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 3gwr_1_A DATA FIRST_RESID 3 DATA SEQUENCE EPVFPTPEAA EDAFYAAFEA RSLDDXXAVW ARDDHVACIH PLAAPLNGRA DATA SEQUENCE AVAAGWRSXF GAAGRFRLQV KAVHEIRQAD HVIRIVDEFL TIGDETAPRP DATA SEQUENCE AILATNVYRR EADGWRXVLH HASPLQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.556 176.600 -0.073 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 4 P HA 0.254 nan 4.420 nan 0.000 0.271 4 P C -0.713 176.299 177.300 -0.479 0.000 1.218 4 P CA -0.406 62.512 63.100 -0.304 0.000 0.780 4 P CB 0.980 32.472 31.700 -0.346 0.000 0.901 5 V N 3.086 122.684 119.914 -0.526 0.000 2.495 5 V HA 0.340 4.461 4.120 0.001 0.000 0.298 5 V C -0.394 175.382 176.094 -0.529 0.000 1.031 5 V CA -0.458 61.601 62.300 -0.400 0.000 0.871 5 V CB 1.153 32.880 31.823 -0.159 0.000 0.988 5 V HN 0.345 nan 8.190 nan 0.000 0.432 6 F N 5.972 125.978 119.950 0.094 0.000 2.361 6 F HA 0.462 4.990 4.527 0.001 0.000 0.364 6 F C -1.365 174.531 175.800 0.159 0.000 1.117 6 F CA -2.417 55.642 58.000 0.099 0.000 1.071 6 F CB 1.638 40.697 39.000 0.097 0.000 1.188 6 F HN 0.347 nan 8.300 nan 0.000 0.464 7 P HA -0.023 nan 4.420 nan 0.000 0.226 7 P C 0.136 177.585 177.300 0.248 0.000 1.153 7 P CA 0.902 64.139 63.100 0.228 0.000 0.777 7 P CB 0.196 31.966 31.700 0.116 0.000 0.794 8 T N -6.441 108.154 114.554 0.068 0.000 2.883 8 T HA 0.450 4.800 4.350 0.001 0.000 0.301 8 T C -2.661 171.702 174.700 -0.562 0.000 1.158 8 T CA -2.095 59.800 62.100 -0.341 0.000 1.007 8 T CB 1.945 70.663 68.868 -0.250 0.000 1.186 8 T HN -0.378 nan 8.240 nan 0.000 0.499 9 P HA -0.027 nan 4.420 nan 0.000 0.218 9 P C 1.101 177.890 177.300 -0.852 0.000 1.148 9 P CA 1.040 63.524 63.100 -1.027 0.000 0.822 9 P CB 0.101 31.144 31.700 -1.096 0.000 0.784 10 E N -0.293 119.579 120.200 -0.546 0.000 2.110 10 E HA -0.117 4.233 4.350 0.001 0.000 0.193 10 E C 2.133 178.587 176.600 -0.243 0.000 0.988 10 E CA 1.475 57.668 56.400 -0.345 0.000 0.804 10 E CB -1.197 28.367 29.700 -0.226 0.000 0.745 10 E HN 0.154 nan 8.360 nan 0.000 0.458 11 A N 0.761 123.470 122.820 -0.185 0.000 1.930 11 A HA -0.017 4.304 4.320 0.001 0.000 0.217 11 A C 2.324 179.807 177.584 -0.168 0.000 1.175 11 A CA 1.669 53.682 52.037 -0.040 0.000 0.627 11 A CB -0.671 18.405 19.000 0.127 0.000 0.815 11 A HN 0.278 nan 8.150 nan 0.000 0.443 12 A N -0.316 122.289 122.820 -0.358 0.000 1.898 12 A HA -0.134 4.186 4.320 0.001 0.000 0.216 12 A C 1.981 179.317 177.584 -0.413 0.000 1.181 12 A CA 1.780 53.417 52.037 -0.667 0.000 0.620 12 A CB -0.476 18.312 19.000 -0.354 0.000 0.819 12 A HN 0.629 nan 8.150 nan 0.000 0.442 13 E N -0.104 119.889 120.200 -0.345 0.000 2.077 13 E HA -0.217 4.133 4.350 0.001 0.000 0.193 13 E C 1.341 177.985 176.600 0.073 0.000 0.989 13 E CA 1.360 57.712 56.400 -0.081 0.000 0.800 13 E CB -0.095 29.554 29.700 -0.084 0.000 0.746 13 E HN 0.502 nan 8.360 nan 0.000 0.452 14 D N 0.037 120.442 120.400 0.008 0.000 2.123 14 D HA -0.177 4.463 4.640 0.001 0.000 0.196 14 D C 1.776 178.112 176.300 0.059 0.000 0.992 14 D CA 1.502 55.545 54.000 0.072 0.000 0.833 14 D CB -0.364 40.456 40.800 0.033 0.000 0.954 14 D HN 0.318 nan 8.370 nan 0.000 0.455 15 A N 0.081 122.869 122.820 -0.053 0.000 1.930 15 A HA -0.132 4.189 4.320 0.001 0.000 0.217 15 A C 2.109 179.662 177.584 -0.051 0.000 1.175 15 A CA 0.894 52.896 52.037 -0.059 0.000 0.627 15 A CB -0.943 17.898 19.000 -0.264 0.000 0.815 15 A HN 0.269 nan 8.150 nan 0.000 0.443 16 F N -0.464 119.329 119.950 -0.261 0.000 2.095 16 F HA -0.225 4.303 4.527 0.001 0.000 0.298 16 F C 2.059 177.717 175.800 -0.237 0.000 1.104 16 F CA 1.923 59.730 58.000 -0.323 0.000 1.232 16 F CB -0.390 38.322 39.000 -0.479 0.000 0.987 16 F HN 0.289 nan 8.300 nan 0.000 0.475 17 Y N 0.218 120.578 120.300 0.100 0.000 2.314 17 Y HA 0.028 4.578 4.550 0.000 0.000 0.293 17 Y C 2.533 178.430 175.900 -0.006 0.000 1.129 17 Y CA 0.805 58.910 58.100 0.007 0.000 1.201 17 Y CB -1.317 37.180 38.460 0.061 0.000 0.999 17 Y HN 0.180 nan 8.280 nan 0.000 0.541 18 A N 0.058 122.946 122.820 0.112 0.000 1.902 18 A HA -0.105 4.215 4.320 0.001 0.000 0.217 18 A C 2.473 180.053 177.584 -0.006 0.000 1.181 18 A CA 1.766 53.835 52.037 0.052 0.000 0.623 18 A CB -1.169 17.858 19.000 0.045 0.000 0.818 18 A HN 0.371 nan 8.150 nan 0.000 0.443 19 A N -1.116 121.676 122.820 -0.047 0.000 1.877 19 A HA -0.041 4.279 4.320 0.001 0.000 0.216 19 A C 2.028 179.516 177.584 -0.161 0.000 1.186 19 A CA 1.649 53.622 52.037 -0.106 0.000 0.620 19 A CB -0.772 18.163 19.000 -0.109 0.000 0.822 19 A HN 0.579 nan 8.150 nan 0.000 0.443 20 F N 0.678 120.450 119.950 -0.298 0.000 2.065 20 F HA -0.199 4.329 4.527 0.000 0.000 0.298 20 F C 2.303 178.068 175.800 -0.058 0.000 1.112 20 F CA 2.271 60.190 58.000 -0.134 0.000 1.212 20 F CB -0.429 38.469 39.000 -0.169 0.000 0.975 20 F HN 0.442 nan 8.300 nan 0.000 0.476 21 E N -0.417 119.950 120.200 0.278 0.000 2.106 21 E HA -0.141 4.209 4.350 0.001 0.000 0.192 21 E C 2.096 178.525 176.600 -0.285 0.000 0.984 21 E CA 0.840 57.245 56.400 0.009 0.000 0.806 21 E CB -0.267 29.445 29.700 0.019 0.000 0.750 21 E HN 0.413 nan 8.360 nan 0.000 0.458 22 A N 0.733 123.413 122.820 -0.233 0.000 2.167 22 A HA -0.025 4.296 4.320 0.001 0.000 0.214 22 A C 0.679 178.007 177.584 -0.428 0.000 1.151 22 A CA 0.459 52.332 52.037 -0.273 0.000 0.735 22 A CB -0.236 18.657 19.000 -0.178 0.000 0.802 22 A HN 0.284 nan 8.150 nan 0.000 0.467 23 R N -0.436 119.627 120.500 -0.728 0.000 3.264 23 R HA -0.132 4.208 4.340 0.001 0.000 0.251 23 R C -0.124 175.651 176.300 -0.875 0.000 0.971 23 R CA 0.748 56.001 56.100 -1.412 0.000 0.658 23 R CB -2.393 27.441 30.300 -0.777 0.000 1.095 23 R HN 0.435 nan 8.270 nan 0.000 0.443 24 S N 0.668 116.032 115.700 -0.560 0.000 2.474 24 S HA 0.289 4.759 4.470 0.001 0.000 0.320 24 S C 0.987 175.675 174.600 0.147 0.000 1.067 24 S CA -0.841 57.286 58.200 -0.122 0.000 1.127 24 S CB 1.201 64.349 63.200 -0.086 0.000 0.971 24 S HN 0.378 nan 8.310 nan 0.000 0.472 25 L N 4.838 126.243 121.223 0.302 0.000 2.046 25 L HA 0.007 4.347 4.340 0.001 0.000 0.208 25 L C 1.689 178.651 176.870 0.154 0.000 1.077 25 L CA 2.086 57.110 54.840 0.307 0.000 0.747 25 L CB -0.494 41.703 42.059 0.229 0.000 0.896 25 L HN 0.607 nan 8.230 nan 0.000 0.432 26 D N -0.358 120.109 120.400 0.111 0.000 2.097 26 D HA -0.118 4.522 4.640 0.001 0.000 0.195 26 D C 0.757 177.116 176.300 0.097 0.000 0.989 26 D CA 0.950 55.002 54.000 0.087 0.000 0.827 26 D CB -0.375 40.463 40.800 0.065 0.000 0.966 26 D HN 0.405 nan 8.370 nan 0.000 0.456 31 V N -0.818 119.292 119.914 0.327 0.000 2.878 31 V HA 0.016 4.137 4.120 0.001 0.000 0.250 31 V C 0.966 177.136 176.094 0.127 0.000 1.075 31 V CA 0.608 63.005 62.300 0.161 0.000 1.096 31 V CB -0.507 31.279 31.823 -0.061 0.000 0.724 31 V HN 0.507 nan 8.190 nan 0.000 0.467 32 W N 0.090 121.468 121.300 0.129 0.000 2.251 32 W HA 0.604 5.264 4.660 0.000 0.000 0.329 32 W C 0.691 177.284 176.519 0.123 0.000 1.234 32 W CA -0.256 57.157 57.345 0.114 0.000 1.228 32 W CB 0.380 29.904 29.460 0.107 0.000 1.135 32 W HN 0.070 nan 8.180 nan 0.000 0.576 33 A N 2.710 125.740 122.820 0.350 0.000 2.561 33 A HA 0.076 4.396 4.320 0.001 0.000 0.234 33 A C 0.531 178.258 177.584 0.237 0.000 1.055 33 A CA -0.080 52.108 52.037 0.251 0.000 0.756 33 A CB 0.125 19.259 19.000 0.223 0.000 0.986 33 A HN 0.751 nan 8.150 nan 0.000 0.505 34 R N 1.258 121.861 120.500 0.171 0.000 4.031 34 R HA 0.311 4.652 4.340 0.001 0.000 0.269 34 R C -0.995 175.368 176.300 0.105 0.000 1.668 34 R CA 0.529 56.707 56.100 0.130 0.000 1.432 34 R CB -0.259 30.103 30.300 0.103 0.000 1.374 34 R HN 0.899 nan 8.270 nan 0.000 0.681 35 D N -3.570 116.898 120.400 0.113 0.000 2.665 35 D HA 0.111 4.751 4.640 0.001 0.000 0.287 35 D C -0.450 175.853 176.300 0.005 0.000 1.266 35 D CA -0.825 53.216 54.000 0.069 0.000 0.830 35 D CB 0.478 41.369 40.800 0.152 0.000 1.356 35 D HN -0.277 nan 8.370 nan 0.000 0.437 36 D N -1.321 118.982 120.400 -0.161 0.000 2.336 36 D HA -0.008 4.632 4.640 0.001 0.000 0.229 36 D C -0.040 176.121 176.300 -0.232 0.000 1.061 36 D CA 0.418 54.297 54.000 -0.202 0.000 0.875 36 D CB -0.087 40.576 40.800 -0.228 0.000 0.904 36 D HN 0.357 nan 8.370 nan 0.000 0.525 37 H N 0.467 119.581 119.070 0.073 0.000 2.983 37 H HA 0.204 4.761 4.556 0.001 0.000 0.222 37 H C 0.407 175.809 175.328 0.124 0.000 1.828 37 H CA -0.076 56.022 56.048 0.082 0.000 1.309 37 H CB -0.585 29.225 29.762 0.080 0.000 1.644 37 H HN -0.070 nan 8.280 nan 0.000 0.561 38 V N -1.878 118.141 119.914 0.174 0.000 3.087 38 V HA 0.971 5.092 4.120 0.001 0.000 0.306 38 V C -0.847 175.339 176.094 0.153 0.000 1.187 38 V CA -1.062 61.388 62.300 0.250 0.000 0.999 38 V CB 2.114 34.146 31.823 0.349 0.000 1.049 38 V HN 0.437 nan 8.190 nan 0.000 0.431 39 A N 1.493 124.451 122.820 0.229 0.000 2.606 39 A HA 0.930 5.250 4.320 0.001 0.000 0.293 39 A C -1.102 176.586 177.584 0.174 0.000 1.082 39 A CA -0.076 52.016 52.037 0.091 0.000 0.685 39 A CB 1.750 20.775 19.000 0.042 0.000 1.284 39 A HN 2.318 nan 8.150 nan 0.000 0.408 40 C N 1.510 120.807 119.300 -0.005 0.000 2.642 40 C HA 0.735 5.195 4.460 0.001 0.000 0.344 40 C C -1.512 173.332 174.990 -0.243 0.000 1.110 40 C CA -0.416 58.599 59.018 -0.005 0.000 1.298 40 C CB -0.299 27.366 27.740 -0.124 0.000 1.827 40 C HN 0.679 nan 8.230 nan 0.000 0.467 41 I N 7.300 127.719 120.570 -0.251 0.000 2.382 41 I HA 0.387 4.557 4.170 0.001 0.000 0.285 41 I C 0.055 176.015 176.117 -0.263 0.000 1.007 41 I CA -0.251 60.860 61.300 -0.316 0.000 1.142 41 I CB 0.782 38.477 38.000 -0.507 0.000 1.289 41 I HN 0.623 nan 8.210 nan 0.000 0.453 42 H N 5.868 124.888 119.070 -0.083 0.000 2.508 42 H HA 0.303 4.859 4.556 0.001 0.000 0.358 42 H C -2.244 173.078 175.328 -0.010 0.000 1.212 42 H CA -2.079 53.941 56.048 -0.047 0.000 1.356 42 H CB 0.646 30.314 29.762 -0.157 0.000 1.525 42 H HN 0.210 nan 8.280 nan 0.000 0.578 43 P HA -0.036 nan 4.420 nan 0.000 0.261 43 P C 0.369 177.705 177.300 0.061 0.000 1.183 43 P CA 0.522 63.683 63.100 0.101 0.000 0.761 43 P CB 0.176 31.933 31.700 0.095 0.000 0.785 44 L N -0.634 120.618 121.223 0.048 0.000 4.696 44 L HA -0.296 4.044 4.340 0.001 0.000 0.425 44 L C 0.603 177.478 176.870 0.010 0.000 1.115 44 L CA 0.664 55.520 54.840 0.027 0.000 0.996 44 L CB -2.012 40.058 42.059 0.019 0.000 2.077 44 L HN 0.432 nan 8.230 nan 0.000 0.792 45 A N -0.298 122.525 122.820 0.004 0.000 2.281 45 A HA 0.874 5.195 4.320 0.001 0.000 0.329 45 A C 0.523 178.074 177.584 -0.054 0.000 1.122 45 A CA 0.286 52.311 52.037 -0.020 0.000 0.850 45 A CB 1.080 20.078 19.000 -0.004 0.000 1.207 45 A HN 0.429 nan 8.150 nan 0.000 0.495 46 A N 1.223 124.008 122.820 -0.059 0.000 2.313 46 A HA 0.679 4.999 4.320 0.001 0.000 0.261 46 A C -2.242 175.277 177.584 -0.108 0.000 1.090 46 A CA -1.285 50.706 52.037 -0.076 0.000 0.807 46 A CB -0.511 18.455 19.000 -0.058 0.000 1.055 46 A HN 0.654 nan 8.150 nan 0.000 0.492 47 P HA 0.392 nan 4.420 nan 0.000 0.277 47 P C -1.136 176.090 177.300 -0.123 0.000 1.240 47 P CA -0.113 62.899 63.100 -0.146 0.000 0.798 47 P CB 0.593 32.211 31.700 -0.137 0.000 0.979 48 L N 2.980 124.114 121.223 -0.147 0.000 2.287 48 L HA 0.370 4.711 4.340 0.001 0.000 0.287 48 L C 0.294 177.089 176.870 -0.125 0.000 1.022 48 L CA -0.487 54.267 54.840 -0.143 0.000 0.814 48 L CB 0.716 42.660 42.059 -0.190 0.000 1.217 48 L HN 0.253 nan 8.230 nan 0.000 0.420 49 N N 3.130 121.772 118.700 -0.097 0.000 2.392 49 N HA 0.649 5.390 4.740 0.001 0.000 0.283 49 N C 0.095 175.557 175.510 -0.079 0.000 1.003 49 N CA -0.122 52.885 53.050 -0.071 0.000 0.892 49 N CB 2.192 40.647 38.487 -0.053 0.000 1.193 49 N HN 0.799 nan 8.380 nan 0.000 0.487 50 G N 1.312 110.067 108.800 -0.074 0.000 2.690 50 G HA2 -0.208 3.752 3.960 0.001 0.000 0.686 50 G HA3 -0.208 3.752 3.960 0.001 0.000 0.686 50 G C 0.701 175.535 174.900 -0.109 0.000 1.277 50 G CA -0.710 44.340 45.100 -0.084 0.000 0.799 50 G HN 0.472 nan 8.290 nan 0.000 0.613 51 R N 0.817 121.262 120.500 -0.091 0.000 2.091 51 R HA -0.106 4.234 4.340 0.001 0.000 0.238 51 R C 3.170 179.398 176.300 -0.120 0.000 1.136 51 R CA 2.458 58.495 56.100 -0.105 0.000 0.959 51 R CB -1.034 29.237 30.300 -0.048 0.000 0.856 51 R HN 1.052 nan 8.270 nan 0.000 0.437 52 A N 1.042 123.809 122.820 -0.089 0.000 1.902 52 A HA -0.096 4.224 4.320 0.001 0.000 0.217 52 A C 2.394 179.918 177.584 -0.100 0.000 1.181 52 A CA 1.912 53.902 52.037 -0.079 0.000 0.623 52 A CB -0.550 18.414 19.000 -0.059 0.000 0.818 52 A HN 0.379 nan 8.150 nan 0.000 0.443 53 A N -0.704 122.048 122.820 -0.114 0.000 1.898 53 A HA 0.056 4.376 4.320 0.001 0.000 0.216 53 A C 2.227 179.704 177.584 -0.178 0.000 1.181 53 A CA 1.624 53.585 52.037 -0.127 0.000 0.620 53 A CB -0.920 18.011 19.000 -0.116 0.000 0.819 53 A HN 0.367 nan 8.150 nan 0.000 0.442 54 V N 0.018 119.790 119.914 -0.237 0.000 2.287 54 V HA -0.282 3.838 4.120 0.001 0.000 0.248 54 V C 3.070 179.022 176.094 -0.236 0.000 1.053 54 V CA 2.051 64.140 62.300 -0.351 0.000 1.027 54 V CB -1.228 30.225 31.823 -0.617 0.000 0.646 54 V HN 0.614 nan 8.190 nan 0.000 0.447 55 A N -0.147 122.568 122.820 -0.175 0.000 1.902 55 A HA -0.114 4.207 4.320 0.001 0.000 0.217 55 A C 2.401 179.940 177.584 -0.074 0.000 1.181 55 A CA 2.077 54.066 52.037 -0.080 0.000 0.623 55 A CB -0.747 18.213 19.000 -0.067 0.000 0.818 55 A HN 0.587 nan 8.150 nan 0.000 0.443 56 A N -0.546 122.213 122.820 -0.101 0.000 1.969 56 A HA 0.167 4.487 4.320 0.001 0.000 0.218 56 A C 2.355 179.856 177.584 -0.138 0.000 1.169 56 A CA 1.796 53.776 52.037 -0.096 0.000 0.635 56 A CB -1.240 17.708 19.000 -0.087 0.000 0.810 56 A HN 0.679 nan 8.150 nan 0.000 0.445 57 G N -1.366 107.320 108.800 -0.189 0.000 2.421 57 G HA2 -0.234 3.726 3.960 0.001 0.000 0.216 57 G HA3 -0.234 3.726 3.960 0.001 0.000 0.216 57 G C 1.399 176.057 174.900 -0.404 0.000 1.171 57 G CA 0.901 45.845 45.100 -0.261 0.000 0.775 57 G HN 0.662 nan 8.290 nan 0.000 0.543 58 W N 0.372 121.494 121.300 -0.297 0.000 2.388 58 W HA 0.120 4.780 4.660 0.000 0.000 0.294 58 W C 2.846 178.914 176.519 -0.752 0.000 1.212 58 W CA 0.782 57.717 57.345 -0.685 0.000 1.271 58 W CB 0.002 29.014 29.460 -0.746 0.000 1.126 58 W HN 0.075 nan 8.180 nan 0.000 0.535 59 R N 0.555 120.944 120.500 -0.184 0.000 2.073 59 R HA -0.108 4.233 4.340 0.001 0.000 0.234 59 R C 1.734 177.997 176.300 -0.061 0.000 1.134 59 R CA 1.392 57.453 56.100 -0.064 0.000 0.952 59 R CB -0.626 29.662 30.300 -0.020 0.000 0.850 59 R HN -0.028 nan 8.270 nan 0.000 0.433 63 G N -0.033 108.894 108.800 0.212 0.000 2.484 63 G HA2 0.172 4.132 3.960 0.001 0.000 0.218 63 G HA3 0.172 4.132 3.960 0.001 0.000 0.218 63 G C 1.520 176.472 174.900 0.086 0.000 1.130 63 G CA 1.168 46.340 45.100 0.119 0.000 0.784 63 G HN 0.439 nan 8.290 nan 0.000 0.543 64 A N 0.159 123.026 122.820 0.078 0.000 2.140 64 A HA 0.681 5.002 4.320 0.001 0.000 0.209 64 A C 2.471 180.104 177.584 0.081 0.000 1.181 64 A CA 1.225 53.293 52.037 0.052 0.000 0.824 64 A CB -0.110 18.894 19.000 0.007 0.000 0.879 64 A HN 0.476 nan 8.150 nan 0.000 0.480 65 A N -0.439 122.463 122.820 0.136 0.000 2.014 65 A HA 0.417 4.738 4.320 0.001 0.000 0.218 65 A C 1.728 179.448 177.584 0.225 0.000 1.163 65 A CA 1.535 53.685 52.037 0.188 0.000 0.652 65 A CB -1.087 18.101 19.000 0.312 0.000 0.808 65 A HN 2.044 nan 8.150 nan 0.000 0.449 66 G N -2.383 106.529 108.800 0.187 0.000 2.750 66 G HA2 0.261 4.221 3.960 0.001 0.000 0.228 66 G HA3 0.261 4.221 3.960 0.001 0.000 0.228 66 G C 0.059 175.078 174.900 0.197 0.000 1.367 66 G CA 0.398 45.588 45.100 0.151 0.000 0.871 66 G HN 1.534 nan 8.290 nan 0.000 0.560 67 R N -0.767 119.798 120.500 0.108 0.000 2.459 67 R HA 0.854 5.194 4.340 0.001 0.000 0.281 67 R C 0.119 176.507 176.300 0.147 0.000 1.050 67 R CA 0.868 56.967 56.100 -0.002 0.000 1.055 67 R CB 0.173 30.445 30.300 -0.048 0.000 1.045 67 R HN 2.077 nan 8.270 nan 0.000 0.495 68 F N -1.507 118.481 119.950 0.064 0.000 2.693 68 F HA 0.773 5.301 4.527 0.001 0.000 0.309 68 F C -0.656 175.187 175.800 0.073 0.000 1.129 68 F CA -1.656 56.392 58.000 0.080 0.000 0.948 68 F CB 1.383 40.456 39.000 0.121 0.000 1.315 68 F HN 0.435 nan 8.300 nan 0.000 0.447 69 R N 1.466 122.123 120.500 0.262 0.000 2.598 69 R HA 0.768 5.108 4.340 0.001 0.000 0.279 69 R C -1.570 174.910 176.300 0.301 0.000 0.984 69 R CA -1.090 55.109 56.100 0.165 0.000 0.999 69 R CB 1.903 32.261 30.300 0.097 0.000 1.114 69 R HN 0.846 nan 8.270 nan 0.000 0.493 70 L N 0.910 122.252 121.223 0.200 0.000 2.408 70 L HA 0.406 4.747 4.340 0.001 0.000 0.268 70 L C -1.069 175.840 176.870 0.064 0.000 0.986 70 L CA -0.172 54.766 54.840 0.163 0.000 0.820 70 L CB 2.057 44.213 42.059 0.161 0.000 1.303 70 L HN 0.519 nan 8.230 nan 0.000 0.411 71 Q N 2.972 122.813 119.800 0.068 0.000 2.372 71 Q HA 0.805 5.145 4.340 0.001 0.000 0.273 71 Q C -1.684 174.359 176.000 0.070 0.000 1.078 71 Q CA -0.853 54.979 55.803 0.048 0.000 0.806 71 Q CB 3.144 31.910 28.738 0.046 0.000 1.332 71 Q HN 0.491 nan 8.270 nan 0.000 0.435 72 V N 1.829 121.726 119.914 -0.029 0.000 2.789 72 V HA 0.526 4.646 4.120 0.001 0.000 0.311 72 V C -0.905 175.202 176.094 0.022 0.000 1.073 72 V CA -0.779 61.464 62.300 -0.095 0.000 0.921 72 V CB 2.241 33.766 31.823 -0.498 0.000 1.009 72 V HN 0.589 nan 8.190 nan 0.000 0.426 73 K N 2.592 123.054 120.400 0.102 0.000 2.507 73 K HA 0.773 5.093 4.320 0.001 0.000 0.252 73 K C -0.363 176.275 176.600 0.063 0.000 0.943 73 K CA -0.485 55.863 56.287 0.103 0.000 0.808 73 K CB 1.864 34.482 32.500 0.197 0.000 1.142 73 K HN 0.906 nan 8.250 nan 0.000 0.426 74 A N 2.990 125.833 122.820 0.038 0.000 2.440 74 A HA 0.230 4.551 4.320 0.001 0.000 0.251 74 A C 0.838 178.452 177.584 0.052 0.000 1.089 74 A CA -0.149 51.911 52.037 0.039 0.000 0.779 74 A CB 0.313 19.323 19.000 0.018 0.000 1.022 74 A HN 0.697 nan 8.150 nan 0.000 0.492 75 V N -0.289 119.664 119.914 0.066 0.000 3.572 75 V HA 0.397 4.517 4.120 0.001 0.000 0.260 75 V C 0.388 176.570 176.094 0.147 0.000 1.324 75 V CA 1.214 63.565 62.300 0.084 0.000 1.068 75 V CB -0.995 30.868 31.823 0.066 0.000 0.837 75 V HN 1.040 nan 8.190 nan 0.000 0.450 76 H N -0.280 118.794 119.070 0.006 0.000 3.068 76 H HA 0.707 5.263 4.556 0.000 0.000 0.342 76 H C -1.406 173.925 175.328 0.005 0.000 1.284 76 H CA -0.149 55.901 56.048 0.003 0.000 1.181 76 H CB 2.052 31.814 29.762 -0.001 0.000 1.898 76 H HN 0.410 nan 8.280 nan 0.000 0.540 77 E N 3.736 123.610 120.200 -0.543 0.000 2.340 77 E HA 0.514 4.864 4.350 0.001 0.000 0.273 77 E C -1.356 174.975 176.600 -0.449 0.000 0.891 77 E CA -0.799 55.392 56.400 -0.349 0.000 0.757 77 E CB 1.749 31.322 29.700 -0.211 0.000 1.231 77 E HN 0.538 nan 8.360 nan 0.000 0.439 78 I N 3.914 124.365 120.570 -0.198 0.000 2.448 78 I HA 0.400 4.571 4.170 0.001 0.000 0.281 78 I C -0.491 175.606 176.117 -0.034 0.000 1.027 78 I CA -0.618 60.624 61.300 -0.096 0.000 1.111 78 I CB 1.447 39.444 38.000 -0.006 0.000 1.236 78 I HN 0.265 nan 8.210 nan 0.000 0.452 79 R N 5.730 126.209 120.500 -0.035 0.000 2.338 79 R HA 0.596 4.936 4.340 0.001 0.000 0.317 79 R C -0.649 175.677 176.300 0.044 0.000 0.968 79 R CA -0.774 55.320 56.100 -0.009 0.000 0.849 79 R CB 1.969 32.242 30.300 -0.045 0.000 1.128 79 R HN 0.500 nan 8.270 nan 0.000 0.448 80 Q N 0.482 120.344 119.800 0.104 0.000 2.587 80 Q HA 0.376 4.717 4.340 0.001 0.000 0.293 80 Q C 0.504 176.622 176.000 0.197 0.000 1.083 80 Q CA -0.577 55.305 55.803 0.131 0.000 0.792 80 Q CB 1.835 30.654 28.738 0.135 0.000 1.484 80 Q HN 0.632 nan 8.270 nan 0.000 0.446 81 A N 0.429 123.346 122.820 0.162 0.000 1.908 81 A HA -0.182 4.138 4.320 0.001 0.000 0.218 81 A C 0.737 178.428 177.584 0.177 0.000 1.181 81 A CA 2.304 54.439 52.037 0.163 0.000 0.627 81 A CB -0.072 18.982 19.000 0.090 0.000 0.818 81 A HN 0.618 nan 8.150 nan 0.000 0.445 82 D N -2.573 117.904 120.400 0.129 0.000 2.474 82 D HA 0.225 4.865 4.640 0.001 0.000 0.213 82 D C -0.554 175.651 176.300 -0.158 0.000 1.120 82 D CA 0.259 54.209 54.000 -0.084 0.000 0.836 82 D CB 0.245 41.001 40.800 -0.073 0.000 1.019 82 D HN 0.579 nan 8.370 nan 0.000 0.507 83 H N -0.968 118.253 119.070 0.251 0.000 2.865 83 H HA 0.573 5.129 4.556 0.001 0.000 0.362 83 H C -1.028 174.477 175.328 0.296 0.000 1.114 83 H CA -0.630 55.599 56.048 0.302 0.000 1.208 83 H CB 2.349 32.202 29.762 0.152 0.000 1.727 83 H HN -0.329 nan 8.280 nan 0.000 0.534 84 V N 4.401 124.553 119.914 0.398 0.000 2.588 84 V HA 0.405 4.525 4.120 0.001 0.000 0.304 84 V C -0.416 175.798 176.094 0.201 0.000 1.042 84 V CA -0.598 61.806 62.300 0.173 0.000 0.877 84 V CB 1.834 33.604 31.823 -0.088 0.000 0.996 84 V HN 0.608 nan 8.190 nan 0.000 0.425 85 I N 4.863 125.501 120.570 0.113 0.000 2.406 85 I HA 0.582 4.753 4.170 0.001 0.000 0.290 85 I C -0.059 176.098 176.117 0.067 0.000 0.999 85 I CA -0.544 60.815 61.300 0.098 0.000 1.124 85 I CB 1.640 39.681 38.000 0.069 0.000 1.289 85 I HN 0.426 nan 8.210 nan 0.000 0.441 86 R N 6.643 127.209 120.500 0.110 0.000 2.437 86 R HA 0.675 5.015 4.340 0.001 0.000 0.310 86 R C -1.062 175.294 176.300 0.093 0.000 0.955 86 R CA -0.735 55.417 56.100 0.087 0.000 0.851 86 R CB 2.374 32.748 30.300 0.124 0.000 1.161 86 R HN 0.547 nan 8.270 nan 0.000 0.446 87 I N 4.165 124.787 120.570 0.087 0.000 2.354 87 I HA 0.402 4.572 4.170 0.001 0.000 0.292 87 I C -0.017 176.148 176.117 0.080 0.000 0.989 87 I CA -1.044 60.306 61.300 0.084 0.000 1.188 87 I CB 1.718 39.775 38.000 0.095 0.000 1.342 87 I HN 0.325 nan 8.210 nan 0.000 0.457 88 V N 1.698 121.656 119.914 0.074 0.000 3.007 88 V HA 0.598 4.718 4.120 0.001 0.000 0.311 88 V C -1.117 174.972 176.094 -0.008 0.000 1.120 88 V CA -0.785 61.547 62.300 0.053 0.000 0.980 88 V CB 2.391 34.265 31.823 0.086 0.000 1.033 88 V HN 0.485 nan 8.190 nan 0.000 0.429 89 D N 2.233 122.598 120.400 -0.057 0.000 2.225 89 D HA 0.468 5.108 4.640 0.001 0.000 0.248 89 D C -0.367 175.724 176.300 -0.347 0.000 1.096 89 D CA 0.099 53.954 54.000 -0.241 0.000 0.863 89 D CB 1.667 42.310 40.800 -0.262 0.000 1.156 89 D HN 0.783 nan 8.370 nan 0.000 0.450 90 E N 1.680 121.618 120.200 -0.437 0.000 2.145 90 E HA 0.322 4.673 4.350 0.001 0.000 0.270 90 E C -0.683 175.636 176.600 -0.469 0.000 0.906 90 E CA -0.633 55.564 56.400 -0.339 0.000 0.761 90 E CB 1.197 30.817 29.700 -0.134 0.000 1.116 90 E HN 0.241 nan 8.360 nan 0.000 0.408 91 F N 3.154 123.065 119.950 -0.066 0.000 2.347 91 F HA 0.285 4.812 4.527 0.001 0.000 0.366 91 F C -0.431 175.365 175.800 -0.006 0.000 1.107 91 F CA -0.916 57.068 58.000 -0.026 0.000 1.058 91 F CB 0.525 39.510 39.000 -0.025 0.000 1.236 91 F HN 0.222 nan 8.300 nan 0.000 0.456 92 L N 2.969 124.269 121.223 0.129 0.000 2.292 92 L HA 0.502 4.842 4.340 0.001 0.000 0.284 92 L C 0.252 177.212 176.870 0.150 0.000 1.065 92 L CA 0.025 54.940 54.840 0.124 0.000 0.806 92 L CB 1.528 43.589 42.059 0.003 0.000 1.175 92 L HN 0.475 nan 8.230 nan 0.000 0.431 93 T N 4.270 118.934 114.554 0.183 0.000 2.770 93 T HA 0.637 4.987 4.350 0.001 0.000 0.283 93 T C -0.273 174.535 174.700 0.180 0.000 0.988 93 T CA -0.276 61.913 62.100 0.148 0.000 0.957 93 T CB 0.609 69.547 68.868 0.116 0.000 0.930 93 T HN 0.116 nan 8.240 nan 0.000 0.443 94 I N 3.037 123.693 120.570 0.143 0.000 2.359 94 I HA 0.555 4.726 4.170 0.001 0.000 0.294 94 I C 1.312 177.495 176.117 0.110 0.000 0.987 94 I CA 0.184 61.575 61.300 0.153 0.000 1.225 94 I CB 0.714 38.786 38.000 0.120 0.000 1.366 94 I HN 0.863 nan 8.210 nan 0.000 0.466 95 G N 3.789 112.652 108.800 0.106 0.000 2.602 95 G HA2 -0.393 3.567 3.960 0.001 0.000 0.317 95 G HA3 -0.393 3.567 3.960 0.001 0.000 0.317 95 G C 0.677 175.610 174.900 0.055 0.000 1.327 95 G CA 0.627 45.769 45.100 0.070 0.000 0.971 95 G HN 0.905 nan 8.290 nan 0.000 0.540 96 D N 1.075 121.501 120.400 0.042 0.000 2.338 96 D HA 0.360 5.001 4.640 0.001 0.000 0.239 96 D C 1.010 177.330 176.300 0.033 0.000 1.095 96 D CA 1.388 55.407 54.000 0.033 0.000 0.888 96 D CB -0.356 40.459 40.800 0.026 0.000 0.899 96 D HN 0.718 nan 8.370 nan 0.000 0.525 97 E N 0.291 120.516 120.200 0.042 0.000 2.384 97 E HA 0.232 4.582 4.350 0.001 0.000 0.266 97 E C 1.808 178.429 176.600 0.035 0.000 1.012 97 E CA 0.394 56.817 56.400 0.040 0.000 0.901 97 E CB 1.413 31.142 29.700 0.049 0.000 0.967 97 E HN 0.528 nan 8.360 nan 0.000 0.435 98 T N 0.662 115.233 114.554 0.027 0.000 2.571 98 T HA -0.062 4.288 4.350 0.001 0.000 0.255 98 T C 1.028 175.742 174.700 0.022 0.000 1.100 98 T CA 0.501 62.613 62.100 0.020 0.000 1.199 98 T CB -0.137 68.740 68.868 0.014 0.000 0.870 98 T HN 0.494 nan 8.240 nan 0.000 0.399 99 A N 3.317 126.150 122.820 0.022 0.000 2.313 99 A HA 0.616 4.936 4.320 0.001 0.000 0.261 99 A C -2.054 175.557 177.584 0.046 0.000 1.090 99 A CA -1.573 50.478 52.037 0.023 0.000 0.807 99 A CB -0.319 18.691 19.000 0.017 0.000 1.055 99 A HN 0.584 nan 8.150 nan 0.000 0.492 100 P HA 0.267 nan 4.420 nan 0.000 0.276 100 P C -0.486 176.884 177.300 0.118 0.000 1.252 100 P CA -0.540 62.624 63.100 0.107 0.000 0.802 100 P CB 0.534 32.330 31.700 0.159 0.000 1.035 101 R N 0.939 121.507 120.500 0.113 0.000 2.801 101 R HA 0.242 4.582 4.340 0.001 0.000 0.273 101 R C -1.750 174.615 176.300 0.109 0.000 1.080 101 R CA -1.389 54.764 56.100 0.089 0.000 1.197 101 R CB -1.417 28.921 30.300 0.063 0.000 1.109 101 R HN 0.475 nan 8.270 nan 0.000 0.535 102 P HA 0.020 nan 4.420 nan 0.000 0.266 102 P C -0.673 176.621 177.300 -0.009 0.000 1.195 102 P CA -0.012 63.123 63.100 0.058 0.000 0.768 102 P CB 0.299 32.018 31.700 0.032 0.000 0.838 103 A N 4.079 126.845 122.820 -0.091 0.000 2.531 103 A HA 0.230 4.550 4.320 0.001 0.000 0.236 103 A C 0.427 177.886 177.584 -0.209 0.000 1.062 103 A CA 0.051 51.874 52.037 -0.356 0.000 0.760 103 A CB -0.417 18.231 19.000 -0.587 0.000 0.995 103 A HN 0.421 nan 8.150 nan 0.000 0.501 104 I N 2.316 122.760 120.570 -0.211 0.000 2.392 104 I HA 0.286 4.457 4.170 0.001 0.000 0.295 104 I C -0.103 175.950 176.117 -0.106 0.000 0.985 104 I CA -0.487 60.761 61.300 -0.086 0.000 1.221 104 I CB 1.244 39.251 38.000 0.011 0.000 1.366 104 I HN 0.633 nan 8.210 nan 0.000 0.467 105 L N 6.212 127.397 121.223 -0.064 0.000 2.307 105 L HA 0.769 5.110 4.340 0.001 0.000 0.282 105 L C -0.245 176.611 176.870 -0.022 0.000 1.051 105 L CA 0.022 54.825 54.840 -0.061 0.000 0.804 105 L CB 1.362 43.378 42.059 -0.071 0.000 1.197 105 L HN 0.716 nan 8.230 nan 0.000 0.431 106 A N 2.801 125.627 122.820 0.010 0.000 2.374 106 A HA 0.712 5.032 4.320 0.001 0.000 0.305 106 A C -0.619 176.967 177.584 0.003 0.000 1.053 106 A CA -0.503 51.541 52.037 0.011 0.000 0.726 106 A CB 1.196 20.317 19.000 0.203 0.000 1.229 106 A HN 0.643 nan 8.150 nan 0.000 0.431 107 T N 3.412 117.930 114.554 -0.061 0.000 2.733 107 T HA 0.398 4.749 4.350 0.001 0.000 0.294 107 T C -0.319 174.361 174.700 -0.033 0.000 0.956 107 T CA -0.350 61.732 62.100 -0.029 0.000 0.987 107 T CB 0.073 68.910 68.868 -0.052 0.000 0.920 107 T HN 0.601 nan 8.240 nan 0.000 0.470 108 N N 2.344 121.023 118.700 -0.035 0.000 2.362 108 N HA 0.538 5.279 4.740 0.001 0.000 0.298 108 N C -1.061 174.281 175.510 -0.281 0.000 1.048 108 N CA -0.498 52.420 53.050 -0.221 0.000 0.858 108 N CB 2.174 40.519 38.487 -0.236 0.000 1.218 108 N HN 0.256 nan 8.380 nan 0.000 0.488 109 V N 2.898 122.536 119.914 -0.461 0.000 2.444 109 V HA 0.404 4.524 4.120 0.001 0.000 0.294 109 V C -1.050 174.760 176.094 -0.474 0.000 1.022 109 V CA -0.722 61.422 62.300 -0.260 0.000 0.850 109 V CB 0.456 32.247 31.823 -0.054 0.000 0.992 109 V HN 0.490 nan 8.190 nan 0.000 0.426 110 Y N 3.265 123.599 120.300 0.057 0.000 2.360 110 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 110 Y C 0.391 176.459 175.900 0.280 0.000 1.039 110 Y CA -0.633 57.547 58.100 0.133 0.000 1.109 110 Y CB 1.500 40.023 38.460 0.106 0.000 1.201 110 Y HN 0.497 nan 8.280 nan 0.000 0.458 111 R N 2.631 123.286 120.500 0.260 0.000 2.514 111 R HA 0.462 4.802 4.340 0.001 0.000 0.301 111 R C -0.673 175.443 176.300 -0.306 0.000 0.962 111 R CA -0.987 55.020 56.100 -0.155 0.000 0.882 111 R CB 1.129 31.322 30.300 -0.178 0.000 1.143 111 R HN 0.802 nan 8.270 nan 0.000 0.452 112 R N 2.756 122.728 120.500 -0.880 0.000 2.340 112 R HA 0.114 4.455 4.340 0.001 0.000 0.300 112 R C -0.620 175.290 176.300 -0.649 0.000 1.069 112 R CA 0.039 55.319 56.100 -1.367 0.000 0.984 112 R CB 0.781 30.114 30.300 -1.612 0.000 1.003 112 R HN 0.670 nan 8.270 nan 0.000 0.459 113 E N 1.945 121.846 120.200 -0.497 0.000 2.390 113 E HA 0.299 4.649 4.350 0.001 0.000 0.249 113 E C 0.520 176.984 176.600 -0.226 0.000 0.981 113 E CA -0.517 55.729 56.400 -0.256 0.000 0.860 113 E CB 1.023 30.644 29.700 -0.132 0.000 1.278 113 E HN 0.687 nan 8.360 nan 0.000 0.416 114 A N 1.023 123.763 122.820 -0.133 0.000 1.933 114 A HA -0.191 4.130 4.320 0.001 0.000 0.218 114 A C 1.318 178.852 177.584 -0.084 0.000 1.175 114 A CA 2.286 54.263 52.037 -0.099 0.000 0.628 114 A CB -0.423 18.540 19.000 -0.061 0.000 0.814 114 A HN 0.649 nan 8.150 nan 0.000 0.444 115 D N -3.162 117.195 120.400 -0.072 0.000 2.469 115 D HA 0.402 5.042 4.640 0.001 0.000 0.213 115 D C 0.729 177.018 176.300 -0.018 0.000 1.135 115 D CA 0.900 54.876 54.000 -0.040 0.000 0.834 115 D CB 0.124 40.906 40.800 -0.029 0.000 1.009 115 D HN 0.529 nan 8.370 nan 0.000 0.507 116 G N -0.884 107.889 108.800 -0.046 0.000 2.335 116 G HA2 0.369 4.330 3.960 0.001 0.000 0.291 116 G HA3 0.369 4.330 3.960 0.001 0.000 0.291 116 G C -2.108 172.765 174.900 -0.045 0.000 1.261 116 G CA -1.085 44.054 45.100 0.065 0.000 0.871 116 G HN 0.002 nan 8.290 nan 0.000 0.491 117 W N -0.335 121.034 121.300 0.115 0.000 2.706 117 W HA 0.906 5.566 4.660 -0.000 0.000 0.346 117 W C 0.286 176.917 176.519 0.187 0.000 1.071 117 W CA -0.444 56.968 57.345 0.112 0.000 1.206 117 W CB 2.260 31.760 29.460 0.067 0.000 1.413 117 W HN 0.623 nan 8.180 nan 0.000 0.542 121 L N 1.128 122.290 121.223 -0.102 0.000 2.506 121 L HA 0.911 5.251 4.340 0.001 0.000 0.257 121 L C -1.510 175.339 176.870 -0.035 0.000 0.964 121 L CA -0.365 54.517 54.840 0.070 0.000 0.836 121 L CB 2.231 44.326 42.059 0.059 0.000 1.384 121 L HN 0.474 nan 8.230 nan 0.000 0.410 122 H N 2.349 121.479 119.070 0.099 0.000 2.840 122 H HA 0.481 5.038 4.556 0.001 0.000 0.340 122 H C -1.898 173.530 175.328 0.167 0.000 1.004 122 H CA -0.371 55.737 56.048 0.099 0.000 1.288 122 H CB 1.142 31.100 29.762 0.326 0.000 1.607 122 H HN 0.728 nan 8.280 nan 0.000 0.522 123 H N 4.069 122.937 119.070 -0.337 0.000 2.970 123 H HA 0.680 5.236 4.556 0.000 0.000 0.315 123 H C -1.470 173.660 175.328 -0.331 0.000 0.992 123 H CA -0.835 55.059 56.048 -0.257 0.000 1.363 123 H CB 0.658 30.349 29.762 -0.118 0.000 1.532 123 H HN 0.778 nan 8.280 nan 0.000 0.514 124 A N 3.718 126.517 122.820 -0.035 0.000 2.317 124 A HA 0.628 4.948 4.320 0.001 0.000 0.327 124 A C -0.642 177.007 177.584 0.108 0.000 1.178 124 A CA -0.301 51.737 52.037 0.003 0.000 0.817 124 A CB 0.961 20.030 19.000 0.116 0.000 1.189 124 A HN 0.703 nan 8.150 nan 0.000 0.489 125 S N 1.539 117.264 115.700 0.041 0.000 2.556 125 S HA 0.846 5.316 4.470 0.001 0.000 0.271 125 S C -3.358 171.246 174.600 0.006 0.000 1.135 125 S CA -1.461 56.757 58.200 0.031 0.000 0.858 125 S CB 1.699 64.891 63.200 -0.013 0.000 1.114 125 S HN 0.394 nan 8.310 nan 0.000 0.468 126 P HA 0.498 nan 4.420 nan 0.000 0.276 126 P C -1.155 176.134 177.300 -0.019 0.000 1.244 126 P CA -0.636 62.462 63.100 -0.004 0.000 0.801 126 P CB 0.389 32.092 31.700 0.006 0.000 1.006 127 L N 0.581 121.789 121.223 -0.025 0.000 2.313 127 L HA 0.495 4.836 4.340 0.001 0.000 0.283 127 L C 1.295 178.158 176.870 -0.012 0.000 1.013 127 L CA -0.696 54.128 54.840 -0.025 0.000 0.816 127 L CB 0.923 42.960 42.059 -0.036 0.000 1.236 127 L HN 0.403 nan 8.230 nan 0.000 0.419 128 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 128 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 128 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 128 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 128 Q HN 0.000 nan 8.270 nan 0.000 0.481