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 1on0_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIXLTPXQTE EFRSYLTYTT KHYAEEKVKA GTWLPEDAQL LSKQVFTDLL DATA SEQUENCE PRGLETPHHH LWSLKLNEKD IVGWLWIHAE PEHPQQEAFI YDFGLYEPYR DATA SEQUENCE GKGYAKQALA ALDQAARSXG IRKLSLHVFA HNQTARKLYE QTGFQETDVV DATA SEQUENCE XSKKLLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.671 174.700 -0.049 0.000 1.109 2 T CA 0.000 62.088 62.100 -0.019 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 6 T N -0.562 114.028 114.554 0.059 0.000 3.032 6 T HA 0.730 5.080 4.350 -0.000 0.000 0.312 6 T C -2.713 172.185 174.700 0.331 0.000 1.078 6 T CA -1.485 60.705 62.100 0.150 0.000 1.028 6 T CB 2.725 71.644 68.868 0.085 0.000 1.091 6 T HN 0.398 nan 8.240 nan 0.000 0.457 10 T N 0.485 115.076 114.554 0.062 0.000 2.849 10 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 10 T C 0.912 175.702 174.700 0.150 0.000 1.066 10 T CA 2.558 64.724 62.100 0.110 0.000 1.130 10 T CB 0.393 69.294 68.868 0.056 0.000 0.864 10 T HN 0.440 nan 8.240 nan 0.000 0.481 11 E N 0.715 120.974 120.200 0.099 0.000 2.046 11 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 11 E C 2.418 179.078 176.600 0.099 0.000 0.982 11 E CA 0.754 57.201 56.400 0.079 0.000 0.800 11 E CB -0.240 29.490 29.700 0.050 0.000 0.756 11 E HN 0.306 nan 8.360 nan 0.000 0.449 12 E N 0.000 120.274 120.200 0.122 0.000 2.153 12 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 12 E C 1.774 178.505 176.600 0.218 0.000 0.988 12 E CA 0.572 57.065 56.400 0.155 0.000 0.811 12 E CB -0.183 29.612 29.700 0.158 0.000 0.746 12 E HN 0.227 nan 8.360 nan 0.000 0.466 13 F N 1.927 121.914 119.950 0.061 0.000 2.075 13 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 13 F C 2.312 178.147 175.800 0.059 0.000 1.113 13 F CA 1.516 59.558 58.000 0.070 0.000 1.218 13 F CB -0.203 38.791 39.000 -0.011 0.000 0.984 13 F HN -0.105 nan 8.300 nan 0.000 0.472 14 R N 0.015 120.468 120.500 -0.080 0.000 2.094 14 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 14 R C 2.327 178.510 176.300 -0.194 0.000 1.137 14 R CA 1.920 57.896 56.100 -0.207 0.000 0.943 14 R CB -1.167 29.102 30.300 -0.051 0.000 0.850 14 R HN 0.283 nan 8.270 nan 0.000 0.433 15 S N 0.191 115.854 115.700 -0.061 0.000 2.402 15 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 15 S C 1.614 176.202 174.600 -0.020 0.000 1.021 15 S CA 1.176 59.364 58.200 -0.020 0.000 0.974 15 S CB -0.324 62.897 63.200 0.034 0.000 0.800 15 S HN 0.414 nan 8.310 nan 0.000 0.484 16 Y N 1.958 122.169 120.300 -0.147 0.000 2.206 16 Y HA 0.036 4.586 4.550 -0.000 0.000 0.292 16 Y C 2.030 177.711 175.900 -0.365 0.000 1.123 16 Y CA 0.833 58.794 58.100 -0.231 0.000 1.142 16 Y CB -0.643 37.703 38.460 -0.190 0.000 1.006 16 Y HN 0.149 nan 8.280 nan 0.000 0.518 17 L N 0.225 120.984 121.223 -0.773 0.000 2.012 17 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 17 L C 2.267 178.698 176.870 -0.731 0.000 1.073 17 L CA 2.726 56.988 54.840 -0.964 0.000 0.748 17 L CB -1.291 40.141 42.059 -1.045 0.000 0.891 17 L HN 0.324 nan 8.230 nan 0.000 0.431 18 T N -1.548 112.726 114.554 -0.468 0.000 2.684 18 T HA -0.280 4.070 4.350 -0.000 0.000 0.267 18 T C 1.686 176.233 174.700 -0.255 0.000 1.036 18 T CA 1.998 63.922 62.100 -0.294 0.000 1.148 18 T CB -0.587 68.182 68.868 -0.166 0.000 0.863 18 T HN 0.534 nan 8.240 nan 0.000 0.436 19 Y N 1.117 121.202 120.300 -0.358 0.000 2.293 19 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 19 Y C 2.769 178.446 175.900 -0.371 0.000 1.137 19 Y CA 1.618 59.548 58.100 -0.283 0.000 1.202 19 Y CB -0.494 37.836 38.460 -0.218 0.000 0.990 19 Y HN 0.138 nan 8.280 nan 0.000 0.537 20 T N -1.480 112.734 114.554 -0.566 0.000 2.942 20 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 20 T C 1.768 176.173 174.700 -0.491 0.000 1.062 20 T CA 1.851 63.590 62.100 -0.602 0.000 1.139 20 T CB -0.407 67.863 68.868 -0.997 0.000 0.883 20 T HN 0.448 nan 8.240 nan 0.000 0.468 21 T N 1.225 115.379 114.554 -0.666 0.000 2.821 21 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 21 T C 1.937 176.640 174.700 0.004 0.000 1.046 21 T CA 0.984 62.881 62.100 -0.339 0.000 1.139 21 T CB -0.096 68.597 68.868 -0.292 0.000 0.871 21 T HN 0.356 nan 8.240 nan 0.000 0.454 22 K N -0.108 120.222 120.400 -0.117 0.000 2.103 22 K HA -0.121 4.198 4.320 -0.000 0.000 0.204 22 K C 2.235 178.798 176.600 -0.061 0.000 1.052 22 K CA 1.138 57.381 56.287 -0.073 0.000 0.945 22 K CB -0.107 32.310 32.500 -0.138 0.000 0.722 22 K HN 0.410 nan 8.250 nan 0.000 0.443 23 H N -0.972 117.952 119.070 -0.242 0.000 2.357 23 H HA -0.169 4.387 4.556 -0.000 0.000 0.301 23 H C 1.866 177.179 175.328 -0.026 0.000 1.082 23 H CA 2.106 58.028 56.048 -0.209 0.000 1.342 23 H CB -0.172 29.399 29.762 -0.318 0.000 1.389 23 H HN 0.250 nan 8.280 nan 0.000 0.511 24 Y N 0.317 120.689 120.300 0.120 0.000 2.224 24 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 24 Y C 2.552 178.478 175.900 0.044 0.000 1.146 24 Y CA 1.477 59.679 58.100 0.170 0.000 1.182 24 Y CB -0.581 38.177 38.460 0.497 0.000 0.983 24 Y HN 0.368 nan 8.280 nan 0.000 0.524 25 A N 0.093 123.089 122.820 0.293 0.000 1.902 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 25 A C 2.042 179.635 177.584 0.015 0.000 1.181 25 A CA 1.892 54.093 52.037 0.273 0.000 0.623 25 A CB -0.673 18.487 19.000 0.267 0.000 0.818 25 A HN 0.609 nan 8.150 nan 0.000 0.443 26 E N -0.272 119.853 120.200 -0.125 0.000 2.077 26 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 26 E C 2.026 178.407 176.600 -0.364 0.000 0.989 26 E CA 1.226 57.488 56.400 -0.230 0.000 0.800 26 E CB -0.135 29.387 29.700 -0.296 0.000 0.746 26 E HN 0.557 nan 8.360 nan 0.000 0.452 27 E N 0.973 120.832 120.200 -0.568 0.000 2.051 27 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 27 E C 1.991 178.228 176.600 -0.605 0.000 0.991 27 E CA 0.826 56.738 56.400 -0.813 0.000 0.799 27 E CB -0.109 28.582 29.700 -1.680 0.000 0.748 27 E HN 0.097 nan 8.360 nan 0.000 0.449 28 K N 0.741 120.819 120.400 -0.537 0.000 2.063 28 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 28 K C 2.293 178.828 176.600 -0.108 0.000 1.048 28 K CA 0.579 56.655 56.287 -0.350 0.000 0.928 28 K CB -0.639 31.386 32.500 -0.792 0.000 0.713 28 K HN 0.033 nan 8.250 nan 0.000 0.442 29 V N 1.317 121.202 119.914 -0.049 0.000 2.358 29 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 29 V C 2.532 178.588 176.094 -0.062 0.000 1.047 29 V CA 1.666 63.973 62.300 0.011 0.000 1.035 29 V CB -0.330 31.498 31.823 0.010 0.000 0.658 29 V HN 0.341 nan 8.190 nan 0.000 0.452 30 K N 0.474 120.771 120.400 -0.173 0.000 2.026 30 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 30 K C 2.072 178.589 176.600 -0.138 0.000 1.048 30 K CA 1.601 57.745 56.287 -0.238 0.000 0.929 30 K CB -0.399 31.791 32.500 -0.516 0.000 0.713 30 K HN 0.421 nan 8.250 nan 0.000 0.439 31 A N -0.177 122.621 122.820 -0.037 0.000 2.178 31 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 31 A C 1.611 179.230 177.584 0.058 0.000 1.157 31 A CA 1.456 53.558 52.037 0.110 0.000 0.689 31 A CB -0.750 18.408 19.000 0.263 0.000 0.787 31 A HN 0.657 nan 8.150 nan 0.000 0.465 32 G N -2.624 106.195 108.800 0.031 0.000 2.176 32 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 32 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 32 G C 1.025 175.974 174.900 0.081 0.000 0.979 32 G CA 1.126 46.255 45.100 0.048 0.000 0.641 32 G HN 0.507 nan 8.290 nan 0.000 0.530 33 T N -0.796 113.800 114.554 0.070 0.000 2.788 33 T HA 0.033 4.383 4.350 -0.000 0.000 0.268 33 T C 0.791 175.656 174.700 0.276 0.000 1.044 33 T CA 1.556 63.708 62.100 0.086 0.000 1.139 33 T CB 0.019 68.851 68.868 -0.060 0.000 0.867 33 T HN 0.421 nan 8.240 nan 0.000 0.454 34 W N 0.436 121.761 121.300 0.043 0.000 2.706 34 W HA 0.642 5.302 4.660 -0.000 0.000 0.346 34 W C -0.629 175.900 176.519 0.015 0.000 1.071 34 W CA -2.180 55.184 57.345 0.033 0.000 1.206 34 W CB 0.408 29.894 29.460 0.043 0.000 1.413 34 W HN -0.045 nan 8.180 nan 0.000 0.542 35 L N 3.914 125.264 121.223 0.212 0.000 2.350 35 L HA 0.193 4.532 4.340 -0.000 0.000 0.275 35 L C -1.161 175.760 176.870 0.086 0.000 1.099 35 L CA -1.593 53.310 54.840 0.105 0.000 0.808 35 L CB 1.041 43.128 42.059 0.047 0.000 1.149 35 L HN 0.099 nan 8.230 nan 0.000 0.442 36 P HA -0.249 nan 4.420 nan 0.000 0.217 36 P C 0.797 178.112 177.300 0.024 0.000 1.158 36 P CA 1.310 64.435 63.100 0.042 0.000 0.887 36 P CB 0.085 31.798 31.700 0.021 0.000 0.792 37 E N -1.393 118.811 120.200 0.006 0.000 2.526 37 E HA -0.088 4.262 4.350 -0.000 0.000 0.198 37 E C 0.520 177.099 176.600 -0.034 0.000 1.091 37 E CA 0.855 57.248 56.400 -0.012 0.000 0.880 37 E CB -0.575 29.116 29.700 -0.014 0.000 0.873 37 E HN 0.356 nan 8.360 nan 0.000 0.527 38 D N 0.206 120.578 120.400 -0.046 0.000 2.434 38 D HA 0.203 4.843 4.640 -0.000 0.000 0.288 38 D C 1.746 177.957 176.300 -0.148 0.000 1.083 38 D CA 0.992 54.917 54.000 -0.124 0.000 0.903 38 D CB -0.063 40.622 40.800 -0.190 0.000 1.476 38 D HN 0.125 nan 8.370 nan 0.000 0.502 39 A N 2.171 124.978 122.820 -0.021 0.000 1.916 39 A HA -0.342 3.978 4.320 -0.000 0.000 0.224 39 A C 2.038 179.698 177.584 0.127 0.000 1.366 39 A CA 2.218 54.360 52.037 0.175 0.000 0.692 39 A CB -0.768 18.384 19.000 0.253 0.000 0.841 39 A HN 0.180 nan 8.150 nan 0.000 0.480 40 Q N -1.073 118.769 119.800 0.070 0.000 1.985 40 Q HA -0.200 4.140 4.340 -0.000 0.000 0.207 40 Q C 2.198 178.210 176.000 0.021 0.000 0.996 40 Q CA 1.669 57.507 55.803 0.059 0.000 0.851 40 Q CB -1.041 27.710 28.738 0.021 0.000 0.921 40 Q HN 0.599 nan 8.270 nan 0.000 0.418 41 L N 0.648 121.845 121.223 -0.043 0.000 2.012 41 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 41 L C 2.385 179.184 176.870 -0.118 0.000 1.073 41 L CA 1.442 56.240 54.840 -0.070 0.000 0.748 41 L CB -0.663 41.343 42.059 -0.089 0.000 0.891 41 L HN 0.157 nan 8.230 nan 0.000 0.431 42 L N -1.599 119.461 121.223 -0.272 0.000 2.046 42 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 42 L C 2.708 179.446 176.870 -0.219 0.000 1.077 42 L CA 1.504 56.057 54.840 -0.479 0.000 0.747 42 L CB -0.836 40.479 42.059 -1.240 0.000 0.896 42 L HN 0.358 nan 8.230 nan 0.000 0.432 43 S N -0.311 115.425 115.700 0.061 0.000 2.359 43 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 43 S C 2.192 176.986 174.600 0.324 0.000 1.035 43 S CA 1.357 59.847 58.200 0.483 0.000 1.018 43 S CB -0.070 63.489 63.200 0.597 0.000 0.876 43 S HN 0.214 nan 8.310 nan 0.000 0.448 44 K N 0.755 121.271 120.400 0.192 0.000 2.032 44 K HA -0.063 4.257 4.320 -0.000 0.000 0.209 44 K C 2.384 179.046 176.600 0.103 0.000 1.048 44 K CA 1.306 57.682 56.287 0.150 0.000 0.927 44 K CB -0.674 31.859 32.500 0.055 0.000 0.712 44 K HN 0.436 nan 8.250 nan 0.000 0.441 45 Q N 0.419 120.238 119.800 0.032 0.000 2.181 45 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 45 Q C 2.109 178.095 176.000 -0.024 0.000 0.980 45 Q CA 0.974 56.773 55.803 -0.005 0.000 0.862 45 Q CB -0.120 28.593 28.738 -0.041 0.000 0.905 45 Q HN 0.108 nan 8.270 nan 0.000 0.429 46 V N -0.105 119.782 119.914 -0.045 0.000 2.427 46 V HA -0.204 3.915 4.120 -0.000 0.000 0.248 46 V C 1.832 177.702 176.094 -0.372 0.000 1.051 46 V CA 1.469 63.636 62.300 -0.221 0.000 1.048 46 V CB -0.572 31.046 31.823 -0.342 0.000 0.666 46 V HN 0.188 nan 8.190 nan 0.000 0.456 47 F N 0.916 120.829 119.950 -0.061 0.000 2.335 47 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 47 F C 2.676 178.455 175.800 -0.036 0.000 1.091 47 F CA 1.391 59.370 58.000 -0.035 0.000 1.399 47 F CB -1.075 37.901 39.000 -0.041 0.000 1.067 47 F HN 0.247 nan 8.300 nan 0.000 0.520 48 T N -2.600 112.022 114.554 0.113 0.000 2.821 48 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 48 T C 1.420 176.120 174.700 0.001 0.000 1.046 48 T CA 1.574 63.703 62.100 0.048 0.000 1.139 48 T CB -0.470 68.414 68.868 0.027 0.000 0.871 48 T HN 0.054 nan 8.240 nan 0.000 0.454 49 D N 1.331 121.715 120.400 -0.027 0.000 2.178 49 D HA 0.080 4.720 4.640 -0.000 0.000 0.202 49 D C 2.109 178.362 176.300 -0.079 0.000 0.974 49 D CA 0.542 54.513 54.000 -0.049 0.000 0.841 49 D CB -0.350 40.416 40.800 -0.056 0.000 0.953 49 D HN 0.352 nan 8.370 nan 0.000 0.478 50 L N -0.518 120.638 121.223 -0.111 0.000 2.044 50 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 50 L C 0.554 177.275 176.870 -0.248 0.000 1.075 50 L CA 0.625 55.355 54.840 -0.183 0.000 0.747 50 L CB 0.008 41.950 42.059 -0.194 0.000 0.903 50 L HN 0.028 nan 8.230 nan 0.000 0.435 51 L N 0.088 121.227 121.223 -0.139 0.000 2.843 51 L HA 0.262 4.602 4.340 -0.000 0.000 0.234 51 L C -1.580 175.235 176.870 -0.092 0.000 1.264 51 L CA -1.443 53.283 54.840 -0.190 0.000 1.052 51 L CB 0.085 42.050 42.059 -0.157 0.000 1.372 51 L HN -0.163 nan 8.230 nan 0.000 0.466 52 P HA -0.101 nan 4.420 nan 0.000 0.218 52 P C 0.564 177.835 177.300 -0.048 0.000 1.146 52 P CA 1.315 64.388 63.100 -0.046 0.000 0.813 52 P CB 0.179 31.857 31.700 -0.036 0.000 0.778 53 R N -1.088 119.363 120.500 -0.081 0.000 2.865 53 R HA 0.342 4.682 4.340 -0.000 0.000 0.370 53 R C 1.170 177.380 176.300 -0.150 0.000 1.168 53 R CA 0.188 56.233 56.100 -0.092 0.000 1.058 53 R CB 0.028 30.273 30.300 -0.092 0.000 1.419 53 R HN 0.093 nan 8.270 nan 0.000 0.580 54 G N 1.635 110.360 108.800 -0.126 0.000 2.684 54 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.332 54 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.332 54 G C 0.805 175.349 174.900 -0.593 0.000 1.306 54 G CA 0.507 45.462 45.100 -0.242 0.000 1.002 54 G HN 0.344 nan 8.290 nan 0.000 0.545 55 L N 1.406 122.116 121.223 -0.854 0.000 2.376 55 L HA 0.081 4.421 4.340 -0.000 0.000 0.219 55 L C 2.232 178.856 176.870 -0.411 0.000 1.133 55 L CA 1.147 55.542 54.840 -0.742 0.000 0.816 55 L CB -0.259 41.383 42.059 -0.695 0.000 0.933 55 L HN 0.409 nan 8.230 nan 0.000 0.449 56 E N -0.612 119.403 120.200 -0.308 0.000 2.465 56 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 56 E C 0.360 176.857 176.600 -0.171 0.000 1.053 56 E CA 0.085 56.361 56.400 -0.206 0.000 0.869 56 E CB -0.188 29.419 29.700 -0.154 0.000 0.977 56 E HN 0.223 nan 8.360 nan 0.000 0.483 57 T N 5.360 119.803 114.554 -0.186 0.000 2.761 57 T HA 0.077 4.427 4.350 -0.000 0.000 0.287 57 T C -2.245 172.446 174.700 -0.014 0.000 0.931 57 T CA -0.969 61.068 62.100 -0.105 0.000 1.164 57 T CB 0.417 69.172 68.868 -0.189 0.000 0.876 57 T HN 0.077 nan 8.240 nan 0.000 0.534 58 P HA -0.096 nan 4.420 nan 0.000 0.264 58 P C 0.414 177.664 177.300 -0.083 0.000 1.179 58 P CA 0.289 63.249 63.100 -0.232 0.000 0.763 58 P CB 0.303 31.763 31.700 -0.400 0.000 0.806 59 H N -2.184 116.919 119.070 0.056 0.000 3.631 59 H HA -0.163 4.393 4.556 -0.000 0.000 0.202 59 H C 0.318 175.722 175.328 0.127 0.000 1.029 59 H CA 1.176 57.278 56.048 0.089 0.000 1.208 59 H CB -2.209 27.633 29.762 0.133 0.000 1.124 59 H HN 0.685 nan 8.280 nan 0.000 0.329 60 H N 0.752 119.916 119.070 0.157 0.000 2.458 60 H HA 0.407 4.963 4.556 -0.000 0.000 0.330 60 H C -0.010 175.188 175.328 -0.218 0.000 1.111 60 H CA -0.310 55.879 56.048 0.235 0.000 1.245 60 H CB 0.953 30.828 29.762 0.188 0.000 1.456 60 H HN 0.252 nan 8.280 nan 0.000 0.488 61 H N 2.829 121.901 119.070 0.002 0.000 2.800 61 H HA 0.262 4.818 4.556 -0.000 0.000 0.322 61 H C -0.700 174.248 175.328 -0.634 0.000 0.979 61 H CA -0.598 55.149 56.048 -0.502 0.000 1.277 61 H CB 0.864 30.052 29.762 -0.956 0.000 1.484 61 H HN 0.287 nan 8.280 nan 0.000 0.512 62 L N 3.745 124.671 121.223 -0.494 0.000 2.277 62 L HA 0.314 4.654 4.340 -0.000 0.000 0.284 62 L C -0.810 175.920 176.870 -0.234 0.000 1.028 62 L CA -0.363 54.281 54.840 -0.327 0.000 0.835 62 L CB 0.440 42.294 42.059 -0.341 0.000 1.215 62 L HN 0.510 nan 8.230 nan 0.000 0.425 63 W N 1.311 122.698 121.300 0.145 0.000 2.647 63 W HA 0.563 5.223 4.660 -0.000 0.000 0.353 63 W C -0.127 176.457 176.519 0.109 0.000 1.080 63 W CA -0.892 56.523 57.345 0.117 0.000 1.208 63 W CB 1.968 31.509 29.460 0.135 0.000 1.396 63 W HN 0.245 nan 8.180 nan 0.000 0.573 64 S N 1.892 117.793 115.700 0.334 0.000 2.451 64 S HA 0.541 5.011 4.470 -0.000 0.000 0.301 64 S C -0.145 174.554 174.600 0.165 0.000 1.116 64 S CA -0.687 57.649 58.200 0.226 0.000 1.093 64 S CB 0.915 64.217 63.200 0.170 0.000 1.017 64 S HN 0.174 nan 8.310 nan 0.000 0.482 65 L N 3.856 125.146 121.223 0.112 0.000 2.350 65 L HA 0.570 4.909 4.340 -0.000 0.000 0.275 65 L C 0.092 176.921 176.870 -0.070 0.000 1.099 65 L CA -0.305 54.545 54.840 0.016 0.000 0.808 65 L CB 0.567 42.611 42.059 -0.025 0.000 1.149 65 L HN 0.661 nan 8.230 nan 0.000 0.442 66 K N 1.962 122.292 120.400 -0.118 0.000 2.583 66 K HA 0.213 4.533 4.320 -0.000 0.000 0.260 66 K C -0.379 176.107 176.600 -0.190 0.000 0.931 66 K CA -0.907 55.270 56.287 -0.184 0.000 0.849 66 K CB 1.443 33.873 32.500 -0.117 0.000 1.347 66 K HN 0.225 nan 8.250 nan 0.000 0.425 67 L N 2.148 123.214 121.223 -0.261 0.000 1.938 67 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 67 L C 0.347 177.145 176.870 -0.120 0.000 1.085 67 L CA 2.129 56.851 54.840 -0.197 0.000 0.760 67 L CB -0.970 40.958 42.059 -0.219 0.000 0.888 67 L HN 1.089 nan 8.230 nan 0.000 0.433 68 N N -0.936 117.699 118.700 -0.108 0.000 2.482 68 N HA 0.055 4.795 4.740 -0.000 0.000 0.279 68 N C -0.526 174.942 175.510 -0.069 0.000 1.182 68 N CA -0.605 52.403 53.050 -0.070 0.000 0.969 68 N CB 0.756 39.212 38.487 -0.052 0.000 1.201 68 N HN -0.026 nan 8.380 nan 0.000 0.523 69 E N -0.014 120.158 120.200 -0.047 0.000 3.057 69 E HA 0.002 4.352 4.350 -0.000 0.000 0.314 69 E C -0.084 176.496 176.600 -0.033 0.000 1.433 69 E CA 0.351 56.730 56.400 -0.036 0.000 1.546 69 E CB -0.180 29.507 29.700 -0.021 0.000 1.224 69 E HN 0.488 nan 8.360 nan 0.000 0.483 70 K N 0.392 120.763 120.400 -0.049 0.000 2.604 70 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 70 K C -0.860 175.703 176.600 -0.061 0.000 1.733 70 K CA 0.174 56.437 56.287 -0.041 0.000 1.115 70 K CB 0.802 33.284 32.500 -0.031 0.000 1.532 70 K HN 0.102 nan 8.250 nan 0.000 0.595 71 D N 1.905 122.238 120.400 -0.110 0.000 2.464 71 D HA 0.237 4.877 4.640 -0.000 0.000 0.243 71 D C -0.673 175.474 176.300 -0.255 0.000 1.104 71 D CA -0.430 53.458 54.000 -0.188 0.000 0.883 71 D CB 0.863 41.516 40.800 -0.245 0.000 1.050 71 D HN 0.086 nan 8.370 nan 0.000 0.524 72 I N 0.582 121.049 120.570 -0.172 0.000 2.406 72 I HA 0.092 4.262 4.170 -0.000 0.000 0.293 72 I C 1.217 177.226 176.117 -0.180 0.000 1.101 72 I CA -0.482 60.757 61.300 -0.103 0.000 1.334 72 I CB 0.201 38.221 38.000 0.032 0.000 1.421 72 I HN 0.236 nan 8.210 nan 0.000 0.513 73 V N 2.473 122.208 119.914 -0.299 0.000 3.643 73 V HA 0.772 4.892 4.120 -0.000 0.000 0.280 73 V C 0.801 176.881 176.094 -0.024 0.000 1.351 73 V CA 0.727 62.803 62.300 -0.373 0.000 1.073 73 V CB -0.551 30.865 31.823 -0.678 0.000 0.863 73 V HN 0.888 nan 8.190 nan 0.000 0.436 74 G N -0.112 108.658 108.800 -0.051 0.000 2.664 74 G HA2 0.589 4.549 3.960 -0.000 0.000 0.303 74 G HA3 0.589 4.549 3.960 -0.000 0.000 0.303 74 G C -2.099 172.767 174.900 -0.056 0.000 1.243 74 G CA -0.249 44.635 45.100 -0.360 0.000 0.826 74 G HN 0.829 nan 8.290 nan 0.000 0.498 75 W N -1.352 119.920 121.300 -0.048 0.000 3.248 75 W HA 0.798 5.458 4.660 -0.000 0.000 0.311 75 W C -2.134 174.532 176.519 0.245 0.000 1.258 75 W CA -1.311 56.038 57.345 0.005 0.000 1.191 75 W CB 1.311 30.618 29.460 -0.256 0.000 1.389 75 W HN 0.524 nan 8.180 nan 0.000 0.561 76 L N 3.161 124.736 121.223 0.585 0.000 2.528 76 L HA 0.409 4.749 4.340 -0.000 0.000 0.267 76 L C -1.830 175.441 176.870 0.669 0.000 0.961 76 L CA -0.596 54.666 54.840 0.703 0.000 0.866 76 L CB 1.268 43.749 42.059 0.703 0.000 1.248 76 L HN 0.753 nan 8.230 nan 0.000 0.404 77 W N 8.062 129.626 121.300 0.440 0.000 2.362 77 W HA 0.648 5.308 4.660 -0.000 0.000 0.316 77 W C -1.758 174.977 176.519 0.360 0.000 1.024 77 W CA -1.260 56.292 57.345 0.344 0.000 1.270 77 W CB 0.939 30.667 29.460 0.447 0.000 1.273 77 W HN 0.239 nan 8.180 nan 0.000 0.424 78 I N 5.240 126.191 120.570 0.636 0.000 2.646 78 I HA 0.186 4.356 4.170 -0.000 0.000 0.299 78 I C -0.972 175.470 176.117 0.542 0.000 1.036 78 I CA -1.133 60.417 61.300 0.417 0.000 1.074 78 I CB 2.417 40.577 38.000 0.267 0.000 1.258 78 I HN 0.331 nan 8.210 nan 0.000 0.430 79 H N 4.926 124.164 119.070 0.281 0.000 2.708 79 H HA 0.641 5.197 4.556 -0.000 0.000 0.320 79 H C -0.912 174.469 175.328 0.089 0.000 0.991 79 H CA -0.719 55.422 56.048 0.155 0.000 1.243 79 H CB 1.494 31.343 29.762 0.145 0.000 1.446 79 H HN 0.581 nan 8.280 nan 0.000 0.502 80 A N 5.659 128.389 122.820 -0.150 0.000 2.774 80 A HA 0.232 4.552 4.320 -0.000 0.000 0.326 80 A C 0.155 177.491 177.584 -0.413 0.000 1.478 80 A CA -0.691 51.223 52.037 -0.205 0.000 1.099 80 A CB -0.382 18.609 19.000 -0.015 0.000 1.148 80 A HN 0.862 nan 8.150 nan 0.000 0.519 81 E N 3.151 122.977 120.200 -0.623 0.000 2.534 81 E HA 0.006 4.356 4.350 -0.000 0.000 0.264 81 E C -2.053 174.340 176.600 -0.346 0.000 0.981 81 E CA -0.768 55.342 56.400 -0.483 0.000 0.948 81 E CB 0.415 30.014 29.700 -0.169 0.000 0.934 81 E HN 0.499 nan 8.360 nan 0.000 0.459 82 P HA -0.020 nan 4.420 nan 0.000 0.269 82 P C -0.840 176.365 177.300 -0.158 0.000 1.252 82 P CA 0.182 63.006 63.100 -0.459 0.000 0.780 82 P CB 0.556 31.906 31.700 -0.583 0.000 0.829 83 E N 0.297 120.443 120.200 -0.090 0.000 2.414 83 E HA -0.244 4.106 4.350 -0.000 0.000 0.173 83 E C -0.334 176.253 176.600 -0.022 0.000 1.551 83 E CA 0.861 57.239 56.400 -0.037 0.000 0.661 83 E CB -2.435 27.245 29.700 -0.035 0.000 1.108 83 E HN 0.727 nan 8.360 nan 0.000 0.365 84 H N 2.506 121.532 119.070 -0.074 0.000 2.604 84 H HA 0.216 4.771 4.556 -0.000 0.000 0.306 84 H C -1.087 174.219 175.328 -0.038 0.000 1.075 84 H CA -1.562 54.451 56.048 -0.058 0.000 1.357 84 H CB 1.135 30.857 29.762 -0.068 0.000 1.426 84 H HN -0.053 nan 8.280 nan 0.000 0.470 85 P HA -0.255 nan 4.420 nan 0.000 0.219 85 P C 0.421 177.639 177.300 -0.136 0.000 1.147 85 P CA 1.456 64.381 63.100 -0.291 0.000 0.821 85 P CB 0.399 31.909 31.700 -0.318 0.000 0.771 86 Q N -1.950 117.847 119.800 -0.005 0.000 2.139 86 Q HA 0.116 4.456 4.340 -0.000 0.000 0.219 86 Q C -0.066 176.063 176.000 0.215 0.000 0.805 86 Q CA -0.274 55.632 55.803 0.171 0.000 1.024 86 Q CB 0.486 29.347 28.738 0.205 0.000 1.163 86 Q HN 0.014 nan 8.270 nan 0.000 0.485 87 Q N 0.690 120.633 119.800 0.239 0.000 2.457 87 Q HA -0.220 4.120 4.340 -0.000 0.000 0.283 87 Q C -0.513 175.505 176.000 0.030 0.000 1.234 87 Q CA 1.501 57.370 55.803 0.110 0.000 0.877 87 Q CB -1.678 27.087 28.738 0.045 0.000 1.250 87 Q HN 0.691 nan 8.270 nan 0.000 0.481 88 E N -0.960 119.206 120.200 -0.057 0.000 2.283 88 E HA 0.703 5.053 4.350 -0.000 0.000 0.267 88 E C -0.594 175.857 176.600 -0.248 0.000 1.045 88 E CA -0.228 56.051 56.400 -0.202 0.000 0.884 88 E CB 1.449 30.983 29.700 -0.276 0.000 1.106 88 E HN 0.239 nan 8.360 nan 0.000 0.408 89 A N 3.171 125.905 122.820 -0.143 0.000 2.343 89 A HA 0.499 4.819 4.320 -0.000 0.000 0.316 89 A C -1.589 175.965 177.584 -0.049 0.000 1.104 89 A CA -0.723 51.258 52.037 -0.094 0.000 0.768 89 A CB 0.557 19.531 19.000 -0.044 0.000 1.213 89 A HN 0.636 nan 8.150 nan 0.000 0.456 90 F N 2.862 122.704 119.950 -0.180 0.000 2.408 90 F HA 0.612 5.139 4.527 -0.000 0.000 0.344 90 F C -0.154 175.508 175.800 -0.230 0.000 1.112 90 F CA -0.705 57.145 58.000 -0.250 0.000 1.096 90 F CB 0.914 39.678 39.000 -0.393 0.000 1.129 90 F HN 0.445 nan 8.300 nan 0.000 0.486 91 I N 8.407 128.491 120.570 -0.810 0.000 2.269 91 I HA 0.037 4.207 4.170 -0.000 0.000 0.293 91 I C -0.040 175.749 176.117 -0.546 0.000 1.106 91 I CA -0.162 60.867 61.300 -0.451 0.000 1.248 91 I CB 0.203 37.985 38.000 -0.362 0.000 1.444 91 I HN 0.755 nan 8.210 nan 0.000 0.497 92 Y N 2.783 122.954 120.300 -0.216 0.000 2.293 92 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 92 Y C 0.951 176.794 175.900 -0.095 0.000 1.137 92 Y CA 1.057 58.984 58.100 -0.287 0.000 1.202 92 Y CB 0.047 37.762 38.460 -1.241 0.000 0.990 92 Y HN 0.523 nan 8.280 nan 0.000 0.537 93 D N -2.374 118.209 120.400 0.305 0.000 2.654 93 D HA 0.356 4.996 4.640 -0.000 0.000 0.231 93 D C -2.070 174.703 176.300 0.789 0.000 1.239 93 D CA -0.570 53.803 54.000 0.621 0.000 0.790 93 D CB 1.509 42.830 40.800 0.869 0.000 1.480 93 D HN -0.235 nan 8.370 nan 0.000 0.442 94 F N 1.470 121.790 119.950 0.618 0.000 2.690 94 F HA 0.667 5.194 4.527 -0.000 0.000 0.311 94 F C -0.730 175.172 175.800 0.170 0.000 1.111 94 F CA 0.544 58.770 58.000 0.378 0.000 1.003 94 F CB 1.405 40.549 39.000 0.240 0.000 1.283 94 F HN 0.586 nan 8.300 nan 0.000 0.442 95 G N 3.678 111.609 108.800 -1.449 0.000 2.324 95 G HA2 0.467 4.427 3.960 -0.000 0.000 0.293 95 G HA3 0.467 4.427 3.960 -0.000 0.000 0.293 95 G C -2.623 171.100 174.900 -1.962 0.000 1.297 95 G CA -0.687 43.507 45.100 -1.510 0.000 0.853 95 G HN 0.811 nan 8.290 nan 0.000 0.535 96 L N -0.787 119.627 121.223 -1.347 0.000 2.327 96 L HA 0.605 4.945 4.340 -0.000 0.000 0.258 96 L C -0.587 175.927 176.870 -0.593 0.000 1.024 96 L CA -1.198 53.098 54.840 -0.907 0.000 0.825 96 L CB 1.994 43.869 42.059 -0.306 0.000 1.386 96 L HN 0.623 nan 8.230 nan 0.000 0.417 97 Y N 0.267 120.552 120.300 -0.025 0.000 2.299 97 Y HA 0.025 4.575 4.550 -0.000 0.000 0.335 97 Y C 1.554 177.515 175.900 0.102 0.000 1.287 97 Y CA -0.061 58.143 58.100 0.175 0.000 1.424 97 Y CB 0.652 39.273 38.460 0.270 0.000 1.326 97 Y HN 0.599 nan 8.280 nan 0.000 0.567 98 E N 1.586 121.943 120.200 0.262 0.000 2.065 98 E HA -0.222 4.128 4.350 -0.000 0.000 0.201 98 E C -0.871 175.730 176.600 0.003 0.000 1.016 98 E CA 1.548 58.026 56.400 0.131 0.000 0.818 98 E CB -1.294 28.486 29.700 0.134 0.000 0.749 98 E HN 0.562 nan 8.360 nan 0.000 0.453 99 P HA -0.115 nan 4.420 nan 0.000 0.247 99 P C -0.697 176.232 177.300 -0.619 0.000 1.225 99 P CA 0.925 63.762 63.100 -0.439 0.000 0.768 99 P CB -0.108 31.206 31.700 -0.642 0.000 1.020 100 Y N 0.102 120.482 120.300 0.134 0.000 2.563 100 Y HA 0.470 5.020 4.550 -0.000 0.000 0.351 100 Y C 0.657 176.628 175.900 0.118 0.000 1.087 100 Y CA -0.681 57.529 58.100 0.184 0.000 1.272 100 Y CB 1.008 39.601 38.460 0.221 0.000 1.095 100 Y HN -0.219 nan 8.280 nan 0.000 0.620 101 R N -0.907 119.669 120.500 0.127 0.000 2.799 101 R HA 0.659 4.999 4.340 -0.000 0.000 0.270 101 R C 0.763 177.019 176.300 -0.073 0.000 1.010 101 R CA -0.676 55.434 56.100 0.017 0.000 0.916 101 R CB 2.003 32.310 30.300 0.012 0.000 1.228 101 R HN 0.526 nan 8.270 nan 0.000 0.469 102 G N 0.860 109.600 108.800 -0.101 0.000 2.382 102 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.259 102 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.259 102 G C 0.804 175.579 174.900 -0.209 0.000 1.009 102 G CA 0.622 45.650 45.100 -0.120 0.000 0.625 102 G HN 0.435 nan 8.290 nan 0.000 0.541 103 K N 1.086 121.257 120.400 -0.380 0.000 2.574 103 K HA 0.205 4.525 4.320 -0.000 0.000 0.193 103 K C 1.856 178.084 176.600 -0.620 0.000 1.035 103 K CA 0.992 56.904 56.287 -0.624 0.000 0.982 103 K CB -0.796 30.983 32.500 -1.201 0.000 0.795 103 K HN 1.603 nan 8.250 nan 0.000 0.491 104 G N 1.203 109.784 108.800 -0.366 0.000 2.176 104 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 104 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 104 G C 0.452 175.323 174.900 -0.048 0.000 1.024 104 G CA 0.311 45.312 45.100 -0.166 0.000 0.755 104 G HN 0.253 nan 8.290 nan 0.000 0.507 105 Y N -0.351 119.952 120.300 0.005 0.000 2.337 105 Y HA 0.269 4.819 4.550 -0.000 0.000 0.293 105 Y C 2.972 178.896 175.900 0.041 0.000 1.123 105 Y CA 1.055 59.157 58.100 0.004 0.000 1.201 105 Y CB -0.944 37.501 38.460 -0.026 0.000 1.011 105 Y HN 0.414 nan 8.280 nan 0.000 0.545 106 A N 0.395 123.328 122.820 0.189 0.000 1.883 106 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 106 A C 2.256 180.010 177.584 0.283 0.000 1.186 106 A CA 2.154 54.356 52.037 0.276 0.000 0.624 106 A CB -0.594 18.500 19.000 0.156 0.000 0.822 106 A HN 0.301 nan 8.150 nan 0.000 0.444 107 K N 0.063 120.556 120.400 0.154 0.000 2.032 107 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 107 K C 2.129 178.790 176.600 0.101 0.000 1.048 107 K CA 2.137 58.489 56.287 0.108 0.000 0.927 107 K CB -0.408 32.128 32.500 0.060 0.000 0.712 107 K HN 0.631 nan 8.250 nan 0.000 0.441 108 Q N -0.748 119.120 119.800 0.113 0.000 2.224 108 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 108 Q C 1.992 178.041 176.000 0.083 0.000 0.970 108 Q CA 1.151 57.008 55.803 0.089 0.000 0.865 108 Q CB -0.091 28.713 28.738 0.109 0.000 0.922 108 Q HN 0.441 nan 8.270 nan 0.000 0.445 109 A N 0.892 123.801 122.820 0.149 0.000 1.872 109 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 109 A C 2.035 179.649 177.584 0.050 0.000 1.187 109 A CA 0.807 52.943 52.037 0.164 0.000 0.614 109 A CB -0.559 18.692 19.000 0.417 0.000 0.826 109 A HN 0.266 nan 8.150 nan 0.000 0.442 110 L N -0.554 120.681 121.223 0.020 0.000 2.131 110 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 110 L C 3.034 179.880 176.870 -0.041 0.000 1.092 110 L CA 0.987 55.783 54.840 -0.075 0.000 0.759 110 L CB -0.477 41.585 42.059 0.004 0.000 0.903 110 L HN 0.450 nan 8.230 nan 0.000 0.435 111 A N -0.041 122.772 122.820 -0.013 0.000 1.898 111 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 111 A C 2.522 180.074 177.584 -0.054 0.000 1.181 111 A CA 1.571 53.591 52.037 -0.028 0.000 0.620 111 A CB -0.641 18.352 19.000 -0.011 0.000 0.819 111 A HN 0.381 nan 8.150 nan 0.000 0.442 112 A N -0.541 122.244 122.820 -0.057 0.000 1.969 112 A HA 0.016 4.335 4.320 -0.000 0.000 0.218 112 A C 2.163 179.659 177.584 -0.146 0.000 1.169 112 A CA 1.345 53.322 52.037 -0.101 0.000 0.635 112 A CB -0.501 18.438 19.000 -0.103 0.000 0.810 112 A HN 0.559 nan 8.150 nan 0.000 0.445 113 L N -0.728 120.423 121.223 -0.120 0.000 2.056 113 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 113 L C 1.837 178.648 176.870 -0.098 0.000 1.078 113 L CA 1.787 56.555 54.840 -0.119 0.000 0.749 113 L CB -0.397 41.609 42.059 -0.089 0.000 0.901 113 L HN 0.313 nan 8.230 nan 0.000 0.433 114 D N -0.519 119.830 120.400 -0.086 0.000 2.117 114 D HA -0.267 4.373 4.640 -0.000 0.000 0.197 114 D C 1.978 178.228 176.300 -0.083 0.000 0.987 114 D CA 1.299 55.248 54.000 -0.084 0.000 0.829 114 D CB -0.048 40.703 40.800 -0.082 0.000 0.961 114 D HN 0.480 nan 8.370 nan 0.000 0.460 115 Q N 0.292 120.038 119.800 -0.089 0.000 2.046 115 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 115 Q C 2.073 178.014 176.000 -0.099 0.000 0.975 115 Q CA 1.471 57.222 55.803 -0.086 0.000 0.836 115 Q CB -0.003 28.683 28.738 -0.087 0.000 0.896 115 Q HN 0.180 nan 8.270 nan 0.000 0.428 116 A N 0.813 123.546 122.820 -0.145 0.000 1.877 116 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 116 A C 2.300 179.830 177.584 -0.090 0.000 1.186 116 A CA 1.673 53.609 52.037 -0.169 0.000 0.620 116 A CB -1.034 17.751 19.000 -0.359 0.000 0.822 116 A HN 0.549 nan 8.150 nan 0.000 0.443 117 A N -0.189 122.589 122.820 -0.071 0.000 1.908 117 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 117 A C 2.187 179.749 177.584 -0.037 0.000 1.181 117 A CA 2.312 54.329 52.037 -0.034 0.000 0.627 117 A CB -0.455 18.524 19.000 -0.035 0.000 0.818 117 A HN 0.461 nan 8.150 nan 0.000 0.445 118 R N 0.765 121.237 120.500 -0.048 0.000 2.092 118 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 118 R C 1.109 177.391 176.300 -0.029 0.000 1.119 118 R CA 1.329 57.405 56.100 -0.040 0.000 0.970 118 R CB -0.877 29.394 30.300 -0.047 0.000 0.864 118 R HN 0.453 nan 8.270 nan 0.000 0.440 122 I N 2.135 122.696 120.570 -0.014 0.000 2.792 122 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 122 I C 1.482 177.581 176.117 -0.030 0.000 1.166 122 I CA 0.501 61.786 61.300 -0.025 0.000 1.375 122 I CB 0.671 38.653 38.000 -0.031 0.000 1.421 122 I HN 0.064 nan 8.210 nan 0.000 0.544 123 R N 4.897 125.383 120.500 -0.023 0.000 2.388 123 R HA 0.248 4.588 4.340 -0.000 0.000 0.247 123 R C 0.071 176.349 176.300 -0.037 0.000 0.931 123 R CA -0.016 56.068 56.100 -0.027 0.000 1.082 123 R CB 0.219 30.512 30.300 -0.012 0.000 1.135 123 R HN 0.492 nan 8.270 nan 0.000 0.525 124 K N 0.528 120.900 120.400 -0.047 0.000 2.592 124 K HA 0.213 4.533 4.320 -0.000 0.000 0.259 124 K C -1.826 174.736 176.600 -0.064 0.000 0.937 124 K CA -0.483 55.769 56.287 -0.058 0.000 0.874 124 K CB 1.125 33.608 32.500 -0.029 0.000 1.339 124 K HN -0.060 nan 8.250 nan 0.000 0.425 125 L N 2.205 123.387 121.223 -0.069 0.000 2.334 125 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 125 L C -0.237 176.676 176.870 0.072 0.000 1.014 125 L CA -0.727 54.106 54.840 -0.011 0.000 0.815 125 L CB 2.001 44.073 42.059 0.022 0.000 1.268 125 L HN 0.644 nan 8.230 nan 0.000 0.428 126 S N 2.729 118.415 115.700 -0.022 0.000 2.599 126 S HA 0.933 5.403 4.470 -0.000 0.000 0.287 126 S C -1.176 173.098 174.600 -0.542 0.000 1.105 126 S CA -0.527 57.619 58.200 -0.090 0.000 0.899 126 S CB 1.695 64.914 63.200 0.031 0.000 1.100 126 S HN 0.476 nan 8.310 nan 0.000 0.482 127 L N 1.059 121.904 121.223 -0.630 0.000 2.838 127 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 127 L C -1.273 175.297 176.870 -0.499 0.000 1.040 127 L CA -0.818 53.420 54.840 -1.004 0.000 0.906 127 L CB 1.654 43.121 42.059 -0.986 0.000 1.501 127 L HN 0.825 nan 8.230 nan 0.000 0.407 128 H N 0.799 119.609 119.070 -0.433 0.000 2.495 128 H HA 0.831 5.387 4.556 -0.000 0.000 0.348 128 H C -1.803 173.420 175.328 -0.175 0.000 1.113 128 H CA -0.631 55.316 56.048 -0.168 0.000 1.195 128 H CB 2.269 32.048 29.762 0.028 0.000 1.521 128 H HN 0.760 nan 8.280 nan 0.000 0.509 129 V N 6.964 126.378 119.914 -0.834 0.000 2.623 129 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 129 V C -1.058 174.662 176.094 -0.625 0.000 1.054 129 V CA -0.648 61.403 62.300 -0.415 0.000 0.882 129 V CB 1.066 32.847 31.823 -0.070 0.000 1.002 129 V HN 0.620 nan 8.190 nan 0.000 0.424 130 F N 4.610 124.343 119.950 -0.362 0.000 2.545 130 F HA 0.376 4.903 4.527 -0.000 0.000 0.348 130 F C 1.688 177.245 175.800 -0.405 0.000 1.163 130 F CA 1.030 58.798 58.000 -0.387 0.000 1.331 130 F CB 0.997 39.649 39.000 -0.580 0.000 1.138 130 F HN 0.719 nan 8.300 nan 0.000 0.602 131 A N 2.391 125.131 122.820 -0.133 0.000 1.883 131 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 131 A C 2.121 179.682 177.584 -0.038 0.000 1.186 131 A CA 1.915 53.913 52.037 -0.065 0.000 0.624 131 A CB -1.297 17.712 19.000 0.015 0.000 0.822 131 A HN 0.905 nan 8.150 nan 0.000 0.444 132 H N -0.692 118.435 119.070 0.095 0.000 2.521 132 H HA 0.009 4.565 4.556 -0.000 0.000 0.286 132 H C 0.185 175.549 175.328 0.059 0.000 1.034 132 H CA 1.023 57.104 56.048 0.056 0.000 1.278 132 H CB -0.802 28.975 29.762 0.024 0.000 1.386 132 H HN 0.559 nan 8.280 nan 0.000 0.567 133 N N 2.556 121.196 118.700 -0.099 0.000 3.103 133 N HA -0.040 4.700 4.740 -0.000 0.000 0.305 133 N C 0.740 176.263 175.510 0.022 0.000 1.232 133 N CA -0.390 52.671 53.050 0.019 0.000 1.190 133 N CB 0.425 38.935 38.487 0.038 0.000 1.461 133 N HN 0.286 nan 8.380 nan 0.000 0.538 134 Q N -0.049 119.772 119.800 0.034 0.000 2.167 134 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 134 Q C 1.723 177.716 176.000 -0.011 0.000 0.970 134 Q CA 1.290 57.102 55.803 0.015 0.000 0.855 134 Q CB -0.309 28.443 28.738 0.024 0.000 0.911 134 Q HN 0.520 nan 8.270 nan 0.000 0.438 135 T N 1.419 115.968 114.554 -0.009 0.000 2.595 135 T HA -0.158 4.192 4.350 -0.000 0.000 0.264 135 T C 1.899 176.530 174.700 -0.115 0.000 1.058 135 T CA 1.819 63.895 62.100 -0.040 0.000 1.166 135 T CB -0.443 68.414 68.868 -0.018 0.000 0.863 135 T HN 0.426 nan 8.240 nan 0.000 0.415 136 A N 1.766 124.507 122.820 -0.132 0.000 1.908 136 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 136 A C 2.402 179.668 177.584 -0.531 0.000 1.181 136 A CA 1.658 53.472 52.037 -0.371 0.000 0.627 136 A CB -0.593 18.338 19.000 -0.116 0.000 0.818 136 A HN 0.444 nan 8.150 nan 0.000 0.445 137 R N -0.369 120.051 120.500 -0.134 0.000 2.091 137 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 137 R C 2.040 178.319 176.300 -0.036 0.000 1.136 137 R CA 1.497 57.600 56.100 0.004 0.000 0.959 137 R CB -0.240 30.078 30.300 0.030 0.000 0.856 137 R HN 0.332 nan 8.270 nan 0.000 0.437 138 K N 0.653 121.012 120.400 -0.068 0.000 2.097 138 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 138 K C 2.043 178.607 176.600 -0.059 0.000 1.050 138 K CA 0.670 56.934 56.287 -0.039 0.000 0.938 138 K CB -0.416 32.063 32.500 -0.034 0.000 0.718 138 K HN 0.157 nan 8.250 nan 0.000 0.442 139 L N 0.553 121.675 121.223 -0.168 0.000 1.976 139 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 139 L C 2.340 179.181 176.870 -0.049 0.000 1.071 139 L CA 1.930 56.672 54.840 -0.163 0.000 0.746 139 L CB -1.080 40.804 42.059 -0.291 0.000 0.890 139 L HN 0.121 nan 8.230 nan 0.000 0.432 140 Y N 0.793 121.144 120.300 0.086 0.000 2.151 140 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 140 Y C 2.641 178.688 175.900 0.245 0.000 1.166 140 Y CA 1.278 59.481 58.100 0.170 0.000 1.163 140 Y CB -0.939 37.459 38.460 -0.104 0.000 0.974 140 Y HN 0.373 nan 8.280 nan 0.000 0.511 141 E N -0.025 120.328 120.200 0.256 0.000 2.077 141 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 141 E C 2.060 178.732 176.600 0.120 0.000 0.989 141 E CA 1.476 57.979 56.400 0.172 0.000 0.800 141 E CB -0.323 29.436 29.700 0.098 0.000 0.746 141 E HN 0.630 nan 8.360 nan 0.000 0.452 142 Q N -0.003 119.852 119.800 0.093 0.000 2.224 142 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 142 Q C 1.964 178.001 176.000 0.060 0.000 0.970 142 Q CA 1.647 57.484 55.803 0.057 0.000 0.865 142 Q CB -0.097 28.663 28.738 0.036 0.000 0.922 142 Q HN 0.335 nan 8.270 nan 0.000 0.445 143 T N -3.618 111.004 114.554 0.113 0.000 3.169 143 T HA 0.341 4.690 4.350 -0.000 0.000 0.250 143 T C 1.233 175.914 174.700 -0.032 0.000 1.111 143 T CA 0.339 62.482 62.100 0.073 0.000 1.010 143 T CB 0.620 69.586 68.868 0.163 0.000 0.984 143 T HN 0.428 nan 8.240 nan 0.000 0.537 144 G N 0.574 109.369 108.800 -0.008 0.000 2.176 144 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 144 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 144 G C -0.136 174.687 174.900 -0.129 0.000 0.986 144 G CA -0.594 44.450 45.100 -0.093 0.000 0.643 144 G HN 0.488 nan 8.290 nan 0.000 0.522 145 F N 0.849 120.808 119.950 0.014 0.000 2.459 145 F HA 0.629 5.156 4.527 -0.000 0.000 0.346 145 F C 0.774 176.574 175.800 -0.001 0.000 1.128 145 F CA 0.431 58.429 58.000 -0.005 0.000 1.268 145 F CB 1.238 40.246 39.000 0.014 0.000 1.161 145 F HN 0.191 nan 8.300 nan 0.000 0.583 146 Q N 1.550 121.472 119.800 0.203 0.000 2.372 146 Q HA 0.312 4.652 4.340 -0.000 0.000 0.273 146 Q C -1.312 174.740 176.000 0.086 0.000 1.078 146 Q CA -0.724 55.142 55.803 0.106 0.000 0.806 146 Q CB 1.657 30.424 28.738 0.049 0.000 1.332 146 Q HN 0.577 nan 8.270 nan 0.000 0.435 147 E N 0.577 120.807 120.200 0.051 0.000 2.354 147 E HA 0.189 4.539 4.350 -0.000 0.000 0.269 147 E C 0.055 176.666 176.600 0.017 0.000 1.036 147 E CA 0.649 57.062 56.400 0.021 0.000 0.876 147 E CB 1.078 30.783 29.700 0.009 0.000 1.009 147 E HN 0.838 nan 8.360 nan 0.000 0.416 148 T N -1.714 112.845 114.554 0.009 0.000 3.010 148 T HA 0.109 4.459 4.350 -0.000 0.000 0.252 148 T C 0.134 174.838 174.700 0.007 0.000 0.963 148 T CA -0.242 61.865 62.100 0.013 0.000 0.952 148 T CB 0.501 69.382 68.868 0.021 0.000 1.182 148 T HN 0.289 nan 8.240 nan 0.000 0.495 149 D N 0.607 121.006 120.400 -0.001 0.000 2.645 149 D HA 0.649 5.289 4.640 -0.000 0.000 0.228 149 D C -1.440 174.849 176.300 -0.019 0.000 1.148 149 D CA -0.369 53.628 54.000 -0.004 0.000 0.860 149 D CB 3.327 44.130 40.800 0.005 0.000 1.548 149 D HN 0.091 nan 8.370 nan 0.000 0.460 150 V N 1.066 120.970 119.914 -0.017 0.000 2.888 150 V HA 0.393 4.513 4.120 -0.000 0.000 0.309 150 V C 0.005 176.087 176.094 -0.019 0.000 1.114 150 V CA -0.716 61.568 62.300 -0.027 0.000 0.940 150 V CB 2.230 34.041 31.823 -0.020 0.000 1.021 150 V HN 0.362 nan 8.190 nan 0.000 0.426 154 K N 0.786 121.200 120.400 0.023 0.000 2.581 154 K HA 0.441 4.761 4.320 -0.000 0.000 0.249 154 K C -1.544 175.068 176.600 0.021 0.000 0.966 154 K CA -0.545 55.754 56.287 0.020 0.000 0.811 154 K CB 1.837 34.348 32.500 0.017 0.000 1.223 154 K HN 0.745 nan 8.250 nan 0.000 0.438 155 K N 5.576 125.988 120.400 0.020 0.000 2.227 155 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 155 K C 0.484 177.094 176.600 0.016 0.000 1.041 155 K CA -0.374 55.924 56.287 0.020 0.000 0.905 155 K CB 0.777 33.288 32.500 0.020 0.000 1.068 155 K HN 0.664 nan 8.250 nan 0.000 0.470 156 L N 3.763 124.995 121.223 0.015 0.000 2.249 156 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 156 L C 0.782 177.659 176.870 0.012 0.000 1.090 156 L CA 0.579 55.427 54.840 0.013 0.000 0.802 156 L CB -0.107 41.959 42.059 0.013 0.000 0.947 156 L HN 0.662 nan 8.230 nan 0.000 0.453 157 L N -2.990 118.241 121.223 0.012 0.000 3.620 157 L HA 0.435 4.775 4.340 -0.000 0.000 0.217 157 L C -0.252 176.625 176.870 0.011 0.000 1.331 157 L CA -0.158 54.688 54.840 0.011 0.000 1.878 157 L CB 0.309 42.373 42.059 0.010 0.000 2.003 157 L HN -0.207 nan 8.230 nan 0.000 0.786 158 E N 0.000 120.207 120.200 0.012 0.000 2.725 158 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 158 E CA 0.000 56.407 56.400 0.012 0.000 0.976 158 E CB 0.000 29.706 29.700 0.010 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440