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 1ota_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAQGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 0.000 176.117 176.300 -0.306 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.222 0.000 0.988 1 M CB 0.000 32.442 32.600 -0.264 0.000 1.302 2 E N 3.350 123.366 120.200 -0.307 0.000 2.194 2 E HA 0.303 4.654 4.350 0.001 0.000 0.284 2 E C -1.202 175.239 176.600 -0.265 0.000 1.035 2 E CA -0.133 56.143 56.400 -0.207 0.000 0.836 2 E CB 0.568 30.169 29.700 -0.166 0.000 1.070 2 E HN 0.696 nan 8.360 nan 0.000 0.401 3 H N 0.697 119.746 119.070 -0.035 0.000 2.597 3 H HA 0.416 4.972 4.556 0.001 0.000 0.303 3 H C -0.562 174.761 175.328 -0.008 0.000 1.057 3 H CA -0.458 55.580 56.048 -0.017 0.000 1.261 3 H CB 0.780 30.538 29.762 -0.007 0.000 1.397 3 H HN 0.040 nan 8.280 nan 0.000 0.461 4 V N 2.007 121.972 119.914 0.086 0.000 2.733 4 V HA 0.617 4.738 4.120 0.001 0.000 0.306 4 V C -0.132 176.079 176.094 0.194 0.000 1.084 4 V CA -1.065 61.289 62.300 0.089 0.000 0.905 4 V CB 1.928 33.773 31.823 0.037 0.000 1.010 4 V HN 0.887 nan 8.190 nan 0.000 0.424 5 A N 3.737 126.626 122.820 0.115 0.000 2.310 5 A HA 0.754 5.075 4.320 0.001 0.000 0.299 5 A C -0.592 176.948 177.584 -0.074 0.000 1.147 5 A CA -0.375 51.720 52.037 0.098 0.000 0.818 5 A CB 0.398 19.422 19.000 0.039 0.000 1.096 5 A HN 0.867 nan 8.150 nan 0.000 0.495 6 F N 2.418 122.143 119.950 -0.376 0.000 2.608 6 F HA 0.372 4.902 4.527 0.005 0.000 0.380 6 F C 1.433 176.967 175.800 -0.443 0.000 1.083 6 F CA 1.674 59.191 58.000 -0.804 0.000 1.266 6 F CB 0.390 38.985 39.000 -0.676 0.000 1.076 6 F HN 1.201 nan 8.300 nan 0.000 0.574 7 G N 2.859 111.151 108.800 -0.848 0.000 2.176 7 G HA2 -0.274 3.687 3.960 0.001 0.000 0.253 7 G HA3 -0.274 3.687 3.960 0.001 0.000 0.253 7 G C 0.365 175.084 174.900 -0.301 0.000 0.979 7 G CA 0.119 44.882 45.100 -0.563 0.000 0.641 7 G HN 0.841 nan 8.290 nan 0.000 0.530 8 S N 0.423 115.973 115.700 -0.250 0.000 2.552 8 S HA 0.279 4.749 4.470 0.001 0.000 0.289 8 S C 1.361 175.904 174.600 -0.094 0.000 1.304 8 S CA 0.377 58.493 58.200 -0.140 0.000 1.063 8 S CB 1.152 64.275 63.200 -0.127 0.000 0.848 8 S HN 0.405 nan 8.310 nan 0.000 0.499 9 E N 1.864 122.031 120.200 -0.056 0.000 2.153 9 E HA -0.099 4.252 4.350 0.001 0.000 0.194 9 E C 0.156 176.752 176.600 -0.007 0.000 0.988 9 E CA 1.182 57.569 56.400 -0.022 0.000 0.811 9 E CB 0.032 29.722 29.700 -0.017 0.000 0.746 9 E HN 0.619 nan 8.360 nan 0.000 0.466 10 D N -0.913 119.474 120.400 -0.022 0.000 2.755 10 D HA 0.169 4.810 4.640 0.001 0.000 0.257 10 D C 0.926 177.208 176.300 -0.030 0.000 1.291 10 D CA -0.071 53.923 54.000 -0.010 0.000 0.836 10 D CB 0.207 41.004 40.800 -0.005 0.000 1.059 10 D HN 0.080 nan 8.370 nan 0.000 0.486 11 I N 1.219 121.751 120.570 -0.063 0.000 2.361 11 I HA -0.230 3.941 4.170 0.001 0.000 0.251 11 I C 2.312 178.362 176.117 -0.111 0.000 1.133 11 I CA 1.252 62.466 61.300 -0.143 0.000 1.413 11 I CB 0.250 38.070 38.000 -0.299 0.000 1.073 11 I HN 0.120 nan 8.210 nan 0.000 0.424 12 E N 0.514 120.710 120.200 -0.008 0.000 2.204 12 E HA -0.241 4.110 4.350 0.001 0.000 0.194 12 E C 1.398 178.051 176.600 0.089 0.000 0.989 12 E CA 1.427 57.882 56.400 0.091 0.000 0.824 12 E CB -0.729 29.088 29.700 0.195 0.000 0.756 12 E HN 0.536 nan 8.360 nan 0.000 0.477 13 N N 0.720 119.447 118.700 0.044 0.000 2.171 13 N HA -0.063 4.678 4.740 0.001 0.000 0.184 13 N C 1.736 177.260 175.510 0.023 0.000 1.021 13 N CA 2.157 55.231 53.050 0.040 0.000 0.854 13 N CB -0.471 38.030 38.487 0.023 0.000 0.994 13 N HN 0.171 nan 8.380 nan 0.000 0.426 14 T N 0.591 115.139 114.554 -0.010 0.000 2.746 14 T HA -0.040 4.311 4.350 0.001 0.000 0.267 14 T C 1.454 176.138 174.700 -0.027 0.000 1.039 14 T CA 0.805 62.890 62.100 -0.025 0.000 1.142 14 T CB -0.173 68.665 68.868 -0.051 0.000 0.866 14 T HN 0.030 nan 8.240 nan 0.000 0.444 15 L N 0.887 122.075 121.223 -0.058 0.000 2.492 15 L HA 0.342 4.682 4.340 0.001 0.000 0.223 15 L C 2.532 179.473 176.870 0.118 0.000 1.132 15 L CA 0.347 55.149 54.840 -0.064 0.000 0.850 15 L CB -1.030 40.812 42.059 -0.363 0.000 0.966 15 L HN 0.197 nan 8.230 nan 0.000 0.454 16 A N 0.342 123.246 122.820 0.140 0.000 2.070 16 A HA -0.197 4.123 4.320 0.001 0.000 0.220 16 A C 2.182 179.832 177.584 0.109 0.000 1.159 16 A CA 1.582 53.716 52.037 0.162 0.000 0.656 16 A CB -0.468 18.603 19.000 0.118 0.000 0.800 16 A HN 0.571 nan 8.150 nan 0.000 0.453 17 K N -1.050 119.393 120.400 0.071 0.000 2.393 17 K HA 0.202 4.523 4.320 0.001 0.000 0.193 17 K C 0.208 176.839 176.600 0.052 0.000 1.026 17 K CA 0.005 56.323 56.287 0.051 0.000 1.064 17 K CB -0.036 32.482 32.500 0.031 0.000 0.833 17 K HN 0.465 nan 8.250 nan 0.000 0.521 18 M N 2.209 121.848 119.600 0.065 0.000 2.233 18 M HA 0.223 4.703 4.480 0.001 0.000 0.355 18 M C -0.585 175.765 176.300 0.084 0.000 1.191 18 M CA -0.474 54.861 55.300 0.058 0.000 1.101 18 M CB 1.189 33.811 32.600 0.036 0.000 1.592 18 M HN -0.076 nan 8.290 nan 0.000 0.461 19 D N 1.458 121.894 120.400 0.060 0.000 2.478 19 D HA 0.094 4.735 4.640 0.001 0.000 0.269 19 D C 0.822 177.160 176.300 0.064 0.000 1.232 19 D CA -0.180 53.857 54.000 0.061 0.000 1.059 19 D CB 0.792 41.617 40.800 0.042 0.000 1.104 19 D HN 0.567 nan 8.370 nan 0.000 0.566 20 D N -0.387 120.049 120.400 0.060 0.000 2.178 20 D HA -0.111 4.530 4.640 0.001 0.000 0.202 20 D C 1.775 178.102 176.300 0.045 0.000 0.974 20 D CA 0.846 54.885 54.000 0.066 0.000 0.841 20 D CB -0.375 40.462 40.800 0.061 0.000 0.953 20 D HN 0.487 nan 8.370 nan 0.000 0.478 21 G N 1.038 109.856 108.800 0.031 0.000 2.418 21 G HA2 -0.302 3.658 3.960 0.001 0.000 0.217 21 G HA3 -0.302 3.658 3.960 0.001 0.000 0.217 21 G C 1.669 176.570 174.900 0.001 0.000 1.158 21 G CA 0.534 45.643 45.100 0.016 0.000 0.771 21 G HN 0.279 nan 8.290 nan 0.000 0.545 22 Q N -0.374 119.428 119.800 0.003 0.000 2.119 22 Q HA 0.105 4.445 4.340 0.001 0.000 0.201 22 Q C 2.641 178.618 176.000 -0.038 0.000 0.972 22 Q CA 0.632 56.425 55.803 -0.017 0.000 0.847 22 Q CB -0.226 28.509 28.738 -0.005 0.000 0.903 22 Q HN 0.408 nan 8.270 nan 0.000 0.433 23 L N 0.836 122.054 121.223 -0.009 0.000 2.191 23 L HA -0.196 4.144 4.340 0.001 0.000 0.212 23 L C 1.326 178.157 176.870 -0.065 0.000 1.103 23 L CA 0.754 55.576 54.840 -0.030 0.000 0.769 23 L CB -0.255 41.840 42.059 0.060 0.000 0.908 23 L HN 0.214 nan 8.230 nan 0.000 0.438 24 D N -0.152 120.227 120.400 -0.036 0.000 2.350 24 D HA -0.077 4.563 4.640 0.001 0.000 0.216 24 D C 1.853 178.105 176.300 -0.081 0.000 0.968 24 D CA 0.941 54.916 54.000 -0.042 0.000 0.894 24 D CB 0.040 40.835 40.800 -0.010 0.000 0.909 24 D HN 0.316 nan 8.370 nan 0.000 0.520 25 G N -0.225 108.511 108.800 -0.106 0.000 3.141 25 G HA2 0.155 4.116 3.960 0.001 0.000 0.218 25 G HA3 0.155 4.116 3.960 0.001 0.000 0.218 25 G C 0.651 175.419 174.900 -0.219 0.000 1.170 25 G CA -0.264 44.754 45.100 -0.137 0.000 0.769 25 G HN 0.157 nan 8.290 nan 0.000 0.546 26 L N 0.258 121.306 121.223 -0.292 0.000 2.436 26 L HA 0.356 4.697 4.340 0.001 0.000 0.265 26 L C 1.804 178.420 176.870 -0.423 0.000 1.168 26 L CA -0.534 54.014 54.840 -0.486 0.000 0.815 26 L CB 1.305 42.879 42.059 -0.808 0.000 1.109 26 L HN 0.098 nan 8.230 nan 0.000 0.462 27 A N 2.357 124.930 122.820 -0.413 0.000 2.206 27 A HA 0.127 4.448 4.320 0.001 0.000 0.211 27 A C 0.198 177.773 177.584 -0.015 0.000 1.158 27 A CA 0.507 52.459 52.037 -0.142 0.000 0.761 27 A CB -0.526 18.482 19.000 0.014 0.000 0.801 27 A HN 0.564 nan 8.150 nan 0.000 0.473 28 F N -3.954 116.004 119.950 0.013 0.000 2.629 28 F HA 0.727 5.253 4.527 -0.000 0.000 0.316 28 F C 0.338 176.192 175.800 0.091 0.000 1.081 28 F CA -1.522 56.518 58.000 0.067 0.000 0.954 28 F CB 0.475 39.582 39.000 0.179 0.000 1.337 28 F HN -0.020 nan 8.300 nan 0.000 0.474 29 G N 0.314 109.312 108.800 0.331 0.000 2.441 29 G HA2 0.509 4.470 3.960 0.001 0.000 0.243 29 G HA3 0.509 4.470 3.960 0.001 0.000 0.243 29 G C -1.138 173.986 174.900 0.373 0.000 1.281 29 G CA -0.025 45.206 45.100 0.219 0.000 0.854 29 G HN 1.179 nan 8.290 nan 0.000 0.560 30 A N 2.049 124.984 122.820 0.191 0.000 2.427 30 A HA 0.726 5.047 4.320 0.001 0.000 0.298 30 A C -0.607 177.041 177.584 0.106 0.000 1.036 30 A CA -0.575 51.643 52.037 0.300 0.000 0.701 30 A CB 1.169 20.390 19.000 0.368 0.000 1.250 30 A HN 0.668 nan 8.150 nan 0.000 0.412 31 I N 1.325 121.938 120.570 0.072 0.000 2.545 31 I HA 0.427 4.598 4.170 0.001 0.000 0.292 31 I C -0.154 175.969 176.117 0.010 0.000 1.040 31 I CA -0.454 60.829 61.300 -0.029 0.000 1.068 31 I CB 2.251 40.115 38.000 -0.226 0.000 1.251 31 I HN 0.769 nan 8.210 nan 0.000 0.424 32 Q N 6.228 125.973 119.800 -0.092 0.000 2.322 32 Q HA 0.662 5.003 4.340 0.001 0.000 0.265 32 Q C -1.754 174.107 176.000 -0.233 0.000 0.985 32 Q CA -0.637 54.928 55.803 -0.397 0.000 0.849 32 Q CB 1.862 30.188 28.738 -0.687 0.000 1.274 32 Q HN 0.605 nan 8.270 nan 0.000 0.449 33 L N 2.846 123.965 121.223 -0.173 0.000 2.342 33 L HA 0.445 4.785 4.340 0.001 0.000 0.271 33 L C -0.090 176.852 176.870 0.120 0.000 1.008 33 L CA -1.129 53.699 54.840 -0.020 0.000 0.818 33 L CB 1.604 43.669 42.059 0.009 0.000 1.296 33 L HN 0.785 nan 8.230 nan 0.000 0.427 34 D N 0.755 121.241 120.400 0.144 0.000 2.447 34 D HA 0.094 4.734 4.640 0.001 0.000 0.265 34 D C 1.130 177.676 176.300 0.410 0.000 1.250 34 D CA -0.307 53.819 54.000 0.211 0.000 1.046 34 D CB 0.835 41.704 40.800 0.114 0.000 1.095 34 D HN 0.562 nan 8.370 nan 0.000 0.555 35 G N -1.300 107.715 108.800 0.358 0.000 2.679 35 G HA2 -0.131 3.830 3.960 0.001 0.000 0.212 35 G HA3 -0.131 3.830 3.960 0.001 0.000 0.212 35 G C 0.700 175.763 174.900 0.271 0.000 1.137 35 G CA 0.123 45.390 45.100 0.278 0.000 0.787 35 G HN 0.463 nan 8.290 nan 0.000 0.534 36 D N 0.071 120.638 120.400 0.278 0.000 2.339 36 D HA 0.157 4.797 4.640 0.001 0.000 0.217 36 D C 1.941 178.454 176.300 0.355 0.000 1.050 36 D CA 0.793 54.961 54.000 0.279 0.000 0.856 36 D CB 0.327 41.229 40.800 0.170 0.000 0.922 36 D HN 0.342 nan 8.370 nan 0.000 0.518 37 G N 1.245 110.281 108.800 0.395 0.000 2.141 37 G HA2 -0.243 3.718 3.960 0.001 0.000 0.242 37 G HA3 -0.243 3.718 3.960 0.001 0.000 0.242 37 G C 0.185 175.120 174.900 0.059 0.000 0.982 37 G CA -0.442 44.793 45.100 0.225 0.000 0.662 37 G HN 0.183 nan 8.290 nan 0.000 0.527 38 N N 0.256 119.005 118.700 0.082 0.000 2.530 38 N HA 0.387 5.128 4.740 0.001 0.000 0.273 38 N C 0.603 176.111 175.510 -0.003 0.000 1.173 38 N CA -0.023 53.043 53.050 0.027 0.000 0.967 38 N CB 0.936 39.445 38.487 0.037 0.000 1.109 38 N HN 0.313 nan 8.380 nan 0.000 0.453 39 I N 2.700 123.260 120.570 -0.016 0.000 2.396 39 I HA 0.021 4.191 4.170 0.001 0.000 0.289 39 I C 1.451 177.563 176.117 -0.008 0.000 1.056 39 I CA -0.121 61.170 61.300 -0.015 0.000 1.365 39 I CB 0.684 38.697 38.000 0.022 0.000 1.407 39 I HN 0.364 nan 8.210 nan 0.000 0.509 40 L N 5.002 126.211 121.223 -0.023 0.000 2.316 40 L HA 0.186 4.526 4.340 0.001 0.000 0.207 40 L C 0.520 177.392 176.870 0.003 0.000 1.070 40 L CA 0.491 55.315 54.840 -0.026 0.000 0.820 40 L CB -0.086 41.929 42.059 -0.073 0.000 0.992 40 L HN 0.601 nan 8.230 nan 0.000 0.466 41 Q N -0.902 118.914 119.800 0.027 0.000 2.379 41 Q HA 0.410 4.751 4.340 0.001 0.000 0.278 41 Q C -1.873 174.242 176.000 0.191 0.000 1.068 41 Q CA -0.490 55.373 55.803 0.100 0.000 0.816 41 Q CB 3.207 32.012 28.738 0.112 0.000 1.387 41 Q HN -0.015 nan 8.270 nan 0.000 0.413 42 Y N 2.370 122.704 120.300 0.055 0.000 2.287 42 Y HA 0.197 4.747 4.550 -0.001 0.000 0.321 42 Y C -0.898 175.042 175.900 0.068 0.000 1.173 42 Y CA -0.805 57.330 58.100 0.058 0.000 1.124 42 Y CB 0.968 39.447 38.460 0.032 0.000 1.201 42 Y HN 0.764 nan 8.280 nan 0.000 0.421 43 N N 3.170 121.886 118.700 0.026 0.000 2.447 43 N HA 0.443 5.183 4.740 0.001 0.000 0.271 43 N C 0.733 176.280 175.510 0.062 0.000 1.226 43 N CA 0.141 53.223 53.050 0.053 0.000 0.980 43 N CB 1.222 39.714 38.487 0.009 0.000 1.206 43 N HN 0.629 nan 8.380 nan 0.000 0.558 44 A N 0.117 122.965 122.820 0.047 0.000 1.898 44 A HA 0.061 4.381 4.320 0.001 0.000 0.216 44 A C 2.162 179.769 177.584 0.038 0.000 1.181 44 A CA 2.115 54.184 52.037 0.054 0.000 0.620 44 A CB -1.395 17.620 19.000 0.026 0.000 0.819 44 A HN 0.882 nan 8.150 nan 0.000 0.442 45 A N -0.911 121.908 122.820 -0.002 0.000 1.933 45 A HA -0.176 4.144 4.320 0.001 0.000 0.218 45 A C 2.132 179.735 177.584 0.032 0.000 1.175 45 A CA 2.062 54.103 52.037 0.006 0.000 0.628 45 A CB -0.470 18.515 19.000 -0.026 0.000 0.814 45 A HN 0.550 nan 8.150 nan 0.000 0.444 46 Q N -0.061 119.730 119.800 -0.015 0.000 2.084 46 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 46 Q C 1.947 177.993 176.000 0.076 0.000 0.978 46 Q CA 2.172 57.939 55.803 -0.061 0.000 0.844 46 Q CB -0.976 27.496 28.738 -0.443 0.000 0.898 46 Q HN 0.484 nan 8.270 nan 0.000 0.426 47 G N -0.027 108.879 108.800 0.176 0.000 2.432 47 G HA2 -0.244 3.716 3.960 0.001 0.000 0.219 47 G HA3 -0.244 3.716 3.960 0.001 0.000 0.219 47 G C 0.995 175.984 174.900 0.149 0.000 1.135 47 G CA 0.948 46.204 45.100 0.261 0.000 0.767 47 G HN 0.367 nan 8.290 nan 0.000 0.550 48 D N 0.604 121.067 120.400 0.105 0.000 2.144 48 D HA -0.056 4.585 4.640 0.001 0.000 0.200 48 D C 2.504 178.859 176.300 0.091 0.000 0.978 48 D CA 0.479 54.526 54.000 0.079 0.000 0.833 48 D CB -0.095 40.738 40.800 0.055 0.000 0.961 48 D HN 0.390 nan 8.370 nan 0.000 0.470 49 I N 0.561 121.199 120.570 0.112 0.000 2.286 49 I HA -0.184 3.986 4.170 0.001 0.000 0.245 49 I C 2.311 178.528 176.117 0.166 0.000 1.104 49 I CA 1.504 62.886 61.300 0.137 0.000 1.397 49 I CB -0.129 37.971 38.000 0.166 0.000 1.072 49 I HN 0.072 nan 8.210 nan 0.000 0.417 50 T N -3.207 111.457 114.554 0.183 0.000 3.014 50 T HA 0.330 4.681 4.350 0.001 0.000 0.250 50 T C 1.593 176.368 174.700 0.125 0.000 1.060 50 T CA 0.493 62.703 62.100 0.182 0.000 1.040 50 T CB 0.825 69.823 68.868 0.216 0.000 0.971 50 T HN 0.470 nan 8.240 nan 0.000 0.497 51 G N 1.612 110.479 108.800 0.112 0.000 2.205 51 G HA2 -0.262 3.698 3.960 0.001 0.000 0.261 51 G HA3 -0.262 3.698 3.960 0.001 0.000 0.261 51 G C 0.182 175.115 174.900 0.055 0.000 0.980 51 G CA -0.057 45.084 45.100 0.069 0.000 0.632 51 G HN 0.674 nan 8.290 nan 0.000 0.533 52 R N 1.137 121.685 120.500 0.080 0.000 2.539 52 R HA 0.473 4.814 4.340 0.001 0.000 0.275 52 R C 0.020 176.324 176.300 0.006 0.000 1.077 52 R CA -0.409 55.692 56.100 0.002 0.000 1.097 52 R CB 0.476 30.732 30.300 -0.074 0.000 1.018 52 R HN 0.245 nan 8.270 nan 0.000 0.483 53 D N 3.073 123.439 120.400 -0.057 0.000 2.316 53 D HA 0.115 4.756 4.640 0.001 0.000 0.245 53 D C -1.679 174.564 176.300 -0.095 0.000 1.171 53 D CA -1.986 51.992 54.000 -0.037 0.000 0.856 53 D CB 1.412 42.188 40.800 -0.039 0.000 1.090 53 D HN 0.171 nan 8.370 nan 0.000 0.476 54 P HA -0.158 nan 4.420 nan 0.000 0.216 54 P C 0.963 178.216 177.300 -0.079 0.000 1.154 54 P CA 1.331 64.422 63.100 -0.016 0.000 0.865 54 P CB 0.414 32.235 31.700 0.201 0.000 0.789 55 K N -0.696 119.683 120.400 -0.035 0.000 2.211 55 K HA -0.075 4.246 4.320 0.001 0.000 0.203 55 K C 2.142 178.705 176.600 -0.063 0.000 1.050 55 K CA 1.151 57.419 56.287 -0.031 0.000 0.945 55 K CB -0.419 32.074 32.500 -0.011 0.000 0.732 55 K HN 0.254 nan 8.250 nan 0.000 0.451 56 Q N -0.446 119.299 119.800 -0.092 0.000 2.311 56 Q HA -0.034 4.307 4.340 0.001 0.000 0.203 56 Q C 1.630 177.550 176.000 -0.133 0.000 0.954 56 Q CA 1.192 56.937 55.803 -0.097 0.000 0.885 56 Q CB 0.375 29.060 28.738 -0.088 0.000 0.963 56 Q HN 0.295 nan 8.270 nan 0.000 0.471 57 V N -2.743 117.044 119.914 -0.213 0.000 3.471 57 V HA 0.149 4.270 4.120 0.001 0.000 0.258 57 V C 1.031 177.025 176.094 -0.167 0.000 1.192 57 V CA -0.138 62.014 62.300 -0.247 0.000 1.116 57 V CB -0.053 31.493 31.823 -0.462 0.000 0.792 57 V HN 0.067 nan 8.190 nan 0.000 0.459 58 I N 2.743 123.241 120.570 -0.120 0.000 2.683 58 I HA 0.345 4.515 4.170 0.001 0.000 0.286 58 I C 1.612 177.703 176.117 -0.043 0.000 1.175 58 I CA 1.758 63.028 61.300 -0.050 0.000 1.429 58 I CB 0.016 38.006 38.000 -0.017 0.000 1.371 58 I HN 0.553 nan 8.210 nan 0.000 0.569 59 G N 5.765 114.548 108.800 -0.029 0.000 2.241 59 G HA2 -0.236 3.724 3.960 0.001 0.000 0.244 59 G HA3 -0.236 3.724 3.960 0.001 0.000 0.244 59 G C 0.451 175.333 174.900 -0.029 0.000 0.998 59 G CA -0.296 44.790 45.100 -0.023 0.000 0.621 59 G HN 0.565 nan 8.290 nan 0.000 0.519 60 K N 0.631 121.004 120.400 -0.045 0.000 2.107 60 K HA 0.343 4.664 4.320 0.001 0.000 0.251 60 K C 0.003 176.575 176.600 -0.046 0.000 1.012 60 K CA -0.639 55.616 56.287 -0.054 0.000 0.920 60 K CB 0.548 33.000 32.500 -0.080 0.000 1.033 60 K HN 0.162 nan 8.250 nan 0.000 0.478 61 N N 1.866 120.532 118.700 -0.057 0.000 2.444 61 N HA 0.004 4.745 4.740 0.001 0.000 0.271 61 N C 0.297 175.725 175.510 -0.136 0.000 1.069 61 N CA -0.006 53.009 53.050 -0.058 0.000 0.965 61 N CB 0.520 38.985 38.487 -0.035 0.000 1.092 61 N HN 0.478 nan 8.380 nan 0.000 0.476 62 F N 4.445 124.160 119.950 -0.392 0.000 2.134 62 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 62 F C 1.104 176.467 175.800 -0.728 0.000 1.097 62 F CA 1.524 59.148 58.000 -0.627 0.000 1.264 62 F CB -0.079 38.364 39.000 -0.928 0.000 1.001 62 F HN 0.511 nan 8.300 nan 0.000 0.479 63 F N 0.244 119.963 119.950 -0.385 0.000 2.293 63 F HA 0.040 4.566 4.527 -0.002 0.000 0.297 63 F C 2.401 177.905 175.800 -0.494 0.000 1.089 63 F CA 1.227 58.862 58.000 -0.610 0.000 1.377 63 F CB -0.790 37.617 39.000 -0.990 0.000 1.051 63 F HN -0.119 nan 8.300 nan 0.000 0.511 64 K N -0.110 120.168 120.400 -0.202 0.000 2.128 64 K HA -0.064 4.257 4.320 0.001 0.000 0.202 64 K C 1.139 177.617 176.600 -0.203 0.000 1.050 64 K CA 1.448 57.637 56.287 -0.164 0.000 0.966 64 K CB 0.110 32.557 32.500 -0.087 0.000 0.759 64 K HN 0.054 nan 8.250 nan 0.000 0.454 65 D N -0.467 119.803 120.400 -0.217 0.000 2.725 65 D HA -0.020 4.621 4.640 0.001 0.000 0.269 65 D C 1.916 178.086 176.300 -0.218 0.000 1.018 65 D CA 0.686 54.580 54.000 -0.177 0.000 0.956 65 D CB 0.183 40.909 40.800 -0.123 0.000 1.141 65 D HN 0.006 nan 8.370 nan 0.000 0.478 66 V N 0.798 120.528 119.914 -0.307 0.000 2.500 66 V HA 0.189 4.310 4.120 0.001 0.000 0.243 66 V C 1.215 177.047 176.094 -0.436 0.000 1.039 66 V CA 1.220 63.335 62.300 -0.309 0.000 1.053 66 V CB -0.049 31.593 31.823 -0.302 0.000 0.695 66 V HN 0.192 nan 8.190 nan 0.000 0.463 67 A N 0.454 122.811 122.820 -0.772 0.000 3.297 67 A HA 0.499 4.820 4.320 0.001 0.000 0.304 67 A C -1.420 175.741 177.584 -0.705 0.000 0.963 67 A CA -0.801 50.704 52.037 -0.887 0.000 0.935 67 A CB 0.210 18.196 19.000 -1.691 0.000 1.093 67 A HN 0.315 nan 8.150 nan 0.000 0.480 68 P HA -0.146 nan 4.420 nan 0.000 0.222 68 P C 1.686 178.817 177.300 -0.282 0.000 1.147 68 P CA 1.563 64.382 63.100 -0.469 0.000 0.790 68 P CB -0.388 30.945 31.700 -0.611 0.000 0.780 69 C N -0.927 118.237 119.300 -0.227 0.000 2.422 69 C HA -0.004 4.456 4.460 0.001 0.000 0.286 69 C C 2.531 177.617 174.990 0.161 0.000 1.412 69 C CA 1.225 60.255 59.018 0.021 0.000 1.786 69 C CB -2.443 25.373 27.740 0.127 0.000 1.835 69 C HN 0.349 nan 8.230 nan 0.000 0.533 70 T N -3.277 111.234 114.554 -0.072 0.000 3.081 70 T HA 0.038 4.388 4.350 0.001 0.000 0.250 70 T C 0.383 175.134 174.700 0.083 0.000 1.100 70 T CA 0.706 62.720 62.100 -0.142 0.000 1.038 70 T CB -0.545 67.810 68.868 -0.856 0.000 0.962 70 T HN 0.504 nan 8.240 nan 0.000 0.516 71 D N 2.006 122.440 120.400 0.057 0.000 2.470 71 D HA 0.405 5.046 4.640 0.001 0.000 0.226 71 D C -0.786 175.627 176.300 0.189 0.000 1.196 71 D CA 0.135 54.211 54.000 0.128 0.000 0.979 71 D CB -0.151 40.654 40.800 0.008 0.000 1.059 71 D HN 0.309 nan 8.370 nan 0.000 0.515 72 S N 2.679 118.529 115.700 0.251 0.000 2.565 72 S HA 0.423 4.894 4.470 0.001 0.000 0.269 72 S C -2.267 172.436 174.600 0.172 0.000 1.153 72 S CA -1.117 57.209 58.200 0.210 0.000 0.835 72 S CB 1.596 64.977 63.200 0.301 0.000 1.122 72 S HN 0.025 nan 8.310 nan 0.000 0.462 73 P HA -0.013 nan 4.420 nan 0.000 0.219 73 P C 0.491 177.819 177.300 0.046 0.000 1.146 73 P CA 1.073 64.196 63.100 0.038 0.000 0.808 73 P CB 0.132 31.841 31.700 0.015 0.000 0.779 74 E N -2.858 117.412 120.200 0.116 0.000 2.347 74 E HA -0.044 4.307 4.350 0.001 0.000 0.196 74 E C 1.200 177.776 176.600 -0.040 0.000 1.008 74 E CA 0.720 57.159 56.400 0.064 0.000 0.852 74 E CB -0.281 29.559 29.700 0.234 0.000 0.783 74 E HN 0.263 nan 8.360 nan 0.000 0.505 75 F N -1.862 118.076 119.950 -0.021 0.000 2.043 75 F HA 0.102 4.625 4.527 -0.007 0.000 0.236 75 F C 1.506 177.398 175.800 0.153 0.000 1.117 75 F CA -0.345 57.662 58.000 0.013 0.000 1.263 75 F CB -0.686 38.268 39.000 -0.076 0.000 1.642 75 F HN -0.105 nan 8.300 nan 0.000 0.518 76 Y N 1.642 122.126 120.300 0.308 0.000 2.151 76 Y HA -0.047 4.502 4.550 -0.001 0.000 0.284 76 Y C 2.286 178.133 175.900 -0.087 0.000 1.166 76 Y CA 1.807 59.782 58.100 -0.209 0.000 1.163 76 Y CB -1.085 37.101 38.460 -0.456 0.000 0.974 76 Y HN 0.208 nan 8.280 nan 0.000 0.511 77 G N -0.189 108.591 108.800 -0.034 0.000 2.422 77 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 77 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 77 G C 1.800 176.639 174.900 -0.101 0.000 1.146 77 G CA 0.914 45.920 45.100 -0.157 0.000 0.769 77 G HN 0.404 nan 8.290 nan 0.000 0.547 78 K N -0.595 119.788 120.400 -0.028 0.000 2.057 78 K HA -0.011 4.309 4.320 0.001 0.000 0.206 78 K C 2.144 178.759 176.600 0.026 0.000 1.050 78 K CA 1.077 57.347 56.287 -0.027 0.000 0.935 78 K CB -0.323 32.131 32.500 -0.077 0.000 0.715 78 K HN 0.322 nan 8.250 nan 0.000 0.439 79 F N 3.123 123.056 119.950 -0.028 0.000 2.095 79 F HA -0.267 4.261 4.527 0.002 0.000 0.298 79 F C 2.133 177.832 175.800 -0.169 0.000 1.104 79 F CA 1.971 59.950 58.000 -0.036 0.000 1.232 79 F CB -0.125 38.955 39.000 0.134 0.000 0.987 79 F HN -0.088 nan 8.300 nan 0.000 0.475 80 K N -0.028 120.266 120.400 -0.178 0.000 2.148 80 K HA -0.176 4.145 4.320 0.001 0.000 0.204 80 K C 1.992 178.406 176.600 -0.311 0.000 1.050 80 K CA 1.629 57.715 56.287 -0.335 0.000 0.942 80 K CB -0.735 31.539 32.500 -0.377 0.000 0.724 80 K HN 0.311 nan 8.250 nan 0.000 0.446 81 E N 1.186 121.248 120.200 -0.231 0.000 2.072 81 E HA -0.106 4.245 4.350 0.001 0.000 0.191 81 E C 2.072 178.560 176.600 -0.185 0.000 0.985 81 E CA 1.567 57.864 56.400 -0.173 0.000 0.801 81 E CB -0.423 29.205 29.700 -0.120 0.000 0.750 81 E HN 0.485 nan 8.360 nan 0.000 0.452 82 G N 0.815 109.479 108.800 -0.228 0.000 2.418 82 G HA2 -0.204 3.756 3.960 0.001 0.000 0.217 82 G HA3 -0.204 3.756 3.960 0.001 0.000 0.217 82 G C 1.803 176.526 174.900 -0.295 0.000 1.158 82 G CA 1.033 46.003 45.100 -0.216 0.000 0.771 82 G HN 0.238 nan 8.290 nan 0.000 0.545 83 V N 1.522 121.084 119.914 -0.586 0.000 2.343 83 V HA -0.128 3.992 4.120 0.001 0.000 0.247 83 V C 3.302 179.270 176.094 -0.210 0.000 1.051 83 V CA 1.979 63.962 62.300 -0.529 0.000 1.036 83 V CB -0.808 30.546 31.823 -0.782 0.000 0.654 83 V HN 0.477 nan 8.190 nan 0.000 0.451 84 A N -0.521 122.180 122.820 -0.199 0.000 1.898 84 A HA -0.173 4.148 4.320 0.001 0.000 0.216 84 A C 2.425 179.967 177.584 -0.071 0.000 1.181 84 A CA 2.190 54.159 52.037 -0.114 0.000 0.620 84 A CB -0.533 18.397 19.000 -0.117 0.000 0.819 84 A HN 0.508 nan 8.150 nan 0.000 0.442 85 S N -1.871 113.786 115.700 -0.072 0.000 2.496 85 S HA 0.318 4.788 4.470 0.001 0.000 0.224 85 S C 1.468 176.062 174.600 -0.010 0.000 0.996 85 S CA 0.884 59.062 58.200 -0.038 0.000 0.927 85 S CB 0.026 63.205 63.200 -0.036 0.000 0.774 85 S HN 1.653 nan 8.310 nan 0.000 0.524 86 G N 2.408 111.212 108.800 0.008 0.000 2.143 86 G HA2 -0.264 3.696 3.960 0.001 0.000 0.248 86 G HA3 -0.264 3.696 3.960 0.001 0.000 0.248 86 G C -0.345 174.593 174.900 0.063 0.000 0.991 86 G CA 0.247 45.379 45.100 0.052 0.000 0.689 86 G HN 0.733 nan 8.290 nan 0.000 0.522 87 N N -1.467 117.268 118.700 0.057 0.000 2.367 87 N HA 0.749 5.490 4.740 0.001 0.000 0.278 87 N C -1.250 174.300 175.510 0.067 0.000 1.117 87 N CA -1.100 51.988 53.050 0.064 0.000 0.867 87 N CB 2.321 40.832 38.487 0.040 0.000 1.649 87 N HN 0.678 nan 8.380 nan 0.000 0.479 88 L N 1.188 122.470 121.223 0.098 0.000 2.588 88 L HA 0.690 5.031 4.340 0.001 0.000 0.263 88 L C -1.980 174.965 176.870 0.125 0.000 0.935 88 L CA -0.160 54.741 54.840 0.102 0.000 0.891 88 L CB 2.189 44.319 42.059 0.118 0.000 1.318 88 L HN 0.933 nan 8.230 nan 0.000 0.409 89 N N 2.470 121.249 118.700 0.131 0.000 2.875 89 N HA 0.507 5.247 4.740 0.001 0.000 0.253 89 N C -1.923 173.708 175.510 0.202 0.000 1.296 89 N CA 0.044 53.203 53.050 0.182 0.000 0.816 89 N CB 1.419 40.003 38.487 0.163 0.000 1.504 89 N HN 0.669 nan 8.380 nan 0.000 0.582 90 T N 2.406 117.124 114.554 0.274 0.000 2.923 90 T HA 0.619 4.970 4.350 0.001 0.000 0.311 90 T C -1.492 173.420 174.700 0.354 0.000 1.183 90 T CA -0.484 61.778 62.100 0.270 0.000 1.020 90 T CB 0.914 69.922 68.868 0.234 0.000 1.165 90 T HN 0.419 nan 8.240 nan 0.000 0.482 91 M N 5.137 124.897 119.600 0.266 0.000 2.393 91 M HA 0.755 5.235 4.480 0.001 0.000 0.299 91 M C -1.871 174.579 176.300 0.249 0.000 1.103 91 M CA -0.743 54.647 55.300 0.150 0.000 0.910 91 M CB 1.220 33.812 32.600 -0.014 0.000 1.659 91 M HN 0.722 nan 8.290 nan 0.000 0.445 92 F N 0.377 120.371 119.950 0.074 0.000 2.741 92 F HA 0.609 5.132 4.527 -0.007 0.000 0.311 92 F C -1.457 174.401 175.800 0.097 0.000 1.149 92 F CA -1.092 56.952 58.000 0.073 0.000 0.930 92 F CB 0.920 39.960 39.000 0.068 0.000 1.312 92 F HN 0.485 nan 8.300 nan 0.000 0.450 93 E N 0.747 121.087 120.200 0.233 0.000 2.277 93 E HA 0.471 4.822 4.350 0.001 0.000 0.274 93 E C -1.869 174.948 176.600 0.363 0.000 1.022 93 E CA -0.668 55.825 56.400 0.155 0.000 0.853 93 E CB 2.004 31.759 29.700 0.092 0.000 1.086 93 E HN 0.628 nan 8.360 nan 0.000 0.397 94 Y N -0.280 120.057 120.300 0.062 0.000 2.638 94 Y HA 0.239 4.805 4.550 0.025 0.000 0.335 94 Y C -1.099 174.785 175.900 -0.026 0.000 1.155 94 Y CA -0.551 57.639 58.100 0.150 0.000 1.046 94 Y CB 2.321 40.999 38.460 0.363 0.000 1.303 94 Y HN 0.361 nan 8.280 nan 0.000 0.460 95 T N 4.435 118.908 114.554 -0.134 0.000 2.792 95 T HA 0.474 4.825 4.350 0.001 0.000 0.280 95 T C -1.417 173.439 174.700 0.260 0.000 0.990 95 T CA -0.363 61.722 62.100 -0.025 0.000 0.960 95 T CB 0.125 68.961 68.868 -0.053 0.000 0.939 95 T HN 0.223 nan 8.240 nan 0.000 0.439 96 F N 3.862 123.938 119.950 0.211 0.000 2.410 96 F HA 0.389 4.921 4.527 0.008 0.000 0.349 96 F C 0.978 176.857 175.800 0.131 0.000 1.117 96 F CA -1.864 56.260 58.000 0.207 0.000 1.104 96 F CB 1.069 40.192 39.000 0.204 0.000 1.122 96 F HN 0.596 nan 8.300 nan 0.000 0.483 97 D N 0.557 121.141 120.400 0.306 0.000 2.602 97 D HA 0.013 4.654 4.640 0.001 0.000 0.265 97 D C -0.779 175.633 176.300 0.187 0.000 1.454 97 D CA -0.153 53.963 54.000 0.194 0.000 0.795 97 D CB -1.036 39.850 40.800 0.143 0.000 1.140 97 D HN 0.251 nan 8.370 nan 0.000 0.486 98 Y N 2.633 122.953 120.300 0.033 0.000 2.383 98 Y HA 0.323 4.870 4.550 -0.005 0.000 0.344 98 Y C 0.646 176.533 175.900 -0.021 0.000 0.986 98 Y CA -0.058 58.032 58.100 -0.017 0.000 1.175 98 Y CB 0.442 38.858 38.460 -0.073 0.000 1.152 98 Y HN 0.048 nan 8.280 nan 0.000 0.511 99 Q N 4.623 124.175 119.800 -0.414 0.000 2.481 99 Q HA -0.243 4.097 4.340 0.001 0.000 0.272 99 Q C -0.794 175.106 176.000 -0.166 0.000 1.157 99 Q CA 1.255 56.824 55.803 -0.389 0.000 0.935 99 Q CB -1.472 26.904 28.738 -0.603 0.000 1.338 99 Q HN 0.794 nan 8.270 nan 0.000 0.494 100 M N -4.401 115.159 119.600 -0.067 0.000 2.682 100 M HA 0.478 4.958 4.480 0.001 0.000 0.272 100 M C -0.750 175.567 176.300 0.028 0.000 1.232 100 M CA -1.010 54.288 55.300 -0.003 0.000 0.849 100 M CB 1.559 34.184 32.600 0.041 0.000 1.695 100 M HN -0.156 nan 8.290 nan 0.000 0.481 101 T N 2.706 117.282 114.554 0.036 0.000 2.902 101 T HA 0.262 4.613 4.350 0.001 0.000 0.301 101 T C -2.464 172.277 174.700 0.069 0.000 1.012 101 T CA -0.101 62.024 62.100 0.043 0.000 1.151 101 T CB -0.305 68.585 68.868 0.036 0.000 0.946 101 T HN 0.409 nan 8.240 nan 0.000 0.542 102 P HA 0.161 nan 4.420 nan 0.000 0.263 102 P C -0.613 176.733 177.300 0.076 0.000 1.195 102 P CA 0.075 63.224 63.100 0.083 0.000 0.762 102 P CB 0.334 32.068 31.700 0.056 0.000 0.799 103 T N 3.598 118.214 114.554 0.103 0.000 2.881 103 T HA 0.282 4.633 4.350 0.001 0.000 0.291 103 T C -0.391 174.314 174.700 0.008 0.000 0.990 103 T CA -0.780 61.362 62.100 0.071 0.000 0.976 103 T CB 1.118 70.058 68.868 0.121 0.000 0.970 103 T HN 0.192 nan 8.240 nan 0.000 0.438 104 K N 3.114 123.499 120.400 -0.025 0.000 2.234 104 K HA 0.632 4.953 4.320 0.001 0.000 0.282 104 K C -0.241 176.293 176.600 -0.109 0.000 1.039 104 K CA -0.545 55.701 56.287 -0.068 0.000 0.928 104 K CB 0.502 32.979 32.500 -0.039 0.000 1.039 104 K HN 0.506 nan 8.250 nan 0.000 0.470 105 V N 0.098 119.905 119.914 -0.177 0.000 3.130 105 V HA 0.552 4.673 4.120 0.001 0.000 0.310 105 V C -1.170 174.831 176.094 -0.155 0.000 1.158 105 V CA -1.186 60.996 62.300 -0.196 0.000 1.029 105 V CB 1.724 33.350 31.823 -0.329 0.000 1.057 105 V HN 0.764 nan 8.190 nan 0.000 0.436 106 K N 1.318 121.622 120.400 -0.160 0.000 2.185 106 K HA 0.763 5.084 4.320 0.001 0.000 0.269 106 K C -1.407 175.165 176.600 -0.046 0.000 0.987 106 K CA -0.544 55.665 56.287 -0.129 0.000 0.865 106 K CB 1.782 34.175 32.500 -0.178 0.000 1.090 106 K HN 0.724 nan 8.250 nan 0.000 0.450 107 V N 4.192 124.002 119.914 -0.173 0.000 2.555 107 V HA 0.265 4.386 4.120 0.001 0.000 0.302 107 V C -0.645 175.370 176.094 -0.131 0.000 1.038 107 V CA -0.799 61.374 62.300 -0.211 0.000 0.887 107 V CB 1.425 32.802 31.823 -0.743 0.000 0.991 107 V HN 0.820 nan 8.190 nan 0.000 0.434 108 H N 5.462 124.511 119.070 -0.036 0.000 2.646 108 H HA 0.586 5.142 4.556 -0.000 0.000 0.328 108 H C -1.128 174.206 175.328 0.010 0.000 0.998 108 H CA -0.911 55.098 56.048 -0.065 0.000 1.225 108 H CB 1.262 30.866 29.762 -0.262 0.000 1.457 108 H HN 0.562 nan 8.280 nan 0.000 0.505 109 M N 4.994 124.622 119.600 0.046 0.000 2.268 109 M HA 0.307 4.787 4.480 0.001 0.000 0.344 109 M C -0.806 175.470 176.300 -0.041 0.000 1.106 109 M CA -0.384 54.914 55.300 -0.003 0.000 1.010 109 M CB 2.047 34.752 32.600 0.174 0.000 1.649 109 M HN 0.480 nan 8.290 nan 0.000 0.443 110 K N 2.197 122.571 120.400 -0.043 0.000 2.523 110 K HA 0.329 4.650 4.320 0.001 0.000 0.257 110 K C -1.238 175.471 176.600 0.182 0.000 0.932 110 K CA -0.793 55.522 56.287 0.047 0.000 0.812 110 K CB 2.621 35.095 32.500 -0.042 0.000 1.326 110 K HN 0.591 nan 8.250 nan 0.000 0.433 111 K N 2.210 122.716 120.400 0.177 0.000 2.448 111 K HA 0.211 4.532 4.320 0.001 0.000 0.278 111 K C -0.378 176.248 176.600 0.044 0.000 1.009 111 K CA -0.017 56.304 56.287 0.057 0.000 0.995 111 K CB 0.781 33.308 32.500 0.044 0.000 0.917 111 K HN 0.658 nan 8.250 nan 0.000 0.481 112 A N 4.200 126.929 122.820 -0.151 0.000 2.296 112 A HA 0.083 4.404 4.320 0.001 0.000 0.264 112 A C 1.102 178.682 177.584 -0.006 0.000 1.097 112 A CA -0.527 51.512 52.037 0.003 0.000 0.811 112 A CB 0.391 19.210 19.000 -0.302 0.000 1.072 112 A HN 0.912 nan 8.150 nan 0.000 0.495 113 L N -0.088 121.187 121.223 0.087 0.000 2.109 113 L HA 0.021 4.362 4.340 0.001 0.000 0.207 113 L C 0.638 177.502 176.870 -0.011 0.000 1.086 113 L CA 1.481 56.347 54.840 0.043 0.000 0.760 113 L CB -0.252 41.852 42.059 0.075 0.000 0.910 113 L HN 0.684 nan 8.230 nan 0.000 0.437 114 S N -1.376 114.306 115.700 -0.029 0.000 2.578 114 S HA 0.577 5.048 4.470 0.001 0.000 0.301 114 S C 0.579 175.116 174.600 -0.105 0.000 1.091 114 S CA -0.210 57.961 58.200 -0.048 0.000 1.032 114 S CB 1.756 64.943 63.200 -0.022 0.000 1.064 114 S HN 0.611 nan 8.310 nan 0.000 0.508 115 G N 2.293 111.042 108.800 -0.085 0.000 2.684 115 G HA2 -0.286 3.675 3.960 0.001 0.000 0.342 115 G HA3 -0.286 3.675 3.960 0.001 0.000 0.342 115 G C -0.109 174.699 174.900 -0.155 0.000 1.316 115 G CA 0.874 45.917 45.100 -0.096 0.000 0.994 115 G HN 0.728 nan 8.290 nan 0.000 0.541 116 D N 1.061 121.374 120.400 -0.146 0.000 3.018 116 D HA 0.472 5.113 4.640 0.001 0.000 0.331 116 D C 0.199 176.380 176.300 -0.197 0.000 1.334 116 D CA 0.683 54.603 54.000 -0.134 0.000 0.900 116 D CB -0.214 40.595 40.800 0.015 0.000 1.059 116 D HN 0.635 nan 8.370 nan 0.000 0.498 117 S N 0.145 115.525 115.700 -0.532 0.000 2.570 117 S HA 0.676 5.147 4.470 0.001 0.000 0.286 117 S C -1.062 172.944 174.600 -0.989 0.000 1.099 117 S CA -0.668 57.212 58.200 -0.534 0.000 0.913 117 S CB 1.764 64.716 63.200 -0.412 0.000 1.085 117 S HN 0.112 nan 8.310 nan 0.000 0.480 118 Y N -0.399 119.755 120.300 -0.243 0.000 2.457 118 Y HA 0.545 5.096 4.550 0.001 0.000 0.343 118 Y C -1.015 174.699 175.900 -0.310 0.000 0.994 118 Y CA -0.813 57.197 58.100 -0.149 0.000 1.031 118 Y CB 1.370 39.926 38.460 0.159 0.000 1.246 118 Y HN 0.791 nan 8.280 nan 0.000 0.449 119 W N 2.387 123.629 121.300 -0.096 0.000 2.438 119 W HA 0.708 5.367 4.660 -0.001 0.000 0.324 119 W C -1.028 175.167 176.519 -0.540 0.000 1.119 119 W CA -0.841 56.223 57.345 -0.469 0.000 1.221 119 W CB 1.422 30.346 29.460 -0.893 0.000 1.253 119 W HN 0.109 nan 8.180 nan 0.000 0.555 120 V N 4.293 124.018 119.914 -0.315 0.000 2.407 120 V HA 0.401 4.521 4.120 0.001 0.000 0.291 120 V C -0.793 175.130 176.094 -0.286 0.000 1.018 120 V CA -0.958 61.187 62.300 -0.259 0.000 0.842 120 V CB 0.396 32.129 31.823 -0.151 0.000 0.996 120 V HN 0.239 nan 8.190 nan 0.000 0.426 121 F N 3.709 123.731 119.950 0.120 0.000 2.480 121 F HA 0.806 5.332 4.527 -0.002 0.000 0.329 121 F C 0.032 176.042 175.800 0.350 0.000 1.091 121 F CA -1.057 57.065 58.000 0.202 0.000 0.972 121 F CB 2.052 41.012 39.000 -0.065 0.000 1.150 121 F HN 0.163 nan 8.300 nan 0.000 0.467 122 V N 2.592 122.880 119.914 0.622 0.000 2.760 122 V HA 0.614 4.735 4.120 0.001 0.000 0.309 122 V C -0.842 175.403 176.094 0.251 0.000 1.077 122 V CA -1.149 61.392 62.300 0.403 0.000 0.910 122 V CB 2.291 34.323 31.823 0.348 0.000 1.008 122 V HN 0.796 nan 8.190 nan 0.000 0.424 123 K N 2.973 123.326 120.400 -0.078 0.000 2.512 123 K HA 0.757 5.078 4.320 0.001 0.000 0.263 123 K C -0.857 175.639 176.600 -0.172 0.000 0.966 123 K CA -1.147 55.026 56.287 -0.190 0.000 0.851 123 K CB 2.438 34.634 32.500 -0.507 0.000 1.395 123 K HN 0.440 nan 8.250 nan 0.000 0.440 124 R N 0.693 121.128 120.500 -0.108 0.000 2.641 124 R HA 0.306 4.647 4.340 0.001 0.000 0.269 124 R C 0.270 176.499 176.300 -0.120 0.000 1.074 124 R CA -0.442 55.606 56.100 -0.087 0.000 1.133 124 R CB 0.902 31.177 30.300 -0.041 0.000 1.029 124 R HN 0.596 nan 8.270 nan 0.000 0.488 125 V N 0.000 119.857 119.914 -0.094 0.000 2.409 125 V HA 0.000 4.121 4.120 0.001 0.000 0.244 125 V CA 0.000 62.249 62.300 -0.084 0.000 1.235 125 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556