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 1pvi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGREGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.053 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.206 63.200 0.010 0.000 0.593 3 H N 3.646 122.698 119.070 -0.030 0.000 3.001 3 H HA 0.104 4.619 4.556 -0.068 0.000 0.334 3 H C -1.541 173.773 175.328 -0.024 0.000 1.034 3 H CA -0.641 55.392 56.048 -0.026 0.000 1.420 3 H CB 0.734 30.479 29.762 -0.028 0.000 1.405 3 H HN 0.234 nan 8.280 nan 0.000 0.593 4 P HA -0.165 nan 4.420 nan 0.000 0.217 4 P C 0.852 178.273 177.300 0.202 0.000 1.148 4 P CA 1.137 64.360 63.100 0.206 0.000 0.828 4 P CB 0.422 32.184 31.700 0.103 0.000 0.783 5 D N -0.633 119.918 120.400 0.252 0.000 2.309 5 D HA -0.103 4.495 4.640 -0.069 0.000 0.212 5 D C 1.902 178.176 176.300 -0.042 0.000 0.968 5 D CA 0.355 54.344 54.000 -0.018 0.000 0.882 5 D CB -0.701 39.957 40.800 -0.237 0.000 0.918 5 D HN 0.095 nan 8.370 nan 0.000 0.503 6 L N 1.048 122.260 121.223 -0.017 0.000 2.043 6 L HA -0.202 4.097 4.340 -0.069 0.000 0.212 6 L C 1.574 178.431 176.870 -0.021 0.000 1.075 6 L CA 1.660 56.477 54.840 -0.039 0.000 0.752 6 L CB -0.528 41.516 42.059 -0.025 0.000 0.891 6 L HN -0.045 nan 8.230 nan 0.000 0.432 7 N N 0.245 118.949 118.700 0.006 0.000 2.104 7 N HA -0.222 4.476 4.740 -0.069 0.000 0.190 7 N C 1.733 177.257 175.510 0.022 0.000 1.024 7 N CA 1.834 54.892 53.050 0.014 0.000 0.853 7 N CB -0.235 38.266 38.487 0.023 0.000 1.008 7 N HN 0.534 nan 8.380 nan 0.000 0.424 8 K N 0.926 121.337 120.400 0.019 0.000 2.097 8 K HA -0.066 4.213 4.320 -0.069 0.000 0.206 8 K C 2.089 178.715 176.600 0.044 0.000 1.049 8 K CA 0.564 56.868 56.287 0.028 0.000 0.933 8 K CB -0.204 32.304 32.500 0.014 0.000 0.717 8 K HN 0.119 nan 8.250 nan 0.000 0.442 9 L N 1.236 122.471 121.223 0.020 0.000 2.275 9 L HA -0.089 4.209 4.340 -0.069 0.000 0.215 9 L C 1.740 178.657 176.870 0.079 0.000 1.119 9 L CA 0.832 55.696 54.840 0.040 0.000 0.790 9 L CB 0.041 42.075 42.059 -0.043 0.000 0.919 9 L HN 0.170 nan 8.230 nan 0.000 0.443 10 L N -1.022 120.229 121.223 0.047 0.000 2.313 10 L HA -0.085 4.214 4.340 -0.069 0.000 0.214 10 L C 2.152 179.105 176.870 0.138 0.000 1.119 10 L CA 0.750 55.632 54.840 0.069 0.000 0.809 10 L CB -0.408 41.664 42.059 0.021 0.000 0.933 10 L HN 0.339 nan 8.230 nan 0.000 0.449 11 E N 0.371 120.649 120.200 0.131 0.000 2.112 11 E HA -0.081 4.228 4.350 -0.069 0.000 0.190 11 E C 2.229 178.966 176.600 0.228 0.000 0.979 11 E CA 0.724 57.214 56.400 0.150 0.000 0.814 11 E CB 0.137 29.903 29.700 0.110 0.000 0.762 11 E HN 0.455 nan 8.360 nan 0.000 0.460 12 L N 0.022 121.389 121.223 0.240 0.000 2.341 12 L HA -0.015 4.283 4.340 -0.069 0.000 0.214 12 L C 2.249 179.320 176.870 0.335 0.000 1.115 12 L CA 0.164 55.180 54.840 0.293 0.000 0.820 12 L CB -0.388 41.796 42.059 0.208 0.000 0.944 12 L HN 0.356 nan 8.230 nan 0.000 0.452 13 W N 3.403 124.757 121.300 0.090 0.000 2.301 13 W HA -0.209 4.410 4.660 -0.068 0.000 0.325 13 W C -0.366 176.166 176.519 0.023 0.000 1.250 13 W CA 2.114 59.495 57.345 0.061 0.000 1.261 13 W CB -1.263 28.221 29.460 0.040 0.000 1.157 13 W HN 0.113 nan 8.180 nan 0.000 0.473 14 P HA -0.227 nan 4.420 nan 0.000 0.216 14 P C 0.766 177.864 177.300 -0.337 0.000 1.154 14 P CA 2.338 65.294 63.100 -0.240 0.000 0.865 14 P CB -0.639 30.889 31.700 -0.285 0.000 0.789 15 H N -0.892 118.142 119.070 -0.060 0.000 2.456 15 H HA -0.056 4.459 4.556 -0.069 0.000 0.296 15 H C 2.032 177.289 175.328 -0.119 0.000 1.079 15 H CA 0.777 56.790 56.048 -0.058 0.000 1.322 15 H CB -0.480 29.273 29.762 -0.016 0.000 1.388 15 H HN 0.114 nan 8.280 nan 0.000 0.538 16 I N 0.235 120.695 120.570 -0.182 0.000 2.333 16 I HA -0.155 3.974 4.170 -0.069 0.000 0.246 16 I C 2.323 178.201 176.117 -0.398 0.000 1.106 16 I CA 0.938 62.040 61.300 -0.330 0.000 1.411 16 I CB -1.010 36.627 38.000 -0.605 0.000 1.082 16 I HN 0.250 nan 8.210 nan 0.000 0.420 17 Q N 1.667 121.144 119.800 -0.537 0.000 2.135 17 Q HA -0.212 4.087 4.340 -0.069 0.000 0.204 17 Q C 2.038 177.925 176.000 -0.188 0.000 0.981 17 Q CA 1.738 57.318 55.803 -0.372 0.000 0.856 17 Q CB -0.097 28.454 28.738 -0.312 0.000 0.902 17 Q HN 0.507 nan 8.270 nan 0.000 0.425 18 E N -1.156 118.962 120.200 -0.136 0.000 2.085 18 E HA -0.239 4.070 4.350 -0.069 0.000 0.194 18 E C 1.757 178.337 176.600 -0.034 0.000 0.994 18 E CA 1.277 57.638 56.400 -0.065 0.000 0.801 18 E CB -0.370 29.313 29.700 -0.027 0.000 0.743 18 E HN 0.470 nan 8.360 nan 0.000 0.453 19 Y N 1.778 121.997 120.300 -0.135 0.000 2.181 19 Y HA -0.293 4.215 4.550 -0.069 0.000 0.288 19 Y C 2.606 178.414 175.900 -0.154 0.000 1.146 19 Y CA 2.040 60.063 58.100 -0.128 0.000 1.164 19 Y CB -0.025 38.352 38.460 -0.139 0.000 0.982 19 Y HN -0.020 nan 8.280 nan 0.000 0.515 20 Q N 0.560 120.321 119.800 -0.064 0.000 2.084 20 Q HA -0.176 4.122 4.340 -0.069 0.000 0.202 20 Q C 1.661 177.584 176.000 -0.129 0.000 0.978 20 Q CA 2.236 57.958 55.803 -0.136 0.000 0.844 20 Q CB -0.473 28.161 28.738 -0.173 0.000 0.898 20 Q HN 0.442 nan 8.270 nan 0.000 0.426 21 D N -0.465 119.870 120.400 -0.109 0.000 2.144 21 D HA -0.139 4.460 4.640 -0.069 0.000 0.199 21 D C 1.668 177.917 176.300 -0.085 0.000 0.984 21 D CA 0.765 54.714 54.000 -0.084 0.000 0.834 21 D CB -0.168 40.591 40.800 -0.070 0.000 0.955 21 D HN 0.256 nan 8.370 nan 0.000 0.465 22 L N 0.675 121.826 121.223 -0.119 0.000 2.109 22 L HA 0.055 4.354 4.340 -0.069 0.000 0.207 22 L C 2.015 178.825 176.870 -0.100 0.000 1.086 22 L CA 1.404 56.175 54.840 -0.116 0.000 0.760 22 L CB -0.843 41.094 42.059 -0.204 0.000 0.910 22 L HN -0.047 nan 8.230 nan 0.000 0.437 23 A N -0.904 121.785 122.820 -0.219 0.000 1.930 23 A HA -0.137 4.141 4.320 -0.069 0.000 0.217 23 A C 2.138 179.690 177.584 -0.052 0.000 1.175 23 A CA 1.497 53.428 52.037 -0.176 0.000 0.627 23 A CB -0.839 18.025 19.000 -0.227 0.000 0.815 23 A HN 0.400 nan 8.150 nan 0.000 0.443 24 L N -0.190 120.994 121.223 -0.066 0.000 2.353 24 L HA -0.044 4.255 4.340 -0.069 0.000 0.220 24 L C 2.092 178.928 176.870 -0.056 0.000 1.133 24 L CA 1.877 56.685 54.840 -0.053 0.000 0.798 24 L CB -0.404 41.620 42.059 -0.058 0.000 0.922 24 L HN 0.461 nan 8.230 nan 0.000 0.445 25 K N -1.925 118.442 120.400 -0.055 0.000 2.487 25 K HA -0.045 4.234 4.320 -0.069 0.000 0.192 25 K C 0.360 176.750 176.600 -0.351 0.000 1.027 25 K CA 0.526 56.718 56.287 -0.159 0.000 1.054 25 K CB 0.065 32.478 32.500 -0.145 0.000 0.824 25 K HN 0.431 nan 8.250 nan 0.000 0.510 26 H N -1.668 117.351 119.070 -0.085 0.000 2.767 26 H HA 0.239 4.753 4.556 -0.070 0.000 0.260 26 H C 0.328 175.617 175.328 -0.064 0.000 1.172 26 H CA 0.392 56.395 56.048 -0.075 0.000 1.048 26 H CB 1.593 31.299 29.762 -0.093 0.000 1.697 26 H HN 0.329 nan 8.280 nan 0.000 0.606 27 G N 1.337 110.136 108.800 -0.002 0.000 2.136 27 G HA2 -0.227 3.692 3.960 -0.069 0.000 0.242 27 G HA3 -0.227 3.692 3.960 -0.069 0.000 0.242 27 G C -0.622 174.273 174.900 -0.009 0.000 0.989 27 G CA -0.292 44.803 45.100 -0.009 0.000 0.682 27 G HN 0.180 nan 8.290 nan 0.000 0.522 28 I N 1.046 121.608 120.570 -0.014 0.000 2.328 28 I HA 0.417 4.546 4.170 -0.069 0.000 0.287 28 I C 0.541 176.635 176.117 -0.039 0.000 1.012 28 I CA -1.251 60.032 61.300 -0.029 0.000 1.195 28 I CB 0.327 38.299 38.000 -0.048 0.000 1.350 28 I HN -0.230 nan 8.210 nan 0.000 0.464 29 N N 3.281 121.963 118.700 -0.030 0.000 2.446 29 N HA -0.035 4.664 4.740 -0.069 0.000 0.179 29 N C -0.036 175.454 175.510 -0.034 0.000 1.054 29 N CA 0.799 53.832 53.050 -0.028 0.000 0.905 29 N CB 0.408 38.886 38.487 -0.015 0.000 0.973 29 N HN 0.559 nan 8.380 nan 0.000 0.448 30 D N -0.189 120.185 120.400 -0.043 0.000 2.738 30 D HA 0.103 4.702 4.640 -0.069 0.000 0.218 30 D C 0.820 177.064 176.300 -0.094 0.000 1.345 30 D CA -0.280 53.685 54.000 -0.058 0.000 0.943 30 D CB 1.125 41.926 40.800 0.002 0.000 1.514 30 D HN -0.568 nan 8.370 nan 0.000 0.585 31 I N -0.263 120.168 120.570 -0.232 0.000 3.291 31 I HA 0.267 4.396 4.170 -0.069 0.000 0.279 31 I C 0.473 176.486 176.117 -0.174 0.000 1.294 31 I CA 0.486 61.649 61.300 -0.227 0.000 1.428 31 I CB -0.209 37.657 38.000 -0.224 0.000 1.070 31 I HN -0.236 nan 8.210 nan 0.000 0.478 32 F N 1.930 121.908 119.950 0.046 0.000 2.837 32 F HA 0.521 5.007 4.527 -0.068 0.000 0.298 32 F C 0.336 176.147 175.800 0.018 0.000 1.161 32 F CA -0.607 57.410 58.000 0.029 0.000 1.353 32 F CB -0.436 38.592 39.000 0.046 0.000 0.951 32 F HN 0.193 nan 8.300 nan 0.000 0.508 33 Q N 0.038 119.928 119.800 0.151 0.000 2.426 33 Q HA 0.061 4.360 4.340 -0.069 0.000 0.278 33 Q C -0.390 175.639 176.000 0.048 0.000 1.007 33 Q CA -0.434 55.423 55.803 0.090 0.000 0.850 33 Q CB 1.742 30.527 28.738 0.078 0.000 1.427 33 Q HN -0.554 nan 8.270 nan 0.000 0.391 34 D N 1.012 121.431 120.400 0.032 0.000 2.882 34 D HA -0.147 4.452 4.640 -0.069 0.000 0.229 34 D C -0.356 175.947 176.300 0.005 0.000 1.167 34 D CA 0.461 54.469 54.000 0.013 0.000 0.759 34 D CB -0.154 40.651 40.800 0.007 0.000 1.088 34 D HN 0.370 nan 8.370 nan 0.000 0.425 35 N N -2.579 116.126 118.700 0.008 0.000 2.818 35 N HA -0.123 4.576 4.740 -0.069 0.000 0.250 35 N C 0.986 176.499 175.510 0.004 0.000 1.108 35 N CA -0.187 52.856 53.050 -0.011 0.000 0.745 35 N CB -0.424 38.044 38.487 -0.033 0.000 1.104 35 N HN 0.414 nan 8.380 nan 0.000 0.557 36 G N 0.484 109.296 108.800 0.020 0.000 2.672 36 G HA2 -0.281 3.638 3.960 -0.069 0.000 0.218 36 G HA3 -0.281 3.638 3.960 -0.069 0.000 0.218 36 G C 1.614 176.548 174.900 0.058 0.000 1.238 36 G CA 1.914 47.025 45.100 0.018 0.000 0.791 36 G HN 0.539 nan 8.290 nan 0.000 0.606 37 G N 0.695 109.562 108.800 0.112 0.000 2.553 37 G HA2 -0.279 3.640 3.960 -0.069 0.000 0.218 37 G HA3 -0.279 3.640 3.960 -0.069 0.000 0.218 37 G C 1.852 176.854 174.900 0.170 0.000 1.195 37 G CA 1.448 46.697 45.100 0.249 0.000 0.779 37 G HN 0.527 nan 8.290 nan 0.000 0.577 38 K N -0.432 119.986 120.400 0.030 0.000 2.103 38 K HA -0.015 4.263 4.320 -0.069 0.000 0.207 38 K C 2.363 179.032 176.600 0.115 0.000 1.048 38 K CA 1.000 57.281 56.287 -0.010 0.000 0.930 38 K CB -0.241 32.061 32.500 -0.331 0.000 0.716 38 K HN 0.291 nan 8.250 nan 0.000 0.444 39 L N 0.812 122.069 121.223 0.056 0.000 2.217 39 L HA -0.052 4.247 4.340 -0.069 0.000 0.211 39 L C 1.875 178.749 176.870 0.007 0.000 1.107 39 L CA 0.962 55.825 54.840 0.038 0.000 0.783 39 L CB -0.212 41.851 42.059 0.007 0.000 0.919 39 L HN 0.056 nan 8.230 nan 0.000 0.442 40 L N -0.440 120.782 121.223 -0.002 0.000 1.989 40 L HA -0.262 4.037 4.340 -0.069 0.000 0.211 40 L C 2.524 179.340 176.870 -0.090 0.000 1.071 40 L CA 1.889 56.668 54.840 -0.102 0.000 0.749 40 L CB -0.752 41.191 42.059 -0.194 0.000 0.890 40 L HN 0.395 nan 8.230 nan 0.000 0.431 41 Q N -1.188 118.617 119.800 0.008 0.000 2.047 41 Q HA -0.282 4.017 4.340 -0.069 0.000 0.211 41 Q C 2.125 178.083 176.000 -0.069 0.000 1.005 41 Q CA 2.704 58.505 55.803 -0.003 0.000 0.866 41 Q CB -0.478 28.320 28.738 0.100 0.000 0.938 41 Q HN 0.467 nan 8.270 nan 0.000 0.414 42 V N 0.946 120.842 119.914 -0.029 0.000 2.392 42 V HA -0.277 3.802 4.120 -0.069 0.000 0.249 42 V C 2.214 178.254 176.094 -0.090 0.000 1.059 42 V CA 1.504 63.761 62.300 -0.071 0.000 1.051 42 V CB -0.531 31.283 31.823 -0.016 0.000 0.658 42 V HN 0.346 nan 8.190 nan 0.000 0.455 43 L N -0.777 120.397 121.223 -0.081 0.000 1.976 43 L HA -0.176 4.122 4.340 -0.069 0.000 0.209 43 L C 2.425 179.231 176.870 -0.106 0.000 1.071 43 L CA 1.730 56.519 54.840 -0.085 0.000 0.746 43 L CB -0.577 41.434 42.059 -0.080 0.000 0.890 43 L HN 0.281 nan 8.230 nan 0.000 0.432 44 L N -0.489 120.639 121.223 -0.159 0.000 2.127 44 L HA -0.259 4.040 4.340 -0.069 0.000 0.211 44 L C 2.413 179.221 176.870 -0.102 0.000 1.089 44 L CA 1.264 56.015 54.840 -0.150 0.000 0.757 44 L CB -0.505 41.438 42.059 -0.194 0.000 0.899 44 L HN 0.290 nan 8.230 nan 0.000 0.434 45 I N -0.077 120.420 120.570 -0.122 0.000 2.130 45 I HA -0.234 3.895 4.170 -0.069 0.000 0.234 45 I C 2.658 178.727 176.117 -0.079 0.000 1.067 45 I CA 1.962 63.187 61.300 -0.124 0.000 1.339 45 I CB -0.720 37.139 38.000 -0.236 0.000 1.073 45 I HN 0.345 nan 8.210 nan 0.000 0.405 46 T N -0.854 113.648 114.554 -0.088 0.000 3.098 46 T HA 0.041 4.350 4.350 -0.069 0.000 0.266 46 T C 1.490 176.160 174.700 -0.049 0.000 1.145 46 T CA 0.551 62.610 62.100 -0.068 0.000 1.092 46 T CB -0.541 68.269 68.868 -0.097 0.000 0.908 46 T HN 0.658 nan 8.240 nan 0.000 0.526 47 G N 1.194 109.969 108.800 -0.042 0.000 2.273 47 G HA2 -0.214 3.704 3.960 -0.069 0.000 0.280 47 G HA3 -0.214 3.704 3.960 -0.069 0.000 0.280 47 G C -0.120 174.777 174.900 -0.006 0.000 1.047 47 G CA 0.354 45.445 45.100 -0.015 0.000 0.869 47 G HN 0.646 nan 8.290 nan 0.000 0.502 48 L N -0.501 120.710 121.223 -0.019 0.000 2.431 48 L HA 0.747 5.045 4.340 -0.069 0.000 0.260 48 L C 0.658 177.543 176.870 0.024 0.000 1.098 48 L CA -0.599 54.239 54.840 -0.003 0.000 0.800 48 L CB 1.658 43.693 42.059 -0.039 0.000 1.210 48 L HN 0.213 nan 8.230 nan 0.000 0.465 49 T N 0.395 114.973 114.554 0.039 0.000 2.886 49 T HA 0.407 4.715 4.350 -0.069 0.000 0.292 49 T C -0.623 174.098 174.700 0.035 0.000 1.012 49 T CA -0.578 61.547 62.100 0.041 0.000 0.982 49 T CB 1.857 70.746 68.868 0.036 0.000 1.018 49 T HN 0.372 nan 8.240 nan 0.000 0.451 50 V N 2.886 122.816 119.914 0.026 0.000 2.432 50 V HA 0.326 4.405 4.120 -0.069 0.000 0.275 50 V C -0.210 175.889 176.094 0.007 0.000 1.043 50 V CA -0.861 61.448 62.300 0.015 0.000 0.925 50 V CB 0.207 32.035 31.823 0.007 0.000 0.985 50 V HN 0.204 nan 8.190 nan 0.000 0.466 51 L N 7.522 128.748 121.223 0.006 0.000 2.275 51 L HA 0.633 4.931 4.340 -0.069 0.000 0.288 51 L C -1.315 175.552 176.870 -0.005 0.000 1.046 51 L CA -1.494 53.346 54.840 -0.000 0.000 0.805 51 L CB 1.335 43.395 42.059 0.002 0.000 1.193 51 L HN 0.264 nan 8.230 nan 0.000 0.426 52 P HA -0.080 nan 4.420 nan 0.000 0.268 52 P C 0.587 177.882 177.300 -0.009 0.000 1.189 52 P CA 0.536 63.630 63.100 -0.011 0.000 0.771 52 P CB 0.493 32.185 31.700 -0.013 0.000 0.822 53 G N 1.512 110.307 108.800 -0.009 0.000 2.198 53 G HA2 -0.271 3.648 3.960 -0.069 0.000 0.260 53 G HA3 -0.271 3.648 3.960 -0.069 0.000 0.260 53 G C 0.301 175.196 174.900 -0.008 0.000 1.025 53 G CA 0.372 45.467 45.100 -0.008 0.000 0.769 53 G HN 0.953 nan 8.290 nan 0.000 0.507 54 R N -0.370 120.125 120.500 -0.009 0.000 2.582 54 R HA 0.533 4.832 4.340 -0.069 0.000 0.271 54 R C -0.266 176.027 176.300 -0.011 0.000 1.078 54 R CA -0.385 55.709 56.100 -0.010 0.000 1.127 54 R CB 0.941 31.235 30.300 -0.010 0.000 1.038 54 R HN 0.325 nan 8.270 nan 0.000 0.500 55 E N 1.671 121.863 120.200 -0.014 0.000 2.026 55 E HA 0.221 4.530 4.350 -0.069 0.000 0.253 55 E C 0.290 176.878 176.600 -0.020 0.000 1.056 55 E CA 0.052 56.444 56.400 -0.014 0.000 0.927 55 E CB 0.958 30.649 29.700 -0.015 0.000 1.172 55 E HN 0.945 nan 8.360 nan 0.000 0.445 56 G N 3.915 112.705 108.800 -0.016 0.000 2.742 56 G HA2 -0.282 3.637 3.960 -0.069 0.000 0.255 56 G HA3 -0.282 3.637 3.960 -0.069 0.000 0.255 56 G C -0.058 174.823 174.900 -0.031 0.000 1.322 56 G CA -0.609 44.478 45.100 -0.022 0.000 0.967 56 G HN 0.350 nan 8.290 nan 0.000 0.556 57 N N 2.821 121.490 118.700 -0.053 0.000 2.813 57 N HA 0.319 5.018 4.740 -0.069 0.000 0.282 57 N C -1.581 173.884 175.510 -0.076 0.000 1.748 57 N CA -0.389 52.627 53.050 -0.058 0.000 0.860 57 N CB 0.320 38.767 38.487 -0.067 0.000 1.204 57 N HN 0.233 nan 8.380 nan 0.000 0.490 58 D N -0.587 119.783 120.400 -0.050 0.000 2.629 58 D HA 0.612 5.211 4.640 -0.069 0.000 0.250 58 D C -0.527 175.776 176.300 0.005 0.000 1.126 58 D CA -0.755 53.224 54.000 -0.035 0.000 0.852 58 D CB 1.490 42.263 40.800 -0.044 0.000 1.335 58 D HN 0.103 nan 8.370 nan 0.000 0.518 59 A N 1.258 124.101 122.820 0.039 0.000 2.288 59 A HA 0.838 5.117 4.320 -0.069 0.000 0.328 59 A C -0.121 177.550 177.584 0.146 0.000 1.123 59 A CA -0.634 51.444 52.037 0.067 0.000 0.861 59 A CB 1.492 20.519 19.000 0.044 0.000 1.272 59 A HN 0.899 nan 8.150 nan 0.000 0.490 60 V N -1.109 118.886 119.914 0.135 0.000 3.040 60 V HA 0.773 4.852 4.120 -0.069 0.000 0.312 60 V C -0.902 175.297 176.094 0.176 0.000 1.115 60 V CA -0.749 61.653 62.300 0.170 0.000 0.998 60 V CB 1.815 33.685 31.823 0.079 0.000 1.042 60 V HN 1.009 nan 8.190 nan 0.000 0.433 61 D N 1.046 121.576 120.400 0.217 0.000 2.487 61 D HA 0.296 4.895 4.640 -0.069 0.000 0.262 61 D C 0.396 176.755 176.300 0.097 0.000 1.130 61 D CA -0.864 53.236 54.000 0.167 0.000 1.038 61 D CB 0.428 41.374 40.800 0.244 0.000 1.142 61 D HN 0.409 nan 8.370 nan 0.000 0.575 62 N N -1.002 117.742 118.700 0.074 0.000 2.696 62 N HA 0.055 4.753 4.740 -0.069 0.000 0.196 62 N C 0.373 175.909 175.510 0.043 0.000 1.220 62 N CA 0.850 53.929 53.050 0.049 0.000 0.940 62 N CB -0.145 38.365 38.487 0.039 0.000 0.999 62 N HN 0.533 nan 8.380 nan 0.000 0.447 63 A N -1.617 121.235 122.820 0.053 0.000 2.603 63 A HA 0.583 4.861 4.320 -0.069 0.000 0.277 63 A C 1.387 178.984 177.584 0.022 0.000 1.158 63 A CA 0.208 52.267 52.037 0.036 0.000 0.962 63 A CB -0.014 19.009 19.000 0.040 0.000 1.189 63 A HN 0.159 nan 8.150 nan 0.000 0.552 64 G N -0.416 108.399 108.800 0.025 0.000 2.184 64 G HA2 -0.288 3.631 3.960 -0.069 0.000 0.264 64 G HA3 -0.288 3.631 3.960 -0.069 0.000 0.264 64 G C 0.172 175.057 174.900 -0.026 0.000 0.975 64 G CA 0.421 45.524 45.100 0.005 0.000 0.642 64 G HN 0.613 nan 8.290 nan 0.000 0.536 65 Q N 0.830 120.604 119.800 -0.042 0.000 2.263 65 Q HA 0.328 4.626 4.340 -0.069 0.000 0.270 65 Q C 0.418 176.263 176.000 -0.259 0.000 1.104 65 Q CA 0.143 55.834 55.803 -0.186 0.000 0.909 65 Q CB 0.569 29.155 28.738 -0.254 0.000 1.214 65 Q HN 0.625 nan 8.270 nan 0.000 0.400 66 E N 2.801 122.864 120.200 -0.229 0.000 2.338 66 E HA 0.133 4.441 4.350 -0.069 0.000 0.272 66 E C -1.316 175.146 176.600 -0.230 0.000 1.029 66 E CA -0.092 56.227 56.400 -0.134 0.000 0.872 66 E CB 0.558 30.220 29.700 -0.064 0.000 1.015 66 E HN 0.380 nan 8.360 nan 0.000 0.417 67 Y N 1.855 122.163 120.300 0.014 0.000 2.633 67 Y HA 0.379 4.955 4.550 0.045 0.000 0.339 67 Y C -0.492 175.365 175.900 -0.071 0.000 1.045 67 Y CA -1.014 57.095 58.100 0.014 0.000 1.098 67 Y CB 1.945 40.417 38.460 0.019 0.000 1.296 67 Y HN 0.513 nan 8.280 nan 0.000 0.494 68 E N 1.008 121.238 120.200 0.050 0.000 2.199 68 E HA 0.597 4.906 4.350 -0.069 0.000 0.265 68 E C -2.191 174.189 176.600 -0.367 0.000 0.882 68 E CA -0.491 55.711 56.400 -0.330 0.000 0.759 68 E CB 0.932 30.106 29.700 -0.876 0.000 1.148 68 E HN 0.423 nan 8.360 nan 0.000 0.412 69 L N 4.481 125.507 121.223 -0.328 0.000 2.333 69 L HA 0.527 4.826 4.340 -0.069 0.000 0.280 69 L C -0.400 176.285 176.870 -0.309 0.000 1.004 69 L CA -0.689 53.987 54.840 -0.274 0.000 0.820 69 L CB 1.314 43.294 42.059 -0.132 0.000 1.247 69 L HN 0.369 nan 8.230 nan 0.000 0.416 70 K N 1.413 121.592 120.400 -0.368 0.000 2.208 70 K HA 0.760 5.039 4.320 -0.069 0.000 0.247 70 K C -0.703 175.975 176.600 0.130 0.000 0.953 70 K CA -0.613 55.554 56.287 -0.199 0.000 0.837 70 K CB 2.363 34.604 32.500 -0.432 0.000 1.131 70 K HN 0.463 nan 8.250 nan 0.000 0.431 71 S N 0.987 116.862 115.700 0.292 0.000 2.570 71 S HA 0.783 5.212 4.470 -0.069 0.000 0.286 71 S C -1.295 173.525 174.600 0.368 0.000 1.099 71 S CA -0.773 57.655 58.200 0.380 0.000 0.913 71 S CB 1.053 64.359 63.200 0.176 0.000 1.085 71 S HN 0.576 nan 8.310 nan 0.000 0.480 72 I N 2.747 123.517 120.570 0.333 0.000 2.787 72 I HA 0.404 4.533 4.170 -0.069 0.000 0.294 72 I C -1.727 174.459 176.117 0.116 0.000 1.365 72 I CA -0.574 60.776 61.300 0.083 0.000 1.029 72 I CB 1.948 39.759 38.000 -0.316 0.000 1.313 72 I HN 0.603 nan 8.210 nan 0.000 0.431 73 N N 7.686 126.403 118.700 0.029 0.000 2.767 73 N HA 0.195 4.894 4.740 -0.069 0.000 0.238 73 N C 0.779 176.305 175.510 0.026 0.000 1.083 73 N CA -0.347 52.735 53.050 0.053 0.000 0.964 73 N CB 0.508 39.002 38.487 0.013 0.000 1.252 73 N HN 0.626 nan 8.380 nan 0.000 0.512 74 I N 1.384 121.983 120.570 0.047 0.000 2.597 74 I HA -0.217 3.912 4.170 -0.069 0.000 0.262 74 I C 0.871 177.000 176.117 0.021 0.000 1.194 74 I CA 1.093 62.405 61.300 0.021 0.000 1.437 74 I CB -0.605 37.426 38.000 0.052 0.000 1.096 74 I HN 0.457 nan 8.210 nan 0.000 0.451 75 D N -0.453 119.966 120.400 0.031 0.000 2.340 75 D HA 0.026 4.624 4.640 -0.069 0.000 0.220 75 D C 1.351 177.657 176.300 0.010 0.000 1.039 75 D CA 0.384 54.398 54.000 0.024 0.000 0.866 75 D CB 0.276 41.095 40.800 0.032 0.000 0.913 75 D HN 0.404 nan 8.370 nan 0.000 0.523 76 L N -4.424 116.800 121.223 0.001 0.000 3.927 76 L HA 0.389 4.687 4.340 -0.069 0.000 0.374 76 L C -0.320 176.541 176.870 -0.014 0.000 1.168 76 L CA -0.204 54.632 54.840 -0.005 0.000 1.318 76 L CB -0.008 42.048 42.059 -0.006 0.000 1.640 76 L HN -0.185 nan 8.230 nan 0.000 0.634 77 T N -2.119 112.420 114.554 -0.024 0.000 2.956 77 T HA 0.518 4.826 4.350 -0.069 0.000 0.312 77 T C -0.271 174.397 174.700 -0.053 0.000 1.151 77 T CA -0.553 61.526 62.100 -0.035 0.000 1.024 77 T CB 2.208 71.050 68.868 -0.043 0.000 1.140 77 T HN 0.123 nan 8.240 nan 0.000 0.473 78 K N 0.753 121.128 120.400 -0.041 0.000 2.832 78 K HA 0.500 4.778 4.320 -0.069 0.000 0.211 78 K C 0.199 176.772 176.600 -0.045 0.000 1.112 78 K CA -0.529 55.731 56.287 -0.045 0.000 1.108 78 K CB 0.758 33.253 32.500 -0.009 0.000 0.899 78 K HN 0.900 nan 8.250 nan 0.000 0.464 79 G N 0.556 109.304 108.800 -0.085 0.000 2.752 79 G HA2 0.350 4.269 3.960 -0.069 0.000 0.298 79 G HA3 0.350 4.269 3.960 -0.069 0.000 0.298 79 G C -1.150 173.737 174.900 -0.022 0.000 1.434 79 G CA -0.777 44.310 45.100 -0.021 0.000 1.004 79 G HN -0.004 nan 8.290 nan 0.000 0.560 80 F N 1.223 121.277 119.950 0.173 0.000 2.459 80 F HA 0.470 4.961 4.527 -0.060 0.000 0.346 80 F C 1.337 177.235 175.800 0.163 0.000 1.128 80 F CA 0.324 58.459 58.000 0.226 0.000 1.268 80 F CB 1.365 40.627 39.000 0.437 0.000 1.161 80 F HN 0.282 nan 8.300 nan 0.000 0.583 81 S N 0.147 116.035 115.700 0.315 0.000 2.646 81 S HA 0.415 4.844 4.470 -0.069 0.000 0.276 81 S C 0.738 175.464 174.600 0.210 0.000 1.222 81 S CA -0.171 58.133 58.200 0.173 0.000 1.014 81 S CB 1.551 64.799 63.200 0.080 0.000 0.991 81 S HN 0.814 nan 8.310 nan 0.000 0.533 82 T N -1.229 113.411 114.554 0.143 0.000 3.447 82 T HA 0.303 4.612 4.350 -0.069 0.000 0.218 82 T C -0.118 174.693 174.700 0.186 0.000 0.972 82 T CA -0.120 62.101 62.100 0.201 0.000 1.264 82 T CB -0.143 68.836 68.868 0.184 0.000 1.284 82 T HN 0.642 nan 8.240 nan 0.000 0.361 83 H N -0.518 118.549 119.070 -0.004 0.000 3.038 83 H HA 0.323 4.839 4.556 -0.067 0.000 0.362 83 H C -0.085 175.257 175.328 0.023 0.000 1.167 83 H CA -0.324 55.738 56.048 0.024 0.000 1.197 83 H CB 2.033 31.816 29.762 0.035 0.000 1.840 83 H HN 0.500 nan 8.280 nan 0.000 0.540 84 H N 1.923 120.854 119.070 -0.233 0.000 2.456 84 H HA 0.003 4.518 4.556 -0.069 0.000 0.296 84 H C 0.041 175.281 175.328 -0.146 0.000 1.079 84 H CA 1.044 57.005 56.048 -0.146 0.000 1.322 84 H CB 0.461 30.165 29.762 -0.096 0.000 1.388 84 H HN 0.393 nan 8.280 nan 0.000 0.538 85 H N -0.058 119.124 119.070 0.187 0.000 2.380 85 H HA 0.081 4.595 4.556 -0.070 0.000 0.231 85 H C -0.752 174.749 175.328 0.287 0.000 1.415 85 H CA -0.613 55.575 56.048 0.233 0.000 1.433 85 H CB 0.319 30.186 29.762 0.176 0.000 1.544 85 H HN 0.229 nan 8.280 nan 0.000 0.503 86 M N 3.354 123.047 119.600 0.155 0.000 2.249 86 M HA 0.051 4.490 4.480 -0.069 0.000 0.340 86 M C -0.009 176.214 176.300 -0.128 0.000 1.166 86 M CA 0.442 55.718 55.300 -0.039 0.000 1.115 86 M CB -0.045 32.413 32.600 -0.235 0.000 1.606 86 M HN 0.735 nan 8.290 nan 0.000 0.448 87 N N 2.940 121.484 118.700 -0.260 0.000 3.355 87 N HA 0.487 5.186 4.740 -0.069 0.000 0.238 87 N C -2.971 172.224 175.510 -0.524 0.000 1.466 87 N CA -1.203 51.479 53.050 -0.614 0.000 0.882 87 N CB 0.483 38.564 38.487 -0.677 0.000 1.406 87 N HN 0.219 nan 8.380 nan 0.000 0.500 88 P HA -0.050 nan 4.420 nan 0.000 0.220 88 P C 1.102 178.259 177.300 -0.238 0.000 1.148 88 P CA 0.791 63.662 63.100 -0.382 0.000 0.803 88 P CB 0.251 31.708 31.700 -0.405 0.000 0.782 89 V N -0.248 119.505 119.914 -0.268 0.000 2.307 89 V HA -0.214 3.865 4.120 -0.069 0.000 0.245 89 V C 2.326 178.331 176.094 -0.149 0.000 1.045 89 V CA 1.528 63.730 62.300 -0.162 0.000 1.024 89 V CB -0.986 30.753 31.823 -0.140 0.000 0.651 89 V HN 0.040 nan 8.190 nan 0.000 0.449 90 I N -0.027 120.427 120.570 -0.193 0.000 2.090 90 I HA -0.224 3.905 4.170 -0.069 0.000 0.236 90 I C 2.459 178.508 176.117 -0.114 0.000 1.064 90 I CA 1.960 63.146 61.300 -0.190 0.000 1.324 90 I CB -1.014 36.812 38.000 -0.289 0.000 1.044 90 I HN 0.233 nan 8.210 nan 0.000 0.399 91 I N 1.416 121.930 120.570 -0.093 0.000 2.181 91 I HA -0.322 3.807 4.170 -0.069 0.000 0.247 91 I C 2.329 178.336 176.117 -0.184 0.000 1.081 91 I CA 1.715 62.955 61.300 -0.101 0.000 1.340 91 I CB -0.470 37.509 38.000 -0.035 0.000 1.036 91 I HN 0.210 nan 8.210 nan 0.000 0.417 92 A N -0.366 122.378 122.820 -0.127 0.000 2.258 92 A HA -0.065 4.214 4.320 -0.069 0.000 0.206 92 A C 1.897 179.433 177.584 -0.080 0.000 1.222 92 A CA 0.914 52.889 52.037 -0.104 0.000 0.822 92 A CB -0.352 18.608 19.000 -0.067 0.000 0.804 92 A HN 0.406 nan 8.150 nan 0.000 0.483 93 K N -3.152 117.205 120.400 -0.072 0.000 2.477 93 K HA 0.260 4.539 4.320 -0.069 0.000 0.208 93 K C 1.297 177.907 176.600 0.015 0.000 1.117 93 K CA 0.635 56.902 56.287 -0.033 0.000 1.039 93 K CB 0.464 32.943 32.500 -0.036 0.000 0.937 93 K HN 0.502 nan 8.250 nan 0.000 0.570 94 Y N 1.378 121.678 120.300 -0.000 0.000 2.447 94 Y HA 0.020 4.529 4.550 -0.069 0.000 0.286 94 Y C 1.995 177.908 175.900 0.023 0.000 1.153 94 Y CA 0.772 58.964 58.100 0.153 0.000 1.241 94 Y CB -0.510 38.120 38.460 0.284 0.000 1.284 94 Y HN 0.049 nan 8.280 nan 0.000 0.520 95 R N 1.739 122.051 120.500 -0.314 0.000 2.332 95 R HA -0.246 4.053 4.340 -0.069 0.000 0.239 95 R C 1.529 177.807 176.300 -0.036 0.000 1.160 95 R CA 1.975 57.933 56.100 -0.237 0.000 1.020 95 R CB -0.887 29.213 30.300 -0.334 0.000 0.859 95 R HN 0.790 nan 8.270 nan 0.000 0.478 96 Q N 0.785 120.580 119.800 -0.009 0.000 2.354 96 Q HA 0.083 4.382 4.340 -0.069 0.000 0.203 96 Q C 0.757 176.782 176.000 0.040 0.000 0.933 96 Q CA 0.630 56.439 55.803 0.010 0.000 0.901 96 Q CB 0.417 29.152 28.738 -0.005 0.000 1.007 96 Q HN 0.309 nan 8.270 nan 0.000 0.495 97 V N -3.048 116.931 119.914 0.109 0.000 2.962 97 V HA 0.679 4.758 4.120 -0.069 0.000 0.313 97 V C -3.112 173.167 176.094 0.308 0.000 1.099 97 V CA -3.210 59.169 62.300 0.131 0.000 0.971 97 V CB 2.110 33.982 31.823 0.081 0.000 1.028 97 V HN -0.161 nan 8.190 nan 0.000 0.430 98 P HA 0.355 nan 4.420 nan 0.000 0.278 98 P C -1.563 176.175 177.300 0.730 0.000 1.238 98 P CA 0.197 63.576 63.100 0.464 0.000 0.794 98 P CB 0.351 32.295 31.700 0.407 0.000 0.955 99 W N 2.813 124.271 121.300 0.265 0.000 2.529 99 W HA 0.451 5.056 4.660 -0.092 0.000 0.321 99 W C -0.647 175.947 176.519 0.126 0.000 1.047 99 W CA -0.276 57.144 57.345 0.124 0.000 1.216 99 W CB 0.284 29.768 29.460 0.041 0.000 1.357 99 W HN 0.145 nan 8.180 nan 0.000 0.489 100 I N 3.286 123.923 120.570 0.112 0.000 2.437 100 I HA 0.419 4.548 4.170 -0.069 0.000 0.298 100 I C -0.672 175.413 176.117 -0.054 0.000 0.984 100 I CA -0.840 60.526 61.300 0.110 0.000 1.214 100 I CB 0.519 38.500 38.000 -0.032 0.000 1.365 100 I HN 0.055 nan 8.210 nan 0.000 0.469 101 F N 4.462 124.453 119.950 0.068 0.000 2.507 101 F HA 0.717 5.199 4.527 -0.074 0.000 0.328 101 F C 0.249 176.173 175.800 0.206 0.000 1.136 101 F CA -0.731 57.284 58.000 0.025 0.000 0.930 101 F CB 1.521 40.418 39.000 -0.172 0.000 1.166 101 F HN 0.448 nan 8.300 nan 0.000 0.436 102 A N 4.781 127.851 122.820 0.417 0.000 2.306 102 A HA 0.860 5.139 4.320 -0.069 0.000 0.314 102 A C -0.660 177.200 177.584 0.459 0.000 1.164 102 A CA -0.549 51.687 52.037 0.332 0.000 0.822 102 A CB 0.666 19.839 19.000 0.288 0.000 1.130 102 A HN 0.759 nan 8.150 nan 0.000 0.496 103 I N 1.303 122.011 120.570 0.229 0.000 2.509 103 I HA 0.491 4.620 4.170 -0.069 0.000 0.293 103 I C -1.313 174.821 176.117 0.029 0.000 1.020 103 I CA -0.404 61.052 61.300 0.260 0.000 1.088 103 I CB 1.846 40.008 38.000 0.270 0.000 1.267 103 I HN 0.693 nan 8.210 nan 0.000 0.430 104 Y N 3.943 124.314 120.300 0.118 0.000 2.576 104 Y HA 0.527 5.035 4.550 -0.070 0.000 0.346 104 Y C -0.214 175.721 175.900 0.058 0.000 1.018 104 Y CA -1.079 57.070 58.100 0.083 0.000 1.050 104 Y CB 1.754 40.253 38.460 0.065 0.000 1.280 104 Y HN 0.288 nan 8.280 nan 0.000 0.474 105 R N 1.723 122.356 120.500 0.221 0.000 2.505 105 R HA 0.481 4.780 4.340 -0.069 0.000 0.284 105 R C 0.297 176.671 176.300 0.123 0.000 1.324 105 R CA 0.187 56.366 56.100 0.131 0.000 1.432 105 R CB 0.681 31.036 30.300 0.092 0.000 1.107 105 R HN 1.002 nan 8.270 nan 0.000 0.587 106 G N 2.674 111.540 108.800 0.109 0.000 2.650 106 G HA2 -0.305 3.614 3.960 -0.069 0.000 0.264 106 G HA3 -0.305 3.614 3.960 -0.069 0.000 0.264 106 G C 0.104 175.050 174.900 0.075 0.000 1.263 106 G CA -0.020 45.119 45.100 0.064 0.000 0.960 106 G HN 0.576 nan 8.290 nan 0.000 0.548 107 I N -1.478 119.139 120.570 0.079 0.000 2.779 107 I HA 0.793 4.922 4.170 -0.069 0.000 0.294 107 I C 0.090 176.344 176.117 0.228 0.000 1.241 107 I CA -0.087 61.269 61.300 0.092 0.000 1.069 107 I CB 0.787 38.785 38.000 -0.003 0.000 1.772 107 I HN 1.522 nan 8.210 nan 0.000 0.582 108 A N 5.164 128.211 122.820 0.377 0.000 2.741 108 A HA 0.431 4.710 4.320 -0.069 0.000 0.298 108 A C -0.629 177.027 177.584 0.119 0.000 1.153 108 A CA -0.368 51.804 52.037 0.224 0.000 0.816 108 A CB 0.434 19.509 19.000 0.125 0.000 1.396 108 A HN 0.704 nan 8.150 nan 0.000 0.407 109 I N 1.768 122.248 120.570 -0.149 0.000 2.742 109 I HA 0.013 4.142 4.170 -0.069 0.000 0.287 109 I C 1.111 177.146 176.117 -0.137 0.000 1.186 109 I CA 0.743 61.695 61.300 -0.580 0.000 1.417 109 I CB 0.711 38.213 38.000 -0.830 0.000 1.377 109 I HN 0.878 nan 8.210 nan 0.000 0.556 110 E N 6.267 126.431 120.200 -0.060 0.000 2.389 110 E HA 0.341 4.650 4.350 -0.069 0.000 0.199 110 E C -0.011 176.665 176.600 0.127 0.000 0.978 110 E CA 0.366 56.807 56.400 0.069 0.000 0.912 110 E CB 0.460 30.202 29.700 0.069 0.000 0.907 110 E HN 0.781 nan 8.360 nan 0.000 0.494 111 A N 0.074 122.975 122.820 0.135 0.000 2.544 111 A HA 0.566 4.844 4.320 -0.069 0.000 0.291 111 A C -1.752 175.924 177.584 0.154 0.000 1.055 111 A CA -0.761 51.374 52.037 0.163 0.000 0.651 111 A CB 0.876 19.924 19.000 0.080 0.000 1.296 111 A HN 0.130 nan 8.150 nan 0.000 0.431 112 I N 0.898 121.505 120.570 0.061 0.000 2.560 112 I HA 0.344 4.473 4.170 -0.069 0.000 0.283 112 I C -1.466 174.637 176.117 -0.022 0.000 1.115 112 I CA -0.144 61.213 61.300 0.096 0.000 1.066 112 I CB 1.388 39.435 38.000 0.078 0.000 1.221 112 I HN 0.665 nan 8.210 nan 0.000 0.450 113 Y N 4.436 124.850 120.300 0.189 0.000 2.458 113 Y HA 0.646 5.152 4.550 -0.072 0.000 0.322 113 Y C 0.372 176.397 175.900 0.209 0.000 1.259 113 Y CA -0.503 57.685 58.100 0.147 0.000 1.302 113 Y CB 1.456 39.966 38.460 0.084 0.000 1.314 113 Y HN 0.454 nan 8.280 nan 0.000 0.509 114 R N 1.767 122.470 120.500 0.339 0.000 2.628 114 R HA 0.698 4.997 4.340 -0.069 0.000 0.288 114 R C -2.367 174.113 176.300 0.299 0.000 0.980 114 R CA -0.526 55.763 56.100 0.315 0.000 0.891 114 R CB 1.098 31.517 30.300 0.199 0.000 1.188 114 R HN 0.791 nan 8.270 nan 0.000 0.450 115 L N 3.001 124.443 121.223 0.366 0.000 2.386 115 L HA 0.465 4.764 4.340 -0.069 0.000 0.271 115 L C -0.330 176.691 176.870 0.251 0.000 0.993 115 L CA -1.009 53.993 54.840 0.270 0.000 0.819 115 L CB 2.295 44.500 42.059 0.245 0.000 1.294 115 L HN 0.620 nan 8.230 nan 0.000 0.414 116 E N 2.706 123.007 120.200 0.168 0.000 2.283 116 E HA 0.234 4.543 4.350 -0.069 0.000 0.271 116 E C -1.850 174.812 176.600 0.104 0.000 1.031 116 E CA -1.744 54.742 56.400 0.144 0.000 0.868 116 E CB 1.591 31.359 29.700 0.112 0.000 1.094 116 E HN 0.298 nan 8.360 nan 0.000 0.401 117 P HA -0.123 nan 4.420 nan 0.000 0.220 117 P C 0.342 177.701 177.300 0.098 0.000 1.144 117 P CA 1.306 64.475 63.100 0.115 0.000 0.800 117 P CB 0.341 32.105 31.700 0.105 0.000 0.772 118 K N 0.054 120.496 120.400 0.070 0.000 2.057 118 K HA -0.069 4.210 4.320 -0.069 0.000 0.207 118 K C 1.278 177.896 176.600 0.030 0.000 1.049 118 K CA 0.949 57.265 56.287 0.049 0.000 0.931 118 K CB -0.324 32.202 32.500 0.042 0.000 0.714 118 K HN 0.096 nan 8.250 nan 0.000 0.440 119 D N 0.547 120.965 120.400 0.030 0.000 2.117 119 D HA -0.147 4.451 4.640 -0.069 0.000 0.198 119 D C 1.907 178.212 176.300 0.008 0.000 0.982 119 D CA 1.240 55.245 54.000 0.009 0.000 0.828 119 D CB 0.026 40.846 40.800 0.034 0.000 0.967 119 D HN 0.286 nan 8.370 nan 0.000 0.464 120 L N 1.081 122.272 121.223 -0.052 0.000 2.395 120 L HA -0.054 4.245 4.340 -0.069 0.000 0.218 120 L C 2.261 178.855 176.870 -0.461 0.000 1.130 120 L CA 0.345 55.019 54.840 -0.277 0.000 0.826 120 L CB -0.197 41.576 42.059 -0.477 0.000 0.941 120 L HN -0.193 nan 8.230 nan 0.000 0.451 121 E N 0.685 120.798 120.200 -0.146 0.000 2.136 121 E HA -0.297 4.012 4.350 -0.069 0.000 0.202 121 E C 2.031 178.504 176.600 -0.213 0.000 1.019 121 E CA 1.421 57.788 56.400 -0.056 0.000 0.819 121 E CB -0.186 29.533 29.700 0.031 0.000 0.739 121 E HN 0.306 nan 8.360 nan 0.000 0.458 122 F N 0.351 120.084 119.950 -0.362 0.000 2.184 122 F HA -0.204 4.280 4.527 -0.072 0.000 0.301 122 F C 1.379 176.739 175.800 -0.733 0.000 1.076 122 F CA 0.531 58.243 58.000 -0.480 0.000 1.295 122 F CB -0.073 38.625 39.000 -0.504 0.000 1.026 122 F HN -0.152 nan 8.300 nan 0.000 0.494 123 Y N -1.586 118.143 120.300 -0.952 0.000 2.301 123 Y HA -0.088 4.418 4.550 -0.072 0.000 0.295 123 Y C 2.149 177.134 175.900 -1.525 0.000 1.119 123 Y CA 1.431 58.646 58.100 -1.474 0.000 1.162 123 Y CB -1.093 36.405 38.460 -1.603 0.000 1.046 123 Y HN 0.017 nan 8.280 nan 0.000 0.538 124 Y N 0.199 120.105 120.300 -0.657 0.000 2.293 124 Y HA -0.221 4.286 4.550 -0.073 0.000 0.291 124 Y C 2.338 178.108 175.900 -0.216 0.000 1.137 124 Y CA -0.427 57.477 58.100 -0.326 0.000 1.202 124 Y CB -0.453 37.932 38.460 -0.125 0.000 0.990 124 Y HN -0.243 nan 8.280 nan 0.000 0.537 125 D N 0.707 121.009 120.400 -0.165 0.000 2.117 125 D HA -0.070 4.528 4.640 -0.069 0.000 0.197 125 D C 1.573 177.785 176.300 -0.145 0.000 0.987 125 D CA 0.772 54.698 54.000 -0.124 0.000 0.829 125 D CB 0.267 40.965 40.800 -0.171 0.000 0.961 125 D HN 0.350 nan 8.370 nan 0.000 0.460 126 K N -0.077 120.117 120.400 -0.344 0.000 2.155 126 K HA -0.009 4.270 4.320 -0.069 0.000 0.203 126 K C 1.751 178.403 176.600 0.088 0.000 1.052 126 K CA 0.122 56.267 56.287 -0.236 0.000 0.948 126 K CB 0.020 32.240 32.500 -0.467 0.000 0.728 126 K HN 0.141 nan 8.250 nan 0.000 0.448 127 W N 1.416 122.740 121.300 0.039 0.000 2.453 127 W HA 0.037 4.654 4.660 -0.071 0.000 0.289 127 W C 1.709 178.322 176.519 0.157 0.000 1.215 127 W CA 0.258 57.663 57.345 0.100 0.000 1.297 127 W CB -0.682 28.845 29.460 0.111 0.000 1.113 127 W HN 0.165 nan 8.180 nan 0.000 0.551 128 E N 0.223 120.653 120.200 0.384 0.000 2.072 128 E HA -0.187 4.121 4.350 -0.069 0.000 0.191 128 E C 2.161 179.047 176.600 0.478 0.000 0.985 128 E CA 0.972 57.628 56.400 0.427 0.000 0.801 128 E CB -0.051 29.870 29.700 0.368 0.000 0.750 128 E HN 0.008 nan 8.360 nan 0.000 0.452 129 R N 1.387 122.061 120.500 0.290 0.000 2.115 129 R HA -0.224 4.074 4.340 -0.069 0.000 0.239 129 R C 2.267 178.705 176.300 0.230 0.000 1.133 129 R CA 2.180 58.402 56.100 0.204 0.000 0.935 129 R CB -0.139 30.219 30.300 0.097 0.000 0.853 129 R HN -0.060 nan 8.270 nan 0.000 0.433 130 K N -1.177 119.361 120.400 0.230 0.000 1.985 130 K HA -0.222 4.057 4.320 -0.069 0.000 0.210 130 K C 2.023 178.739 176.600 0.192 0.000 1.047 130 K CA 1.809 58.209 56.287 0.190 0.000 0.932 130 K CB -0.486 32.133 32.500 0.198 0.000 0.716 130 K HN 0.307 nan 8.250 nan 0.000 0.439 131 W N 0.707 122.030 121.300 0.038 0.000 2.325 131 W HA -0.265 4.357 4.660 -0.063 0.000 0.299 131 W C 1.513 177.881 176.519 -0.250 0.000 1.215 131 W CA 1.763 59.055 57.345 -0.088 0.000 1.244 131 W CB -0.355 29.043 29.460 -0.103 0.000 1.140 131 W HN 0.193 nan 8.180 nan 0.000 0.523 132 Y N -0.110 120.231 120.300 0.068 0.000 2.421 132 Y HA -0.154 4.353 4.550 -0.071 0.000 0.292 132 Y C 2.638 178.323 175.900 -0.359 0.000 1.136 132 Y CA 1.827 59.794 58.100 -0.220 0.000 1.255 132 Y CB -0.476 38.007 38.460 0.039 0.000 0.991 132 Y HN 0.036 nan 8.280 nan 0.000 0.552 133 S N -2.936 112.709 115.700 -0.092 0.000 2.578 133 S HA 0.053 4.482 4.470 -0.069 0.000 0.228 133 S C 1.190 175.714 174.600 -0.127 0.000 1.022 133 S CA 0.136 58.279 58.200 -0.095 0.000 0.967 133 S CB 0.146 63.340 63.200 -0.008 0.000 0.914 133 S HN 0.187 nan 8.310 nan 0.000 0.515 134 D N 2.406 122.711 120.400 -0.158 0.000 2.264 134 D HA 0.159 4.758 4.640 -0.069 0.000 0.208 134 D C 1.364 177.551 176.300 -0.189 0.000 0.966 134 D CA 1.594 55.517 54.000 -0.129 0.000 0.864 134 D CB -0.328 40.413 40.800 -0.098 0.000 0.933 134 D HN 0.649 nan 8.370 nan 0.000 0.499 135 G N -0.478 108.121 108.800 -0.335 0.000 2.181 135 G HA2 -0.215 3.704 3.960 -0.069 0.000 0.152 135 G HA3 -0.215 3.704 3.960 -0.069 0.000 0.152 135 G C -0.025 174.639 174.900 -0.394 0.000 1.026 135 G CA -0.070 44.863 45.100 -0.278 0.000 0.699 135 G HN 0.428 nan 8.290 nan 0.000 0.497 136 H N -1.418 117.127 119.070 -0.874 0.000 2.791 136 H HA -0.159 4.356 4.556 -0.070 0.000 0.302 136 H C 1.026 175.795 175.328 -0.931 0.000 1.198 136 H CA 1.534 56.522 56.048 -1.766 0.000 1.145 136 H CB -0.465 28.510 29.762 -1.311 0.000 1.385 136 H HN 0.557 nan 8.280 nan 0.000 0.409 137 K N 1.942 122.065 120.400 -0.462 0.000 2.248 137 K HA 0.126 4.405 4.320 -0.069 0.000 0.281 137 K C -0.452 176.300 176.600 0.254 0.000 1.054 137 K CA -0.528 55.739 56.287 -0.033 0.000 0.903 137 K CB 0.697 33.170 32.500 -0.046 0.000 1.077 137 K HN 0.129 nan 8.250 nan 0.000 0.474 138 D N 3.226 123.846 120.400 0.366 0.000 2.449 138 D HA 0.051 4.650 4.640 -0.069 0.000 0.236 138 D C 0.127 176.510 176.300 0.138 0.000 1.149 138 D CA 0.328 54.529 54.000 0.335 0.000 0.878 138 D CB 0.548 41.510 40.800 0.271 0.000 1.198 138 D HN 0.410 nan 8.370 nan 0.000 0.446 139 I N 2.083 122.691 120.570 0.063 0.000 2.312 139 I HA 0.100 4.229 4.170 -0.069 0.000 0.290 139 I C 0.473 176.524 176.117 -0.111 0.000 1.008 139 I CA -0.781 60.489 61.300 -0.050 0.000 1.226 139 I CB 0.772 38.687 38.000 -0.141 0.000 1.371 139 I HN 0.116 nan 8.210 nan 0.000 0.468 140 N N 6.533 125.165 118.700 -0.113 0.000 2.466 140 N HA -0.006 4.693 4.740 -0.069 0.000 0.263 140 N C 0.059 175.472 175.510 -0.162 0.000 1.178 140 N CA 0.369 53.345 53.050 -0.122 0.000 0.983 140 N CB -0.264 38.170 38.487 -0.089 0.000 1.331 140 N HN 0.560 nan 8.380 nan 0.000 0.500 141 N N 1.497 120.095 118.700 -0.170 0.000 2.699 141 N HA -0.121 4.577 4.740 -0.069 0.000 0.257 141 N C -2.735 172.682 175.510 -0.155 0.000 1.077 141 N CA 0.069 53.018 53.050 -0.168 0.000 0.702 141 N CB -0.505 37.853 38.487 -0.216 0.000 0.886 141 N HN 0.470 nan 8.380 nan 0.000 0.549 142 P HA 0.173 nan 4.420 nan 0.000 0.276 142 P C -0.276 176.972 177.300 -0.087 0.000 1.243 142 P CA -0.023 62.948 63.100 -0.215 0.000 0.768 142 P CB 0.634 31.981 31.700 -0.589 0.000 0.856 143 K N 3.162 123.574 120.400 0.019 0.000 2.098 143 K HA 0.461 4.740 4.320 -0.069 0.000 0.257 143 K C 0.248 176.881 176.600 0.055 0.000 0.999 143 K CA -0.525 55.806 56.287 0.074 0.000 0.924 143 K CB 0.854 33.395 32.500 0.069 0.000 1.028 143 K HN 0.439 nan 8.250 nan 0.000 0.466 144 I N 3.924 124.546 120.570 0.087 0.000 2.382 144 I HA 0.173 4.302 4.170 -0.069 0.000 0.286 144 I C -2.089 174.121 176.117 0.156 0.000 1.002 144 I CA -2.363 58.891 61.300 -0.078 0.000 1.135 144 I CB 2.017 39.998 38.000 -0.032 0.000 1.288 144 I HN 0.233 nan 8.210 nan 0.000 0.448 145 P HA -0.037 nan 4.420 nan 0.000 0.267 145 P C 1.086 178.528 177.300 0.236 0.000 1.205 145 P CA -0.038 63.172 63.100 0.184 0.000 0.765 145 P CB 1.310 33.129 31.700 0.198 0.000 0.828 146 V N 3.157 123.174 119.914 0.171 0.000 2.287 146 V HA -0.286 3.793 4.120 -0.069 0.000 0.248 146 V C 2.414 178.564 176.094 0.093 0.000 1.053 146 V CA 2.207 64.611 62.300 0.174 0.000 1.027 146 V CB -1.592 30.269 31.823 0.064 0.000 0.646 146 V HN 0.576 nan 8.190 nan 0.000 0.447 147 K N -0.368 120.078 120.400 0.077 0.000 2.089 147 K HA -0.321 3.958 4.320 -0.069 0.000 0.210 147 K C 2.219 178.850 176.600 0.052 0.000 1.048 147 K CA 2.452 58.759 56.287 0.035 0.000 0.926 147 K CB -0.679 31.852 32.500 0.053 0.000 0.714 147 K HN 0.669 nan 8.250 nan 0.000 0.448 148 Y N 1.210 121.532 120.300 0.037 0.000 2.181 148 Y HA -0.231 4.276 4.550 -0.073 0.000 0.288 148 Y C 1.967 177.892 175.900 0.042 0.000 1.146 148 Y CA 1.714 59.877 58.100 0.104 0.000 1.164 148 Y CB -0.143 38.409 38.460 0.153 0.000 0.982 148 Y HN -0.102 nan 8.280 nan 0.000 0.515 149 V N 0.518 120.494 119.914 0.104 0.000 2.307 149 V HA -0.364 3.715 4.120 -0.069 0.000 0.245 149 V C 2.342 178.184 176.094 -0.420 0.000 1.045 149 V CA 2.333 64.521 62.300 -0.186 0.000 1.024 149 V CB -0.632 30.980 31.823 -0.352 0.000 0.651 149 V HN 0.472 nan 8.190 nan 0.000 0.449 150 M N -0.531 118.768 119.600 -0.502 0.000 2.279 150 M HA -0.159 4.279 4.480 -0.069 0.000 0.264 150 M C 1.710 177.714 176.300 -0.493 0.000 1.062 150 M CA 1.609 56.408 55.300 -0.835 0.000 1.099 150 M CB -0.333 31.957 32.600 -0.517 0.000 1.394 150 M HN 0.414 nan 8.290 nan 0.000 0.426 151 E N -1.395 118.583 120.200 -0.371 0.000 2.474 151 E HA 0.025 4.334 4.350 -0.069 0.000 0.195 151 E C 0.656 176.871 176.600 -0.641 0.000 1.039 151 E CA 0.194 56.338 56.400 -0.426 0.000 0.881 151 E CB 0.377 29.831 29.700 -0.411 0.000 0.970 151 E HN 0.558 nan 8.360 nan 0.000 0.486 152 H N -0.923 117.929 119.070 -0.364 0.000 3.230 152 H HA 0.276 4.790 4.556 -0.070 0.000 0.259 152 H C 0.448 175.673 175.328 -0.172 0.000 1.195 152 H CA 0.117 55.962 56.048 -0.338 0.000 1.112 152 H CB 1.514 30.917 29.762 -0.598 0.000 1.638 152 H HN 0.075 nan 8.280 nan 0.000 0.624 153 G N 0.579 109.367 108.800 -0.020 0.000 2.816 153 G HA2 0.372 4.291 3.960 -0.069 0.000 0.288 153 G HA3 0.372 4.291 3.960 -0.069 0.000 0.288 153 G C -0.425 174.583 174.900 0.181 0.000 1.334 153 G CA -0.609 44.549 45.100 0.097 0.000 0.978 153 G HN 0.076 nan 8.290 nan 0.000 0.493 154 T N -1.605 113.059 114.554 0.183 0.000 2.806 154 T HA 0.505 4.814 4.350 -0.069 0.000 0.290 154 T C -0.016 174.758 174.700 0.123 0.000 0.966 154 T CA -0.580 61.604 62.100 0.140 0.000 1.060 154 T CB 1.636 70.558 68.868 0.091 0.000 0.927 154 T HN 0.461 nan 8.240 nan 0.000 0.485 155 K N 2.935 123.339 120.400 0.007 0.000 2.339 155 K HA 0.342 4.621 4.320 -0.069 0.000 0.286 155 K C 0.420 176.927 176.600 -0.155 0.000 1.050 155 K CA -0.442 55.673 56.287 -0.287 0.000 0.956 155 K CB 0.363 32.666 32.500 -0.330 0.000 0.990 155 K HN 0.702 nan 8.250 nan 0.000 0.475 156 I N 3.739 124.221 120.570 -0.147 0.000 4.035 156 I HA 0.068 4.197 4.170 -0.069 0.000 0.321 156 I C -0.264 175.862 176.117 0.014 0.000 1.289 156 I CA -0.182 61.096 61.300 -0.038 0.000 1.236 156 I CB 0.413 38.414 38.000 0.001 0.000 1.076 156 I HN 0.635 nan 8.210 nan 0.000 0.418 157 Y N 0.000 120.189 120.300 -0.184 0.000 2.660 157 Y HA 0.000 4.508 4.550 -0.071 0.000 0.201 157 Y CA 0.000 58.011 58.100 -0.149 0.000 1.940 157 Y CB 0.000 38.390 38.460 -0.117 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758