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 3e0j_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADQLYLENID EFVTDQNKIV TYKWLSYTLG VHVNQAKQML YDYVERKRKE DATA SEQUENCE NSGAQLHVTY LVSGSLIQNG HSCHKVAVVR EDKLEAVKSK LAVTASIHVY DATA SEQUENCE SIQKAMLKDS GPLFNTDYDI LKSNLQNCSK FSAIQCAAAV PRA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.034 0.000 1.274 2 A CA 0.000 52.061 52.037 0.041 0.000 0.836 2 A CB 0.000 19.029 19.000 0.049 0.000 0.831 3 D N -0.127 120.294 120.400 0.034 0.000 2.126 3 D HA -0.290 4.350 4.640 0.000 0.000 0.190 3 D C 1.345 177.368 176.300 -0.462 0.000 1.001 3 D CA 2.315 56.255 54.000 -0.101 0.000 0.841 3 D CB -0.516 40.289 40.800 0.008 0.000 0.949 3 D HN 0.327 nan 8.370 nan 0.000 0.446 4 Q N -0.264 119.387 119.800 -0.248 0.000 2.389 4 Q HA -0.091 4.249 4.340 0.000 0.000 0.213 4 Q C 1.931 177.793 176.000 -0.230 0.000 0.989 4 Q CA 0.519 56.181 55.803 -0.235 0.000 0.891 4 Q CB -0.467 28.198 28.738 -0.121 0.000 0.923 4 Q HN 0.421 nan 8.270 nan 0.000 0.455 5 L N -0.592 120.517 121.223 -0.190 0.000 1.993 5 L HA -0.116 4.224 4.340 0.000 0.000 0.206 5 L C 1.977 178.802 176.870 -0.075 0.000 1.074 5 L CA 1.974 56.757 54.840 -0.095 0.000 0.746 5 L CB -1.332 40.719 42.059 -0.013 0.000 0.896 5 L HN 0.474 nan 8.230 nan 0.000 0.435 6 Y N -1.323 118.987 120.300 0.017 0.000 2.315 6 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 6 Y C 2.032 177.956 175.900 0.040 0.000 1.154 6 Y CA 1.267 59.382 58.100 0.025 0.000 1.229 6 Y CB -1.447 37.040 38.460 0.044 0.000 0.980 6 Y HN 0.174 nan 8.280 nan 0.000 0.540 7 L N 0.544 121.595 121.223 -0.287 0.000 1.994 7 L HA -0.169 4.171 4.340 0.000 0.000 0.208 7 L C 2.616 179.518 176.870 0.053 0.000 1.071 7 L CA 1.937 56.751 54.840 -0.043 0.000 0.745 7 L CB -0.576 41.361 42.059 -0.203 0.000 0.892 7 L HN 0.269 nan 8.230 nan 0.000 0.431 8 E N -0.020 120.154 120.200 -0.044 0.000 2.038 8 E HA -0.230 4.120 4.350 0.000 0.000 0.195 8 E C 1.946 178.475 176.600 -0.120 0.000 1.000 8 E CA 1.212 57.583 56.400 -0.049 0.000 0.803 8 E CB -0.310 29.346 29.700 -0.072 0.000 0.750 8 E HN 0.457 nan 8.360 nan 0.000 0.448 9 N N 1.085 119.685 118.700 -0.166 0.000 2.049 9 N HA -0.227 4.513 4.740 0.000 0.000 0.198 9 N C 2.023 177.158 175.510 -0.623 0.000 1.030 9 N CA 1.471 54.283 53.050 -0.396 0.000 0.870 9 N CB -0.403 37.971 38.487 -0.189 0.000 1.045 9 N HN 0.210 nan 8.380 nan 0.000 0.434 10 I N 0.793 121.253 120.570 -0.183 0.000 2.226 10 I HA -0.236 3.934 4.170 0.000 0.000 0.245 10 I C 2.091 178.103 176.117 -0.175 0.000 1.100 10 I CA 1.003 62.250 61.300 -0.088 0.000 1.374 10 I CB -0.330 37.519 38.000 -0.253 0.000 1.057 10 I HN 0.031 nan 8.210 nan 0.000 0.413 11 D N 1.190 121.563 120.400 -0.046 0.000 2.087 11 D HA -0.213 4.427 4.640 0.000 0.000 0.192 11 D C 2.061 178.361 176.300 0.001 0.000 0.993 11 D CA 1.499 55.563 54.000 0.106 0.000 0.828 11 D CB -0.111 40.794 40.800 0.175 0.000 0.968 11 D HN 0.282 nan 8.370 nan 0.000 0.448 12 E N -0.954 119.184 120.200 -0.103 0.000 2.187 12 E HA -0.205 4.145 4.350 0.000 0.000 0.199 12 E C 2.221 178.816 176.600 -0.009 0.000 1.004 12 E CA 0.821 57.156 56.400 -0.110 0.000 0.813 12 E CB -0.204 29.361 29.700 -0.226 0.000 0.736 12 E HN 0.438 nan 8.360 nan 0.000 0.468 13 F N -0.324 119.622 119.950 -0.007 0.000 2.074 13 F HA -0.193 4.334 4.527 0.000 0.000 0.293 13 F C 2.298 178.041 175.800 -0.095 0.000 1.116 13 F CA 0.419 58.395 58.000 -0.039 0.000 1.212 13 F CB -0.206 38.772 39.000 -0.037 0.000 0.998 13 F HN -0.090 nan 8.300 nan 0.000 0.471 14 V N 0.200 120.177 119.914 0.104 0.000 2.221 14 V HA -0.273 3.847 4.120 0.000 0.000 0.240 14 V C 2.499 178.613 176.094 0.033 0.000 1.041 14 V CA 2.368 64.679 62.300 0.018 0.000 0.991 14 V CB -1.478 30.346 31.823 0.001 0.000 0.634 14 V HN 0.493 nan 8.190 nan 0.000 0.450 15 T N -1.598 112.990 114.554 0.057 0.000 2.643 15 T HA -0.235 4.115 4.350 0.000 0.000 0.264 15 T C 1.673 176.393 174.700 0.033 0.000 1.045 15 T CA 1.853 63.980 62.100 0.047 0.000 1.155 15 T CB -0.563 68.342 68.868 0.062 0.000 0.863 15 T HN 0.427 nan 8.240 nan 0.000 0.420 16 D N 1.288 121.709 120.400 0.036 0.000 2.085 16 D HA -0.042 4.598 4.640 0.000 0.000 0.199 16 D C 2.544 178.867 176.300 0.038 0.000 0.981 16 D CA 1.147 55.165 54.000 0.030 0.000 0.834 16 D CB -0.197 40.617 40.800 0.023 0.000 0.992 16 D HN 0.564 nan 8.370 nan 0.000 0.457 17 Q N 0.098 119.935 119.800 0.062 0.000 2.331 17 Q HA 0.018 4.358 4.340 0.000 0.000 0.203 17 Q C -0.130 175.882 176.000 0.020 0.000 0.944 17 Q CA 0.053 55.894 55.803 0.063 0.000 0.892 17 Q CB 0.307 29.123 28.738 0.131 0.000 0.983 17 Q HN 0.215 nan 8.270 nan 0.000 0.482 18 N N 1.510 120.214 118.700 0.007 0.000 2.756 18 N HA -0.128 4.612 4.740 0.000 0.000 0.248 18 N C -1.157 174.311 175.510 -0.071 0.000 1.062 18 N CA 0.933 53.969 53.050 -0.022 0.000 0.696 18 N CB -0.734 37.746 38.487 -0.011 0.000 0.946 18 N HN 0.298 nan 8.380 nan 0.000 0.548 19 K N 0.534 120.858 120.400 -0.127 0.000 2.156 19 K HA 0.513 4.833 4.320 0.000 0.000 0.254 19 K C 0.620 177.018 176.600 -0.338 0.000 0.950 19 K CA -0.662 55.457 56.287 -0.280 0.000 0.849 19 K CB 1.633 33.862 32.500 -0.452 0.000 1.100 19 K HN 0.088 nan 8.250 nan 0.000 0.434 20 I N 2.824 123.168 120.570 -0.377 0.000 2.379 20 I HA 0.044 4.214 4.170 0.000 0.000 0.290 20 I C -0.256 175.568 176.117 -0.489 0.000 1.063 20 I CA -0.596 60.520 61.300 -0.306 0.000 1.351 20 I CB 0.869 38.756 38.000 -0.188 0.000 1.410 20 I HN 0.156 nan 8.210 nan 0.000 0.505 21 V N 6.037 125.744 119.914 -0.345 0.000 2.320 21 V HA 0.178 4.298 4.120 0.000 0.000 0.265 21 V C 0.598 176.642 176.094 -0.084 0.000 1.048 21 V CA -0.449 61.674 62.300 -0.294 0.000 0.865 21 V CB 0.818 32.531 31.823 -0.185 0.000 1.043 21 V HN 0.836 nan 8.190 nan 0.000 0.474 22 T N 1.423 115.966 114.554 -0.019 0.000 2.902 22 T HA 0.413 4.763 4.350 0.000 0.000 0.283 22 T C 1.078 175.828 174.700 0.084 0.000 1.009 22 T CA -0.323 61.779 62.100 0.004 0.000 1.051 22 T CB 1.141 69.984 68.868 -0.042 0.000 0.999 22 T HN 0.604 nan 8.240 nan 0.000 0.474 23 Y N 1.704 121.889 120.300 -0.192 0.000 2.069 23 Y HA -0.173 4.377 4.550 0.000 0.000 0.278 23 Y C 2.509 178.323 175.900 -0.144 0.000 1.175 23 Y CA 1.413 59.431 58.100 -0.136 0.000 1.134 23 Y CB -0.479 37.900 38.460 -0.135 0.000 0.965 23 Y HN 0.635 nan 8.280 nan 0.000 0.498 24 K N 0.069 119.803 120.400 -1.110 0.000 2.001 24 K HA -0.286 4.034 4.320 0.000 0.000 0.214 24 K C 2.007 178.381 176.600 -0.377 0.000 1.050 24 K CA 2.266 58.017 56.287 -0.893 0.000 0.934 24 K CB -0.731 31.354 32.500 -0.692 0.000 0.718 24 K HN 0.579 nan 8.250 nan 0.000 0.443 25 W N 1.106 122.229 121.300 -0.295 0.000 2.321 25 W HA -0.269 4.391 4.660 0.000 0.000 0.306 25 W C 1.786 178.174 176.519 -0.218 0.000 1.217 25 W CA 1.526 58.763 57.345 -0.180 0.000 1.257 25 W CB -0.328 29.026 29.460 -0.177 0.000 1.145 25 W HN 0.203 nan 8.180 nan 0.000 0.509 26 L N 0.358 121.598 121.223 0.028 0.000 2.109 26 L HA -0.093 4.247 4.340 0.000 0.000 0.207 26 L C 2.733 179.397 176.870 -0.343 0.000 1.086 26 L CA 2.414 57.196 54.840 -0.097 0.000 0.760 26 L CB -1.386 40.716 42.059 0.071 0.000 0.910 26 L HN 0.057 nan 8.230 nan 0.000 0.437 27 S N -1.220 114.221 115.700 -0.432 0.000 2.359 27 S HA -0.274 4.196 4.470 0.000 0.000 0.222 27 S C 2.070 176.105 174.600 -0.941 0.000 1.038 27 S CA 1.849 59.635 58.200 -0.691 0.000 1.051 27 S CB -0.532 62.195 63.200 -0.789 0.000 0.944 27 S HN 0.538 nan 8.310 nan 0.000 0.433 28 Y N 1.817 121.709 120.300 -0.679 0.000 2.224 28 Y HA -0.030 4.520 4.550 0.000 0.000 0.289 28 Y C 3.055 178.618 175.900 -0.560 0.000 1.146 28 Y CA 1.475 59.235 58.100 -0.566 0.000 1.182 28 Y CB -1.324 36.913 38.460 -0.371 0.000 0.983 28 Y HN 0.285 nan 8.280 nan 0.000 0.524 29 T N 0.244 114.455 114.554 -0.573 0.000 2.674 29 T HA -0.135 4.215 4.350 0.000 0.000 0.265 29 T C 1.765 176.278 174.700 -0.312 0.000 1.039 29 T CA 1.502 63.225 62.100 -0.629 0.000 1.150 29 T CB -0.490 67.631 68.868 -1.246 0.000 0.864 29 T HN 0.214 nan 8.240 nan 0.000 0.427 30 L N 0.222 121.286 121.223 -0.265 0.000 2.592 30 L HA 0.331 4.671 4.340 0.000 0.000 0.227 30 L C 1.379 178.143 176.870 -0.177 0.000 1.127 30 L CA -0.050 54.714 54.840 -0.126 0.000 0.884 30 L CB -0.432 41.599 42.059 -0.047 0.000 1.065 30 L HN 0.414 nan 8.230 nan 0.000 0.457 31 G N 1.515 110.103 108.800 -0.355 0.000 2.370 31 G HA2 -0.187 3.773 3.960 0.000 0.000 0.295 31 G HA3 -0.187 3.773 3.960 0.000 0.000 0.295 31 G C -0.408 174.281 174.900 -0.352 0.000 1.045 31 G CA 0.141 45.013 45.100 -0.381 0.000 1.199 31 G HN 0.123 nan 8.290 nan 0.000 0.513 32 V N 1.395 120.890 119.914 -0.697 0.000 2.925 32 V HA 0.481 4.601 4.120 0.000 0.000 0.311 32 V C 0.638 176.580 176.094 -0.253 0.000 1.104 32 V CA -1.642 60.484 62.300 -0.291 0.000 0.954 32 V CB 1.916 33.627 31.823 -0.186 0.000 1.022 32 V HN 0.638 nan 8.190 nan 0.000 0.427 33 H N 1.876 120.925 119.070 -0.035 0.000 3.195 33 H HA -0.036 4.520 4.556 0.000 0.000 0.302 33 H C 1.200 176.483 175.328 -0.074 0.000 0.950 33 H CA 1.538 57.603 56.048 0.030 0.000 1.398 33 H CB 1.225 30.999 29.762 0.019 0.000 1.377 33 H HN 0.525 nan 8.280 nan 0.000 0.572 34 V N 5.481 125.487 119.914 0.153 0.000 2.370 34 V HA -0.366 3.754 4.120 0.000 0.000 0.252 34 V C 1.761 178.005 176.094 0.249 0.000 1.068 34 V CA 2.499 64.864 62.300 0.107 0.000 1.061 34 V CB -0.204 31.641 31.823 0.035 0.000 0.656 34 V HN 0.707 nan 8.190 nan 0.000 0.455 35 N N -0.341 118.604 118.700 0.410 0.000 2.109 35 N HA -0.165 4.575 4.740 0.000 0.000 0.188 35 N C 1.795 177.245 175.510 -0.099 0.000 1.034 35 N CA 1.737 54.780 53.050 -0.012 0.000 0.846 35 N CB -0.534 37.808 38.487 -0.241 0.000 1.010 35 N HN 0.669 nan 8.380 nan 0.000 0.425 36 Q N 0.379 120.091 119.800 -0.146 0.000 2.248 36 Q HA -0.087 4.253 4.340 0.000 0.000 0.208 36 Q C 1.652 177.581 176.000 -0.118 0.000 0.984 36 Q CA 1.494 57.213 55.803 -0.141 0.000 0.875 36 Q CB -0.040 28.626 28.738 -0.120 0.000 0.910 36 Q HN 0.376 nan 8.270 nan 0.000 0.433 37 A N 0.936 123.715 122.820 -0.068 0.000 1.873 37 A HA -0.192 4.128 4.320 0.000 0.000 0.215 37 A C 1.897 179.476 177.584 -0.009 0.000 1.186 37 A CA 1.581 53.579 52.037 -0.065 0.000 0.616 37 A CB -0.299 18.663 19.000 -0.064 0.000 0.823 37 A HN 0.374 nan 8.150 nan 0.000 0.442 38 K N -0.241 120.168 120.400 0.014 0.000 2.026 38 K HA -0.190 4.130 4.320 0.000 0.000 0.208 38 K C 2.255 178.878 176.600 0.039 0.000 1.048 38 K CA 1.717 58.013 56.287 0.015 0.000 0.929 38 K CB -0.279 32.130 32.500 -0.153 0.000 0.713 38 K HN 0.592 nan 8.250 nan 0.000 0.439 39 Q N 0.298 120.086 119.800 -0.020 0.000 2.170 39 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 39 Q C 2.143 178.179 176.000 0.060 0.000 0.976 39 Q CA 1.289 57.096 55.803 0.007 0.000 0.858 39 Q CB -0.117 28.579 28.738 -0.069 0.000 0.907 39 Q HN 0.366 nan 8.270 nan 0.000 0.433 40 M N 0.152 119.720 119.600 -0.053 0.000 2.077 40 M HA -0.171 4.309 4.480 0.000 0.000 0.261 40 M C 2.054 178.434 176.300 0.132 0.000 1.070 40 M CA 1.377 56.607 55.300 -0.116 0.000 1.125 40 M CB -0.091 32.332 32.600 -0.295 0.000 1.339 40 M HN 0.234 nan 8.290 nan 0.000 0.409 41 L N -1.250 120.048 121.223 0.125 0.000 2.013 41 L HA -0.288 4.052 4.340 0.000 0.000 0.212 41 L C 2.549 179.560 176.870 0.235 0.000 1.073 41 L CA 1.863 56.804 54.840 0.169 0.000 0.753 41 L CB -1.190 40.934 42.059 0.107 0.000 0.890 41 L HN 0.354 nan 8.230 nan 0.000 0.432 42 Y N 1.330 121.695 120.300 0.108 0.000 2.081 42 Y HA -0.381 4.169 4.550 0.000 0.000 0.280 42 Y C 2.378 178.365 175.900 0.145 0.000 1.163 42 Y CA 2.268 60.438 58.100 0.117 0.000 1.135 42 Y CB -0.408 38.112 38.460 0.099 0.000 0.970 42 Y HN 0.287 nan 8.280 nan 0.000 0.498 43 D N -1.403 119.202 120.400 0.341 0.000 2.123 43 D HA -0.312 4.328 4.640 0.000 0.000 0.196 43 D C 2.126 178.516 176.300 0.150 0.000 0.992 43 D CA 1.659 55.807 54.000 0.246 0.000 0.833 43 D CB -0.612 40.411 40.800 0.372 0.000 0.954 43 D HN 0.535 nan 8.370 nan 0.000 0.455 44 Y N 0.439 120.817 120.300 0.130 0.000 2.207 44 Y HA -0.208 4.342 4.550 0.000 0.000 0.287 44 Y C 2.075 177.977 175.900 0.003 0.000 1.156 44 Y CA 1.949 60.101 58.100 0.087 0.000 1.182 44 Y CB -0.364 38.174 38.460 0.129 0.000 0.979 44 Y HN 0.082 nan 8.280 nan 0.000 0.521 45 V N -1.806 118.145 119.914 0.062 0.000 2.323 45 V HA -0.183 3.937 4.120 0.000 0.000 0.244 45 V C 2.028 178.006 176.094 -0.194 0.000 1.041 45 V CA 1.984 64.243 62.300 -0.069 0.000 1.025 45 V CB -0.896 30.922 31.823 -0.008 0.000 0.656 45 V HN 0.396 nan 8.190 nan 0.000 0.451 46 E N 0.440 120.494 120.200 -0.242 0.000 2.065 46 E HA -0.259 4.091 4.350 0.000 0.000 0.201 46 E C 2.466 178.966 176.600 -0.166 0.000 1.016 46 E CA 2.153 58.423 56.400 -0.216 0.000 0.818 46 E CB -0.267 29.284 29.700 -0.249 0.000 0.749 46 E HN 0.532 nan 8.360 nan 0.000 0.453 47 R N 0.954 121.349 120.500 -0.176 0.000 2.113 47 R HA -0.160 4.180 4.340 0.000 0.000 0.231 47 R C 2.278 178.446 176.300 -0.219 0.000 1.129 47 R CA 1.313 57.307 56.100 -0.176 0.000 0.915 47 R CB -1.114 29.072 30.300 -0.190 0.000 0.837 47 R HN 0.019 nan 8.270 nan 0.000 0.430 48 K N 0.664 120.846 120.400 -0.363 0.000 2.173 48 K HA -0.131 4.189 4.320 0.000 0.000 0.207 48 K C 2.086 178.575 176.600 -0.185 0.000 1.046 48 K CA 1.335 57.424 56.287 -0.329 0.000 0.929 48 K CB -0.015 32.171 32.500 -0.524 0.000 0.720 48 K HN 0.009 nan 8.250 nan 0.000 0.453 49 R N 0.190 120.595 120.500 -0.159 0.000 2.075 49 R HA 0.025 4.365 4.340 0.000 0.000 0.226 49 R C 2.055 178.310 176.300 -0.074 0.000 1.114 49 R CA 1.290 57.333 56.100 -0.094 0.000 0.972 49 R CB -0.239 30.015 30.300 -0.076 0.000 0.869 49 R HN 0.266 nan 8.270 nan 0.000 0.437 50 K N 0.576 120.928 120.400 -0.080 0.000 2.031 50 K HA -0.121 4.199 4.320 0.000 0.000 0.205 50 K C 2.006 178.571 176.600 -0.058 0.000 1.049 50 K CA 0.962 57.215 56.287 -0.058 0.000 0.939 50 K CB -0.106 32.362 32.500 -0.054 0.000 0.717 50 K HN 0.214 nan 8.250 nan 0.000 0.438 51 E N 1.203 121.358 120.200 -0.076 0.000 2.037 51 E HA -0.282 4.068 4.350 0.000 0.000 0.214 51 E C 2.015 178.581 176.600 -0.057 0.000 1.041 51 E CA 1.622 57.979 56.400 -0.071 0.000 0.872 51 E CB -0.039 29.603 29.700 -0.097 0.000 0.785 51 E HN 0.178 nan 8.360 nan 0.000 0.476 52 N N -0.778 117.885 118.700 -0.062 0.000 2.290 52 N HA -0.065 4.675 4.740 0.000 0.000 0.179 52 N C 0.277 175.765 175.510 -0.037 0.000 1.016 52 N CA 1.270 54.292 53.050 -0.046 0.000 0.871 52 N CB 0.351 38.809 38.487 -0.049 0.000 0.987 52 N HN 0.136 nan 8.380 nan 0.000 0.431 53 S N -2.136 113.541 115.700 -0.039 0.000 3.084 53 S HA -0.144 4.326 4.470 0.000 0.000 0.277 53 S C 0.578 175.166 174.600 -0.020 0.000 1.295 53 S CA 0.964 59.148 58.200 -0.027 0.000 1.170 53 S CB -1.700 61.487 63.200 -0.021 0.000 1.412 53 S HN 0.753 nan 8.310 nan 0.000 0.669 54 G N -0.552 108.232 108.800 -0.025 0.000 5.005 54 G HA2 0.510 4.470 3.960 0.000 0.000 0.222 54 G HA3 0.510 4.470 3.960 0.000 0.000 0.222 54 G C -0.316 174.566 174.900 -0.030 0.000 1.437 54 G CA 0.426 45.514 45.100 -0.020 0.000 0.894 54 G HN 1.024 nan 8.290 nan 0.000 0.394 55 A N 0.231 123.026 122.820 -0.041 0.000 2.388 55 A HA 0.626 4.946 4.320 0.000 0.000 0.257 55 A C 0.723 178.266 177.584 -0.068 0.000 1.095 55 A CA -0.260 51.748 52.037 -0.048 0.000 0.791 55 A CB 0.563 19.531 19.000 -0.054 0.000 1.029 55 A HN 0.465 nan 8.150 nan 0.000 0.489 56 Q N 1.200 120.953 119.800 -0.078 0.000 2.546 56 Q HA 0.248 4.588 4.340 0.000 0.000 0.237 56 Q C -1.401 174.487 176.000 -0.188 0.000 1.333 56 Q CA 0.190 55.907 55.803 -0.144 0.000 0.877 56 Q CB -0.341 28.334 28.738 -0.105 0.000 1.629 56 Q HN 0.542 nan 8.270 nan 0.000 0.549 57 L N 3.801 124.885 121.223 -0.231 0.000 2.438 57 L HA 0.431 4.771 4.340 0.000 0.000 0.270 57 L C -1.807 174.976 176.870 -0.145 0.000 0.972 57 L CA -0.460 54.291 54.840 -0.149 0.000 0.831 57 L CB 2.159 44.215 42.059 -0.006 0.000 1.273 57 L HN 0.552 nan 8.230 nan 0.000 0.405 58 H N 3.409 122.512 119.070 0.054 0.000 2.489 58 H HA 0.775 5.331 4.556 0.000 0.000 0.343 58 H C -0.966 174.391 175.328 0.048 0.000 1.086 58 H CA -0.983 55.096 56.048 0.052 0.000 1.198 58 H CB 2.140 31.927 29.762 0.042 0.000 1.490 58 H HN 0.409 nan 8.280 nan 0.000 0.504 59 V N 2.279 122.310 119.914 0.195 0.000 2.815 59 V HA 0.473 4.593 4.120 0.000 0.000 0.314 59 V C -0.110 176.028 176.094 0.074 0.000 1.064 59 V CA -0.728 61.614 62.300 0.070 0.000 0.952 59 V CB 2.163 33.982 31.823 -0.007 0.000 1.020 59 V HN 0.979 nan 8.190 nan 0.000 0.439 60 T N 0.125 114.661 114.554 -0.029 0.000 2.916 60 T HA 0.777 5.127 4.350 0.000 0.000 0.298 60 T C -1.360 173.314 174.700 -0.045 0.000 1.031 60 T CA -0.583 61.559 62.100 0.070 0.000 0.993 60 T CB 1.414 70.346 68.868 0.106 0.000 1.045 60 T HN 0.327 nan 8.240 nan 0.000 0.454 61 Y N 0.918 121.233 120.300 0.026 0.000 2.587 61 Y HA 0.703 5.253 4.550 0.000 0.000 0.337 61 Y C -0.178 175.636 175.900 -0.142 0.000 1.065 61 Y CA -1.769 56.316 58.100 -0.026 0.000 1.126 61 Y CB 1.728 40.172 38.460 -0.026 0.000 1.279 61 Y HN 0.808 nan 8.280 nan 0.000 0.489 62 L N 2.493 123.655 121.223 -0.103 0.000 2.287 62 L HA 0.797 5.137 4.340 0.000 0.000 0.287 62 L C -1.633 175.140 176.870 -0.162 0.000 1.022 62 L CA -0.705 53.992 54.840 -0.238 0.000 0.814 62 L CB 0.623 42.419 42.059 -0.437 0.000 1.217 62 L HN 0.464 nan 8.230 nan 0.000 0.420 63 V N 3.332 123.181 119.914 -0.108 0.000 2.540 63 V HA 0.666 4.786 4.120 0.000 0.000 0.302 63 V C -0.314 175.725 176.094 -0.091 0.000 1.035 63 V CA -0.450 61.802 62.300 -0.080 0.000 0.873 63 V CB 1.639 33.417 31.823 -0.075 0.000 0.992 63 V HN 0.844 nan 8.190 nan 0.000 0.428 64 S N 2.380 118.034 115.700 -0.077 0.000 2.571 64 S HA 0.991 5.461 4.470 0.000 0.000 0.284 64 S C -0.347 174.165 174.600 -0.148 0.000 1.128 64 S CA -0.023 58.096 58.200 -0.135 0.000 0.970 64 S CB 2.044 65.230 63.200 -0.023 0.000 1.039 64 S HN 1.582 nan 8.310 nan 0.000 0.485 65 G N 0.593 109.204 108.800 -0.315 0.000 2.488 65 G HA2 0.563 4.523 3.960 0.000 0.000 0.301 65 G HA3 0.563 4.523 3.960 0.000 0.000 0.301 65 G C -1.270 173.506 174.900 -0.206 0.000 1.339 65 G CA -0.344 44.652 45.100 -0.174 0.000 0.803 65 G HN 1.089 nan 8.290 nan 0.000 0.482 66 S N -1.035 114.649 115.700 -0.026 0.000 2.537 66 S HA 0.602 5.072 4.470 0.000 0.000 0.275 66 S C -0.703 173.893 174.600 -0.007 0.000 1.272 66 S CA -0.364 57.850 58.200 0.023 0.000 1.050 66 S CB 0.935 64.173 63.200 0.064 0.000 0.961 66 S HN 1.446 nan 8.310 nan 0.000 0.496 67 L N 6.176 127.401 121.223 0.004 0.000 2.518 67 L HA 0.590 4.930 4.340 0.000 0.000 0.262 67 L C -1.573 175.322 176.870 0.041 0.000 0.982 67 L CA -0.432 54.412 54.840 0.006 0.000 0.873 67 L CB 0.978 43.026 42.059 -0.017 0.000 1.198 67 L HN 0.570 nan 8.230 nan 0.000 0.427 68 I N 4.098 124.696 120.570 0.047 0.000 2.474 68 I HA 0.324 4.494 4.170 0.000 0.000 0.287 68 I C 1.059 177.228 176.117 0.087 0.000 1.048 68 I CA 0.523 61.869 61.300 0.076 0.000 1.383 68 I CB 1.447 39.469 38.000 0.037 0.000 1.412 68 I HN 0.726 nan 8.210 nan 0.000 0.531 69 Q N 2.826 122.735 119.800 0.181 0.000 2.514 69 Q HA 0.280 4.620 4.340 0.000 0.000 0.208 69 Q C -0.249 175.718 176.000 -0.055 0.000 0.938 69 Q CA 0.694 56.597 55.803 0.167 0.000 0.892 69 Q CB 0.351 29.340 28.738 0.418 0.000 1.050 69 Q HN 0.627 nan 8.270 nan 0.000 0.595 70 N N -0.698 117.675 118.700 -0.544 0.000 2.725 70 N HA 0.380 5.120 4.740 0.000 0.000 0.248 70 N C -0.484 174.621 175.510 -0.674 0.000 1.402 70 N CA 0.410 53.064 53.050 -0.660 0.000 0.766 70 N CB 1.535 39.620 38.487 -0.669 0.000 1.223 70 N HN 0.345 nan 8.380 nan 0.000 0.515 71 G N 0.786 109.418 108.800 -0.280 0.000 2.530 71 G HA2 -0.379 3.581 3.960 0.000 0.000 0.247 71 G HA3 -0.379 3.581 3.960 0.000 0.000 0.247 71 G C 0.013 174.888 174.900 -0.041 0.000 1.067 71 G CA 0.878 45.896 45.100 -0.136 0.000 0.650 71 G HN 0.771 nan 8.290 nan 0.000 0.531 72 H N -0.152 118.922 119.070 0.006 0.000 3.015 72 H HA 0.603 5.159 4.556 0.000 0.000 0.268 72 H C 0.255 175.590 175.328 0.011 0.000 1.113 72 H CA 0.126 56.179 56.048 0.008 0.000 1.479 72 H CB 0.841 30.607 29.762 0.007 0.000 1.493 72 H HN 0.154 nan 8.280 nan 0.000 0.486 73 S N 4.457 120.253 115.700 0.160 0.000 2.414 73 S HA 0.106 4.576 4.470 0.000 0.000 0.290 73 S C 0.140 174.793 174.600 0.088 0.000 1.160 73 S CA -0.795 57.470 58.200 0.108 0.000 1.069 73 S CB -0.607 62.639 63.200 0.076 0.000 1.012 73 S HN 0.742 nan 8.310 nan 0.000 0.510 74 C N 6.180 125.526 119.300 0.076 0.000 2.355 74 C HA 0.571 5.031 4.460 0.000 0.000 0.332 74 C C -0.037 174.999 174.990 0.077 0.000 1.255 74 C CA -0.734 58.316 59.018 0.055 0.000 1.792 74 C CB -0.115 27.628 27.740 0.005 0.000 2.300 74 C HN 1.020 nan 8.230 nan 0.000 0.515 75 H N 4.195 123.266 119.070 0.003 0.000 2.580 75 H HA 0.486 5.042 4.556 0.000 0.000 0.322 75 H C -0.352 174.976 175.328 -0.001 0.000 1.082 75 H CA 0.517 56.568 56.048 0.005 0.000 1.383 75 H CB 0.540 30.307 29.762 0.009 0.000 1.450 75 H HN 0.609 nan 8.280 nan 0.000 0.505 76 K N 4.459 124.609 120.400 -0.416 0.000 2.324 76 K HA 0.408 4.728 4.320 0.000 0.000 0.253 76 K C -1.296 175.111 176.600 -0.322 0.000 0.932 76 K CA -0.984 55.152 56.287 -0.252 0.000 0.799 76 K CB 2.631 35.038 32.500 -0.155 0.000 1.154 76 K HN 0.324 nan 8.250 nan 0.000 0.425 77 V N 1.777 121.607 119.914 -0.140 0.000 2.443 77 V HA 0.634 4.754 4.120 0.000 0.000 0.293 77 V C -0.738 175.309 176.094 -0.078 0.000 1.021 77 V CA -0.734 61.517 62.300 -0.082 0.000 0.848 77 V CB 1.442 33.283 31.823 0.029 0.000 0.998 77 V HN 0.900 nan 8.190 nan 0.000 0.424 78 A N 4.459 127.217 122.820 -0.102 0.000 2.515 78 A HA 0.866 5.186 4.320 0.000 0.000 0.298 78 A C -1.173 176.314 177.584 -0.161 0.000 1.059 78 A CA -0.570 51.397 52.037 -0.116 0.000 0.698 78 A CB 2.119 21.061 19.000 -0.096 0.000 1.289 78 A HN 0.554 nan 8.150 nan 0.000 0.404 79 V N 2.718 122.504 119.914 -0.213 0.000 2.364 79 V HA 0.501 4.621 4.120 0.000 0.000 0.272 79 V C 0.209 176.214 176.094 -0.149 0.000 1.036 79 V CA -0.197 61.923 62.300 -0.299 0.000 0.880 79 V CB 0.841 32.350 31.823 -0.523 0.000 0.991 79 V HN 1.048 nan 8.190 nan 0.000 0.460 80 V N 3.047 122.917 119.914 -0.074 0.000 2.919 80 V HA 0.716 4.836 4.120 0.000 0.000 0.316 80 V C -0.157 175.962 176.094 0.041 0.000 1.077 80 V CA -1.356 60.932 62.300 -0.020 0.000 0.977 80 V CB 1.805 33.618 31.823 -0.016 0.000 1.039 80 V HN 0.766 nan 8.190 nan 0.000 0.441 81 R N 1.003 121.519 120.500 0.027 0.000 2.539 81 R HA 0.244 4.584 4.340 0.000 0.000 0.275 81 R C 1.395 177.749 176.300 0.090 0.000 1.077 81 R CA 0.538 56.665 56.100 0.045 0.000 1.097 81 R CB 0.648 30.946 30.300 -0.004 0.000 1.018 81 R HN 1.027 nan 8.270 nan 0.000 0.483 82 E N 2.164 122.457 120.200 0.154 0.000 2.113 82 E HA -0.384 3.966 4.350 0.000 0.000 0.210 82 E C 0.767 177.409 176.600 0.070 0.000 1.040 82 E CA 2.488 59.015 56.400 0.212 0.000 0.847 82 E CB 0.059 29.902 29.700 0.239 0.000 0.755 82 E HN 0.793 nan 8.360 nan 0.000 0.459 83 D N 0.649 121.070 120.400 0.035 0.000 2.120 83 D HA -0.243 4.397 4.640 0.000 0.000 0.191 83 D C 1.605 177.891 176.300 -0.022 0.000 0.994 83 D CA 1.220 55.221 54.000 0.002 0.000 0.838 83 D CB -0.683 40.114 40.800 -0.004 0.000 0.976 83 D HN 0.121 nan 8.370 nan 0.000 0.447 84 K N 0.492 120.880 120.400 -0.020 0.000 2.374 84 K HA -0.151 4.169 4.320 0.000 0.000 0.202 84 K C 2.134 178.703 176.600 -0.052 0.000 1.044 84 K CA 0.165 56.433 56.287 -0.032 0.000 0.933 84 K CB -0.684 31.800 32.500 -0.026 0.000 0.745 84 K HN 0.263 nan 8.250 nan 0.000 0.474 85 L N 2.083 123.261 121.223 -0.074 0.000 2.021 85 L HA -0.217 4.123 4.340 0.000 0.000 0.215 85 L C 1.934 178.734 176.870 -0.118 0.000 1.074 85 L CA 1.971 56.733 54.840 -0.131 0.000 0.760 85 L CB -0.603 41.281 42.059 -0.291 0.000 0.889 85 L HN 0.089 nan 8.230 nan 0.000 0.433 86 E N 0.307 120.445 120.200 -0.103 0.000 2.058 86 E HA -0.199 4.151 4.350 0.000 0.000 0.194 86 E C 2.220 178.786 176.600 -0.058 0.000 0.997 86 E CA 1.467 57.820 56.400 -0.078 0.000 0.801 86 E CB -0.763 28.901 29.700 -0.060 0.000 0.746 86 E HN 0.652 nan 8.360 nan 0.000 0.450 87 A N 1.306 124.096 122.820 -0.050 0.000 1.841 87 A HA -0.187 4.133 4.320 0.000 0.000 0.216 87 A C 2.683 180.241 177.584 -0.043 0.000 1.199 87 A CA 2.148 54.161 52.037 -0.040 0.000 0.621 87 A CB -1.020 17.959 19.000 -0.034 0.000 0.835 87 A HN 0.131 nan 8.150 nan 0.000 0.445 88 V N 0.667 120.551 119.914 -0.049 0.000 2.252 88 V HA -0.342 3.778 4.120 0.000 0.000 0.249 88 V C 2.553 178.615 176.094 -0.053 0.000 1.056 88 V CA 2.513 64.782 62.300 -0.052 0.000 1.022 88 V CB -0.870 30.917 31.823 -0.059 0.000 0.641 88 V HN 0.672 nan 8.190 nan 0.000 0.445 89 K N 0.499 120.863 120.400 -0.061 0.000 2.173 89 K HA -0.271 4.049 4.320 0.000 0.000 0.207 89 K C 2.388 178.962 176.600 -0.043 0.000 1.046 89 K CA 2.055 58.308 56.287 -0.057 0.000 0.929 89 K CB -0.215 32.246 32.500 -0.065 0.000 0.720 89 K HN 0.695 nan 8.250 nan 0.000 0.453 90 S N 0.502 116.178 115.700 -0.039 0.000 2.357 90 S HA -0.099 4.371 4.470 0.000 0.000 0.221 90 S C 1.625 176.210 174.600 -0.026 0.000 1.031 90 S CA 0.887 59.069 58.200 -0.029 0.000 0.982 90 S CB -0.192 62.991 63.200 -0.027 0.000 0.853 90 S HN 0.313 nan 8.310 nan 0.000 0.458 91 K N 1.064 121.447 120.400 -0.028 0.000 2.360 91 K HA 0.088 4.408 4.320 0.000 0.000 0.201 91 K C 0.268 176.854 176.600 -0.023 0.000 1.046 91 K CA 0.423 56.696 56.287 -0.024 0.000 0.940 91 K CB -0.617 31.868 32.500 -0.026 0.000 0.748 91 K HN 0.432 nan 8.250 nan 0.000 0.465 92 L N 0.454 121.659 121.223 -0.029 0.000 2.397 92 L HA 0.073 4.413 4.340 0.000 0.000 0.271 92 L C 1.473 178.334 176.870 -0.015 0.000 1.148 92 L CA -0.557 54.266 54.840 -0.028 0.000 0.825 92 L CB 1.065 43.100 42.059 -0.040 0.000 1.117 92 L HN 0.068 nan 8.230 nan 0.000 0.456 93 A N 3.654 126.470 122.820 -0.007 0.000 1.826 93 A HA 0.010 4.330 4.320 0.000 0.000 0.214 93 A C 0.700 178.287 177.584 0.005 0.000 1.212 93 A CA 1.088 53.127 52.037 0.002 0.000 0.605 93 A CB -0.001 19.006 19.000 0.012 0.000 0.861 93 A HN 0.425 nan 8.150 nan 0.000 0.447 94 V N 0.110 120.031 119.914 0.012 0.000 2.483 94 V HA 0.555 4.675 4.120 0.000 0.000 0.297 94 V C -0.318 175.786 176.094 0.017 0.000 1.027 94 V CA -0.069 62.241 62.300 0.017 0.000 0.855 94 V CB 1.473 33.314 31.823 0.029 0.000 0.995 94 V HN 0.468 nan 8.190 nan 0.000 0.424 95 T N 5.510 120.070 114.554 0.010 0.000 2.799 95 T HA 0.668 5.018 4.350 0.000 0.000 0.286 95 T C 0.804 175.522 174.700 0.030 0.000 0.973 95 T CA 0.353 62.457 62.100 0.006 0.000 1.035 95 T CB 1.464 70.328 68.868 -0.007 0.000 0.932 95 T HN 1.080 nan 8.240 nan 0.000 0.469 96 A N 4.135 126.985 122.820 0.050 0.000 1.909 96 A HA 0.501 4.821 4.320 0.000 0.000 0.209 96 A C 0.987 178.616 177.584 0.075 0.000 1.247 96 A CA 0.093 52.179 52.037 0.081 0.000 0.660 96 A CB 0.141 19.233 19.000 0.154 0.000 0.910 96 A HN 0.680 nan 8.150 nan 0.000 0.465 97 S N -0.837 114.907 115.700 0.073 0.000 2.538 97 S HA 0.740 5.210 4.470 0.000 0.000 0.288 97 S C -1.026 173.605 174.600 0.052 0.000 1.108 97 S CA -0.225 58.028 58.200 0.088 0.000 0.971 97 S CB 1.438 64.720 63.200 0.137 0.000 1.041 97 S HN 0.303 nan 8.310 nan 0.000 0.483 98 I N 3.566 124.185 120.570 0.082 0.000 2.586 98 I HA 0.469 4.639 4.170 0.000 0.000 0.288 98 I C -1.190 175.034 176.117 0.178 0.000 1.147 98 I CA -0.470 60.869 61.300 0.065 0.000 1.047 98 I CB 1.981 40.011 38.000 0.051 0.000 1.244 98 I HN 0.954 nan 8.210 nan 0.000 0.429 99 H N 3.649 122.824 119.070 0.175 0.000 3.024 99 H HA 0.485 5.041 4.556 0.000 0.000 0.324 99 H C -1.487 173.932 175.328 0.152 0.000 1.347 99 H CA -0.917 55.225 56.048 0.157 0.000 1.182 99 H CB 0.513 30.293 29.762 0.031 0.000 1.889 99 H HN 0.125 nan 8.280 nan 0.000 0.528 100 V N 1.733 121.777 119.914 0.217 0.000 3.032 100 V HA -0.107 4.013 4.120 0.000 0.000 0.307 100 V C 0.416 176.549 176.094 0.064 0.000 1.097 100 V CA 0.877 63.120 62.300 -0.096 0.000 1.191 100 V CB 0.053 31.850 31.823 -0.044 0.000 0.964 100 V HN 0.881 nan 8.190 nan 0.000 0.494 101 Y N 1.677 121.883 120.300 -0.156 0.000 2.769 101 Y HA 0.270 4.820 4.550 0.000 0.000 0.266 101 Y C 1.270 177.200 175.900 0.050 0.000 1.091 101 Y CA 0.769 58.828 58.100 -0.068 0.000 1.272 101 Y CB 0.743 39.153 38.460 -0.083 0.000 1.469 101 Y HN 0.786 nan 8.280 nan 0.000 0.475 102 S N -0.233 115.544 115.700 0.129 0.000 2.651 102 S HA 0.686 5.156 4.470 0.000 0.000 0.279 102 S C -1.303 173.312 174.600 0.024 0.000 1.148 102 S CA -0.738 57.504 58.200 0.070 0.000 0.837 102 S CB 2.247 65.532 63.200 0.143 0.000 1.138 102 S HN 0.086 nan 8.310 nan 0.000 0.478 103 I N 1.362 121.937 120.570 0.009 0.000 2.548 103 I HA 0.414 4.584 4.170 0.000 0.000 0.287 103 I C -1.539 174.577 176.117 -0.001 0.000 1.103 103 I CA -0.426 60.884 61.300 0.017 0.000 1.049 103 I CB 2.176 40.174 38.000 -0.004 0.000 1.232 103 I HN 0.678 nan 8.210 nan 0.000 0.429 104 Q N 4.357 124.183 119.800 0.044 0.000 2.421 104 Q HA 0.423 4.763 4.340 0.000 0.000 0.280 104 Q C 0.101 176.125 176.000 0.040 0.000 1.085 104 Q CA -0.913 54.907 55.803 0.028 0.000 0.807 104 Q CB 2.811 31.579 28.738 0.050 0.000 1.405 104 Q HN 0.386 nan 8.270 nan 0.000 0.419 105 K N 0.489 120.895 120.400 0.010 0.000 2.021 105 K HA 0.232 4.552 4.320 0.000 0.000 0.205 105 K C -0.003 176.588 176.600 -0.015 0.000 1.047 105 K CA 1.066 57.341 56.287 -0.020 0.000 0.943 105 K CB 0.180 32.674 32.500 -0.011 0.000 0.725 105 K HN 0.676 nan 8.250 nan 0.000 0.439 106 A N 1.265 124.118 122.820 0.055 0.000 2.301 106 A HA 0.318 4.638 4.320 0.000 0.000 0.312 106 A C -0.278 177.448 177.584 0.238 0.000 1.182 106 A CA -0.544 51.567 52.037 0.123 0.000 0.826 106 A CB 0.530 19.571 19.000 0.068 0.000 1.134 106 A HN 0.395 nan 8.150 nan 0.000 0.501 107 M N 1.912 121.728 119.600 0.359 0.000 2.250 107 M HA 0.281 4.761 4.480 0.000 0.000 0.325 107 M C -1.013 175.315 176.300 0.046 0.000 1.084 107 M CA 0.478 55.857 55.300 0.130 0.000 1.161 107 M CB 0.094 32.596 32.600 -0.162 0.000 1.481 107 M HN 0.581 nan 8.290 nan 0.000 0.449 108 L N 4.376 125.601 121.223 0.004 0.000 2.309 108 L HA 0.325 4.665 4.340 0.000 0.000 0.282 108 L C 0.931 177.798 176.870 -0.004 0.000 1.036 108 L CA -0.815 54.033 54.840 0.013 0.000 0.806 108 L CB 1.326 43.401 42.059 0.027 0.000 1.220 108 L HN 0.813 nan 8.230 nan 0.000 0.429 109 K N 1.046 121.448 120.400 0.004 0.000 1.985 109 K HA -0.091 4.229 4.320 0.000 0.000 0.210 109 K C 0.199 176.797 176.600 -0.005 0.000 1.047 109 K CA 1.381 57.666 56.287 -0.002 0.000 0.932 109 K CB -0.014 32.488 32.500 0.004 0.000 0.716 109 K HN 0.769 nan 8.250 nan 0.000 0.439 110 D N -1.554 118.849 120.400 0.004 0.000 2.585 110 D HA 0.056 4.696 4.640 0.000 0.000 0.254 110 D C 0.287 176.597 176.300 0.016 0.000 1.067 110 D CA -0.391 53.610 54.000 0.002 0.000 1.090 110 D CB 1.214 42.015 40.800 0.001 0.000 1.408 110 D HN -0.019 nan 8.370 nan 0.000 0.554 111 S N -1.373 114.335 115.700 0.014 0.000 2.561 111 S HA 0.086 4.556 4.470 0.000 0.000 0.225 111 S C 1.907 176.552 174.600 0.075 0.000 0.977 111 S CA 0.476 58.697 58.200 0.035 0.000 0.926 111 S CB -0.641 62.560 63.200 0.002 0.000 0.769 111 S HN 0.695 nan 8.310 nan 0.000 0.533 112 G N 4.039 112.875 108.800 0.059 0.000 2.812 112 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 112 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 112 G C -0.204 174.786 174.900 0.151 0.000 1.287 112 G CA 1.462 46.614 45.100 0.087 0.000 0.796 112 G HN 0.563 nan 8.290 nan 0.000 0.649 113 P HA -0.171 nan 4.420 nan 0.000 0.219 113 P C 2.078 179.466 177.300 0.147 0.000 1.153 113 P CA 1.325 64.493 63.100 0.112 0.000 0.865 113 P CB -0.328 31.409 31.700 0.062 0.000 0.788 114 L N -2.799 118.529 121.223 0.175 0.000 2.351 114 L HA -0.186 4.154 4.340 0.000 0.000 0.220 114 L C 2.528 179.585 176.870 0.313 0.000 1.127 114 L CA 1.208 56.196 54.840 0.247 0.000 0.786 114 L CB -0.702 41.545 42.059 0.314 0.000 0.914 114 L HN -0.026 nan 8.230 nan 0.000 0.443 115 F N 0.658 120.694 119.950 0.143 0.000 2.138 115 F HA -0.053 4.474 4.527 0.000 0.000 0.283 115 F C 2.201 178.100 175.800 0.165 0.000 1.100 115 F CA 1.175 59.264 58.000 0.149 0.000 1.189 115 F CB -0.593 38.455 39.000 0.080 0.000 1.060 115 F HN 0.020 nan 8.300 nan 0.000 0.492 116 N N -0.166 118.612 118.700 0.130 0.000 2.112 116 N HA -0.293 4.447 4.740 0.000 0.000 0.200 116 N C 1.647 177.149 175.510 -0.014 0.000 1.011 116 N CA 2.370 55.439 53.050 0.032 0.000 0.891 116 N CB -0.831 37.730 38.487 0.123 0.000 1.060 116 N HN 0.347 nan 8.380 nan 0.000 0.478 117 T N 1.632 116.197 114.554 0.018 0.000 2.555 117 T HA -0.181 4.169 4.350 0.000 0.000 0.264 117 T C 1.317 176.048 174.700 0.052 0.000 1.083 117 T CA 1.575 63.684 62.100 0.014 0.000 1.179 117 T CB -0.611 68.236 68.868 -0.035 0.000 0.863 117 T HN 0.231 nan 8.240 nan 0.000 0.412 118 D N -0.137 120.290 120.400 0.045 0.000 2.158 118 D HA -0.115 4.525 4.640 0.000 0.000 0.197 118 D C 1.800 178.065 176.300 -0.058 0.000 0.995 118 D CA 1.110 55.134 54.000 0.041 0.000 0.846 118 D CB -0.402 40.444 40.800 0.076 0.000 0.941 118 D HN 0.428 nan 8.370 nan 0.000 0.456 119 Y N 1.918 121.972 120.300 -0.411 0.000 2.181 119 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 119 Y C 1.877 177.644 175.900 -0.221 0.000 1.146 119 Y CA 1.433 59.253 58.100 -0.466 0.000 1.164 119 Y CB -0.092 37.852 38.460 -0.859 0.000 0.982 119 Y HN -0.133 nan 8.280 nan 0.000 0.515 120 D N -0.044 120.252 120.400 -0.173 0.000 2.084 120 D HA -0.193 4.447 4.640 0.000 0.000 0.196 120 D C 2.185 178.359 176.300 -0.209 0.000 0.985 120 D CA 1.590 55.473 54.000 -0.195 0.000 0.826 120 D CB -0.428 40.346 40.800 -0.044 0.000 0.978 120 D HN 0.385 nan 8.370 nan 0.000 0.456 121 I N 1.146 121.653 120.570 -0.106 0.000 2.399 121 I HA -0.226 3.944 4.170 0.000 0.000 0.254 121 I C 2.072 177.981 176.117 -0.347 0.000 1.146 121 I CA 0.658 61.853 61.300 -0.175 0.000 1.412 121 I CB -0.252 37.697 38.000 -0.085 0.000 1.076 121 I HN -0.034 nan 8.210 nan 0.000 0.432 122 L N 0.544 121.578 121.223 -0.314 0.000 1.993 122 L HA -0.167 4.173 4.340 0.000 0.000 0.206 122 L C 2.420 179.062 176.870 -0.380 0.000 1.074 122 L CA 1.813 56.440 54.840 -0.356 0.000 0.746 122 L CB -0.965 40.949 42.059 -0.241 0.000 0.896 122 L HN 0.089 nan 8.230 nan 0.000 0.435 123 K N -0.787 119.347 120.400 -0.444 0.000 2.189 123 K HA -0.240 4.080 4.320 0.000 0.000 0.207 123 K C 2.280 178.721 176.600 -0.265 0.000 1.046 123 K CA 1.735 57.800 56.287 -0.369 0.000 0.928 123 K CB -0.426 31.816 32.500 -0.430 0.000 0.720 123 K HN 0.448 nan 8.250 nan 0.000 0.458 124 S N 0.346 115.882 115.700 -0.274 0.000 2.470 124 S HA 0.022 4.492 4.470 0.000 0.000 0.225 124 S C 1.182 175.624 174.600 -0.262 0.000 1.006 124 S CA 0.482 58.544 58.200 -0.229 0.000 0.934 124 S CB 0.106 63.182 63.200 -0.208 0.000 0.778 124 S HN 0.262 nan 8.310 nan 0.000 0.517 125 N N 1.126 119.603 118.700 -0.372 0.000 2.205 125 N HA 0.127 4.867 4.740 0.000 0.000 0.201 125 N C 1.031 176.368 175.510 -0.288 0.000 1.128 125 N CA -0.071 52.734 53.050 -0.408 0.000 0.867 125 N CB 0.230 38.210 38.487 -0.845 0.000 0.996 125 N HN 0.238 nan 8.380 nan 0.000 0.503 126 L N 2.120 123.202 121.223 -0.235 0.000 2.256 126 L HA -0.286 4.054 4.340 0.000 0.000 0.218 126 L C 2.434 179.239 176.870 -0.108 0.000 1.089 126 L CA 1.769 56.518 54.840 -0.153 0.000 0.777 126 L CB -0.665 41.315 42.059 -0.132 0.000 0.890 126 L HN 0.200 nan 8.230 nan 0.000 0.439 127 Q N 0.250 119.981 119.800 -0.115 0.000 2.061 127 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 127 Q C 0.947 176.904 176.000 -0.072 0.000 0.984 127 Q CA 2.192 57.944 55.803 -0.085 0.000 0.846 127 Q CB -0.159 28.527 28.738 -0.087 0.000 0.902 127 Q HN 0.691 nan 8.270 nan 0.000 0.421 128 N N -0.900 117.754 118.700 -0.077 0.000 2.727 128 N HA 0.185 4.925 4.740 0.000 0.000 0.252 128 N C -0.277 175.235 175.510 0.005 0.000 1.283 128 N CA -0.300 52.717 53.050 -0.056 0.000 0.782 128 N CB 0.192 38.626 38.487 -0.088 0.000 1.199 128 N HN 0.319 nan 8.380 nan 0.000 0.520 129 C N -0.139 119.176 119.300 0.025 0.000 2.436 129 C HA -0.041 4.419 4.460 0.000 0.000 0.277 129 C C 2.196 177.240 174.990 0.091 0.000 1.241 129 C CA 0.360 59.448 59.018 0.116 0.000 1.721 129 C CB -0.974 26.810 27.740 0.074 0.000 2.043 129 C HN 0.578 nan 8.230 nan 0.000 0.472 130 S N 0.466 116.167 115.700 0.003 0.000 2.803 130 S HA -0.041 4.429 4.470 0.000 0.000 0.226 130 S C 1.675 176.191 174.600 -0.139 0.000 0.962 130 S CA 0.274 58.446 58.200 -0.047 0.000 0.968 130 S CB -0.493 62.682 63.200 -0.043 0.000 0.786 130 S HN 0.615 nan 8.310 nan 0.000 0.527 131 K N 0.817 121.092 120.400 -0.207 0.000 2.026 131 K HA -0.061 4.259 4.320 0.000 0.000 0.208 131 K C 0.436 176.632 176.600 -0.673 0.000 1.048 131 K CA 1.485 57.470 56.287 -0.503 0.000 0.929 131 K CB -0.071 31.974 32.500 -0.758 0.000 0.713 131 K HN 0.418 nan 8.250 nan 0.000 0.439 132 F N 0.462 120.292 119.950 -0.200 0.000 2.653 132 F HA 0.216 4.743 4.527 0.000 0.000 0.304 132 F C 0.922 176.493 175.800 -0.382 0.000 1.092 132 F CA -0.717 57.093 58.000 -0.316 0.000 1.279 132 F CB 0.517 39.293 39.000 -0.373 0.000 1.044 132 F HN -0.093 nan 8.300 nan 0.000 0.564 133 S N 0.918 116.527 115.700 -0.153 0.000 2.587 133 S HA 0.370 4.840 4.470 0.000 0.000 0.260 133 S C 1.288 175.771 174.600 -0.194 0.000 1.353 133 S CA 0.108 58.234 58.200 -0.123 0.000 0.995 133 S CB 1.144 64.309 63.200 -0.058 0.000 0.912 133 S HN 0.283 nan 8.310 nan 0.000 0.568 134 A N 2.595 125.373 122.820 -0.069 0.000 2.379 134 A HA 0.444 4.764 4.320 0.000 0.000 0.236 134 A C 0.284 177.877 177.584 0.015 0.000 1.272 134 A CA -0.263 51.776 52.037 0.005 0.000 0.886 134 A CB -0.506 18.585 19.000 0.152 0.000 0.962 134 A HN 0.701 nan 8.150 nan 0.000 0.504 135 I N 0.070 120.630 120.570 -0.015 0.000 2.534 135 I HA 0.330 4.500 4.170 0.000 0.000 0.288 135 I C -1.279 174.823 176.117 -0.025 0.000 1.077 135 I CA -0.794 60.503 61.300 -0.005 0.000 1.051 135 I CB 2.001 40.008 38.000 0.011 0.000 1.234 135 I HN -0.044 nan 8.210 nan 0.000 0.425 136 Q N 4.224 124.011 119.800 -0.022 0.000 2.333 136 Q HA 0.379 4.719 4.340 0.000 0.000 0.267 136 Q C -1.100 174.889 176.000 -0.018 0.000 1.012 136 Q CA -0.415 55.370 55.803 -0.030 0.000 0.824 136 Q CB 2.792 31.508 28.738 -0.037 0.000 1.290 136 Q HN 0.753 nan 8.270 nan 0.000 0.449 137 C N 2.350 121.639 119.300 -0.018 0.000 2.271 137 C HA 0.630 5.090 4.460 0.000 0.000 0.323 137 C C 1.794 176.776 174.990 -0.014 0.000 1.245 137 C CA -0.031 58.979 59.018 -0.012 0.000 1.548 137 C CB -0.598 27.137 27.740 -0.008 0.000 2.214 137 C HN 0.964 nan 8.230 nan 0.000 0.477 138 A N 4.629 127.442 122.820 -0.011 0.000 1.915 138 A HA -0.172 4.148 4.320 0.000 0.000 0.220 138 A C 2.310 179.887 177.584 -0.011 0.000 1.198 138 A CA 2.730 54.760 52.037 -0.011 0.000 0.647 138 A CB -0.855 18.140 19.000 -0.008 0.000 0.825 138 A HN 1.444 nan 8.150 nan 0.000 0.456 139 A N -0.434 122.381 122.820 -0.009 0.000 1.930 139 A HA 0.342 4.662 4.320 0.000 0.000 0.217 139 A C 1.959 179.537 177.584 -0.009 0.000 1.175 139 A CA 1.306 53.339 52.037 -0.008 0.000 0.627 139 A CB -1.008 17.989 19.000 -0.005 0.000 0.815 139 A HN 1.407 nan 8.150 nan 0.000 0.443 140 A N 0.305 123.119 122.820 -0.010 0.000 2.855 140 A HA 0.395 4.715 4.320 0.000 0.000 0.246 140 A C -0.024 177.550 177.584 -0.017 0.000 1.871 140 A CA 0.334 52.364 52.037 -0.012 0.000 1.569 140 A CB -1.283 17.710 19.000 -0.012 0.000 0.836 140 A HN 0.317 nan 8.150 nan 0.000 0.625 141 V N 1.528 121.433 119.914 -0.015 0.000 2.378 141 V HA 0.239 4.359 4.120 0.000 0.000 0.288 141 V C -2.274 173.811 176.094 -0.015 0.000 1.016 141 V CA -1.700 60.589 62.300 -0.018 0.000 0.840 141 V CB 1.381 33.194 31.823 -0.017 0.000 0.994 141 V HN 0.444 nan 8.190 nan 0.000 0.431 142 P HA 0.010 nan 4.420 nan 0.000 0.251 142 P C 0.456 177.749 177.300 -0.012 0.000 1.154 142 P CA 0.582 63.674 63.100 -0.014 0.000 0.805 142 P CB 0.219 31.909 31.700 -0.017 0.000 0.759 143 R N 2.249 122.744 120.500 -0.010 0.000 2.773 143 R HA 0.259 4.599 4.340 0.000 0.000 0.196 143 R C 0.209 176.505 176.300 -0.006 0.000 0.938 143 R CA 0.430 56.525 56.100 -0.008 0.000 1.265 143 R CB 0.675 30.970 30.300 -0.008 0.000 1.668 143 R HN 0.411 nan 8.270 nan 0.000 0.583 144 A N 0.000 122.817 122.820 -0.005 0.000 2.254 144 A HA 0.000 4.320 4.320 0.000 0.000 0.244 144 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 144 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486