.002 0.000 0.331 140 F C -1.524 174.290 175.800 0.023 0.000 1.090 140 F CA -2.150 55.875 58.000 0.043 0.000 1.065 140 F CB 0.436 39.467 39.000 0.051 0.000 1.184 140 F HN 0.399 nan 8.300 nan 0.000 0.499 141 P HA 0.017 nan 4.420 nan 0.000 0.272 141 P C -0.727 176.623 177.300 0.083 0.000 1.248 141 P CA -0.359 62.790 63.100 0.081 0.000 0.799 141 P CB 0.440 32.169 31.700 0.048 0.000 0.997 142 E N 0.510 120.732 120.200 0.037 0.000 2.344 142 E HA 0.089 4.441 4.350 0.002 0.000 0.270 142 E C -0.159 176.434 176.600 -0.013 0.000 1.021 142 E CA -0.348 56.060 56.400 0.013 0.000 0.887 142 E CB 0.386 30.087 29.700 0.001 0.000 0.997 142 E HN 0.297 nan 8.360 nan 0.000 0.429 143 L N 3.685 124.878 121.223 -0.051 0.000 2.426 143 L HA 0.027 4.368 4.340 0.002 0.000 0.271 143 L C 1.247 178.056 176.870 -0.103 0.000 1.169 143 L CA 0.658 55.426 54.840 -0.121 0.000 0.836 143 L CB 0.854 42.767 42.059 -0.244 0.000 1.112 143 L HN 0.512 nan 8.230 nan 0.000 0.465 144 R N 1.503 121.942 120.500 -0.102 0.000 2.310 144 R HA 0.207 4.549 4.340 0.002 0.000 0.199 144 R C 0.103 176.358 176.300 -0.074 0.000 0.891 144 R CA 0.304 56.364 56.100 -0.066 0.000 1.060 144 R CB 0.677 30.957 30.300 -0.032 0.000 1.188 144 R HN 0.650 nan 8.270 nan 0.000 0.607 150 F N -0.634 119.267 119.950 -0.082 0.000 2.561 150 F HA 0.921 5.449 4.527 0.002 0.000 0.321 150 F C -0.324 175.492 175.800 0.027 0.000 1.065 150 F CA -1.336 56.665 58.000 0.002 0.000 0.934 150 F CB 0.253 39.284 39.000 0.051 0.000 1.215 150 F HN 0.678 nan 8.300 nan 0.000 0.471 151 T N -0.251 114.447 114.554 0.240 0.000 2.829 151 T HA 0.793 5.144 4.350 0.002 0.000 0.282 151 T C 0.147 174.860 174.700 0.022 0.000 0.990 151 T CA -0.399 61.770 62.100 0.116 0.000 1.028 151 T CB 1.158 70.081 68.868 0.093 0.000 0.951 151 T HN 1.109 nan 8.240 nan 0.000 0.460 152 A N 2.682 125.495 122.820 -0.012 0.000 2.521 152 A HA 0.220 4.541 4.320 0.002 0.000 0.237 152 A C 0.466 178.058 177.584 0.013 0.000 1.087 152 A CA -0.332 51.683 52.037 -0.037 0.000 0.777 152 A CB -0.335 18.655 19.000 -0.017 0.000 1.035 152 A HN 0.890 nan 8.150 nan 0.000 0.510 153 D N 1.427 121.846 120.400 0.032 0.000 2.367 153 D HA 0.328 4.969 4.640 0.002 0.000 0.255 153 D C -0.441 175.900 176.300 0.068 0.000 1.300 153 D CA 1.167 55.229 54.000 0.103 0.000 0.959 153 D CB -0.042 40.812 40.800 0.090 0.000 1.064 153 D HN 0.387 nan 8.370 nan 0.000 0.509 154 T N 0.557 115.092 114.554 -0.032 0.000 3.097 154 T HA 0.458 4.810 4.350 0.002 0.000 0.332 154 T C -0.321 174.012 174.700 -0.612 0.000 1.269 154 T CA -0.776 61.188 62.100 -0.226 0.000 1.076 154 T CB 1.726 70.525 68.868 -0.116 0.000 1.209 154 T HN 0.267 nan 8.240 nan 0.000 0.474 155 A N 5.090 127.413 122.820 -0.828 0.000 2.548 155 A HA 0.490 4.811 4.320 0.002 0.000 0.247 155 A C -1.520 175.905 177.584 -0.264 0.000 1.067 155 A CA -0.651 50.877 52.037 -0.848 0.000 0.757 155 A CB -0.518 18.279 19.000 -0.338 0.000 0.996 155 A HN 0.583 nan 8.150 nan 0.000 0.504 156 P HA 0.015 nan 4.420 nan 0.000 0.269 156 P C -0.484 176.947 177.300 0.219 0.000 1.217 156 P CA -0.367 62.756 63.100 0.039 0.000 0.783 156 P CB 0.488 32.222 31.700 0.056 0.000 0.898 157 N N 0.333 119.146 118.700 0.188 0.000 2.371 157 N HA 0.052 4.794 4.740 0.002 0.000 0.243 157 N C -0.373 175.451 175.510 0.525 0.000 1.287 157 N CA 0.299 53.518 53.050 0.280 0.000 0.911 157 N CB 0.015 38.575 38.487 0.121 0.000 1.142 157 N HN 0.461 nan 8.380 nan 0.000 0.451 158 W N 0.599 121.873 121.300 -0.042 0.000 2.291 158 W HA 0.570 5.231 4.660 0.002 0.000 0.312 158 W C 0.348 176.921 176.519 0.090 0.000 1.061 158 W CA -1.179 56.171 57.345 0.009 0.000 1.296 158 W CB -0.422 28.866 29.460 -0.287 0.000 1.223 158 W HN 0.448 nan 8.180 nan 0.000 0.421 159 A N 2.325 125.296 122.820 0.251 0.000 2.280 159 A HA 0.488 4.809 4.320 0.002 0.000 0.268 159 A C -0.303 177.390 177.584 0.181 0.000 1.111 159 A CA 0.173 52.294 52.037 0.141 0.000 0.814 159 A CB 0.471 19.471 19.000 -0.000 0.000 1.093 159 A HN 0.557 nan 8.150 nan 0.000 0.498 160 D N -2.861 117.589 120.400 0.084 0.000 2.687 160 D HA 0.713 5.354 4.640 0.002 0.000 0.264 160 D C -0.208 176.100 176.300 0.013 0.000 1.091 160 D CA 0.557 54.586 54.000 0.048 0.000 1.123 160 D CB 1.928 42.766 40.800 0.064 0.000 1.407 160 D HN 1.137 nan 8.370 nan 0.000 0.591 161 G N -2.406 106.415 108.800 0.035 0.000 2.328 161 G HA2 0.480 4.441 3.960 0.002 0.000 0.299 161 G HA3 0.480 4.441 3.960 0.002 0.000 0.299 161 G C -0.519 174.476 174.900 0.159 0.000 1.435 161 G CA 0.146 45.286 45.100 0.067 0.000 0.865 161 G HN 0.522 nan 8.290 nan 0.000 0.601 162 R N -1.477 119.086 120.500 0.105 0.000 2.397 162 R HA 0.730 5.071 4.340 0.002 0.000 0.241 162 R C 1.075 177.347 176.300 -0.047 0.000 0.914 162 R CA 1.696 57.872 56.100 0.126 0.000 1.071 162 R CB -0.235 30.081 30.300 0.027 0.000 1.116 162 R HN 2.200 nan 8.270 nan 0.000 0.524 163 V N -4.234 115.550 119.914 -0.217 0.000 2.962 163 V HA 0.611 4.732 4.120 0.002 0.000 0.313 163 V C 0.334 176.022 176.094 -0.677 0.000 1.099 163 V CA -1.873 60.085 62.300 -0.571 0.000 0.971 163 V CB 1.077 32.716 31.823 -0.306 0.000 1.028 163 V HN 0.301 nan 8.190 nan 0.000 0.430 164 C N 3.315 122.089 119.300 -0.876 0.000 2.633 164 C HA 0.277 4.738 4.460 0.002 0.000 0.415 164 C C 1.871 176.728 174.990 -0.222 0.000 1.393 164 C CA 0.763 59.542 59.018 -0.399 0.000 1.700 164 C CB -1.362 26.256 27.740 -0.202 0.000 2.541 164 C HN 1.197 nan 8.230 nan 0.000 0.603 165 H N 3.157 121.970 119.070 -0.428 0.000 2.390 165 H HA -0.130 4.427 4.556 0.002 0.000 0.298 165 H C 2.344 177.576 175.328 -0.160 0.000 1.106 165 H CA 2.754 58.553 56.048 -0.415 0.000 1.297 165 H CB 0.021 29.287 29.762 -0.826 0.000 1.375 165 H HN 0.835 nan 8.280 nan 0.000 0.509 166 R N -0.611 119.898 120.500 0.014 0.000 2.052 166 R HA -0.038 4.303 4.340 0.002 0.000 0.224 166 R C 2.439 178.728 176.300 -0.018 0.000 1.149 166 R CA 1.437 57.583 56.100 0.077 0.000 0.962 166 R CB -0.512 29.977 30.300 0.315 0.000 0.856 166 R HN 0.558 nan 8.270 nan 0.000 0.433 167 C N 0.049 119.348 119.300 -0.001 0.000 2.673 167 C HA 0.427 4.888 4.460 0.002 0.000 0.264 167 C C 0.468 175.404 174.990 -0.090 0.000 1.304 167 C CA -0.499 58.495 59.018 -0.040 0.000 1.727 167 C CB 0.108 27.838 27.740 -0.016 0.000 1.932 167 C HN 0.580 nan 8.230 nan 0.000 0.563 168 R N -0.824 119.594 120.500 -0.138 0.000 3.963 168 R HA -0.140 4.201 4.340 0.002 0.000 0.394 168 R C 0.033 176.207 176.300 -0.209 0.000 1.131 168 R CA 0.927 56.920 56.100 -0.179 0.000 1.059 168 R CB -2.919 27.300 30.300 -0.136 0.000 1.614 168 R HN 0.673 nan 8.270 nan 0.000 0.546 169 V N 2.012 121.798 119.914 -0.214 0.000 2.872 169 V HA 0.013 4.134 4.120 0.002 0.000 0.307 169 V C 0.925 176.805 176.094 -0.358 0.000 1.072 169 V CA 0.179 62.351 62.300 -0.213 0.000 1.148 169 V CB 0.701 32.436 31.823 -0.147 0.000 0.954 169 V HN 0.221 nan 8.190 nan 0.000 0.490 170 E N 5.504 125.550 120.200 -0.256 0.000 2.259 170 E HA 0.242 4.593 4.350 0.002 0.000 0.281 170 E C -0.745 175.714 176.600 -0.236 0.000 1.037 170 E CA -0.050 56.188 56.400 -0.271 0.000 0.854 170 E CB 0.821 30.437 29.700 -0.139 0.000 1.051 170 E HN 0.599 nan 8.360 nan 0.000 0.409 171 F N 1.723 121.619 119.950 -0.090 0.000 2.506 171 F HA 0.045 4.574 4.527 0.002 0.000 0.351 171 F C 1.490 177.195 175.800 -0.159 0.000 1.136 171 F CA 0.061 57.994 58.000 -0.112 0.000 1.298 171 F CB 0.706 39.621 39.000 -0.141 0.000 1.145 171 F HN 0.408 nan 8.300 nan 0.000 0.593 172 T N -1.435 113.152 114.554 0.055 0.000 2.762 172 T HA 0.382 4.733 4.350 0.002 0.000 0.272 172 T C 0.467 175.066 174.700 -0.169 0.000 0.982 172 T CA -0.628 61.421 62.100 -0.084 0.000 1.013 172 T CB 0.688 69.573 68.868 0.030 0.000 1.309 172 T HN 0.359 nan 8.240 nan 0.000 0.572 173 F N 0.207 120.187 119.950 0.049 0.000 2.407 173 F HA 0.096 4.624 4.527 0.002 0.000 0.299 173 F C 2.755 178.572 175.800 0.028 0.000 1.097 173 F CA 0.766 58.782 58.000 0.027 0.000 1.422 173 F CB -0.248 38.763 39.000 0.019 0.000 1.067 173 F HN 0.552 nan 8.300 nan 0.000 0.539 174 T N -1.709 112.960 114.554 0.192 0.000 3.039 174 T HA -0.032 4.319 4.350 0.002 0.000 0.250 174 T C 0.930 175.698 174.700 0.114 0.000 1.052 174 T CA 0.444 62.625 62.100 0.136 0.000 1.125 174 T CB -0.150 68.789 68.868 0.118 0.000 0.908 174 T HN -0.090 nan 8.240 nan 0.000 0.473 175 N N 2.930 121.700 118.700 0.116 0.000 3.234 175 N HA 0.134 4.875 4.740 0.002 0.000 0.272 175 N C -0.076 175.554 175.510 0.199 0.000 1.254 175 N CA -0.457 52.687 53.050 0.157 0.000 1.087 175 N CB 0.060 38.630 38.487 0.138 0.000 1.356 175 N HN 0.476 nan 8.380 nan 0.000 0.511 176 R N 0.239 120.782 120.500 0.073 0.000 2.546 176 R HA 0.356 4.697 4.340 0.002 0.000 0.266 176 R C 0.157 176.153 176.300 -0.506 0.000 1.086 176 R CA -0.733 55.255 56.100 -0.187 0.000 1.160 176 R CB 0.834 31.006 30.300 -0.212 0.000 1.138 176 R HN 0.171 nan 8.270 nan 0.000 0.567 177 K N 0.454 120.233 120.400 -1.035 0.000 2.168 177 K HA 0.237 4.558 4.320 0.002 0.000 0.258 177 K C -0.694 175.382 176.600 -0.873 0.000 1.010 177 K CA -0.462 55.101 56.287 -1.207 0.000 0.929 177 K CB 0.758 32.417 32.500 -1.402 0.000 0.998 177 K HN 0.617 nan 8.250 nan 0.000 0.479 178 H N 0.700 119.628 119.070 -0.238 0.000 2.974 178 H HA 0.214 4.771 4.556 0.002 0.000 0.366 178 H C -1.029 174.245 175.328 -0.089 0.000 1.155 178 H CA -0.821 55.193 56.048 -0.058 0.000 1.186 178 H CB 1.498 31.276 29.762 0.026 0.000 1.799 178 H HN 0.696 nan 8.280 nan 0.000 0.541 179 H N 0.079 119.186 119.070 0.062 0.000 2.467 179 H HA 0.182 4.739 4.556 0.002 0.000 0.331 179 H C 0.079 175.280 175.328 -0.211 0.000 1.120 179 H CA -0.121 55.839 56.048 -0.146 0.000 1.270 179 H CB 1.208 30.628 29.762 -0.570 0.000 1.466 179 H HN 0.496 nan 8.280 nan 0.000 0.504 180 C N 3.607 122.881 119.300 -0.043 0.000 2.576 180 C HA 0.201 4.662 4.460 0.002 0.000 0.401 180 C C 1.478 176.285 174.990 -0.305 0.000 1.314 180 C CA -0.538 58.393 59.018 -0.146 0.000 1.855 180 C CB -0.488 27.185 27.740 -0.111 0.000 2.537 180 C HN 0.885 nan 8.230 nan 0.000 0.578 181 R N 3.001 123.396 120.500 -0.175 0.000 2.276 181 R HA 0.015 4.356 4.340 0.002 0.000 0.203 181 R C 2.175 178.546 176.300 0.119 0.000 1.017 181 R CA 0.954 57.028 56.100 -0.042 0.000 1.010 181 R CB -0.496 29.903 30.300 0.166 0.000 0.900 181 R HN 0.859 nan 8.270 nan 0.000 0.469 182 N N -0.592 118.155 118.700 0.079 0.000 2.305 182 N HA -0.093 4.648 4.740 0.002 0.000 0.179 182 N C 0.968 176.575 175.510 0.160 0.000 1.019 182 N CA 1.458 54.620 53.050 0.186 0.000 0.869 182 N CB 0.259 38.779 38.487 0.054 0.000 1.000 182 N HN 0.379 nan 8.380 nan 0.000 0.431 183 C N -2.085 117.247 119.300 0.053 0.000 3.228 183 C HA 0.600 5.061 4.460 0.002 0.000 0.290 183 C C 1.557 176.530 174.990 -0.029 0.000 1.301 183 C CA 0.284 59.333 59.018 0.052 0.000 1.703 183 C CB -0.170 27.623 27.740 0.088 0.000 2.141 183 C HN 0.463 nan 8.230 nan 0.000 0.656 184 G N 0.494 109.186 108.800 -0.181 0.000 2.184 184 G HA2 -0.212 3.749 3.960 0.002 0.000 0.264 184 G HA3 -0.212 3.749 3.960 0.002 0.000 0.264 184 G C 0.106 174.905 174.900 -0.169 0.000 0.975 184 G CA 0.589 45.451 45.100 -0.398 0.000 0.642 184 G HN 0.642 nan 8.290 nan 0.000 0.536 185 Q N -0.038 119.716 119.800 -0.076 0.000 2.396 185 Q HA 0.525 4.866 4.340 0.002 0.000 0.221 185 Q C 0.860 176.710 176.000 -0.250 0.000 1.025 185 Q CA 0.287 55.935 55.803 -0.258 0.000 0.946 185 Q CB 1.551 29.892 28.738 -0.662 0.000 1.224 185 Q HN 0.910 nan 8.270 nan 0.000 0.539 186 V N -1.058 118.568 119.914 -0.481 0.000 2.532 186 V HA 0.737 4.859 4.120 0.002 0.000 0.295 186 V C -0.571 175.308 176.094 -0.359 0.000 1.041 186 V CA -0.603 61.474 62.300 -0.371 0.000 0.926 186 V CB 0.834 32.436 31.823 -0.367 0.000 0.992 186 V HN 0.537 nan 8.190 nan 0.000 0.457 187 F N 1.588 121.637 119.950 0.165 0.000 2.662 187 F HA 0.718 5.246 4.527 0.002 0.000 0.312 187 F C 0.594 176.649 175.800 0.425 0.000 1.113 187 F CA -0.755 57.411 58.000 0.277 0.000 0.951 187 F CB 1.112 40.189 39.000 0.128 0.000 1.344 187 F HN 0.973 nan 8.300 nan 0.000 0.462 188 C N -0.298 119.354 119.300 0.587 0.000 2.563 188 C HA 0.626 5.087 4.460 0.002 0.000 0.358 188 C C 1.727 176.920 174.990 0.339 0.000 1.336 188 C CA 0.161 59.489 59.018 0.516 0.000 2.454 188 C CB 0.385 28.289 27.740 0.273 0.000 2.448 188 C HN 1.085 nan 8.230 nan 0.000 0.670 189 G N -0.090 108.856 108.800 0.244 0.000 2.422 189 G HA2 -0.139 3.822 3.960 0.002 0.000 0.218 189 G HA3 -0.139 3.822 3.960 0.002 0.000 0.218 189 G C 1.449 176.318 174.900 -0.052 0.000 1.146 189 G CA 0.820 45.875 45.100 -0.075 0.000 0.769 189 G HN 0.908 nan 8.290 nan 0.000 0.547 190 Q N -0.769 119.038 119.800 0.012 0.000 2.291 190 Q HA -0.011 4.330 4.340 0.002 0.000 0.205 190 Q C 2.165 178.149 176.000 -0.026 0.000 0.970 190 Q CA 0.796 56.589 55.803 -0.017 0.000 0.876 190 Q CB -0.086 28.651 28.738 -0.001 0.000 0.935 190 Q HN 0.489 nan 8.270 nan 0.000 0.455 191 C N 0.480 119.792 119.300 0.020 0.000 2.697 191 C HA 0.079 4.540 4.460 0.002 0.000 0.267 191 C C 1.355 176.258 174.990 -0.144 0.000 1.278 191 C CA 0.458 59.471 59.018 -0.009 0.000 1.708 191 C CB -0.757 27.064 27.740 0.135 0.000 1.860 191 C HN 0.466 nan 8.230 nan 0.000 0.589 192 T N -3.414 111.055 114.554 -0.141 0.000 3.633 192 T HA 0.432 4.783 4.350 0.002 0.000 0.278 192 T C 0.570 175.156 174.700 -0.190 0.000 0.991 192 T CA 0.429 62.401 62.100 -0.212 0.000 1.036 192 T CB 0.218 68.980 68.868 -0.176 0.000 1.148 192 T HN 0.177 nan 8.240 nan 0.000 0.501 193 A N 1.215 123.924 122.820 -0.184 0.000 2.251 193 A HA 0.360 4.681 4.320 0.002 0.000 0.209 193 A C 0.872 178.344 177.584 -0.186 0.000 1.187 193 A CA 0.084 52.019 52.037 -0.170 0.000 0.823 193 A CB 0.040 18.956 19.000 -0.140 0.000 0.846 193 A HN 0.518 nan 8.150 nan 0.000 0.486 194 K N 0.133 120.387 120.400 -0.242 0.000 2.185 194 K HA 0.532 4.853 4.320 0.002 0.000 0.240 194 K C -0.362 176.157 176.600 -0.135 0.000 0.983 194 K CA -0.629 55.489 56.287 -0.283 0.000 0.873 194 K CB 1.122 33.222 32.500 -0.667 0.000 1.118 194 K HN 0.545 nan 8.250 nan 0.000 0.441 195 Q N -0.721 119.056 119.800 -0.039 0.000 2.511 195 Q HA 0.737 5.078 4.340 0.002 0.000 0.289 195 Q C -1.137 174.942 176.000 0.132 0.000 1.021 195 Q CA -1.110 54.718 55.803 0.043 0.000 0.785 195 Q CB 1.993 30.739 28.738 0.014 0.000 1.472 195 Q HN 0.878 nan 8.270 nan 0.000 0.411 196 C N -2.548 116.811 119.300 0.099 0.000 3.253 196 C HA 0.716 5.177 4.460 0.002 0.000 0.342 196 C C -3.008 171.998 174.990 0.027 0.000 1.306 196 C CA -1.365 57.699 59.018 0.077 0.000 1.207 196 C CB 1.252 29.039 27.740 0.078 0.000 1.479 196 C HN 0.841 nan 8.230 nan 0.000 0.469 197 P HA 0.503 nan 4.420 nan 0.000 0.276 197 P C -1.002 176.257 177.300 -0.070 0.000 1.252 197 P CA -0.190 62.902 63.100 -0.012 0.000 0.802 197 P CB 0.818 32.518 31.700 -0.001 0.000 1.035 198 L N 2.270 123.441 121.223 -0.088 0.000 2.594 198 L HA 0.253 4.594 4.340 0.002 0.000 0.245 198 L C -1.400 175.327 176.870 -0.239 0.000 1.460 198 L CA -1.524 53.181 54.840 -0.225 0.000 0.865 198 L CB 1.579 43.524 42.059 -0.190 0.000 1.131 198 L HN 0.209 nan 8.230 nan 0.000 0.506 199 P HA -0.186 nan 4.420 nan 0.000 0.219 199 P C 1.048 178.072 177.300 -0.459 0.000 1.146 199 P CA 1.266 64.236 63.100 -0.217 0.000 0.808 199 P CB 0.376 32.045 31.700 -0.052 0.000 0.779 200 K N -1.510 118.388 120.400 -0.838 0.000 2.365 200 K HA -0.079 4.243 4.320 0.002 0.000 0.199 200 K C 1.210 177.666 176.600 -0.240 0.000 1.045 200 K CA 0.882 56.624 56.287 -0.907 0.000 0.962 200 K CB -0.256 31.619 32.500 -1.042 0.000 0.759 200 K HN 0.190 nan 8.250 nan 0.000 0.469 201 Y N -0.313 119.862 120.300 -0.209 0.000 2.524 201 Y HA 0.244 4.795 4.550 0.002 0.000 0.266 201 Y C 1.300 177.177 175.900 -0.038 0.000 1.180 201 Y CA -0.465 57.583 58.100 -0.088 0.000 1.244 201 Y CB 0.224 38.659 38.460 -0.041 0.000 1.125 201 Y HN 0.164 nan 8.280 nan 0.000 0.524 202 G N 0.903 109.764 108.800 0.102 0.000 2.136 202 G HA2 -0.275 3.686 3.960 0.002 0.000 0.242 202 G HA3 -0.275 3.686 3.960 0.002 0.000 0.242 202 G C -0.002 174.947 174.900 0.082 0.000 0.989 202 G CA 0.078 45.235 45.100 0.095 0.000 0.682 202 G HN 0.325 nan 8.290 nan 0.000 0.522 203 I N 0.733 121.348 120.570 0.074 0.000 2.337 203 I HA 0.301 4.472 4.170 0.002 0.000 0.285 203 I C 1.022 177.163 176.117 0.040 0.000 1.041 203 I CA -0.848 60.492 61.300 0.068 0.000 1.199 203 I CB 1.193 39.252 38.000 0.099 0.000 1.370 203 I HN -0.063 nan 8.210 nan 0.000 0.470 204 E N 4.872 125.100 120.200 0.046 0.000 2.170 204 E HA -0.041 4.311 4.350 0.002 0.000 0.191 204 E C 0.660 177.281 176.600 0.036 0.000 0.981 204 E CA 0.458 56.884 56.400 0.043 0.000 0.830 204 E CB 0.204 29.933 29.700 0.049 0.000 0.775 204 E HN 0.629 nan 8.360 nan 0.000 0.470 205 K N 1.606 122.029 120.400 0.038 0.000 2.219 205 K HA 0.160 4.481 4.320 0.002 0.000 0.258 205 K C -0.119 176.503 176.600 0.038 0.000 1.008 205 K CA -0.159 56.149 56.287 0.036 0.000 0.928 205 K CB 0.843 33.366 32.500 0.038 0.000 0.983 205 K HN -0.249 nan 8.250 nan 0.000 0.484 206 E N 1.369 121.591 120.200 0.036 0.000 2.290 206 E HA 0.088 4.439 4.350 0.002 0.000 0.277 206 E C -0.164 176.463 176.600 0.044 0.000 1.035 206 E CA -0.568 55.855 56.400 0.039 0.000 0.873 206 E CB 1.187 30.910 29.700 0.038 0.000 1.029 206 E HN 0.487 nan 8.360 nan 0.000 0.419 207 V N 0.708 120.652 119.914 0.051 0.000 3.113 207 V HA 0.492 4.613 4.120 0.002 0.000 0.316 207 V C 0.057 176.178 176.094 0.044 0.000 1.125 207 V CA -1.339 60.998 62.300 0.062 0.000 1.026 207 V CB 1.743 33.623 31.823 0.095 0.000 1.080 207 V HN 0.648 nan 8.190 nan 0.000 0.444 208 R N 1.180 121.702 120.500 0.037 0.000 2.522 208 R HA 0.515 4.856 4.340 0.002 0.000 0.284 208 R C -0.600 175.681 176.300 -0.032 0.000 1.032 208 R CA 0.270 56.366 56.100 -0.008 0.000 1.049 208 R CB 0.649 30.948 30.300 -0.002 0.000 0.956 208 R HN 1.070 nan 8.270 nan 0.000 0.422 209 V N 2.262 122.135 119.914 -0.069 0.000 3.040 209 V HA 0.497 4.618 4.120 0.002 0.000 0.312 209 V C 0.272 176.221 176.094 -0.242 0.000 1.115 209 V CA -1.344 60.893 62.300 -0.106 0.000 0.998 209 V CB 1.075 32.896 31.823 -0.003 0.000 1.042 209 V HN 1.043 nan 8.190 nan 0.000 0.433 210 C N 0.731 119.777 119.300 -0.424 0.000 2.480 210 C HA 0.516 4.977 4.460 0.002 0.000 0.358 210 C C 1.534 176.358 174.990 -0.277 0.000 1.309 210 C CA 0.107 58.724 59.018 -0.670 0.000 2.465 210 C CB 0.460 27.289 27.740 -1.518 0.000 2.379 210 C HN 0.929 nan 8.230 nan 0.000 0.642 211 D N 1.242 121.506 120.400 -0.227 0.000 2.104 211 D HA 0.001 4.642 4.640 0.002 0.000 0.194 211 D C 2.308 178.623 176.300 0.025 0.000 0.994 211 D CA 2.226 56.185 54.000 -0.069 0.000 0.830 211 D CB -0.848 39.914 40.800 -0.063 0.000 0.959 211 D HN 0.933 nan 8.370 nan 0.000 0.452 212 G N 0.270 109.076 108.800 0.011 0.000 2.446 212 G HA2 -0.292 3.670 3.960 0.002 0.000 0.217 212 G HA3 -0.292 3.670 3.960 0.002 0.000 0.217 212 G C 1.968 176.896 174.900 0.047 0.000 1.168 212 G CA 1.107 46.239 45.100 0.053 0.000 0.771 212 G HN 0.330 nan 8.290 nan 0.000 0.551 213 C N -0.473 118.840 119.300 0.022 0.000 2.446 213 C HA 0.074 4.535 4.460 0.002 0.000 0.277 213 C C 2.427 177.432 174.990 0.025 0.000 1.275 213 C CA 0.593 59.618 59.018 0.011 0.000 1.727 213 C CB -1.188 26.543 27.740 -0.014 0.000 2.010 213 C HN 0.472 nan 8.230 nan 0.000 0.486 214 F N 2.161 122.058 119.950 -0.090 0.000 2.202 214 F HA -0.109 4.419 4.527 0.002 0.000 0.301 214 F C 2.251 178.018 175.800 -0.054 0.000 1.082 214 F CA 1.492 59.446 58.000 -0.076 0.000 1.313 214 F CB -0.238 38.712 39.000 -0.083 0.000 1.024 214 F HN 0.168 nan 8.300 nan 0.000 0.495 215 A N 0.117 122.997 122.820 0.101 0.000 1.897 215 A HA 0.071 4.392 4.320 0.002 0.000 0.215 215 A C 2.373 179.916 177.584 -0.069 0.000 1.181 215 A CA 1.290 53.340 52.037 0.020 0.000 0.620 215 A CB -1.443 17.601 19.000 0.073 0.000 0.821 215 A HN 0.435 nan 8.150 nan 0.000 0.443 216 A N -0.339 122.453 122.820 -0.046 0.000 1.930 216 A HA 0.015 4.336 4.320 0.002 0.000 0.217 216 A C 2.134 179.660 177.584 -0.096 0.000 1.175 216 A CA 1.375 53.380 52.037 -0.052 0.000 0.627 216 A CB -0.536 18.451 19.000 -0.022 0.000 0.815 216 A HN 0.451 nan 8.150 nan 0.000 0.443 217 L N -1.317 119.819 121.223 -0.145 0.000 2.156 217 L HA -0.176 4.165 4.340 0.002 0.000 0.208 217 L C 2.782 179.518 176.870 -0.223 0.000 1.095 217 L CA 1.452 56.180 54.840 -0.186 0.000 0.770 217 L CB -0.288 41.638 42.059 -0.221 0.000 0.914 217 L HN 0.448 nan 8.230 nan 0.000 0.439 218 Q N -0.006 119.615 119.800 -0.299 0.000 2.167 218 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 218 Q C 2.052 177.961 176.000 -0.152 0.000 0.970 218 Q CA 1.418 57.046 55.803 -0.291 0.000 0.855 218 Q CB 0.179 28.694 28.738 -0.371 0.000 0.911 218 Q HN 0.306 nan 8.270 nan 0.000 0.438 219 R N -0.618 119.814 120.500 -0.113 0.000 2.062 219 R HA 0.195 4.536 4.340 0.002 0.000 0.213 219 R C 1.209 177.476 176.300 -0.055 0.000 1.214 219 R CA 0.726 56.786 56.100 -0.066 0.000 0.951 219 R CB -1.167 29.105 30.300 -0.048 0.000 0.804 219 R HN 0.303 nan 8.270 nan 0.000 0.473 220 G N 0.000 108.771 108.800 -0.049 0.000 5.446 220 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 220 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 220 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925