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 1gsv_1_A DATA FIRST_RESID 4 DATA SEQUENCE VAFGSEDIEN TLAKMDDGQL DGLAFGAIQL DGDGNILQYN AAESDITGRD DATA SEQUENCE PKQVIGKNFF KDVAPCTDSP EFYGKFKEGV ASGNLNTMFE YTFDYQMTPT DATA SEQUENCE KVKVHMKKAL SGDSYWVFVK RV 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.185 176.094 0.152 0.000 1.182 4 V CA 0.000 62.325 62.300 0.041 0.000 1.235 4 V CB 0.000 31.826 31.823 0.006 0.000 1.184 5 A N 3.131 125.999 122.820 0.080 0.000 2.304 5 A HA 0.852 5.177 4.320 0.009 0.000 0.301 5 A C -0.520 176.988 177.584 -0.126 0.000 1.132 5 A CA -0.533 51.556 52.037 0.086 0.000 0.819 5 A CB 0.791 19.809 19.000 0.030 0.000 1.094 5 A HN 1.807 nan 8.150 nan 0.000 0.492 6 F N 1.940 121.640 119.950 -0.417 0.000 2.607 6 F HA 0.385 4.921 4.527 0.014 0.000 0.374 6 F C 1.407 176.929 175.800 -0.463 0.000 1.104 6 F CA 1.541 59.032 58.000 -0.850 0.000 1.296 6 F CB 0.346 38.978 39.000 -0.612 0.000 1.085 6 F HN 1.239 nan 8.300 nan 0.000 0.584 7 G N 2.888 111.063 108.800 -1.042 0.000 2.179 7 G HA2 -0.277 3.689 3.960 0.009 0.000 0.260 7 G HA3 -0.277 3.689 3.960 0.009 0.000 0.260 7 G C 0.339 175.004 174.900 -0.392 0.000 0.977 7 G CA 0.141 44.807 45.100 -0.725 0.000 0.641 7 G HN 0.866 nan 8.290 nan 0.000 0.533 8 S N 0.017 115.529 115.700 -0.314 0.000 2.558 8 S HA 0.183 4.658 4.470 0.009 0.000 0.291 8 S C 1.310 175.835 174.600 -0.125 0.000 1.306 8 S CA 0.514 58.605 58.200 -0.182 0.000 1.056 8 S CB 1.327 64.431 63.200 -0.159 0.000 0.836 8 S HN 0.473 nan 8.310 nan 0.000 0.504 9 E N 1.149 121.298 120.200 -0.085 0.000 2.209 9 E HA -0.187 4.169 4.350 0.009 0.000 0.196 9 E C 0.524 177.112 176.600 -0.020 0.000 0.993 9 E CA 1.177 57.550 56.400 -0.045 0.000 0.819 9 E CB 0.135 29.812 29.700 -0.038 0.000 0.745 9 E HN 0.719 nan 8.360 nan 0.000 0.477 10 D N -0.526 119.851 120.400 -0.038 0.000 2.720 10 D HA -0.033 4.613 4.640 0.009 0.000 0.285 10 D C 1.173 177.440 176.300 -0.056 0.000 1.359 10 D CA -0.282 53.701 54.000 -0.028 0.000 0.818 10 D CB -0.245 40.541 40.800 -0.023 0.000 1.108 10 D HN 0.079 nan 8.370 nan 0.000 0.474 11 I N 2.183 122.695 120.570 -0.097 0.000 2.248 11 I HA -0.293 3.882 4.170 0.009 0.000 0.248 11 I C 2.232 178.248 176.117 -0.169 0.000 1.107 11 I CA 1.758 62.943 61.300 -0.191 0.000 1.373 11 I CB -0.096 37.680 38.000 -0.374 0.000 1.055 11 I HN 0.138 nan 8.210 nan 0.000 0.418 12 E N 0.009 120.166 120.200 -0.073 0.000 2.204 12 E HA -0.260 4.095 4.350 0.009 0.000 0.195 12 E C 1.660 178.264 176.600 0.007 0.000 0.990 12 E CA 1.678 58.069 56.400 -0.016 0.000 0.821 12 E CB -0.979 28.790 29.700 0.114 0.000 0.750 12 E HN 0.549 nan 8.360 nan 0.000 0.477 13 N N 0.656 119.353 118.700 -0.006 0.000 2.106 13 N HA -0.077 4.669 4.740 0.009 0.000 0.188 13 N C 1.760 177.262 175.510 -0.013 0.000 1.029 13 N CA 2.369 55.421 53.050 0.003 0.000 0.848 13 N CB -0.463 38.022 38.487 -0.003 0.000 1.007 13 N HN 0.199 nan 8.380 nan 0.000 0.423 14 T N 0.932 115.458 114.554 -0.047 0.000 2.708 14 T HA -0.013 4.343 4.350 0.009 0.000 0.266 14 T C 1.789 176.449 174.700 -0.066 0.000 1.037 14 T CA 0.803 62.869 62.100 -0.056 0.000 1.146 14 T CB -0.258 68.564 68.868 -0.077 0.000 0.865 14 T HN 0.146 nan 8.240 nan 0.000 0.435 15 L N 0.734 121.882 121.223 -0.124 0.000 2.313 15 L HA 0.111 4.456 4.340 0.009 0.000 0.214 15 L C 3.032 179.920 176.870 0.030 0.000 1.119 15 L CA 0.644 55.394 54.840 -0.150 0.000 0.809 15 L CB -0.829 40.937 42.059 -0.489 0.000 0.933 15 L HN 0.237 nan 8.230 nan 0.000 0.449 16 A N 1.836 124.704 122.820 0.081 0.000 1.940 16 A HA -0.210 4.115 4.320 0.009 0.000 0.219 16 A C 2.142 179.788 177.584 0.104 0.000 1.176 16 A CA 1.779 53.907 52.037 0.152 0.000 0.631 16 A CB -0.366 18.704 19.000 0.117 0.000 0.814 16 A HN 0.567 nan 8.150 nan 0.000 0.446 17 K N -1.115 119.319 120.400 0.057 0.000 2.458 17 K HA 0.317 4.642 4.320 0.009 0.000 0.194 17 K C 0.073 176.696 176.600 0.038 0.000 1.024 17 K CA -0.062 56.250 56.287 0.042 0.000 1.108 17 K CB -0.021 32.493 32.500 0.023 0.000 0.846 17 K HN 0.421 nan 8.250 nan 0.000 0.518 18 M N 3.246 122.876 119.600 0.049 0.000 2.264 18 M HA 0.142 4.628 4.480 0.009 0.000 0.352 18 M C -0.304 176.038 176.300 0.069 0.000 1.173 18 M CA -0.785 54.540 55.300 0.041 0.000 1.075 18 M CB 1.257 33.867 32.600 0.016 0.000 1.621 18 M HN 0.187 nan 8.290 nan 0.000 0.457 19 D N 1.525 121.955 120.400 0.050 0.000 2.348 19 D HA 0.035 4.680 4.640 0.009 0.000 0.249 19 D C 0.214 176.553 176.300 0.065 0.000 1.110 19 D CA -0.370 53.664 54.000 0.057 0.000 0.967 19 D CB 0.818 41.641 40.800 0.038 0.000 1.139 19 D HN 0.707 nan 8.370 nan 0.000 0.466 20 D N -0.240 120.204 120.400 0.072 0.000 2.384 20 D HA -0.092 4.554 4.640 0.009 0.000 0.222 20 D C 1.696 178.027 176.300 0.052 0.000 0.976 20 D CA 0.978 55.025 54.000 0.078 0.000 0.915 20 D CB -0.481 40.364 40.800 0.075 0.000 0.896 20 D HN 0.555 nan 8.370 nan 0.000 0.523 21 G N -0.124 108.698 108.800 0.036 0.000 2.426 21 G HA2 -0.173 3.793 3.960 0.009 0.000 0.214 21 G HA3 -0.173 3.793 3.960 0.009 0.000 0.214 21 G C 1.585 176.490 174.900 0.008 0.000 1.156 21 G CA 0.164 45.277 45.100 0.021 0.000 0.802 21 G HN 0.352 nan 8.290 nan 0.000 0.534 22 Q N -0.362 119.442 119.800 0.006 0.000 2.245 22 Q HA 0.104 4.450 4.340 0.009 0.000 0.201 22 Q C 2.366 178.344 176.000 -0.037 0.000 0.955 22 Q CA 0.358 56.152 55.803 -0.016 0.000 0.870 22 Q CB -0.087 28.643 28.738 -0.013 0.000 0.945 22 Q HN 0.318 nan 8.270 nan 0.000 0.461 23 L N 1.234 122.453 121.223 -0.007 0.000 2.131 23 L HA -0.184 4.161 4.340 0.009 0.000 0.210 23 L C 1.567 178.406 176.870 -0.051 0.000 1.092 23 L CA 1.503 56.332 54.840 -0.019 0.000 0.759 23 L CB -0.315 41.790 42.059 0.077 0.000 0.903 23 L HN 0.127 nan 8.230 nan 0.000 0.435 24 D N -0.670 119.718 120.400 -0.020 0.000 2.348 24 D HA -0.056 4.590 4.640 0.009 0.000 0.216 24 D C 2.009 178.275 176.300 -0.056 0.000 0.970 24 D CA 1.167 55.153 54.000 -0.023 0.000 0.889 24 D CB -0.023 40.781 40.800 0.006 0.000 0.912 24 D HN 0.404 nan 8.370 nan 0.000 0.524 25 G N -0.079 108.675 108.800 -0.077 0.000 3.042 25 G HA2 0.138 4.104 3.960 0.009 0.000 0.212 25 G HA3 0.138 4.104 3.960 0.009 0.000 0.212 25 G C 0.761 175.570 174.900 -0.152 0.000 1.166 25 G CA -0.281 44.765 45.100 -0.089 0.000 0.767 25 G HN 0.151 nan 8.290 nan 0.000 0.546 26 L N 0.439 121.513 121.223 -0.249 0.000 2.467 26 L HA 0.276 4.621 4.340 0.009 0.000 0.270 26 L C 1.900 178.533 176.870 -0.396 0.000 1.205 26 L CA -0.313 54.250 54.840 -0.463 0.000 0.828 26 L CB 1.042 42.594 42.059 -0.846 0.000 1.101 26 L HN 0.115 nan 8.230 nan 0.000 0.479 27 A N 2.504 125.097 122.820 -0.378 0.000 2.169 27 A HA 0.115 4.441 4.320 0.009 0.000 0.212 27 A C 0.308 177.880 177.584 -0.019 0.000 1.153 27 A CA 0.482 52.451 52.037 -0.113 0.000 0.756 27 A CB -0.415 18.608 19.000 0.038 0.000 0.813 27 A HN 0.572 nan 8.150 nan 0.000 0.471 28 F N -3.342 116.624 119.950 0.028 0.000 2.611 28 F HA 0.757 5.288 4.527 0.007 0.000 0.324 28 F C 0.446 176.305 175.800 0.099 0.000 1.061 28 F CA -1.590 56.452 58.000 0.069 0.000 0.954 28 F CB 0.404 39.508 39.000 0.174 0.000 1.301 28 F HN -0.022 nan 8.300 nan 0.000 0.482 29 G N 0.057 109.057 108.800 0.335 0.000 2.442 29 G HA2 0.505 4.471 3.960 0.009 0.000 0.249 29 G HA3 0.505 4.471 3.960 0.009 0.000 0.249 29 G C -1.243 173.904 174.900 0.413 0.000 1.263 29 G CA -0.151 45.087 45.100 0.229 0.000 0.846 29 G HN 1.153 nan 8.290 nan 0.000 0.555 30 A N 1.994 124.960 122.820 0.245 0.000 2.402 30 A HA 0.682 5.008 4.320 0.009 0.000 0.291 30 A C -0.575 177.131 177.584 0.203 0.000 1.051 30 A CA -0.537 51.751 52.037 0.417 0.000 0.716 30 A CB 0.970 20.242 19.000 0.453 0.000 1.223 30 A HN 0.649 nan 8.150 nan 0.000 0.425 31 I N 1.530 122.175 120.570 0.126 0.000 2.465 31 I HA 0.419 4.595 4.170 0.009 0.000 0.291 31 I C -0.031 176.049 176.117 -0.062 0.000 1.014 31 I CA -0.413 60.855 61.300 -0.053 0.000 1.093 31 I CB 2.153 39.974 38.000 -0.297 0.000 1.267 31 I HN 0.745 nan 8.210 nan 0.000 0.431 32 Q N 6.483 126.164 119.800 -0.198 0.000 2.316 32 Q HA 0.695 5.041 4.340 0.009 0.000 0.264 32 Q C -1.692 174.123 176.000 -0.309 0.000 0.987 32 Q CA -0.628 54.835 55.803 -0.567 0.000 0.852 32 Q CB 1.838 30.010 28.738 -0.943 0.000 1.287 32 Q HN 0.607 nan 8.270 nan 0.000 0.448 33 L N 2.289 123.384 121.223 -0.213 0.000 2.323 33 L HA 0.503 4.849 4.340 0.009 0.000 0.265 33 L C -0.294 176.671 176.870 0.159 0.000 1.012 33 L CA -1.160 53.662 54.840 -0.029 0.000 0.820 33 L CB 1.726 43.767 42.059 -0.030 0.000 1.334 33 L HN 0.760 nan 8.230 nan 0.000 0.427 34 D N 0.251 120.762 120.400 0.186 0.000 2.478 34 D HA 0.157 4.803 4.640 0.009 0.000 0.269 34 D C 1.223 177.783 176.300 0.433 0.000 1.232 34 D CA -0.208 53.952 54.000 0.268 0.000 1.059 34 D CB 0.591 41.478 40.800 0.145 0.000 1.104 34 D HN 0.558 nan 8.370 nan 0.000 0.566 35 G N -1.132 107.891 108.800 0.372 0.000 2.462 35 G HA2 -0.220 3.746 3.960 0.009 0.000 0.220 35 G HA3 -0.220 3.746 3.960 0.009 0.000 0.220 35 G C 0.760 175.795 174.900 0.226 0.000 1.121 35 G CA 0.624 45.829 45.100 0.175 0.000 0.758 35 G HN 0.529 nan 8.290 nan 0.000 0.559 36 D N -0.233 120.325 120.400 0.264 0.000 2.349 36 D HA 0.207 4.853 4.640 0.009 0.000 0.214 36 D C 1.867 178.387 176.300 0.368 0.000 1.063 36 D CA 0.782 54.953 54.000 0.284 0.000 0.847 36 D CB 0.385 41.292 40.800 0.179 0.000 0.933 36 D HN 0.389 nan 8.370 nan 0.000 0.513 37 G N 1.204 110.230 108.800 0.377 0.000 2.159 37 G HA2 -0.231 3.734 3.960 0.009 0.000 0.227 37 G HA3 -0.231 3.734 3.960 0.009 0.000 0.227 37 G C 0.151 175.086 174.900 0.059 0.000 0.986 37 G CA -0.557 44.683 45.100 0.234 0.000 0.651 37 G HN 0.164 nan 8.290 nan 0.000 0.523 38 N N 0.522 119.273 118.700 0.085 0.000 2.513 38 N HA 0.338 5.084 4.740 0.009 0.000 0.268 38 N C 0.657 176.166 175.510 -0.000 0.000 1.180 38 N CA 0.087 53.156 53.050 0.032 0.000 0.948 38 N CB 0.894 39.407 38.487 0.043 0.000 1.083 38 N HN 0.338 nan 8.380 nan 0.000 0.455 39 I N 2.798 123.360 120.570 -0.014 0.000 2.452 39 I HA -0.005 4.170 4.170 0.009 0.000 0.287 39 I C 1.462 177.572 176.117 -0.011 0.000 1.079 39 I CA -0.086 61.204 61.300 -0.016 0.000 1.387 39 I CB 0.611 38.629 38.000 0.029 0.000 1.404 39 I HN 0.369 nan 8.210 nan 0.000 0.522 40 L N 5.384 126.585 121.223 -0.038 0.000 2.316 40 L HA 0.200 4.546 4.340 0.009 0.000 0.207 40 L C 0.549 177.411 176.870 -0.014 0.000 1.070 40 L CA 0.517 55.332 54.840 -0.042 0.000 0.820 40 L CB -0.050 41.951 42.059 -0.097 0.000 0.992 40 L HN 0.628 nan 8.230 nan 0.000 0.466 41 Q N -1.188 118.611 119.800 -0.001 0.000 2.418 41 Q HA 0.392 4.737 4.340 0.009 0.000 0.282 41 Q C -1.878 174.222 176.000 0.167 0.000 1.044 41 Q CA -0.614 55.237 55.803 0.080 0.000 0.813 41 Q CB 3.077 31.866 28.738 0.085 0.000 1.428 41 Q HN -0.039 nan 8.270 nan 0.000 0.402 42 Y N 2.594 122.925 120.300 0.052 0.000 2.294 42 Y HA 0.180 4.735 4.550 0.007 0.000 0.329 42 Y C -0.906 175.041 175.900 0.079 0.000 1.135 42 Y CA -0.840 57.298 58.100 0.062 0.000 1.213 42 Y CB 0.801 39.282 38.460 0.035 0.000 1.141 42 Y HN 0.782 nan 8.280 nan 0.000 0.446 43 N N 2.930 121.650 118.700 0.034 0.000 2.381 43 N HA 0.236 4.982 4.740 0.009 0.000 0.254 43 N C 1.002 176.548 175.510 0.060 0.000 1.264 43 N CA 0.446 53.531 53.050 0.059 0.000 0.942 43 N CB 1.182 39.686 38.487 0.029 0.000 1.190 43 N HN 0.640 nan 8.380 nan 0.000 0.495 44 A N 0.769 123.622 122.820 0.054 0.000 1.908 44 A HA -0.052 4.273 4.320 0.009 0.000 0.218 44 A C 2.254 179.864 177.584 0.044 0.000 1.181 44 A CA 2.510 54.582 52.037 0.059 0.000 0.627 44 A CB -1.463 17.556 19.000 0.032 0.000 0.818 44 A HN 0.930 nan 8.150 nan 0.000 0.445 45 A N -0.395 122.427 122.820 0.004 0.000 1.908 45 A HA -0.193 4.132 4.320 0.009 0.000 0.218 45 A C 1.986 179.595 177.584 0.040 0.000 1.181 45 A CA 2.268 54.310 52.037 0.009 0.000 0.627 45 A CB -0.483 18.498 19.000 -0.032 0.000 0.818 45 A HN 0.571 nan 8.150 nan 0.000 0.445 46 E N 0.694 120.894 120.200 -0.000 0.000 2.072 46 E HA -0.143 4.213 4.350 0.009 0.000 0.191 46 E C 2.231 178.896 176.600 0.108 0.000 0.985 46 E CA 1.841 58.225 56.400 -0.027 0.000 0.801 46 E CB -0.364 29.101 29.700 -0.392 0.000 0.750 46 E HN 0.667 nan 8.360 nan 0.000 0.452 47 S N 0.086 115.906 115.700 0.200 0.000 2.399 47 S HA -0.165 4.310 4.470 0.009 0.000 0.231 47 S C 1.479 176.180 174.600 0.167 0.000 1.022 47 S CA 1.317 59.699 58.200 0.302 0.000 0.983 47 S CB -0.361 63.007 63.200 0.280 0.000 0.803 47 S HN 0.221 nan 8.310 nan 0.000 0.480 48 D N 1.545 122.016 120.400 0.118 0.000 2.219 48 D HA 0.095 4.740 4.640 0.009 0.000 0.205 48 D C 1.836 178.193 176.300 0.096 0.000 0.970 48 D CA 0.890 54.942 54.000 0.087 0.000 0.851 48 D CB -0.196 40.641 40.800 0.061 0.000 0.943 48 D HN 0.500 nan 8.370 nan 0.000 0.488 49 I N 0.548 121.192 120.570 0.124 0.000 2.480 49 I HA -0.140 4.035 4.170 0.009 0.000 0.251 49 I C 2.321 178.542 176.117 0.172 0.000 1.124 49 I CA 1.251 62.638 61.300 0.145 0.000 1.444 49 I CB -0.039 38.071 38.000 0.183 0.000 1.098 49 I HN 0.022 nan 8.210 nan 0.000 0.428 50 T N -2.955 111.713 114.554 0.191 0.000 3.014 50 T HA 0.286 4.641 4.350 0.009 0.000 0.250 50 T C 1.598 176.364 174.700 0.111 0.000 1.060 50 T CA 0.552 62.757 62.100 0.175 0.000 1.040 50 T CB 0.752 69.753 68.868 0.223 0.000 0.971 50 T HN 0.449 nan 8.240 nan 0.000 0.497 51 G N 1.553 110.417 108.800 0.107 0.000 2.159 51 G HA2 -0.245 3.720 3.960 0.009 0.000 0.256 51 G HA3 -0.245 3.720 3.960 0.009 0.000 0.256 51 G C 0.086 175.006 174.900 0.034 0.000 0.977 51 G CA -0.139 44.996 45.100 0.057 0.000 0.652 51 G HN 0.662 nan 8.290 nan 0.000 0.531 52 R N 0.746 121.282 120.500 0.059 0.000 2.441 52 R HA 0.514 4.859 4.340 0.009 0.000 0.284 52 R C -0.174 176.089 176.300 -0.061 0.000 1.070 52 R CA -0.602 55.469 56.100 -0.048 0.000 1.047 52 R CB 0.653 30.851 30.300 -0.170 0.000 1.016 52 R HN 0.226 nan 8.270 nan 0.000 0.477 53 D N 3.350 123.684 120.400 -0.111 0.000 2.313 53 D HA 0.190 4.836 4.640 0.009 0.000 0.239 53 D C -1.763 174.448 176.300 -0.149 0.000 1.142 53 D CA -2.388 51.565 54.000 -0.079 0.000 0.847 53 D CB 1.408 42.172 40.800 -0.061 0.000 1.082 53 D HN 0.164 nan 8.370 nan 0.000 0.480 54 P HA -0.205 nan 4.420 nan 0.000 0.216 54 P C 1.221 178.470 177.300 -0.085 0.000 1.157 54 P CA 1.377 64.424 63.100 -0.089 0.000 0.880 54 P CB 0.279 32.031 31.700 0.085 0.000 0.791 55 K N -0.616 119.757 120.400 -0.046 0.000 2.113 55 K HA -0.174 4.151 4.320 0.009 0.000 0.208 55 K C 1.829 178.393 176.600 -0.060 0.000 1.047 55 K CA 1.341 57.605 56.287 -0.038 0.000 0.928 55 K CB -0.612 31.873 32.500 -0.025 0.000 0.716 55 K HN 0.300 nan 8.250 nan 0.000 0.446 56 Q N -0.031 119.716 119.800 -0.089 0.000 2.392 56 Q HA 0.002 4.348 4.340 0.009 0.000 0.203 56 Q C 1.914 177.837 176.000 -0.128 0.000 0.917 56 Q CA 0.526 56.272 55.803 -0.095 0.000 0.939 56 Q CB 0.470 29.155 28.738 -0.088 0.000 1.063 56 Q HN 0.330 nan 8.270 nan 0.000 0.516 57 V N -3.960 115.840 119.914 -0.189 0.000 3.570 57 V HA 0.291 4.416 4.120 0.009 0.000 0.257 57 V C 1.074 177.085 176.094 -0.139 0.000 1.272 57 V CA -0.140 62.030 62.300 -0.217 0.000 1.079 57 V CB 0.148 31.715 31.823 -0.427 0.000 0.829 57 V HN -0.011 nan 8.190 nan 0.000 0.454 58 I N 2.933 123.442 120.570 -0.101 0.000 2.668 58 I HA 0.449 4.624 4.170 0.009 0.000 0.285 58 I C 1.549 177.647 176.117 -0.031 0.000 1.168 58 I CA 1.622 62.901 61.300 -0.034 0.000 1.424 58 I CB 0.517 38.514 38.000 -0.004 0.000 1.377 58 I HN 0.529 nan 8.210 nan 0.000 0.560 59 G N 5.042 113.830 108.800 -0.019 0.000 2.254 59 G HA2 -0.215 3.751 3.960 0.009 0.000 0.225 59 G HA3 -0.215 3.751 3.960 0.009 0.000 0.225 59 G C 0.403 175.290 174.900 -0.021 0.000 1.003 59 G CA -0.439 44.651 45.100 -0.016 0.000 0.622 59 G HN 0.529 nan 8.290 nan 0.000 0.507 60 K N 0.568 120.947 120.400 -0.036 0.000 2.117 60 K HA 0.370 4.695 4.320 0.009 0.000 0.240 60 K C -0.105 176.472 176.600 -0.039 0.000 1.031 60 K CA -0.614 55.647 56.287 -0.044 0.000 0.909 60 K CB 0.482 32.941 32.500 -0.068 0.000 1.097 60 K HN 0.169 nan 8.250 nan 0.000 0.492 61 N N 1.465 120.133 118.700 -0.053 0.000 2.434 61 N HA 0.016 4.761 4.740 0.009 0.000 0.272 61 N C 0.315 175.742 175.510 -0.139 0.000 1.040 61 N CA -0.047 52.968 53.050 -0.058 0.000 0.956 61 N CB 0.586 39.052 38.487 -0.035 0.000 1.108 61 N HN 0.470 nan 8.380 nan 0.000 0.481 62 F N 4.448 124.161 119.950 -0.396 0.000 2.095 62 F HA -0.111 4.421 4.527 0.008 0.000 0.298 62 F C 1.105 176.452 175.800 -0.755 0.000 1.104 62 F CA 1.625 59.247 58.000 -0.629 0.000 1.232 62 F CB -0.116 38.333 39.000 -0.919 0.000 0.987 62 F HN 0.515 nan 8.300 nan 0.000 0.475 63 F N 0.267 119.960 119.950 -0.428 0.000 2.293 63 F HA 0.021 4.552 4.527 0.006 0.000 0.297 63 F C 2.398 177.868 175.800 -0.549 0.000 1.089 63 F CA 1.242 58.835 58.000 -0.678 0.000 1.377 63 F CB -0.813 37.526 39.000 -1.102 0.000 1.051 63 F HN -0.083 nan 8.300 nan 0.000 0.511 64 K N 0.115 120.365 120.400 -0.250 0.000 2.078 64 K HA -0.067 4.259 4.320 0.009 0.000 0.203 64 K C 1.254 177.719 176.600 -0.225 0.000 1.043 64 K CA 1.479 57.649 56.287 -0.196 0.000 0.960 64 K CB 0.022 32.456 32.500 -0.109 0.000 0.761 64 K HN 0.079 nan 8.250 nan 0.000 0.448 65 D N -0.007 120.262 120.400 -0.219 0.000 2.369 65 D HA -0.043 4.603 4.640 0.009 0.000 0.231 65 D C 2.053 178.224 176.300 -0.215 0.000 0.967 65 D CA 0.706 54.594 54.000 -0.187 0.000 0.905 65 D CB 0.123 40.851 40.800 -0.120 0.000 1.044 65 D HN 0.035 nan 8.370 nan 0.000 0.487 66 V N 1.179 120.923 119.914 -0.282 0.000 2.346 66 V HA 0.054 4.179 4.120 0.009 0.000 0.244 66 V C 1.393 177.246 176.094 -0.402 0.000 1.037 66 V CA 1.399 63.531 62.300 -0.280 0.000 1.029 66 V CB -0.275 31.401 31.823 -0.245 0.000 0.663 66 V HN 0.184 nan 8.190 nan 0.000 0.454 67 A N 0.520 122.866 122.820 -0.789 0.000 3.204 67 A HA 0.485 4.811 4.320 0.009 0.000 0.327 67 A C -1.150 175.999 177.584 -0.726 0.000 0.998 67 A CA -0.919 50.579 52.037 -0.898 0.000 0.891 67 A CB 0.160 18.125 19.000 -1.726 0.000 1.061 67 A HN 0.332 nan 8.150 nan 0.000 0.478 68 P HA -0.198 nan 4.420 nan 0.000 0.217 68 P C 1.686 178.817 177.300 -0.282 0.000 1.148 68 P CA 1.823 64.643 63.100 -0.466 0.000 0.828 68 P CB -0.344 30.985 31.700 -0.618 0.000 0.783 69 C N -1.109 118.065 119.300 -0.211 0.000 2.437 69 C HA 0.019 4.484 4.460 0.009 0.000 0.283 69 C C 2.566 177.647 174.990 0.152 0.000 1.424 69 C CA 1.153 60.183 59.018 0.021 0.000 1.782 69 C CB -2.463 25.363 27.740 0.144 0.000 1.833 69 C HN 0.352 nan 8.230 nan 0.000 0.532 70 T N -3.217 111.260 114.554 -0.129 0.000 3.129 70 T HA 0.029 4.385 4.350 0.009 0.000 0.251 70 T C 0.402 175.081 174.700 -0.035 0.000 1.117 70 T CA 0.715 62.623 62.100 -0.321 0.000 1.034 70 T CB -0.560 67.619 68.868 -1.147 0.000 0.968 70 T HN 0.504 nan 8.240 nan 0.000 0.526 71 D N 3.083 123.481 120.400 -0.003 0.000 2.508 71 D HA 0.280 4.926 4.640 0.009 0.000 0.224 71 D C -0.274 176.130 176.300 0.173 0.000 1.171 71 D CA -0.075 53.971 54.000 0.077 0.000 1.006 71 D CB -0.297 40.478 40.800 -0.041 0.000 1.073 71 D HN 0.577 nan 8.370 nan 0.000 0.513 72 S N 1.697 117.545 115.700 0.247 0.000 2.596 72 S HA 0.516 4.991 4.470 0.009 0.000 0.270 72 S C -2.380 172.325 174.600 0.175 0.000 1.155 72 S CA -1.156 57.172 58.200 0.213 0.000 0.827 72 S CB 1.955 65.326 63.200 0.284 0.000 1.130 72 S HN -0.061 nan 8.310 nan 0.000 0.467 73 P HA -0.111 nan 4.420 nan 0.000 0.216 73 P C 1.332 178.654 177.300 0.036 0.000 1.150 73 P CA 1.320 64.442 63.100 0.036 0.000 0.837 73 P CB 0.009 31.720 31.700 0.019 0.000 0.786 74 E N -1.761 118.485 120.200 0.077 0.000 2.482 74 E HA -0.094 4.261 4.350 0.009 0.000 0.196 74 E C 1.088 177.618 176.600 -0.118 0.000 1.047 74 E CA 0.790 57.180 56.400 -0.017 0.000 0.869 74 E CB -0.550 29.168 29.700 0.029 0.000 0.836 74 E HN 0.250 nan 8.360 nan 0.000 0.520 75 F N -0.093 119.814 119.950 -0.072 0.000 2.199 75 F HA 0.123 4.652 4.527 0.002 0.000 0.244 75 F C 1.910 177.793 175.800 0.138 0.000 1.027 75 F CA -0.323 57.664 58.000 -0.021 0.000 1.207 75 F CB -0.708 38.261 39.000 -0.051 0.000 1.500 75 F HN -0.133 nan 8.300 nan 0.000 0.622 76 Y N 1.483 121.957 120.300 0.290 0.000 2.165 76 Y HA -0.021 4.534 4.550 0.008 0.000 0.286 76 Y C 2.228 178.051 175.900 -0.128 0.000 1.155 76 Y CA 1.811 59.740 58.100 -0.285 0.000 1.164 76 Y CB -1.076 37.077 38.460 -0.511 0.000 0.978 76 Y HN 0.196 nan 8.280 nan 0.000 0.513 77 G N 0.049 108.807 108.800 -0.070 0.000 2.421 77 G HA2 -0.273 3.692 3.960 0.009 0.000 0.216 77 G HA3 -0.273 3.692 3.960 0.009 0.000 0.216 77 G C 1.816 176.651 174.900 -0.108 0.000 1.171 77 G CA 0.959 45.952 45.100 -0.180 0.000 0.775 77 G HN 0.392 nan 8.290 nan 0.000 0.543 78 K N -0.655 119.729 120.400 -0.026 0.000 2.097 78 K HA -0.050 4.276 4.320 0.009 0.000 0.206 78 K C 2.143 178.755 176.600 0.020 0.000 1.049 78 K CA 1.044 57.316 56.287 -0.025 0.000 0.933 78 K CB -0.294 32.169 32.500 -0.062 0.000 0.717 78 K HN 0.336 nan 8.250 nan 0.000 0.442 79 F N 2.508 122.444 119.950 -0.024 0.000 2.069 79 F HA -0.233 4.300 4.527 0.010 0.000 0.298 79 F C 1.910 177.628 175.800 -0.138 0.000 1.113 79 F CA 1.600 59.598 58.000 -0.004 0.000 1.214 79 F CB 0.051 39.124 39.000 0.123 0.000 0.978 79 F HN -0.178 nan 8.300 nan 0.000 0.474 80 K N 0.777 121.056 120.400 -0.202 0.000 2.097 80 K HA -0.162 4.163 4.320 0.009 0.000 0.206 80 K C 1.923 178.343 176.600 -0.301 0.000 1.049 80 K CA 1.725 57.817 56.287 -0.325 0.000 0.933 80 K CB -0.661 31.651 32.500 -0.314 0.000 0.717 80 K HN 0.505 nan 8.250 nan 0.000 0.442 81 E N -0.199 119.869 120.200 -0.220 0.000 2.110 81 E HA -0.116 4.240 4.350 0.009 0.000 0.193 81 E C 2.120 178.619 176.600 -0.169 0.000 0.988 81 E CA 1.122 57.425 56.400 -0.162 0.000 0.804 81 E CB -0.200 29.433 29.700 -0.112 0.000 0.745 81 E HN 0.418 nan 8.360 nan 0.000 0.458 82 G N 0.870 109.544 108.800 -0.210 0.000 2.403 82 G HA2 -0.182 3.783 3.960 0.009 0.000 0.216 82 G HA3 -0.182 3.783 3.960 0.009 0.000 0.216 82 G C 1.742 176.493 174.900 -0.248 0.000 1.154 82 G CA 0.384 45.374 45.100 -0.183 0.000 0.784 82 G HN 0.100 nan 8.290 nan 0.000 0.538 83 V N 1.461 121.072 119.914 -0.506 0.000 2.343 83 V HA -0.114 4.012 4.120 0.009 0.000 0.247 83 V C 3.291 179.254 176.094 -0.218 0.000 1.051 83 V CA 2.013 63.983 62.300 -0.550 0.000 1.036 83 V CB -0.693 30.625 31.823 -0.843 0.000 0.654 83 V HN 0.457 nan 8.190 nan 0.000 0.451 84 A N 0.634 123.335 122.820 -0.200 0.000 1.898 84 A HA -0.179 4.147 4.320 0.009 0.000 0.216 84 A C 2.496 180.039 177.584 -0.068 0.000 1.181 84 A CA 2.143 54.112 52.037 -0.113 0.000 0.620 84 A CB -0.695 18.237 19.000 -0.113 0.000 0.819 84 A HN 0.673 nan 8.150 nan 0.000 0.442 85 S N -1.903 113.755 115.700 -0.069 0.000 2.489 85 S HA 0.321 4.796 4.470 0.009 0.000 0.228 85 S C 1.565 176.157 174.600 -0.013 0.000 0.995 85 S CA 1.220 59.398 58.200 -0.037 0.000 0.934 85 S CB -0.374 62.804 63.200 -0.036 0.000 0.771 85 S HN 1.963 nan 8.310 nan 0.000 0.522 86 G N 1.322 110.121 108.800 -0.001 0.000 2.159 86 G HA2 -0.278 3.687 3.960 0.009 0.000 0.256 86 G HA3 -0.278 3.687 3.960 0.009 0.000 0.256 86 G C 0.082 175.007 174.900 0.042 0.000 0.977 86 G CA 0.223 45.345 45.100 0.036 0.000 0.652 86 G HN 0.679 nan 8.290 nan 0.000 0.531 87 N N -0.333 118.384 118.700 0.028 0.000 2.723 87 N HA 0.422 5.167 4.740 0.009 0.000 0.290 87 N C -0.282 175.253 175.510 0.042 0.000 1.882 87 N CA -0.572 52.499 53.050 0.036 0.000 0.851 87 N CB 0.257 38.759 38.487 0.024 0.000 1.234 87 N HN 0.340 nan 8.380 nan 0.000 0.491 88 L N 1.900 123.161 121.223 0.063 0.000 2.361 88 L HA 0.510 4.856 4.340 0.009 0.000 0.278 88 L C -0.555 176.374 176.870 0.098 0.000 1.113 88 L CA 0.269 55.149 54.840 0.067 0.000 0.849 88 L CB 0.155 42.269 42.059 0.092 0.000 1.155 88 L HN 0.470 nan 8.230 nan 0.000 0.452 89 N N 2.518 121.283 118.700 0.109 0.000 3.507 89 N HA 0.243 4.989 4.740 0.009 0.000 0.212 89 N C -1.560 174.058 175.510 0.179 0.000 1.340 89 N CA -0.027 53.116 53.050 0.155 0.000 0.844 89 N CB 0.693 39.262 38.487 0.136 0.000 1.647 89 N HN 0.646 nan 8.380 nan 0.000 0.694 90 T N 2.281 116.986 114.554 0.252 0.000 2.889 90 T HA 0.625 4.980 4.350 0.009 0.000 0.315 90 T C -1.690 173.200 174.700 0.316 0.000 1.291 90 T CA -0.503 61.746 62.100 0.248 0.000 1.028 90 T CB 0.998 70.005 68.868 0.231 0.000 1.235 90 T HN 0.411 nan 8.240 nan 0.000 0.491 91 M N 4.684 124.418 119.600 0.224 0.000 2.393 91 M HA 0.765 5.251 4.480 0.009 0.000 0.299 91 M C -1.835 174.597 176.300 0.219 0.000 1.103 91 M CA -0.717 54.643 55.300 0.100 0.000 0.910 91 M CB 1.253 33.810 32.600 -0.071 0.000 1.659 91 M HN 0.722 nan 8.290 nan 0.000 0.445 92 F N 0.179 120.175 119.950 0.075 0.000 2.741 92 F HA 0.627 5.156 4.527 0.002 0.000 0.313 92 F C -1.439 174.425 175.800 0.106 0.000 1.153 92 F CA -1.085 56.961 58.000 0.077 0.000 0.931 92 F CB 0.924 39.968 39.000 0.072 0.000 1.335 92 F HN 0.466 nan 8.300 nan 0.000 0.460 93 E N 0.450 120.837 120.200 0.312 0.000 2.248 93 E HA 0.481 4.836 4.350 0.009 0.000 0.272 93 E C -1.896 174.963 176.600 0.431 0.000 1.008 93 E CA -0.727 55.797 56.400 0.207 0.000 0.856 93 E CB 2.349 32.124 29.700 0.124 0.000 1.120 93 E HN 0.646 nan 8.360 nan 0.000 0.397 94 Y N -0.504 119.857 120.300 0.101 0.000 2.689 94 Y HA 0.230 4.797 4.550 0.029 0.000 0.333 94 Y C -1.078 174.833 175.900 0.018 0.000 1.208 94 Y CA -0.499 57.715 58.100 0.189 0.000 1.055 94 Y CB 2.391 41.104 38.460 0.421 0.000 1.304 94 Y HN 0.343 nan 8.280 nan 0.000 0.455 95 T N 3.784 118.318 114.554 -0.033 0.000 2.809 95 T HA 0.477 4.833 4.350 0.009 0.000 0.284 95 T C -1.537 173.367 174.700 0.340 0.000 0.992 95 T CA -0.382 61.742 62.100 0.040 0.000 0.957 95 T CB 0.178 69.035 68.868 -0.018 0.000 0.942 95 T HN 0.214 nan 8.240 nan 0.000 0.439 96 F N 3.978 124.059 119.950 0.218 0.000 2.405 96 F HA 0.387 4.921 4.527 0.011 0.000 0.355 96 F C 0.954 176.836 175.800 0.136 0.000 1.121 96 F CA -1.889 56.238 58.000 0.212 0.000 1.112 96 F CB 1.148 40.274 39.000 0.211 0.000 1.126 96 F HN 0.596 nan 8.300 nan 0.000 0.481 97 D N 0.675 121.260 120.400 0.308 0.000 2.563 97 D HA 0.009 4.655 4.640 0.009 0.000 0.256 97 D C -0.682 175.724 176.300 0.177 0.000 1.400 97 D CA -0.130 53.986 54.000 0.194 0.000 0.800 97 D CB -0.958 39.930 40.800 0.146 0.000 1.145 97 D HN 0.244 nan 8.370 nan 0.000 0.501 98 Y N 2.662 122.977 120.300 0.024 0.000 2.383 98 Y HA 0.318 4.870 4.550 0.003 0.000 0.344 98 Y C 0.596 176.480 175.900 -0.026 0.000 0.986 98 Y CA -0.147 57.938 58.100 -0.024 0.000 1.175 98 Y CB 0.429 38.840 38.460 -0.082 0.000 1.152 98 Y HN 0.029 nan 8.280 nan 0.000 0.511 99 Q N 5.261 124.781 119.800 -0.466 0.000 2.453 99 Q HA -0.237 4.109 4.340 0.009 0.000 0.294 99 Q C -1.072 174.823 176.000 -0.176 0.000 1.295 99 Q CA 1.259 56.813 55.803 -0.414 0.000 0.853 99 Q CB -1.397 26.946 28.738 -0.659 0.000 1.193 99 Q HN 0.798 nan 8.270 nan 0.000 0.461 100 M N -4.654 114.903 119.600 -0.072 0.000 2.755 100 M HA 0.401 4.887 4.480 0.009 0.000 0.276 100 M C -0.751 175.569 176.300 0.032 0.000 1.129 100 M CA -1.012 54.288 55.300 0.000 0.000 0.832 100 M CB 1.354 33.983 32.600 0.049 0.000 1.700 100 M HN -0.164 nan 8.290 nan 0.000 0.518 101 T N 2.446 117.024 114.554 0.040 0.000 2.916 101 T HA 0.284 4.639 4.350 0.009 0.000 0.303 101 T C -2.471 172.272 174.700 0.072 0.000 1.025 101 T CA -0.192 61.935 62.100 0.044 0.000 1.142 101 T CB -0.048 68.842 68.868 0.037 0.000 0.947 101 T HN 0.427 nan 8.240 nan 0.000 0.544 102 P HA 0.078 nan 4.420 nan 0.000 0.256 102 P C -0.716 176.632 177.300 0.080 0.000 1.173 102 P CA 0.329 63.479 63.100 0.083 0.000 0.768 102 P CB 0.177 31.911 31.700 0.057 0.000 0.758 103 T N 4.392 119.013 114.554 0.111 0.000 2.840 103 T HA 0.265 4.621 4.350 0.009 0.000 0.287 103 T C -0.197 174.517 174.700 0.023 0.000 0.991 103 T CA -0.942 61.205 62.100 0.079 0.000 0.964 103 T CB 0.980 69.920 68.868 0.120 0.000 0.954 103 T HN 0.148 nan 8.240 nan 0.000 0.438 104 K N 2.446 122.839 120.400 -0.012 0.000 2.298 104 K HA 0.587 4.913 4.320 0.009 0.000 0.280 104 K C 0.145 176.681 176.600 -0.107 0.000 1.032 104 K CA -0.584 55.672 56.287 -0.052 0.000 0.958 104 K CB 0.860 33.342 32.500 -0.030 0.000 0.978 104 K HN 0.481 nan 8.250 nan 0.000 0.472 105 V N -0.897 118.910 119.914 -0.178 0.000 3.160 105 V HA 0.553 4.679 4.120 0.009 0.000 0.310 105 V C -1.079 174.911 176.094 -0.172 0.000 1.181 105 V CA -1.179 60.986 62.300 -0.225 0.000 1.047 105 V CB 1.922 33.497 31.823 -0.413 0.000 1.068 105 V HN 0.720 nan 8.190 nan 0.000 0.441 106 K N 0.792 121.072 120.400 -0.199 0.000 2.292 106 K HA 0.808 5.134 4.320 0.009 0.000 0.257 106 K C -1.701 174.844 176.600 -0.092 0.000 0.940 106 K CA -0.590 55.606 56.287 -0.152 0.000 0.811 106 K CB 2.120 34.500 32.500 -0.200 0.000 1.120 106 K HN 0.722 nan 8.250 nan 0.000 0.428 107 V N 3.687 123.487 119.914 -0.190 0.000 2.628 107 V HA 0.322 4.448 4.120 0.009 0.000 0.306 107 V C -0.789 175.215 176.094 -0.150 0.000 1.045 107 V CA -0.774 61.393 62.300 -0.222 0.000 0.905 107 V CB 1.572 32.917 31.823 -0.797 0.000 0.997 107 V HN 0.843 nan 8.190 nan 0.000 0.436 108 H N 5.040 124.081 119.070 -0.047 0.000 2.906 108 H HA 0.549 5.110 4.556 0.008 0.000 0.324 108 H C -1.087 174.234 175.328 -0.011 0.000 0.973 108 H CA -0.859 55.129 56.048 -0.100 0.000 1.321 108 H CB 1.157 30.713 29.762 -0.342 0.000 1.535 108 H HN 0.576 nan 8.280 nan 0.000 0.518 109 M N 4.394 124.017 119.600 0.039 0.000 2.264 109 M HA 0.256 4.742 4.480 0.009 0.000 0.352 109 M C -0.707 175.544 176.300 -0.082 0.000 1.173 109 M CA -0.426 54.867 55.300 -0.011 0.000 1.075 109 M CB 1.681 34.396 32.600 0.191 0.000 1.621 109 M HN 0.398 nan 8.290 nan 0.000 0.457 110 K N 3.036 123.379 120.400 -0.095 0.000 2.543 110 K HA 0.318 4.643 4.320 0.009 0.000 0.255 110 K C -1.351 175.342 176.600 0.155 0.000 0.934 110 K CA -0.756 55.529 56.287 -0.003 0.000 0.810 110 K CB 1.575 33.995 32.500 -0.132 0.000 1.315 110 K HN 0.573 nan 8.250 nan 0.000 0.433 111 K N 2.437 122.930 120.400 0.155 0.000 2.436 111 K HA 0.531 4.857 4.320 0.009 0.000 0.275 111 K C -0.142 176.521 176.600 0.104 0.000 0.999 111 K CA -0.334 56.009 56.287 0.092 0.000 0.980 111 K CB 0.962 33.500 32.500 0.063 0.000 0.919 111 K HN 0.495 nan 8.250 nan 0.000 0.484 112 A N 3.427 126.226 122.820 -0.036 0.000 2.272 112 A HA 0.224 4.549 4.320 0.009 0.000 0.275 112 A C 1.144 178.746 177.584 0.031 0.000 1.096 112 A CA -0.812 51.306 52.037 0.134 0.000 0.822 112 A CB 0.152 19.086 19.000 -0.110 0.000 1.088 112 A HN 0.882 nan 8.150 nan 0.000 0.495 113 L N 0.789 122.070 121.223 0.096 0.000 2.201 113 L HA -0.145 4.201 4.340 0.009 0.000 0.212 113 L C 2.793 179.658 176.870 -0.009 0.000 1.105 113 L CA 1.605 56.469 54.840 0.041 0.000 0.775 113 L CB -0.524 41.573 42.059 0.062 0.000 0.913 113 L HN 0.966 nan 8.230 nan 0.000 0.440 114 S N -0.088 115.593 115.700 -0.032 0.000 2.400 114 S HA -0.138 4.337 4.470 0.009 0.000 0.232 114 S C 1.779 176.326 174.600 -0.088 0.000 1.025 114 S CA 1.032 59.197 58.200 -0.058 0.000 0.993 114 S CB -0.480 62.672 63.200 -0.080 0.000 0.808 114 S HN 0.576 nan 8.310 nan 0.000 0.478 115 G N 1.969 110.678 108.800 -0.151 0.000 2.179 115 G HA2 -0.268 3.698 3.960 0.009 0.000 0.260 115 G HA3 -0.268 3.698 3.960 0.009 0.000 0.260 115 G C 0.328 175.108 174.900 -0.200 0.000 0.977 115 G CA 0.616 45.622 45.100 -0.157 0.000 0.641 115 G HN 0.820 nan 8.290 nan 0.000 0.533 116 D N -0.470 119.780 120.400 -0.250 0.000 2.527 116 D HA 0.285 4.931 4.640 0.009 0.000 0.224 116 D C 0.634 176.785 176.300 -0.248 0.000 1.217 116 D CA 0.862 54.768 54.000 -0.157 0.000 0.819 116 D CB -0.031 40.739 40.800 -0.050 0.000 1.061 116 D HN 0.919 nan 8.370 nan 0.000 0.515 117 S N -0.563 114.776 115.700 -0.603 0.000 2.595 117 S HA 0.722 5.198 4.470 0.009 0.000 0.281 117 S C -1.439 172.537 174.600 -1.040 0.000 1.117 117 S CA -0.714 57.159 58.200 -0.546 0.000 0.873 117 S CB 1.661 64.632 63.200 -0.382 0.000 1.108 117 S HN 0.079 nan 8.310 nan 0.000 0.477 118 Y N -1.095 119.069 120.300 -0.226 0.000 2.524 118 Y HA 0.646 5.201 4.550 0.009 0.000 0.347 118 Y C -1.114 174.588 175.900 -0.330 0.000 1.005 118 Y CA -1.108 56.897 58.100 -0.158 0.000 1.025 118 Y CB 1.180 39.705 38.460 0.108 0.000 1.275 118 Y HN 0.808 nan 8.280 nan 0.000 0.460 119 W N 1.161 122.414 121.300 -0.077 0.000 2.551 119 W HA 0.751 5.415 4.660 0.007 0.000 0.330 119 W C -1.151 175.023 176.519 -0.575 0.000 1.063 119 W CA -0.898 56.168 57.345 -0.464 0.000 1.222 119 W CB 1.662 30.581 29.460 -0.902 0.000 1.349 119 W HN 0.127 nan 8.180 nan 0.000 0.536 120 V N 4.326 124.028 119.914 -0.353 0.000 2.409 120 V HA 0.369 4.495 4.120 0.009 0.000 0.290 120 V C -0.851 175.108 176.094 -0.225 0.000 1.017 120 V CA -0.918 61.233 62.300 -0.249 0.000 0.841 120 V CB 0.230 31.945 31.823 -0.181 0.000 1.003 120 V HN 0.251 nan 8.190 nan 0.000 0.426 121 F N 3.817 123.862 119.950 0.159 0.000 2.450 121 F HA 0.802 5.333 4.527 0.007 0.000 0.332 121 F C 0.141 176.177 175.800 0.393 0.000 1.093 121 F CA -1.047 57.106 58.000 0.255 0.000 1.003 121 F CB 1.959 40.970 39.000 0.018 0.000 1.151 121 F HN 0.155 nan 8.300 nan 0.000 0.474 122 V N 2.268 122.564 119.914 0.638 0.000 2.760 122 V HA 0.611 4.736 4.120 0.009 0.000 0.309 122 V C -0.901 175.300 176.094 0.178 0.000 1.077 122 V CA -1.180 61.351 62.300 0.386 0.000 0.910 122 V CB 2.319 34.369 31.823 0.379 0.000 1.008 122 V HN 0.790 nan 8.190 nan 0.000 0.424 123 K N 2.947 123.251 120.400 -0.160 0.000 2.532 123 K HA 0.739 5.065 4.320 0.009 0.000 0.265 123 K C -0.976 175.492 176.600 -0.221 0.000 0.948 123 K CA -1.111 55.023 56.287 -0.255 0.000 0.842 123 K CB 2.431 34.572 32.500 -0.598 0.000 1.392 123 K HN 0.474 nan 8.250 nan 0.000 0.436 124 R N 0.952 121.375 120.500 -0.129 0.000 2.594 124 R HA 0.325 4.671 4.340 0.009 0.000 0.272 124 R C 0.308 176.534 176.300 -0.123 0.000 1.074 124 R CA -0.498 55.544 56.100 -0.098 0.000 1.105 124 R CB 0.916 31.190 30.300 -0.043 0.000 1.008 124 R HN 0.594 nan 8.270 nan 0.000 0.472 125 V N 0.000 119.855 119.914 -0.098 0.000 2.409 125 V HA 0.000 4.126 4.120 0.009 0.000 0.244 125 V CA 0.000 62.250 62.300 -0.084 0.000 1.235 125 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556