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 1gsx_1_A DATA FIRST_RESID 4 DATA SEQUENCE VAFGSEDIEN TLAKMDDGQL DGLAFGAIQL DGDGNILQYN AAESDITSRD 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 0.000 176.187 176.094 0.156 0.000 1.182 4 V CA 0.000 62.326 62.300 0.043 0.000 1.235 4 V CB 0.000 31.831 31.823 0.014 0.000 1.184 5 A N 0.178 123.040 122.820 0.069 0.000 2.320 5 A HA 0.799 5.123 4.320 0.006 0.000 0.334 5 A C -0.765 176.715 177.584 -0.173 0.000 1.147 5 A CA -0.453 51.628 52.037 0.074 0.000 0.820 5 A CB 0.752 19.766 19.000 0.022 0.000 1.218 5 A HN 0.358 nan 8.150 nan 0.000 0.482 6 F N 1.884 121.571 119.950 -0.438 0.000 2.608 6 F HA 0.397 4.931 4.527 0.011 0.000 0.380 6 F C 1.406 176.926 175.800 -0.466 0.000 1.083 6 F CA 1.544 59.044 58.000 -0.833 0.000 1.266 6 F CB 0.350 39.022 39.000 -0.547 0.000 1.076 6 F HN 1.271 nan 8.300 nan 0.000 0.574 7 G N 2.902 111.137 108.800 -0.943 0.000 2.176 7 G HA2 -0.269 3.694 3.960 0.006 0.000 0.253 7 G HA3 -0.269 3.694 3.960 0.006 0.000 0.253 7 G C 0.328 175.018 174.900 -0.351 0.000 0.979 7 G CA 0.136 44.879 45.100 -0.595 0.000 0.641 7 G HN 0.854 nan 8.290 nan 0.000 0.530 8 S N 0.783 116.292 115.700 -0.319 0.000 2.552 8 S HA 0.250 4.724 4.470 0.006 0.000 0.289 8 S C 1.372 175.889 174.600 -0.140 0.000 1.304 8 S CA -0.114 57.970 58.200 -0.194 0.000 1.063 8 S CB 1.203 64.294 63.200 -0.182 0.000 0.848 8 S HN 0.325 nan 8.310 nan 0.000 0.499 9 E N 1.790 121.935 120.200 -0.091 0.000 2.204 9 E HA -0.149 4.205 4.350 0.006 0.000 0.195 9 E C 0.883 177.465 176.600 -0.030 0.000 0.990 9 E CA 0.988 57.359 56.400 -0.048 0.000 0.821 9 E CB -0.058 29.619 29.700 -0.038 0.000 0.750 9 E HN 0.772 nan 8.360 nan 0.000 0.477 10 D N -0.477 119.892 120.400 -0.051 0.000 2.593 10 D HA -0.015 4.629 4.640 0.006 0.000 0.241 10 D C 1.485 177.740 176.300 -0.075 0.000 1.257 10 D CA -0.342 53.634 54.000 -0.040 0.000 0.828 10 D CB -0.273 40.508 40.800 -0.031 0.000 1.049 10 D HN 0.011 nan 8.370 nan 0.000 0.490 11 I N 2.312 122.805 120.570 -0.130 0.000 2.248 11 I HA -0.289 3.884 4.170 0.006 0.000 0.248 11 I C 2.224 178.207 176.117 -0.224 0.000 1.107 11 I CA 1.705 62.858 61.300 -0.246 0.000 1.373 11 I CB -0.156 37.560 38.000 -0.472 0.000 1.055 11 I HN 0.096 nan 8.210 nan 0.000 0.418 12 E N 0.192 120.328 120.200 -0.106 0.000 2.204 12 E HA -0.277 4.077 4.350 0.006 0.000 0.194 12 E C 1.733 178.354 176.600 0.035 0.000 0.989 12 E CA 1.440 57.831 56.400 -0.015 0.000 0.824 12 E CB -1.276 28.512 29.700 0.148 0.000 0.756 12 E HN 0.697 nan 8.360 nan 0.000 0.477 13 N N 1.165 119.868 118.700 0.005 0.000 2.135 13 N HA -0.098 4.646 4.740 0.006 0.000 0.186 13 N C 1.499 177.011 175.510 0.003 0.000 1.027 13 N CA 2.024 55.084 53.050 0.018 0.000 0.849 13 N CB -0.112 38.379 38.487 0.006 0.000 1.002 13 N HN 0.139 nan 8.380 nan 0.000 0.425 14 T N 1.565 116.096 114.554 -0.038 0.000 2.708 14 T HA -0.081 4.273 4.350 0.006 0.000 0.266 14 T C 1.816 176.492 174.700 -0.040 0.000 1.037 14 T CA 0.892 62.966 62.100 -0.044 0.000 1.146 14 T CB -0.140 68.684 68.868 -0.072 0.000 0.865 14 T HN 0.090 nan 8.240 nan 0.000 0.435 15 L N 1.028 122.195 121.223 -0.093 0.000 2.478 15 L HA 0.283 4.626 4.340 0.006 0.000 0.223 15 L C 2.623 179.587 176.870 0.157 0.000 1.140 15 L CA 0.488 55.279 54.840 -0.080 0.000 0.842 15 L CB -1.137 40.640 42.059 -0.470 0.000 0.953 15 L HN 0.203 nan 8.230 nan 0.000 0.452 16 A N 0.891 123.815 122.820 0.174 0.000 1.948 16 A HA -0.288 4.035 4.320 0.006 0.000 0.220 16 A C 2.277 179.963 177.584 0.170 0.000 1.177 16 A CA 2.299 54.474 52.037 0.229 0.000 0.636 16 A CB -0.395 18.693 19.000 0.147 0.000 0.815 16 A HN 0.517 nan 8.150 nan 0.000 0.449 17 K N -0.684 119.783 120.400 0.113 0.000 2.314 17 K HA 0.226 4.550 4.320 0.006 0.000 0.198 17 K C 0.640 177.292 176.600 0.087 0.000 1.045 17 K CA 0.367 56.704 56.287 0.083 0.000 0.988 17 K CB -0.487 32.044 32.500 0.051 0.000 0.783 17 K HN 0.426 nan 8.250 nan 0.000 0.484 18 M N 3.080 122.742 119.600 0.102 0.000 2.251 18 M HA 0.005 4.488 4.480 0.006 0.000 0.343 18 M C -0.358 176.010 176.300 0.113 0.000 1.245 18 M CA 0.133 55.489 55.300 0.094 0.000 1.061 18 M CB 0.122 32.772 32.600 0.083 0.000 1.723 18 M HN 0.306 nan 8.290 nan 0.000 0.449 19 D N 1.364 121.811 120.400 0.078 0.000 2.529 19 D HA 0.170 4.814 4.640 0.006 0.000 0.273 19 D C 0.282 176.627 176.300 0.076 0.000 1.197 19 D CA -0.592 53.451 54.000 0.072 0.000 1.070 19 D CB 0.491 41.319 40.800 0.047 0.000 1.134 19 D HN 0.467 nan 8.370 nan 0.000 0.590 20 D N -0.245 120.195 120.400 0.067 0.000 2.158 20 D HA -0.137 4.507 4.640 0.006 0.000 0.197 20 D C 2.048 178.379 176.300 0.051 0.000 0.995 20 D CA 1.762 55.803 54.000 0.068 0.000 0.846 20 D CB -0.683 40.151 40.800 0.058 0.000 0.941 20 D HN 0.655 nan 8.370 nan 0.000 0.456 21 G N 1.045 109.868 108.800 0.038 0.000 2.480 21 G HA2 -0.317 3.647 3.960 0.006 0.000 0.216 21 G HA3 -0.317 3.647 3.960 0.006 0.000 0.216 21 G C 1.578 176.487 174.900 0.015 0.000 1.200 21 G CA 0.865 45.980 45.100 0.024 0.000 0.782 21 G HN 0.244 nan 8.290 nan 0.000 0.554 22 Q N -0.337 119.472 119.800 0.016 0.000 2.224 22 Q HA 0.107 4.451 4.340 0.006 0.000 0.203 22 Q C 2.356 178.346 176.000 -0.016 0.000 0.970 22 Q CA 0.469 56.272 55.803 -0.001 0.000 0.865 22 Q CB -0.366 28.375 28.738 0.005 0.000 0.922 22 Q HN 0.405 nan 8.270 nan 0.000 0.445 23 L N 0.706 121.938 121.223 0.014 0.000 2.093 23 L HA -0.152 4.191 4.340 0.006 0.000 0.208 23 L C 1.094 177.942 176.870 -0.036 0.000 1.085 23 L CA 1.728 56.574 54.840 0.010 0.000 0.755 23 L CB -0.357 41.763 42.059 0.102 0.000 0.904 23 L HN 0.140 nan 8.230 nan 0.000 0.435 24 D N -0.782 119.612 120.400 -0.010 0.000 2.351 24 D HA -0.082 4.561 4.640 0.006 0.000 0.216 24 D C 1.969 178.236 176.300 -0.055 0.000 0.968 24 D CA 1.111 55.099 54.000 -0.019 0.000 0.899 24 D CB -0.160 40.644 40.800 0.007 0.000 0.907 24 D HN 0.479 nan 8.370 nan 0.000 0.514 25 G N -0.151 108.606 108.800 -0.071 0.000 2.813 25 G HA2 0.063 4.027 3.960 0.006 0.000 0.209 25 G HA3 0.063 4.027 3.960 0.006 0.000 0.209 25 G C 0.768 175.578 174.900 -0.149 0.000 1.150 25 G CA -0.221 44.828 45.100 -0.085 0.000 0.785 25 G HN 0.187 nan 8.290 nan 0.000 0.535 26 L N 0.367 121.439 121.223 -0.251 0.000 2.467 26 L HA 0.313 4.656 4.340 0.006 0.000 0.270 26 L C 1.838 178.471 176.870 -0.395 0.000 1.205 26 L CA -0.366 54.188 54.840 -0.477 0.000 0.828 26 L CB 1.118 42.634 42.059 -0.904 0.000 1.101 26 L HN 0.092 nan 8.230 nan 0.000 0.479 27 A N 2.603 125.214 122.820 -0.348 0.000 2.169 27 A HA 0.125 4.449 4.320 0.006 0.000 0.212 27 A C 0.337 177.926 177.584 0.008 0.000 1.153 27 A CA 0.405 52.388 52.037 -0.091 0.000 0.756 27 A CB -0.420 18.609 19.000 0.049 0.000 0.813 27 A HN 0.577 nan 8.150 nan 0.000 0.471 28 F N -3.099 116.883 119.950 0.053 0.000 2.598 28 F HA 0.757 5.286 4.527 0.004 0.000 0.327 28 F C 0.477 176.353 175.800 0.127 0.000 1.057 28 F CA -1.634 56.433 58.000 0.111 0.000 0.957 28 F CB 0.377 39.527 39.000 0.250 0.000 1.278 28 F HN -0.027 nan 8.300 nan 0.000 0.484 29 G N 0.167 109.183 108.800 0.360 0.000 2.442 29 G HA2 0.493 4.457 3.960 0.006 0.000 0.249 29 G HA3 0.493 4.457 3.960 0.006 0.000 0.249 29 G C -1.200 173.933 174.900 0.389 0.000 1.263 29 G CA -0.140 45.096 45.100 0.227 0.000 0.846 29 G HN 1.120 nan 8.290 nan 0.000 0.555 30 A N 2.206 125.152 122.820 0.211 0.000 2.375 30 A HA 0.721 5.045 4.320 0.006 0.000 0.295 30 A C -0.544 177.136 177.584 0.161 0.000 1.066 30 A CA -0.549 51.709 52.037 0.368 0.000 0.722 30 A CB 1.027 20.273 19.000 0.410 0.000 1.206 30 A HN 0.654 nan 8.150 nan 0.000 0.435 31 I N 1.378 122.011 120.570 0.104 0.000 2.545 31 I HA 0.426 4.600 4.170 0.006 0.000 0.292 31 I C -0.174 175.922 176.117 -0.035 0.000 1.040 31 I CA -0.448 60.829 61.300 -0.039 0.000 1.068 31 I CB 2.286 40.132 38.000 -0.256 0.000 1.251 31 I HN 0.749 nan 8.210 nan 0.000 0.424 32 Q N 6.145 125.866 119.800 -0.132 0.000 2.316 32 Q HA 0.705 5.048 4.340 0.006 0.000 0.264 32 Q C -1.767 174.095 176.000 -0.230 0.000 0.987 32 Q CA -0.643 54.923 55.803 -0.395 0.000 0.852 32 Q CB 2.069 30.400 28.738 -0.679 0.000 1.287 32 Q HN 0.592 nan 8.270 nan 0.000 0.448 33 L N 2.412 123.540 121.223 -0.157 0.000 2.354 33 L HA 0.496 4.839 4.340 0.006 0.000 0.264 33 L C -0.428 176.548 176.870 0.178 0.000 1.008 33 L CA -1.133 53.702 54.840 -0.008 0.000 0.819 33 L CB 1.852 43.885 42.059 -0.043 0.000 1.339 33 L HN 0.769 nan 8.230 nan 0.000 0.420 34 D N 0.346 120.864 120.400 0.198 0.000 2.506 34 D HA 0.189 4.832 4.640 0.006 0.000 0.272 34 D C 1.237 177.825 176.300 0.480 0.000 1.214 34 D CA -0.210 53.955 54.000 0.275 0.000 1.067 34 D CB 0.616 41.505 40.800 0.149 0.000 1.117 34 D HN 0.550 nan 8.370 nan 0.000 0.578 35 G N -0.921 108.133 108.800 0.425 0.000 2.475 35 G HA2 -0.259 3.704 3.960 0.006 0.000 0.220 35 G HA3 -0.259 3.704 3.960 0.006 0.000 0.220 35 G C 0.830 175.904 174.900 0.290 0.000 1.125 35 G CA 0.774 46.035 45.100 0.267 0.000 0.755 35 G HN 0.551 nan 8.290 nan 0.000 0.565 36 D N 0.131 120.699 120.400 0.280 0.000 2.340 36 D HA 0.184 4.827 4.640 0.006 0.000 0.220 36 D C 1.913 178.422 176.300 0.348 0.000 1.039 36 D CA 0.857 55.023 54.000 0.277 0.000 0.866 36 D CB 0.093 40.997 40.800 0.173 0.000 0.913 36 D HN 0.421 nan 8.370 nan 0.000 0.523 37 G N 1.222 110.245 108.800 0.372 0.000 2.141 37 G HA2 -0.240 3.723 3.960 0.006 0.000 0.242 37 G HA3 -0.240 3.723 3.960 0.006 0.000 0.242 37 G C 0.104 175.055 174.900 0.085 0.000 0.982 37 G CA -0.498 44.741 45.100 0.232 0.000 0.662 37 G HN 0.181 nan 8.290 nan 0.000 0.527 38 N N 0.274 119.032 118.700 0.096 0.000 2.530 38 N HA 0.365 5.109 4.740 0.006 0.000 0.273 38 N C 0.736 176.252 175.510 0.010 0.000 1.173 38 N CA -0.049 53.026 53.050 0.041 0.000 0.967 38 N CB 0.913 39.428 38.487 0.045 0.000 1.109 38 N HN 0.320 nan 8.380 nan 0.000 0.453 39 I N 2.810 123.376 120.570 -0.006 0.000 2.452 39 I HA -0.007 4.166 4.170 0.006 0.000 0.287 39 I C 1.483 177.594 176.117 -0.009 0.000 1.079 39 I CA -0.087 61.206 61.300 -0.011 0.000 1.387 39 I CB 0.625 38.639 38.000 0.023 0.000 1.404 39 I HN 0.365 nan 8.210 nan 0.000 0.522 40 L N 5.250 126.455 121.223 -0.030 0.000 2.286 40 L HA 0.195 4.538 4.340 0.006 0.000 0.203 40 L C 0.594 177.455 176.870 -0.014 0.000 1.068 40 L CA 0.540 55.357 54.840 -0.039 0.000 0.811 40 L CB -0.097 41.907 42.059 -0.092 0.000 0.989 40 L HN 0.624 nan 8.230 nan 0.000 0.467 41 Q N -1.208 118.592 119.800 0.000 0.000 2.416 41 Q HA 0.434 4.777 4.340 0.006 0.000 0.281 41 Q C -1.898 174.205 176.000 0.172 0.000 1.067 41 Q CA -0.602 55.245 55.803 0.074 0.000 0.809 41 Q CB 3.199 31.973 28.738 0.061 0.000 1.418 41 Q HN -0.023 nan 8.270 nan 0.000 0.411 42 Y N 2.441 122.767 120.300 0.042 0.000 2.298 42 Y HA 0.207 4.759 4.550 0.004 0.000 0.322 42 Y C -1.084 174.858 175.900 0.070 0.000 1.138 42 Y CA -0.839 57.294 58.100 0.055 0.000 1.127 42 Y CB 0.919 39.399 38.460 0.033 0.000 1.178 42 Y HN 0.804 nan 8.280 nan 0.000 0.428 43 N N 3.164 121.890 118.700 0.043 0.000 2.413 43 N HA 0.353 5.097 4.740 0.006 0.000 0.266 43 N C 0.935 176.484 175.510 0.064 0.000 1.238 43 N CA 0.247 53.335 53.050 0.062 0.000 0.972 43 N CB 1.103 39.603 38.487 0.022 0.000 1.210 43 N HN 0.647 nan 8.380 nan 0.000 0.547 44 A N 0.366 123.220 122.820 0.056 0.000 1.908 44 A HA -0.055 4.269 4.320 0.006 0.000 0.218 44 A C 2.209 179.820 177.584 0.045 0.000 1.181 44 A CA 2.548 54.620 52.037 0.059 0.000 0.627 44 A CB -1.485 17.534 19.000 0.032 0.000 0.818 44 A HN 0.912 nan 8.150 nan 0.000 0.445 45 A N -0.489 122.335 122.820 0.007 0.000 1.902 45 A HA -0.148 4.176 4.320 0.006 0.000 0.217 45 A C 1.978 179.588 177.584 0.042 0.000 1.181 45 A CA 2.155 54.201 52.037 0.015 0.000 0.623 45 A CB -0.462 18.527 19.000 -0.018 0.000 0.818 45 A HN 0.560 nan 8.150 nan 0.000 0.443 46 E N 0.009 120.205 120.200 -0.008 0.000 2.072 46 E HA -0.134 4.219 4.350 0.006 0.000 0.191 46 E C 2.194 178.852 176.600 0.095 0.000 0.985 46 E CA 1.458 57.830 56.400 -0.047 0.000 0.801 46 E CB -0.418 29.006 29.700 -0.461 0.000 0.750 46 E HN 0.464 nan 8.360 nan 0.000 0.452 47 S N -0.101 115.707 115.700 0.180 0.000 2.383 47 S HA -0.189 4.284 4.470 0.006 0.000 0.229 47 S C 1.419 176.119 174.600 0.166 0.000 1.030 47 S CA 1.650 60.019 58.200 0.281 0.000 1.002 47 S CB -0.510 62.834 63.200 0.239 0.000 0.829 47 S HN 0.326 nan 8.310 nan 0.000 0.467 48 D N 0.919 121.389 120.400 0.117 0.000 2.178 48 D HA -0.023 4.621 4.640 0.006 0.000 0.201 48 D C 1.832 178.192 176.300 0.101 0.000 0.980 48 D CA 1.059 55.112 54.000 0.089 0.000 0.842 48 D CB -0.254 40.584 40.800 0.064 0.000 0.948 48 D HN 0.493 nan 8.370 nan 0.000 0.472 49 I N 0.534 121.181 120.570 0.129 0.000 2.333 49 I HA -0.163 4.011 4.170 0.006 0.000 0.246 49 I C 2.360 178.587 176.117 0.184 0.000 1.106 49 I CA 1.380 62.772 61.300 0.154 0.000 1.411 49 I CB -0.117 37.999 38.000 0.193 0.000 1.082 49 I HN 0.042 nan 8.210 nan 0.000 0.420 50 T N -3.174 111.504 114.554 0.207 0.000 3.022 50 T HA 0.079 4.432 4.350 0.006 0.000 0.250 50 T C 1.282 176.058 174.700 0.126 0.000 1.060 50 T CA 0.635 62.851 62.100 0.194 0.000 1.013 50 T CB 0.268 69.278 68.868 0.238 0.000 0.982 50 T HN 0.442 nan 8.240 nan 0.000 0.508 51 S N -0.378 115.393 115.700 0.119 0.000 2.596 51 S HA -0.204 4.270 4.470 0.006 0.000 0.260 51 S C 0.168 174.801 174.600 0.055 0.000 1.282 51 S CA 0.602 58.844 58.200 0.071 0.000 1.357 51 S CB -1.907 61.312 63.200 0.032 0.000 1.674 51 S HN 0.672 nan 8.310 nan 0.000 0.641 52 R N 2.857 123.405 120.500 0.081 0.000 2.623 52 R HA 0.526 4.869 4.340 0.006 0.000 0.271 52 R C -0.152 176.136 176.300 -0.019 0.000 1.043 52 R CA 0.303 56.397 56.100 -0.011 0.000 1.083 52 R CB 0.101 30.334 30.300 -0.111 0.000 0.974 52 R HN 0.494 nan 8.270 nan 0.000 0.436 53 D N 3.633 123.987 120.400 -0.077 0.000 2.316 53 D HA 0.152 4.796 4.640 0.006 0.000 0.245 53 D C -1.757 174.473 176.300 -0.117 0.000 1.171 53 D CA -2.311 51.657 54.000 -0.053 0.000 0.856 53 D CB 1.270 42.041 40.800 -0.048 0.000 1.090 53 D HN 0.168 nan 8.370 nan 0.000 0.476 54 P HA -0.253 nan 4.420 nan 0.000 0.213 54 P C 1.089 178.347 177.300 -0.070 0.000 1.176 54 P CA 2.298 65.379 63.100 -0.032 0.000 0.919 54 P CB 0.087 31.861 31.700 0.122 0.000 0.791 55 K N 0.098 120.481 120.400 -0.028 0.000 2.127 55 K HA -0.236 4.088 4.320 0.006 0.000 0.208 55 K C 2.016 178.581 176.600 -0.057 0.000 1.047 55 K CA 1.900 58.170 56.287 -0.029 0.000 0.927 55 K CB -1.490 31.001 32.500 -0.014 0.000 0.716 55 K HN 0.204 nan 8.250 nan 0.000 0.450 56 Q N 0.303 120.054 119.800 -0.081 0.000 2.123 56 Q HA -0.049 4.294 4.340 0.006 0.000 0.199 56 Q C 2.098 178.022 176.000 -0.126 0.000 0.966 56 Q CA 1.637 57.385 55.803 -0.092 0.000 0.845 56 Q CB 0.024 28.707 28.738 -0.091 0.000 0.907 56 Q HN 0.453 nan 8.270 nan 0.000 0.439 57 V N -1.909 117.882 119.914 -0.205 0.000 3.235 57 V HA 0.045 4.169 4.120 0.006 0.000 0.259 57 V C 1.021 177.025 176.094 -0.151 0.000 1.133 57 V CA -0.072 62.085 62.300 -0.238 0.000 1.128 57 V CB -0.290 31.247 31.823 -0.477 0.000 0.757 57 V HN 0.071 nan 8.190 nan 0.000 0.469 58 I N 2.657 123.163 120.570 -0.107 0.000 2.752 58 I HA 0.347 4.521 4.170 0.006 0.000 0.289 58 I C 1.686 177.779 176.117 -0.039 0.000 1.197 58 I CA 1.710 62.983 61.300 -0.045 0.000 1.432 58 I CB -0.444 37.545 38.000 -0.019 0.000 1.359 58 I HN 0.548 nan 8.210 nan 0.000 0.571 59 G N 5.914 114.699 108.800 -0.025 0.000 2.268 59 G HA2 -0.254 3.710 3.960 0.006 0.000 0.240 59 G HA3 -0.254 3.710 3.960 0.006 0.000 0.240 59 G C 0.605 175.491 174.900 -0.024 0.000 1.010 59 G CA -0.177 44.911 45.100 -0.020 0.000 0.618 59 G HN 0.544 nan 8.290 nan 0.000 0.516 60 K N 0.786 121.161 120.400 -0.041 0.000 2.168 60 K HA 0.310 4.634 4.320 0.006 0.000 0.258 60 K C 0.029 176.605 176.600 -0.040 0.000 1.010 60 K CA -0.555 55.703 56.287 -0.049 0.000 0.929 60 K CB 0.458 32.912 32.500 -0.076 0.000 0.998 60 K HN 0.188 nan 8.250 nan 0.000 0.479 61 N N 2.272 120.942 118.700 -0.050 0.000 2.422 61 N HA -0.013 4.731 4.740 0.006 0.000 0.264 61 N C 0.462 175.899 175.510 -0.122 0.000 1.063 61 N CA 0.040 53.062 53.050 -0.046 0.000 0.959 61 N CB 0.455 38.925 38.487 -0.028 0.000 1.087 61 N HN 0.477 nan 8.380 nan 0.000 0.483 62 F N 4.645 124.384 119.950 -0.353 0.000 2.069 62 F HA -0.156 4.373 4.527 0.004 0.000 0.298 62 F C 1.152 176.521 175.800 -0.718 0.000 1.113 62 F CA 1.705 59.346 58.000 -0.598 0.000 1.214 62 F CB -0.182 38.276 39.000 -0.904 0.000 0.978 62 F HN 0.522 nan 8.300 nan 0.000 0.474 63 F N 0.225 119.924 119.950 -0.418 0.000 2.293 63 F HA 0.003 4.532 4.527 0.003 0.000 0.297 63 F C 2.411 177.882 175.800 -0.548 0.000 1.089 63 F CA 1.311 58.908 58.000 -0.672 0.000 1.377 63 F CB -0.772 37.582 39.000 -1.078 0.000 1.051 63 F HN -0.074 nan 8.300 nan 0.000 0.511 64 K N -0.138 120.120 120.400 -0.237 0.000 2.128 64 K HA -0.060 4.263 4.320 0.006 0.000 0.202 64 K C 1.084 177.554 176.600 -0.217 0.000 1.050 64 K CA 1.427 57.600 56.287 -0.190 0.000 0.966 64 K CB 0.118 32.554 32.500 -0.106 0.000 0.759 64 K HN 0.102 nan 8.250 nan 0.000 0.454 65 D N -0.425 119.841 120.400 -0.223 0.000 2.597 65 D HA -0.013 4.631 4.640 0.006 0.000 0.261 65 D C 1.926 178.098 176.300 -0.214 0.000 1.023 65 D CA 0.518 54.404 54.000 -0.190 0.000 0.927 65 D CB 0.393 41.121 40.800 -0.120 0.000 1.168 65 D HN -0.001 nan 8.370 nan 0.000 0.491 66 V N 1.284 121.023 119.914 -0.292 0.000 2.346 66 V HA 0.075 4.199 4.120 0.006 0.000 0.244 66 V C 1.345 177.196 176.094 -0.405 0.000 1.037 66 V CA 1.372 63.498 62.300 -0.289 0.000 1.029 66 V CB -0.190 31.467 31.823 -0.277 0.000 0.663 66 V HN 0.169 nan 8.190 nan 0.000 0.454 67 A N 0.639 122.985 122.820 -0.790 0.000 3.165 67 A HA 0.489 4.813 4.320 0.006 0.000 0.331 67 A C -1.186 175.978 177.584 -0.701 0.000 1.034 67 A CA -0.948 50.561 52.037 -0.880 0.000 0.906 67 A CB 0.175 18.152 19.000 -1.704 0.000 1.054 67 A HN 0.334 nan 8.150 nan 0.000 0.484 68 P HA -0.182 nan 4.420 nan 0.000 0.219 68 P C 1.659 178.801 177.300 -0.262 0.000 1.146 68 P CA 1.749 64.582 63.100 -0.445 0.000 0.808 68 P CB -0.333 31.014 31.700 -0.589 0.000 0.779 69 C N -1.149 118.039 119.300 -0.186 0.000 2.437 69 C HA 0.025 4.488 4.460 0.006 0.000 0.283 69 C C 2.573 177.686 174.990 0.205 0.000 1.424 69 C CA 1.111 60.155 59.018 0.042 0.000 1.782 69 C CB -2.447 25.381 27.740 0.147 0.000 1.833 69 C HN 0.344 nan 8.230 nan 0.000 0.532 70 T N -3.193 111.332 114.554 -0.049 0.000 3.100 70 T HA 0.013 4.367 4.350 0.006 0.000 0.253 70 T C 0.415 175.138 174.700 0.038 0.000 1.118 70 T CA 0.747 62.739 62.100 -0.178 0.000 1.058 70 T CB -0.579 67.682 68.868 -1.012 0.000 0.953 70 T HN 0.502 nan 8.240 nan 0.000 0.515 71 D N 3.033 123.453 120.400 0.033 0.000 2.455 71 D HA 0.296 4.940 4.640 0.006 0.000 0.234 71 D C -0.244 176.170 176.300 0.190 0.000 1.224 71 D CA 0.009 54.065 54.000 0.093 0.000 0.999 71 D CB -0.288 40.494 40.800 -0.030 0.000 1.072 71 D HN 0.596 nan 8.370 nan 0.000 0.514 72 S N 1.798 117.658 115.700 0.266 0.000 2.611 72 S HA 0.477 4.951 4.470 0.006 0.000 0.268 72 S C -2.480 172.226 174.600 0.176 0.000 1.156 72 S CA -1.085 57.248 58.200 0.221 0.000 0.817 72 S CB 1.817 65.193 63.200 0.292 0.000 1.122 72 S HN -0.044 nan 8.310 nan 0.000 0.466 73 P HA 0.017 nan 4.420 nan 0.000 0.218 73 P C 0.741 178.057 177.300 0.026 0.000 1.149 73 P CA 1.211 64.331 63.100 0.034 0.000 0.817 73 P CB -0.014 31.698 31.700 0.020 0.000 0.785 74 E N -2.560 117.688 120.200 0.080 0.000 2.338 74 E HA -0.082 4.271 4.350 0.006 0.000 0.197 74 E C 1.245 177.719 176.600 -0.209 0.000 1.007 74 E CA 0.870 57.264 56.400 -0.009 0.000 0.849 74 E CB -0.402 29.405 29.700 0.178 0.000 0.774 74 E HN 0.280 nan 8.360 nan 0.000 0.506 75 F N -1.936 117.924 119.950 -0.150 0.000 2.043 75 F HA 0.108 4.633 4.527 -0.002 0.000 0.236 75 F C 1.583 177.447 175.800 0.106 0.000 1.117 75 F CA -0.403 57.519 58.000 -0.129 0.000 1.263 75 F CB -0.757 38.170 39.000 -0.121 0.000 1.642 75 F HN -0.093 nan 8.300 nan 0.000 0.518 76 Y N 1.555 122.035 120.300 0.299 0.000 2.193 76 Y HA -0.029 4.524 4.550 0.005 0.000 0.285 76 Y C 2.233 178.058 175.900 -0.124 0.000 1.166 76 Y CA 1.766 59.713 58.100 -0.255 0.000 1.181 76 Y CB -1.054 37.109 38.460 -0.494 0.000 0.976 76 Y HN 0.201 nan 8.280 nan 0.000 0.520 77 G N 0.234 108.993 108.800 -0.069 0.000 2.446 77 G HA2 -0.286 3.678 3.960 0.006 0.000 0.217 77 G HA3 -0.286 3.678 3.960 0.006 0.000 0.217 77 G C 1.776 176.597 174.900 -0.131 0.000 1.168 77 G CA 1.096 46.088 45.100 -0.179 0.000 0.771 77 G HN 0.410 nan 8.290 nan 0.000 0.551 78 K N -0.567 119.803 120.400 -0.049 0.000 2.148 78 K HA 0.008 4.332 4.320 0.006 0.000 0.204 78 K C 2.156 178.768 176.600 0.020 0.000 1.050 78 K CA 0.761 57.026 56.287 -0.037 0.000 0.942 78 K CB -0.245 32.211 32.500 -0.074 0.000 0.724 78 K HN 0.357 nan 8.250 nan 0.000 0.446 79 F N 2.900 122.837 119.950 -0.021 0.000 2.102 79 F HA -0.199 4.332 4.527 0.007 0.000 0.298 79 F C 1.920 177.625 175.800 -0.158 0.000 1.105 79 F CA 1.566 59.567 58.000 0.002 0.000 1.239 79 F CB 0.052 39.141 39.000 0.148 0.000 0.991 79 F HN -0.195 nan 8.300 nan 0.000 0.474 80 K N 0.814 121.068 120.400 -0.243 0.000 2.097 80 K HA -0.166 4.157 4.320 0.006 0.000 0.206 80 K C 1.949 178.354 176.600 -0.325 0.000 1.049 80 K CA 1.770 57.836 56.287 -0.369 0.000 0.933 80 K CB -0.701 31.572 32.500 -0.378 0.000 0.717 80 K HN 0.501 nan 8.250 nan 0.000 0.442 81 E N -0.105 119.954 120.200 -0.235 0.000 2.077 81 E HA -0.122 4.231 4.350 0.006 0.000 0.193 81 E C 2.171 178.663 176.600 -0.180 0.000 0.989 81 E CA 1.135 57.432 56.400 -0.172 0.000 0.800 81 E CB -0.249 29.382 29.700 -0.116 0.000 0.746 81 E HN 0.425 nan 8.360 nan 0.000 0.452 82 G N 1.139 109.812 108.800 -0.210 0.000 2.418 82 G HA2 -0.230 3.734 3.960 0.006 0.000 0.217 82 G HA3 -0.230 3.734 3.960 0.006 0.000 0.217 82 G C 1.777 176.516 174.900 -0.268 0.000 1.158 82 G CA 0.721 45.709 45.100 -0.187 0.000 0.771 82 G HN 0.111 nan 8.290 nan 0.000 0.545 83 V N 1.606 121.190 119.914 -0.551 0.000 2.287 83 V HA -0.169 3.954 4.120 0.006 0.000 0.248 83 V C 3.335 179.283 176.094 -0.243 0.000 1.053 83 V CA 2.133 64.078 62.300 -0.593 0.000 1.027 83 V CB -0.910 30.398 31.823 -0.858 0.000 0.646 83 V HN 0.478 nan 8.190 nan 0.000 0.447 84 A N 0.583 123.271 122.820 -0.221 0.000 1.902 84 A HA -0.195 4.128 4.320 0.006 0.000 0.217 84 A C 2.510 180.047 177.584 -0.078 0.000 1.181 84 A CA 2.298 54.259 52.037 -0.127 0.000 0.623 84 A CB -0.679 18.246 19.000 -0.126 0.000 0.818 84 A HN 0.691 nan 8.150 nan 0.000 0.443 85 S N -2.093 113.560 115.700 -0.077 0.000 2.470 85 S HA 0.333 4.806 4.470 0.006 0.000 0.225 85 S C 1.570 176.161 174.600 -0.015 0.000 1.006 85 S CA 1.243 59.419 58.200 -0.041 0.000 0.934 85 S CB -0.327 62.850 63.200 -0.038 0.000 0.778 85 S HN 1.967 nan 8.310 nan 0.000 0.517 86 G N 1.368 110.165 108.800 -0.004 0.000 2.159 86 G HA2 -0.276 3.688 3.960 0.006 0.000 0.256 86 G HA3 -0.276 3.688 3.960 0.006 0.000 0.256 86 G C 0.076 175.006 174.900 0.051 0.000 0.977 86 G CA 0.207 45.331 45.100 0.040 0.000 0.652 86 G HN 0.739 nan 8.290 nan 0.000 0.531 87 N N -0.466 118.256 118.700 0.037 0.000 2.672 87 N HA 0.409 5.153 4.740 0.006 0.000 0.295 87 N C -0.103 175.441 175.510 0.057 0.000 1.924 87 N CA -0.587 52.492 53.050 0.049 0.000 0.851 87 N CB 0.199 38.706 38.487 0.033 0.000 1.281 87 N HN 0.341 nan 8.380 nan 0.000 0.494 88 L N 1.713 122.983 121.223 0.079 0.000 2.477 88 L HA 0.432 4.776 4.340 0.006 0.000 0.272 88 L C -0.576 176.367 176.870 0.122 0.000 1.157 88 L CA 0.489 55.381 54.840 0.086 0.000 0.889 88 L CB -0.034 42.093 42.059 0.113 0.000 1.158 88 L HN 0.515 nan 8.230 nan 0.000 0.473 89 N N 2.395 121.173 118.700 0.130 0.000 3.261 89 N HA 0.284 5.028 4.740 0.006 0.000 0.227 89 N C -1.548 174.076 175.510 0.191 0.000 1.338 89 N CA -0.022 53.135 53.050 0.178 0.000 0.833 89 N CB 0.803 39.383 38.487 0.155 0.000 1.606 89 N HN 0.677 nan 8.380 nan 0.000 0.649 90 T N 2.356 117.069 114.554 0.265 0.000 2.932 90 T HA 0.638 4.992 4.350 0.006 0.000 0.318 90 T C -1.549 173.347 174.700 0.326 0.000 1.265 90 T CA -0.391 61.867 62.100 0.262 0.000 1.036 90 T CB 0.941 69.963 68.868 0.255 0.000 1.209 90 T HN 0.316 nan 8.240 nan 0.000 0.484 91 M N 4.169 123.911 119.600 0.236 0.000 2.395 91 M HA 0.736 5.220 4.480 0.006 0.000 0.307 91 M C -1.493 174.931 176.300 0.207 0.000 1.091 91 M CA -0.719 54.639 55.300 0.096 0.000 0.919 91 M CB 1.770 34.346 32.600 -0.039 0.000 1.662 91 M HN 0.706 nan 8.290 nan 0.000 0.440 92 F N -0.874 119.114 119.950 0.063 0.000 2.741 92 F HA 0.642 5.168 4.527 -0.001 0.000 0.313 92 F C -1.050 174.806 175.800 0.094 0.000 1.153 92 F CA -1.219 56.822 58.000 0.068 0.000 0.931 92 F CB 0.845 39.884 39.000 0.065 0.000 1.335 92 F HN 0.305 nan 8.300 nan 0.000 0.460 93 E N 0.706 121.068 120.200 0.271 0.000 2.313 93 E HA 0.386 4.740 4.350 0.006 0.000 0.272 93 E C -1.770 175.072 176.600 0.404 0.000 1.038 93 E CA -0.305 56.203 56.400 0.181 0.000 0.863 93 E CB 2.239 32.016 29.700 0.129 0.000 1.060 93 E HN 0.735 nan 8.360 nan 0.000 0.402 94 Y N -0.608 119.743 120.300 0.084 0.000 2.656 94 Y HA 0.207 4.774 4.550 0.028 0.000 0.334 94 Y C -0.973 174.944 175.900 0.029 0.000 1.179 94 Y CA -0.485 57.730 58.100 0.192 0.000 1.050 94 Y CB 2.254 40.966 38.460 0.419 0.000 1.308 94 Y HN 0.280 nan 8.280 nan 0.000 0.456 95 T N 4.105 118.615 114.554 -0.074 0.000 2.812 95 T HA 0.488 4.842 4.350 0.006 0.000 0.282 95 T C -1.527 173.378 174.700 0.341 0.000 0.990 95 T CA -0.393 61.721 62.100 0.023 0.000 0.960 95 T CB 0.222 69.072 68.868 -0.029 0.000 0.948 95 T HN 0.216 nan 8.240 nan 0.000 0.438 96 F N 4.047 124.123 119.950 0.211 0.000 2.405 96 F HA 0.391 4.924 4.527 0.010 0.000 0.355 96 F C 0.922 176.804 175.800 0.137 0.000 1.121 96 F CA -1.937 56.192 58.000 0.215 0.000 1.112 96 F CB 1.123 40.257 39.000 0.224 0.000 1.126 96 F HN 0.597 nan 8.300 nan 0.000 0.481 97 D N 0.838 121.424 120.400 0.309 0.000 2.602 97 D HA 0.009 4.653 4.640 0.006 0.000 0.265 97 D C -0.786 175.625 176.300 0.186 0.000 1.454 97 D CA -0.131 53.987 54.000 0.197 0.000 0.795 97 D CB -0.954 39.934 40.800 0.146 0.000 1.140 97 D HN 0.247 nan 8.370 nan 0.000 0.486 98 Y N 2.554 122.875 120.300 0.034 0.000 2.367 98 Y HA 0.332 4.881 4.550 -0.000 0.000 0.342 98 Y C 0.595 176.485 175.900 -0.017 0.000 0.979 98 Y CA -0.153 57.938 58.100 -0.014 0.000 1.161 98 Y CB 0.475 38.894 38.460 -0.069 0.000 1.155 98 Y HN 0.041 nan 8.280 nan 0.000 0.503 99 Q N 4.972 124.500 119.800 -0.454 0.000 2.475 99 Q HA -0.237 4.106 4.340 0.006 0.000 0.280 99 Q C -1.000 174.904 176.000 -0.160 0.000 1.234 99 Q CA 1.253 56.816 55.803 -0.400 0.000 0.873 99 Q CB -1.449 26.912 28.738 -0.629 0.000 1.256 99 Q HN 0.797 nan 8.270 nan 0.000 0.475 100 M N -4.684 114.879 119.600 -0.061 0.000 2.694 100 M HA 0.435 4.919 4.480 0.006 0.000 0.276 100 M C -0.737 175.586 176.300 0.039 0.000 1.167 100 M CA -1.019 54.286 55.300 0.009 0.000 0.849 100 M CB 1.433 34.069 32.600 0.061 0.000 1.705 100 M HN -0.162 nan 8.290 nan 0.000 0.504 101 T N 2.494 117.074 114.554 0.045 0.000 2.928 101 T HA 0.274 4.628 4.350 0.006 0.000 0.305 101 T C -2.477 172.267 174.700 0.074 0.000 1.035 101 T CA -0.148 61.980 62.100 0.047 0.000 1.145 101 T CB -0.091 68.800 68.868 0.039 0.000 0.963 101 T HN 0.425 nan 8.240 nan 0.000 0.545 102 P HA 0.107 nan 4.420 nan 0.000 0.260 102 P C -0.702 176.644 177.300 0.077 0.000 1.185 102 P CA 0.268 63.418 63.100 0.084 0.000 0.763 102 P CB 0.261 31.995 31.700 0.057 0.000 0.776 103 T N 4.157 118.773 114.554 0.103 0.000 2.881 103 T HA 0.270 4.623 4.350 0.006 0.000 0.291 103 T C -0.292 174.409 174.700 0.002 0.000 0.990 103 T CA -0.910 61.228 62.100 0.063 0.000 0.976 103 T CB 1.025 69.953 68.868 0.101 0.000 0.970 103 T HN 0.144 nan 8.240 nan 0.000 0.438 104 K N 2.508 122.891 120.400 -0.028 0.000 2.322 104 K HA 0.589 4.913 4.320 0.006 0.000 0.283 104 K C 0.131 176.657 176.600 -0.122 0.000 1.042 104 K CA -0.536 55.711 56.287 -0.066 0.000 0.958 104 K CB 0.787 33.263 32.500 -0.040 0.000 0.984 104 K HN 0.478 nan 8.250 nan 0.000 0.473 105 V N -0.673 119.125 119.914 -0.193 0.000 3.167 105 V HA 0.570 4.694 4.120 0.006 0.000 0.310 105 V C -1.150 174.831 176.094 -0.188 0.000 1.207 105 V CA -1.175 60.983 62.300 -0.237 0.000 1.059 105 V CB 1.907 33.479 31.823 -0.419 0.000 1.079 105 V HN 0.705 nan 8.190 nan 0.000 0.446 106 K N 0.688 120.963 120.400 -0.209 0.000 2.292 106 K HA 0.806 5.130 4.320 0.006 0.000 0.257 106 K C -1.690 174.852 176.600 -0.097 0.000 0.940 106 K CA -0.584 55.599 56.287 -0.172 0.000 0.811 106 K CB 2.134 34.502 32.500 -0.220 0.000 1.120 106 K HN 0.728 nan 8.250 nan 0.000 0.428 107 V N 3.808 123.573 119.914 -0.248 0.000 2.628 107 V HA 0.340 4.464 4.120 0.006 0.000 0.306 107 V C -0.781 175.177 176.094 -0.226 0.000 1.045 107 V CA -0.750 61.373 62.300 -0.296 0.000 0.905 107 V CB 1.538 32.838 31.823 -0.871 0.000 0.997 107 V HN 0.853 nan 8.190 nan 0.000 0.436 108 H N 5.007 124.016 119.070 -0.100 0.000 2.906 108 H HA 0.567 5.126 4.556 0.005 0.000 0.324 108 H C -1.185 174.135 175.328 -0.013 0.000 0.973 108 H CA -0.856 55.129 56.048 -0.104 0.000 1.321 108 H CB 1.259 30.839 29.762 -0.304 0.000 1.535 108 H HN 0.573 nan 8.280 nan 0.000 0.518 109 M N 4.472 124.109 119.600 0.062 0.000 2.300 109 M HA 0.271 4.754 4.480 0.006 0.000 0.348 109 M C -0.864 175.422 176.300 -0.023 0.000 1.151 109 M CA -0.532 54.780 55.300 0.020 0.000 1.046 109 M CB 1.846 34.590 32.600 0.240 0.000 1.647 109 M HN 0.435 nan 8.290 nan 0.000 0.451 110 K N 2.937 123.314 120.400 -0.038 0.000 2.550 110 K HA 0.276 4.600 4.320 0.006 0.000 0.252 110 K C -1.152 175.573 176.600 0.210 0.000 0.943 110 K CA -0.878 55.441 56.287 0.053 0.000 0.806 110 K CB 1.231 33.687 32.500 -0.074 0.000 1.289 110 K HN 0.423 nan 8.250 nan 0.000 0.435 111 K N 2.419 122.947 120.400 0.214 0.000 2.414 111 K HA 0.394 4.717 4.320 0.006 0.000 0.272 111 K C -0.415 176.270 176.600 0.141 0.000 0.993 111 K CA 0.018 56.406 56.287 0.168 0.000 0.964 111 K CB 0.421 33.004 32.500 0.140 0.000 0.925 111 K HN 0.539 nan 8.250 nan 0.000 0.487 112 A N 3.119 125.911 122.820 -0.046 0.000 2.271 112 A HA 0.379 4.702 4.320 0.006 0.000 0.288 112 A C 1.403 179.002 177.584 0.025 0.000 1.094 112 A CA -0.751 51.343 52.037 0.095 0.000 0.828 112 A CB 0.183 19.069 19.000 -0.190 0.000 1.091 112 A HN 0.769 nan 8.150 nan 0.000 0.493 113 L N 1.014 122.295 121.223 0.097 0.000 2.141 113 L HA -0.157 4.186 4.340 0.006 0.000 0.209 113 L C 2.685 179.551 176.870 -0.007 0.000 1.094 113 L CA 1.703 56.571 54.840 0.046 0.000 0.763 113 L CB -0.505 41.595 42.059 0.069 0.000 0.908 113 L HN 0.935 nan 8.230 nan 0.000 0.437 114 S N -0.076 115.603 115.700 -0.036 0.000 2.500 114 S HA -0.091 4.382 4.470 0.006 0.000 0.239 114 S C 1.794 176.335 174.600 -0.097 0.000 0.989 114 S CA 0.688 58.850 58.200 -0.065 0.000 0.951 114 S CB -0.536 62.610 63.200 -0.091 0.000 0.759 114 S HN 0.590 nan 8.310 nan 0.000 0.523 115 G N 1.972 110.688 108.800 -0.139 0.000 2.205 115 G HA2 -0.374 3.589 3.960 0.006 0.000 0.269 115 G HA3 -0.374 3.589 3.960 0.006 0.000 0.269 115 G C 0.316 175.102 174.900 -0.189 0.000 0.977 115 G CA 0.966 45.979 45.100 -0.144 0.000 0.652 115 G HN 0.903 nan 8.290 nan 0.000 0.539 116 D N -1.007 119.244 120.400 -0.249 0.000 2.500 116 D HA 0.383 5.027 4.640 0.006 0.000 0.217 116 D C 0.929 177.055 176.300 -0.290 0.000 1.159 116 D CA 0.816 54.712 54.000 -0.172 0.000 0.828 116 D CB 0.301 41.055 40.800 -0.078 0.000 1.039 116 D HN 0.747 nan 8.370 nan 0.000 0.512 117 S N -1.184 114.137 115.700 -0.631 0.000 2.627 117 S HA 0.734 5.207 4.470 0.006 0.000 0.283 117 S C -1.349 172.562 174.600 -1.149 0.000 1.127 117 S CA -0.905 56.919 58.200 -0.627 0.000 0.863 117 S CB 1.221 64.159 63.200 -0.435 0.000 1.121 117 S HN 0.108 nan 8.310 nan 0.000 0.479 118 Y N -1.325 118.875 120.300 -0.167 0.000 2.534 118 Y HA 0.608 5.161 4.550 0.006 0.000 0.345 118 Y C -1.222 174.550 175.900 -0.214 0.000 1.031 118 Y CA -1.021 57.034 58.100 -0.075 0.000 1.022 118 Y CB 1.209 39.805 38.460 0.226 0.000 1.292 118 Y HN 0.801 nan 8.280 nan 0.000 0.459 119 W N 1.471 122.730 121.300 -0.068 0.000 2.496 119 W HA 0.746 5.409 4.660 0.004 0.000 0.327 119 W C -1.132 175.035 176.519 -0.587 0.000 1.086 119 W CA -0.900 56.172 57.345 -0.456 0.000 1.222 119 W CB 1.569 30.511 29.460 -0.863 0.000 1.304 119 W HN 0.128 nan 8.180 nan 0.000 0.547 120 V N 4.246 123.939 119.914 -0.368 0.000 2.443 120 V HA 0.389 4.512 4.120 0.006 0.000 0.293 120 V C -0.846 175.069 176.094 -0.299 0.000 1.021 120 V CA -0.953 61.181 62.300 -0.278 0.000 0.848 120 V CB 0.321 32.035 31.823 -0.182 0.000 0.998 120 V HN 0.247 nan 8.190 nan 0.000 0.424 121 F N 3.793 123.810 119.950 0.111 0.000 2.450 121 F HA 0.820 5.349 4.527 0.003 0.000 0.332 121 F C 0.100 176.111 175.800 0.351 0.000 1.093 121 F CA -1.045 57.064 58.000 0.182 0.000 1.003 121 F CB 2.001 40.912 39.000 -0.149 0.000 1.151 121 F HN 0.168 nan 8.300 nan 0.000 0.474 122 V N 2.270 122.575 119.914 0.651 0.000 2.888 122 V HA 0.626 4.750 4.120 0.006 0.000 0.309 122 V C -0.918 175.346 176.094 0.283 0.000 1.114 122 V CA -1.218 61.351 62.300 0.450 0.000 0.940 122 V CB 2.381 34.442 31.823 0.396 0.000 1.021 122 V HN 0.786 nan 8.190 nan 0.000 0.426 123 K N 2.697 123.061 120.400 -0.060 0.000 2.532 123 K HA 0.743 5.067 4.320 0.006 0.000 0.265 123 K C -0.968 175.511 176.600 -0.201 0.000 0.948 123 K CA -1.114 55.059 56.287 -0.190 0.000 0.842 123 K CB 2.457 34.649 32.500 -0.513 0.000 1.392 123 K HN 0.483 nan 8.250 nan 0.000 0.436 124 R N 0.789 121.216 120.500 -0.121 0.000 2.641 124 R HA 0.361 4.704 4.340 0.006 0.000 0.269 124 R C 0.259 176.479 176.300 -0.133 0.000 1.074 124 R CA -0.391 55.648 56.100 -0.102 0.000 1.133 124 R CB 0.919 31.191 30.300 -0.047 0.000 1.029 124 R HN 0.599 nan 8.270 nan 0.000 0.488 125 V N 0.000 119.849 119.914 -0.108 0.000 2.409 125 V HA 0.000 4.124 4.120 0.006 0.000 0.244 125 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 125 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556