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 2k9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVPHTLSTLK TADNRPASVY LKKDKPTLIK FWASWCPLCL SELGQTEKWA DATA SEQUENCE QDAKFSSANL ITVASPGFLH EKKDGDFQKW YAGLNYPKLP VVTDNGGTIA DATA SEQUENCE QSLNISVYPS WALIGKDGDV QRIVKGSINE AQALALIRDP NADL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 V N -1.310 118.602 119.914 -0.003 0.000 2.454 2 V HA 0.499 nan 4.120 nan 0.000 0.255 2 V C -1.198 174.846 176.094 -0.083 0.000 1.009 2 V CA -2.074 60.192 62.300 -0.057 0.000 1.149 2 V CB -1.489 30.265 31.823 -0.115 0.000 1.418 2 V HN 0.426 8.612 8.190 -0.008 0.000 0.567 3 P HA -0.162 nan 4.420 nan 0.000 0.217 3 P C 0.266 177.573 177.300 0.011 0.000 1.151 3 P CA 2.579 65.687 63.100 0.013 0.000 0.828 3 P CB 0.202 31.932 31.700 0.049 0.000 0.788 4 H N -2.399 116.677 119.070 0.010 0.000 2.353 4 H HA -0.199 nan 4.556 nan 0.000 0.300 4 H C 1.484 176.816 175.328 0.008 0.000 1.090 4 H CA 3.810 59.863 56.048 0.008 0.000 1.327 4 H CB -1.403 28.363 29.762 0.006 0.000 1.383 4 H HN 0.122 8.511 8.280 0.182 0.000 0.508 5 T N 1.594 115.717 114.554 -0.718 0.000 2.746 5 T HA -0.290 nan 4.350 nan 0.000 0.267 5 T C 2.506 177.100 174.700 -0.177 0.000 1.039 5 T CA 3.422 65.247 62.100 -0.458 0.000 1.142 5 T CB -0.687 67.896 68.868 -0.475 0.000 0.866 5 T HN -0.081 7.544 8.240 -1.025 0.000 0.444 6 L N 1.291 122.435 121.223 -0.132 0.000 2.131 6 L HA -0.235 nan 4.340 nan 0.000 0.210 6 L C 1.563 178.421 176.870 -0.020 0.000 1.092 6 L CA 2.724 57.532 54.840 -0.053 0.000 0.759 6 L CB -0.091 41.952 42.059 -0.028 0.000 0.903 6 L HN -0.199 7.931 8.230 -0.166 0.000 0.435 7 S N -2.420 113.272 115.700 -0.012 0.000 2.562 7 S HA -0.047 nan 4.470 nan 0.000 0.221 7 S C 0.669 175.280 174.600 0.019 0.000 0.975 7 S CA 2.341 60.551 58.200 0.017 0.000 0.918 7 S CB -0.071 63.150 63.200 0.036 0.000 0.772 7 S HN -0.328 7.835 8.310 -0.029 0.129 0.531 8 T N 1.491 116.046 114.554 0.003 0.000 3.081 8 T HA 0.033 nan 4.350 nan 0.000 0.250 8 T C -0.434 174.268 174.700 0.003 0.000 1.100 8 T CA -0.238 61.869 62.100 0.012 0.000 1.038 8 T CB 0.134 69.009 68.868 0.013 0.000 0.962 8 T HN -0.479 7.540 8.240 -0.025 0.206 0.516 9 L N 3.676 124.896 121.223 -0.005 0.000 2.530 9 L HA -0.097 nan 4.340 nan 0.000 0.273 9 L C -0.977 175.895 176.870 0.004 0.000 1.141 9 L CA 0.056 54.891 54.840 -0.008 0.000 0.905 9 L CB -0.892 41.160 42.059 -0.012 0.000 1.202 9 L HN -0.784 7.275 8.230 -0.009 0.165 0.473 10 K N 3.599 124.003 120.400 0.006 0.000 2.130 10 K HA 0.500 nan 4.320 nan 0.000 0.268 10 K C -0.041 176.567 176.600 0.013 0.000 0.983 10 K CA -0.803 55.494 56.287 0.017 0.000 0.893 10 K CB 1.690 34.204 32.500 0.023 0.000 1.066 10 K HN 0.098 8.349 8.250 0.002 0.000 0.450 11 T N -1.169 113.394 114.554 0.015 0.000 2.788 11 T HA 0.473 nan 4.350 nan 0.000 0.280 11 T C 1.386 176.095 174.700 0.015 0.000 0.984 11 T CA -1.605 60.495 62.100 0.000 0.000 0.972 11 T CB 0.687 69.550 68.868 -0.007 0.000 1.039 11 T HN 0.710 8.851 8.240 0.024 0.113 0.530 12 A N 0.177 122.988 122.820 -0.015 0.000 2.172 12 A HA -0.169 nan 4.320 nan 0.000 0.216 12 A C 0.227 177.856 177.584 0.076 0.000 1.154 12 A CA 2.637 54.681 52.037 0.011 0.000 0.701 12 A CB -0.461 18.476 19.000 -0.105 0.000 0.789 12 A HN 0.922 8.924 8.150 -0.070 0.107 0.465 13 D N -2.727 117.712 120.400 0.065 0.000 2.339 13 D HA -0.084 nan 4.640 nan 0.000 0.217 13 D C 0.368 176.706 176.300 0.063 0.000 1.050 13 D CA -0.534 53.520 54.000 0.089 0.000 0.856 13 D CB 0.586 41.442 40.800 0.092 0.000 0.922 13 D HN -0.247 8.066 8.370 0.028 0.074 0.518 14 N N -2.909 115.821 118.700 0.051 0.000 2.948 14 N HA -0.460 nan 4.740 nan 0.000 0.239 14 N C -0.954 174.580 175.510 0.040 0.000 0.954 14 N CA 1.476 54.551 53.050 0.043 0.000 0.941 14 N CB -0.531 37.981 38.487 0.041 0.000 1.101 14 N HN -0.092 8.106 8.380 0.048 0.210 0.579 15 R N -1.481 119.046 120.500 0.044 0.000 2.404 15 R HA 0.455 nan 4.340 nan 0.000 0.291 15 R C -2.327 173.999 176.300 0.045 0.000 1.025 15 R CA -2.737 53.391 56.100 0.046 0.000 0.991 15 R CB 1.073 31.408 30.300 0.058 0.000 1.053 15 R HN -0.618 7.616 8.270 0.046 0.064 0.479 16 P HA 0.147 nan 4.420 nan 0.000 0.271 16 P C -0.566 176.768 177.300 0.056 0.000 1.218 16 P CA -0.190 62.935 63.100 0.041 0.000 0.780 16 P CB 0.618 32.340 31.700 0.037 0.000 0.901 17 A N 2.473 125.324 122.820 0.051 0.000 2.225 17 A HA -0.224 nan 4.320 nan 0.000 0.215 17 A C 1.902 179.541 177.584 0.092 0.000 1.164 17 A CA 2.313 54.393 52.037 0.071 0.000 0.710 17 A CB -0.651 18.375 19.000 0.044 0.000 0.780 17 A HN 0.319 8.491 8.150 0.036 0.000 0.473 18 S N -0.859 114.879 115.700 0.064 0.000 2.440 18 S HA -0.312 nan 4.470 nan 0.000 0.238 18 S C 2.181 176.805 174.600 0.040 0.000 1.010 18 S CA 2.748 60.978 58.200 0.049 0.000 0.972 18 S CB -0.353 62.867 63.200 0.033 0.000 0.774 18 S HN 0.155 8.415 8.310 0.053 0.082 0.501 19 V N -3.796 116.154 119.914 0.059 0.000 2.720 19 V HA -0.200 nan 4.120 nan 0.000 0.256 19 V C 0.369 176.379 176.094 -0.138 0.000 1.082 19 V CA 1.976 64.273 62.300 -0.006 0.000 1.101 19 V CB -0.712 31.153 31.823 0.070 0.000 0.693 19 V HN -0.544 7.654 8.190 0.085 0.043 0.479 20 Y N -2.810 117.499 120.300 0.015 0.000 2.738 20 Y HA 0.147 nan 4.550 nan 0.000 0.249 20 Y C -1.128 174.785 175.900 0.022 0.000 1.153 20 Y CA -0.691 57.420 58.100 0.019 0.000 1.165 20 Y CB 1.602 40.073 38.460 0.018 0.000 1.235 20 Y HN -0.567 7.674 8.280 0.211 0.165 0.559 21 L N -0.803 120.483 121.223 0.105 0.000 2.725 21 L HA 0.171 nan 4.340 nan 0.000 0.270 21 L C -0.799 176.095 176.870 0.040 0.000 1.422 21 L CA 0.126 55.011 54.840 0.076 0.000 0.770 21 L CB 0.484 42.586 42.059 0.071 0.000 1.081 21 L HN -0.547 7.538 8.230 0.068 0.186 0.527 22 K N 0.195 120.608 120.400 0.022 0.000 2.499 22 K HA 0.112 nan 4.320 nan 0.000 0.284 22 K C -0.915 175.685 176.600 0.001 0.000 1.039 22 K CA -0.657 55.634 56.287 0.007 0.000 0.873 22 K CB 2.311 34.806 32.500 -0.008 0.000 1.545 22 K HN -0.739 7.525 8.250 0.023 0.000 0.402 23 K N -0.983 119.415 120.400 -0.003 0.000 3.407 23 K HA -0.243 nan 4.320 nan 0.000 0.312 23 K C -1.594 175.009 176.600 0.005 0.000 1.302 23 K CA 1.195 57.480 56.287 -0.004 0.000 0.931 23 K CB -0.852 31.640 32.500 -0.014 0.000 1.257 23 K HN 0.424 8.673 8.250 -0.002 0.000 0.454 24 D N -4.114 116.294 120.400 0.012 0.000 2.772 24 D HA -0.342 nan 4.640 nan 0.000 0.233 24 D C -1.674 174.638 176.300 0.020 0.000 1.143 24 D CA 1.225 55.235 54.000 0.016 0.000 0.700 24 D CB -0.558 40.249 40.800 0.012 0.000 1.076 24 D HN 0.058 8.377 8.370 0.013 0.058 0.430 25 K N -1.611 118.805 120.400 0.027 0.000 2.156 25 K HA 0.408 nan 4.320 nan 0.000 0.254 25 K C -2.047 174.584 176.600 0.052 0.000 0.950 25 K CA -2.904 53.404 56.287 0.036 0.000 0.849 25 K CB 1.313 33.835 32.500 0.037 0.000 1.100 25 K HN -0.758 7.496 8.250 0.027 0.011 0.434 26 P HA 0.075 nan 4.420 nan 0.000 0.268 26 P C -1.020 176.336 177.300 0.093 0.000 1.205 26 P CA -0.192 62.947 63.100 0.066 0.000 0.771 26 P CB 0.373 32.107 31.700 0.058 0.000 0.858 27 T N 2.626 117.239 114.554 0.099 0.000 2.856 27 T HA 0.592 nan 4.350 nan 0.000 0.283 27 T C -1.941 172.837 174.700 0.129 0.000 1.008 27 T CA -0.378 61.792 62.100 0.118 0.000 0.997 27 T CB 2.560 71.491 68.868 0.105 0.000 0.992 27 T HN 0.540 8.721 8.240 0.087 0.112 0.454 28 L N 5.188 126.498 121.223 0.145 0.000 2.345 28 L HA 0.710 nan 4.340 nan 0.000 0.274 28 L C -2.299 174.654 176.870 0.138 0.000 0.999 28 L CA -1.186 53.766 54.840 0.186 0.000 0.849 28 L CB 2.556 44.774 42.059 0.266 0.000 1.220 28 L HN 1.073 9.262 8.230 0.136 0.122 0.422 29 I N 7.412 128.060 120.570 0.130 0.000 2.312 29 I HA 0.294 nan 4.170 nan 0.000 0.291 29 I C -1.918 174.226 176.117 0.044 0.000 1.031 29 I CA -0.340 61.006 61.300 0.077 0.000 1.293 29 I CB 0.663 38.742 38.000 0.132 0.000 1.403 29 I HN 1.086 9.290 8.210 0.158 0.100 0.484 30 K N 8.046 128.372 120.400 -0.124 0.000 2.339 30 K HA 0.492 nan 4.320 nan 0.000 0.264 30 K C -1.297 175.168 176.600 -0.225 0.000 0.986 30 K CA -1.824 54.243 56.287 -0.366 0.000 0.866 30 K CB 2.704 34.757 32.500 -0.745 0.000 1.103 30 K HN 0.717 8.883 8.250 -0.139 0.000 0.441 31 F N 7.341 127.094 119.950 -0.329 0.000 2.375 31 F HA 0.464 nan 4.527 nan 0.000 0.333 31 F C -0.735 174.762 175.800 -0.505 0.000 1.104 31 F CA -0.023 57.749 58.000 -0.379 0.000 1.149 31 F CB 2.399 41.201 39.000 -0.329 0.000 1.190 31 F HN 0.324 8.639 8.300 0.024 0.000 0.533 32 W N -0.119 120.656 121.300 -0.875 0.000 3.042 32 W HA 0.411 nan 4.660 nan 0.000 0.342 32 W C -3.123 172.920 176.519 -0.794 0.000 1.240 32 W CA -2.097 54.806 57.345 -0.737 0.000 1.166 32 W CB 2.415 31.616 29.460 -0.431 0.000 1.469 32 W HN -0.326 7.275 8.180 -0.965 0.000 0.579 33 A N -0.782 121.842 122.820 -0.327 0.000 2.337 33 A HA 0.390 nan 4.320 nan 0.000 0.329 33 A C -0.217 177.076 177.584 -0.485 0.000 1.146 33 A CA -1.623 50.142 52.037 -0.453 0.000 0.800 33 A CB 2.438 21.425 19.000 -0.022 0.000 1.220 33 A HN -0.408 7.767 8.150 0.042 0.000 0.472 34 S N 4.282 119.367 115.700 -1.024 0.000 2.335 34 S HA -0.128 nan 4.470 nan 0.000 0.216 34 S C 1.221 175.505 174.600 -0.527 0.000 1.032 34 S CA 3.559 61.211 58.200 -0.913 0.000 1.000 34 S CB 0.437 62.730 63.200 -1.510 0.000 0.928 34 S HN 0.878 8.798 8.310 -1.375 -0.435 0.434 35 W N -0.971 120.203 121.300 -0.210 0.000 1.603 35 W HA 0.151 nan 4.660 nan 0.000 0.392 35 W C -1.193 175.352 176.519 0.043 0.000 0.661 35 W CA -2.133 55.197 57.345 -0.025 0.000 2.021 35 W CB -1.314 28.141 29.460 -0.007 0.000 1.759 35 W HN -0.246 6.763 8.180 -1.952 0.000 0.334 36 C N 3.775 123.248 119.300 0.289 0.000 2.547 36 C HA 0.480 nan 4.460 nan 0.000 0.313 36 C C -1.124 173.980 174.990 0.190 0.000 1.191 36 C CA -3.323 55.846 59.018 0.252 0.000 1.474 36 C CB 2.546 30.417 27.740 0.219 0.000 2.081 36 C HN -0.337 7.952 8.230 0.200 0.061 0.476 37 P HA -0.121 nan 4.420 nan 0.000 0.215 37 P C 0.936 178.296 177.300 0.101 0.000 1.157 37 P CA 2.350 65.523 63.100 0.121 0.000 0.863 37 P CB 0.548 32.308 31.700 0.100 0.000 0.787 38 L N -2.744 118.538 121.223 0.099 0.000 2.046 38 L HA -0.267 nan 4.340 nan 0.000 0.208 38 L C 2.220 179.135 176.870 0.075 0.000 1.077 38 L CA 2.684 57.572 54.840 0.080 0.000 0.747 38 L CB -0.572 41.539 42.059 0.087 0.000 0.896 38 L HN -0.269 8.027 8.230 0.109 0.000 0.432 39 C N -2.603 116.762 119.300 0.108 0.000 2.435 39 C HA -0.345 nan 4.460 nan 0.000 0.279 39 C C 1.831 176.864 174.990 0.072 0.000 1.321 39 C CA 4.819 63.901 59.018 0.107 0.000 1.752 39 C CB -0.518 27.338 27.740 0.194 0.000 1.959 39 C HN -0.602 7.707 8.230 0.132 0.000 0.500 40 L N 0.455 121.738 121.223 0.099 0.000 2.017 40 L HA -0.367 nan 4.340 nan 0.000 0.208 40 L C 1.098 177.993 176.870 0.043 0.000 1.073 40 L CA 3.280 58.173 54.840 0.088 0.000 0.745 40 L CB -0.274 41.856 42.059 0.118 0.000 0.894 40 L HN -0.328 7.857 8.230 0.119 0.116 0.432 41 S N -1.863 113.856 115.700 0.033 0.000 2.383 41 S HA -0.320 nan 4.470 nan 0.000 0.227 41 S C 2.362 176.936 174.600 -0.043 0.000 1.026 41 S CA 3.415 61.619 58.200 0.008 0.000 0.981 41 S CB -0.330 62.876 63.200 0.009 0.000 0.818 41 S HN -0.609 7.729 8.310 0.047 0.000 0.472 42 E N 2.421 122.583 120.200 -0.064 0.000 2.268 42 E HA -0.202 nan 4.350 nan 0.000 0.195 42 E C 2.026 178.505 176.600 -0.201 0.000 0.995 42 E CA 2.141 58.456 56.400 -0.141 0.000 0.836 42 E CB -0.147 29.490 29.700 -0.105 0.000 0.763 42 E HN -0.655 7.689 8.360 -0.027 0.000 0.491 43 L N -1.648 119.475 121.223 -0.167 0.000 2.042 43 L HA -0.327 nan 4.340 nan 0.000 0.210 43 L C 2.010 178.784 176.870 -0.159 0.000 1.076 43 L CA 2.777 57.487 54.840 -0.218 0.000 0.749 43 L CB -0.560 41.411 42.059 -0.146 0.000 0.893 43 L HN -0.142 7.888 8.230 -0.103 0.139 0.432 44 G N -4.038 104.733 108.800 -0.048 0.000 2.422 44 G HA2 -0.375 nan 3.960 nan 0.000 0.218 44 G HA3 -0.375 nan 3.960 nan 0.000 0.218 44 G C 0.770 175.497 174.900 -0.289 0.000 1.140 44 G CA 1.451 46.453 45.100 -0.163 0.000 0.775 44 G HN -0.545 7.747 8.290 0.004 0.000 0.545 45 Q N 1.413 121.044 119.800 -0.281 0.000 2.079 45 Q HA -0.285 nan 4.340 nan 0.000 0.200 45 Q C 2.092 177.818 176.000 -0.458 0.000 0.974 45 Q CA 3.318 58.869 55.803 -0.421 0.000 0.840 45 Q CB -0.086 28.325 28.738 -0.546 0.000 0.898 45 Q HN -0.430 7.582 8.270 -0.232 0.119 0.430 46 T N 2.971 117.299 114.554 -0.377 0.000 2.684 46 T HA -0.440 nan 4.350 nan 0.000 0.267 46 T C 1.756 176.317 174.700 -0.232 0.000 1.036 46 T CA 5.146 67.070 62.100 -0.293 0.000 1.148 46 T CB -0.941 67.728 68.868 -0.333 0.000 0.863 46 T HN 0.376 8.403 8.240 -0.355 0.000 0.436 47 E N 1.017 121.035 120.200 -0.303 0.000 2.072 47 E HA -0.347 nan 4.350 nan 0.000 0.191 47 E C 1.831 178.324 176.600 -0.178 0.000 0.985 47 E CA 2.987 59.219 56.400 -0.281 0.000 0.801 47 E CB -0.098 29.307 29.700 -0.492 0.000 0.750 47 E HN -0.670 7.467 8.360 -0.372 0.000 0.452 48 K N -0.537 119.760 120.400 -0.172 0.000 2.057 48 K HA -0.293 nan 4.320 nan 0.000 0.207 48 K C 2.189 178.848 176.600 0.099 0.000 1.049 48 K CA 2.812 59.077 56.287 -0.037 0.000 0.931 48 K CB -0.177 32.313 32.500 -0.017 0.000 0.714 48 K HN -0.618 7.480 8.250 -0.254 0.000 0.440 49 W N -3.349 117.792 121.300 -0.265 0.000 2.418 49 W HA -0.130 nan 4.660 nan 0.000 0.292 49 W C 2.506 178.799 176.519 -0.376 0.000 1.213 49 W CA 1.423 58.495 57.345 -0.456 0.000 1.283 49 W CB -0.244 28.798 29.460 -0.696 0.000 1.119 49 W HN 0.095 8.203 8.180 0.058 0.106 0.542 50 A N -1.377 121.438 122.820 -0.007 0.000 2.070 50 A HA -0.148 nan 4.320 nan 0.000 0.220 50 A C 1.366 178.989 177.584 0.065 0.000 1.159 50 A CA 2.390 54.445 52.037 0.029 0.000 0.656 50 A CB -0.881 18.107 19.000 -0.020 0.000 0.800 50 A HN -0.147 7.994 8.150 -0.015 0.000 0.453 51 Q N -3.674 116.150 119.800 0.040 0.000 2.425 51 Q HA 0.050 nan 4.340 nan 0.000 0.204 51 Q C -0.343 175.701 176.000 0.073 0.000 0.933 51 Q CA -0.266 55.566 55.803 0.050 0.000 0.939 51 Q CB 0.339 29.088 28.738 0.019 0.000 1.044 51 Q HN -0.638 7.493 8.270 0.018 0.150 0.513 52 D N 1.302 121.762 120.400 0.101 0.000 2.424 52 D HA -0.040 nan 4.640 nan 0.000 0.244 52 D C 0.808 177.193 176.300 0.142 0.000 1.134 52 D CA 0.767 54.846 54.000 0.133 0.000 0.881 52 D CB 2.028 42.960 40.800 0.220 0.000 1.191 52 D HN -0.555 7.673 8.370 0.088 0.195 0.445 53 A N 7.149 130.017 122.820 0.081 0.000 1.978 53 A HA -0.180 nan 4.320 nan 0.000 0.220 53 A C 1.358 178.960 177.584 0.031 0.000 1.170 53 A CA 2.730 54.796 52.037 0.050 0.000 0.636 53 A CB -0.150 18.863 19.000 0.022 0.000 0.810 53 A HN 0.540 8.728 8.150 0.063 0.000 0.448 54 K N -3.226 117.178 120.400 0.008 0.000 2.103 54 K HA -0.113 nan 4.320 nan 0.000 0.204 54 K C 1.727 178.232 176.600 -0.158 0.000 1.052 54 K CA 2.334 58.553 56.287 -0.112 0.000 0.945 54 K CB 0.206 32.573 32.500 -0.221 0.000 0.722 54 K HN 0.108 8.750 8.250 0.039 -0.369 0.443 55 F N -1.483 118.436 119.950 -0.051 0.000 2.661 55 F HA -0.043 nan 4.527 nan 0.000 0.298 55 F C 1.625 177.443 175.800 0.029 0.000 1.137 55 F CA 2.161 60.152 58.000 -0.014 0.000 1.454 55 F CB -0.399 38.600 39.000 -0.001 0.000 1.103 55 F HN -0.669 7.837 8.300 0.270 -0.044 0.577 56 S N -0.433 115.366 115.700 0.166 0.000 2.660 56 S HA -0.125 nan 4.470 nan 0.000 0.223 56 S C 0.326 174.978 174.600 0.087 0.000 0.963 56 S CA 1.543 59.820 58.200 0.129 0.000 0.932 56 S CB -1.247 62.010 63.200 0.095 0.000 0.775 56 S HN -0.377 7.836 8.310 0.135 0.178 0.531 57 S N 0.573 116.306 115.700 0.056 0.000 2.501 57 S HA -0.024 nan 4.470 nan 0.000 0.220 57 S C -0.763 173.869 174.600 0.053 0.000 0.997 57 S CA 1.354 59.570 58.200 0.027 0.000 0.919 57 S CB 0.589 63.775 63.200 -0.023 0.000 0.778 57 S HN -0.657 7.571 8.310 0.046 0.109 0.523 58 A N 0.445 123.323 122.820 0.096 0.000 2.401 58 A HA 0.253 nan 4.320 nan 0.000 0.310 58 A C -1.526 176.165 177.584 0.178 0.000 1.075 58 A CA -1.160 50.951 52.037 0.123 0.000 0.746 58 A CB 2.242 21.316 19.000 0.124 0.000 1.277 58 A HN -0.722 7.451 8.150 0.118 0.048 0.425 59 N N 1.827 120.640 118.700 0.190 0.000 2.605 59 N HA 0.077 nan 4.740 nan 0.000 0.258 59 N C -1.072 174.537 175.510 0.165 0.000 1.156 59 N CA -0.746 52.467 53.050 0.271 0.000 1.008 59 N CB -0.722 37.960 38.487 0.325 0.000 1.354 59 N HN 0.484 8.854 8.380 0.157 0.104 0.509 60 L N 5.179 126.476 121.223 0.125 0.000 2.313 60 L HA 0.437 nan 4.340 nan 0.000 0.282 60 L C -0.956 175.841 176.870 -0.123 0.000 1.092 60 L CA 0.144 55.024 54.840 0.067 0.000 0.831 60 L CB 0.829 42.973 42.059 0.141 0.000 1.159 60 L HN -0.402 7.928 8.230 0.167 0.000 0.442 61 I N 0.460 120.955 120.570 -0.126 0.000 2.934 61 I HA 0.808 nan 4.170 nan 0.000 0.306 61 I C -1.843 174.155 176.117 -0.198 0.000 1.110 61 I CA -2.314 58.850 61.300 -0.227 0.000 1.019 61 I CB 4.879 42.748 38.000 -0.219 0.000 1.227 61 I HN 0.928 9.007 8.210 -0.042 0.106 0.434 62 T N 0.775 115.193 114.554 -0.227 0.000 2.772 62 T HA 0.506 nan 4.350 nan 0.000 0.288 62 T C -0.874 173.744 174.700 -0.136 0.000 0.994 62 T CA -1.847 60.137 62.100 -0.193 0.000 0.951 62 T CB -0.189 68.491 68.868 -0.314 0.000 0.933 62 T HN 0.436 8.426 8.240 -0.246 0.103 0.447 63 V N 5.522 125.219 119.914 -0.361 0.000 2.628 63 V HA 0.964 nan 4.120 nan 0.000 0.306 63 V C -2.048 173.288 176.094 -1.262 0.000 1.045 63 V CA -1.965 59.928 62.300 -0.678 0.000 0.905 63 V CB 2.374 33.765 31.823 -0.719 0.000 0.997 63 V HN 0.343 8.181 8.190 -0.409 0.106 0.436 64 A N 4.565 126.798 122.820 -0.979 0.000 2.515 64 A HA 0.667 nan 4.320 nan 0.000 0.298 64 A C -1.910 175.264 177.584 -0.683 0.000 1.059 64 A CA -1.425 49.964 52.037 -1.079 0.000 0.698 64 A CB 3.482 21.584 19.000 -1.498 0.000 1.289 64 A HN 0.835 8.609 8.150 -0.627 0.000 0.404 65 S N 1.604 117.094 115.700 -0.350 0.000 2.434 65 S HA 0.508 nan 4.470 nan 0.000 0.318 65 S C -2.200 172.265 174.600 -0.226 0.000 1.062 65 S CA -2.888 55.231 58.200 -0.135 0.000 1.116 65 S CB -0.451 62.869 63.200 0.200 0.000 0.977 65 S HN 0.631 8.805 8.310 -0.226 0.000 0.480 66 P HA -0.098 nan 4.420 nan 0.000 0.265 66 P C -0.172 177.094 177.300 -0.058 0.000 1.222 66 P CA 0.354 63.318 63.100 -0.227 0.000 0.767 66 P CB -0.502 31.133 31.700 -0.107 0.000 0.801 67 G N 3.096 111.880 108.800 -0.027 0.000 2.213 67 G HA2 -0.363 nan 3.960 nan 0.000 0.236 67 G HA3 -0.363 nan 3.960 nan 0.000 0.236 67 G C -1.009 173.964 174.900 0.122 0.000 0.991 67 G CA 0.067 45.187 45.100 0.033 0.000 0.629 67 G HN -0.100 8.082 8.290 -0.075 0.064 0.517 68 F N 3.296 123.209 119.950 -0.062 0.000 2.399 68 F HA 0.325 nan 4.527 nan 0.000 0.334 68 F C -0.055 175.749 175.800 0.007 0.000 1.097 68 F CA -1.754 56.231 58.000 -0.025 0.000 1.076 68 F CB 1.285 40.271 39.000 -0.023 0.000 1.162 68 F HN -0.396 7.808 8.300 0.152 0.187 0.495 69 L N 6.878 127.781 121.223 -0.532 0.000 3.865 69 L HA -0.422 nan 4.340 nan 0.000 0.408 69 L C -0.631 176.249 176.870 0.018 0.000 1.209 69 L CA 1.252 55.875 54.840 -0.362 0.000 0.940 69 L CB -2.256 39.578 42.059 -0.374 0.000 1.971 69 L HN 0.729 8.448 8.230 -0.852 0.000 0.899 70 H N -4.061 114.979 119.070 -0.051 0.000 3.080 70 H HA -0.387 nan 4.556 nan 0.000 0.254 70 H C -0.976 174.491 175.328 0.231 0.000 1.179 70 H CA 1.341 57.421 56.048 0.053 0.000 1.144 70 H CB -0.274 29.491 29.762 0.004 0.000 1.261 70 H HN 0.357 8.616 8.280 0.014 0.028 0.333 71 E N -1.516 118.810 120.200 0.210 0.000 2.620 71 E HA 0.062 nan 4.350 nan 0.000 0.255 71 E C -0.311 176.357 176.600 0.114 0.000 1.346 71 E CA -0.286 56.210 56.400 0.159 0.000 1.013 71 E CB 1.384 30.941 29.700 -0.237 0.000 1.131 71 E HN -0.379 7.871 8.360 0.096 0.168 0.608 72 K N 0.002 120.392 120.400 -0.016 0.000 2.416 72 K HA -0.087 nan 4.320 nan 0.000 0.283 72 K C 0.292 176.915 176.600 0.039 0.000 1.037 72 K CA -0.363 55.975 56.287 0.085 0.000 0.995 72 K CB 0.198 32.767 32.500 0.115 0.000 0.938 72 K HN 0.278 8.352 8.250 -0.293 0.000 0.475 73 K N 2.957 123.401 120.400 0.073 0.000 2.230 73 K HA -0.177 nan 4.320 nan 0.000 0.253 73 K C -0.559 176.091 176.600 0.082 0.000 1.008 73 K CA 0.192 56.510 56.287 0.051 0.000 0.910 73 K CB 1.081 33.608 32.500 0.045 0.000 0.994 73 K HN 0.031 8.340 8.250 0.098 0.000 0.495 74 D N 0.904 121.340 120.400 0.060 0.000 2.487 74 D HA -0.319 nan 4.640 nan 0.000 0.243 74 D C 0.494 176.847 176.300 0.087 0.000 1.154 74 D CA 1.647 55.693 54.000 0.076 0.000 0.876 74 D CB -0.190 40.638 40.800 0.047 0.000 1.161 74 D HN 0.121 8.515 8.370 0.039 0.000 0.478 75 G N 6.382 115.247 108.800 0.109 0.000 2.238 75 G HA2 -0.399 nan 3.960 nan 0.000 0.217 75 G HA3 -0.399 nan 3.960 nan 0.000 0.217 75 G C -0.262 174.709 174.900 0.118 0.000 0.996 75 G CA 0.161 45.318 45.100 0.095 0.000 0.632 75 G HN 0.519 9.330 8.290 0.134 -0.441 0.503 76 D N 0.935 121.432 120.400 0.161 0.000 2.525 76 D HA 0.237 nan 4.640 nan 0.000 0.248 76 D C 0.349 176.821 176.300 0.287 0.000 1.000 76 D CA 1.007 55.134 54.000 0.211 0.000 0.923 76 D CB 1.329 42.264 40.800 0.226 0.000 1.101 76 D HN -0.347 8.038 8.370 0.164 0.084 0.493 77 F N 1.213 121.224 119.950 0.100 0.000 2.075 77 F HA -0.425 nan 4.527 nan 0.000 0.297 77 F C 0.829 176.712 175.800 0.138 0.000 1.113 77 F CA 3.793 61.823 58.000 0.049 0.000 1.218 77 F CB 0.073 39.008 39.000 -0.108 0.000 0.984 77 F HN -0.519 7.975 8.300 0.323 0.000 0.472 78 Q N -1.388 118.421 119.800 0.016 0.000 2.226 78 Q HA -0.310 nan 4.340 nan 0.000 0.204 78 Q C 2.147 178.162 176.000 0.025 0.000 0.975 78 Q CA 3.044 58.824 55.803 -0.039 0.000 0.866 78 Q CB -1.467 27.310 28.738 0.064 0.000 0.915 78 Q HN 0.572 8.960 8.270 0.197 0.000 0.440 79 K N -0.060 120.382 120.400 0.071 0.000 2.167 79 K HA -0.200 nan 4.320 nan 0.000 0.203 79 K C 1.910 178.554 176.600 0.072 0.000 1.052 79 K CA 2.798 59.123 56.287 0.063 0.000 0.956 79 K CB -0.554 31.989 32.500 0.072 0.000 0.735 79 K HN -0.358 7.829 8.250 0.103 0.124 0.451 80 W N 0.655 121.909 121.300 -0.077 0.000 2.378 80 W HA -0.339 nan 4.660 nan 0.000 0.313 80 W C 2.288 178.758 176.519 -0.082 0.000 1.197 80 W CA 3.546 60.851 57.345 -0.067 0.000 1.304 80 W CB -0.152 29.269 29.460 -0.066 0.000 1.148 80 W HN -0.247 7.942 8.180 0.242 0.136 0.494 81 Y N 0.314 120.645 120.300 0.053 0.000 2.274 81 Y HA -0.474 nan 4.550 nan 0.000 0.290 81 Y C 1.851 177.733 175.900 -0.030 0.000 1.145 81 Y CA 3.419 61.511 58.100 -0.012 0.000 1.203 81 Y CB -0.271 38.093 38.460 -0.160 0.000 0.984 81 Y HN -0.306 8.035 8.280 0.103 0.000 0.533 82 A N -1.104 121.648 122.820 -0.113 0.000 2.070 82 A HA -0.207 nan 4.320 nan 0.000 0.220 82 A C 0.971 178.425 177.584 -0.216 0.000 1.159 82 A CA 2.252 54.182 52.037 -0.178 0.000 0.656 82 A CB -0.933 18.028 19.000 -0.064 0.000 0.800 82 A HN -0.337 7.702 8.150 0.017 0.121 0.453 83 G N -3.523 105.158 108.800 -0.198 0.000 3.277 83 G HA2 0.053 nan 3.960 nan 0.000 0.243 83 G HA3 0.053 nan 3.960 nan 0.000 0.243 83 G C -0.780 173.988 174.900 -0.219 0.000 1.107 83 G CA -0.235 44.743 45.100 -0.205 0.000 0.771 83 G HN -0.355 7.683 8.290 -0.156 0.159 0.544 84 L N -0.717 120.356 121.223 -0.250 0.000 2.544 84 L HA 0.205 nan 4.340 nan 0.000 0.256 84 L C -0.251 176.431 176.870 -0.312 0.000 1.097 84 L CA -0.507 54.202 54.840 -0.218 0.000 0.812 84 L CB 1.613 43.627 42.059 -0.074 0.000 1.440 84 L HN -0.400 7.434 8.230 -0.317 0.206 0.496 85 N N -1.341 117.155 118.700 -0.341 0.000 2.538 85 N HA 0.090 nan 4.740 nan 0.000 0.292 85 N C -1.742 173.569 175.510 -0.332 0.000 1.262 85 N CA -0.282 52.517 53.050 -0.417 0.000 0.976 85 N CB 0.956 39.065 38.487 -0.630 0.000 1.161 85 N HN -0.179 8.008 8.380 -0.322 0.000 0.598 86 Y N -5.535 114.728 120.300 -0.062 0.000 2.916 86 Y HA -0.147 nan 4.550 nan 0.000 0.095 86 Y C -1.532 174.373 175.900 0.009 0.000 2.013 86 Y CA -1.320 56.768 58.100 -0.019 0.000 1.039 86 Y CB -2.398 36.059 38.460 -0.004 0.000 1.689 86 Y HN 0.257 8.453 8.280 -0.140 0.000 0.322 87 P HA 0.130 nan 4.420 nan 0.000 0.243 87 P C -1.273 176.106 177.300 0.132 0.000 1.668 87 P CA 0.335 63.490 63.100 0.091 0.000 0.898 87 P CB -0.774 30.945 31.700 0.033 0.000 1.637 88 K N -1.473 119.024 120.400 0.161 0.000 2.817 88 K HA 0.082 nan 4.320 nan 0.000 0.183 88 K C -1.249 175.386 176.600 0.058 0.000 1.145 88 K CA -0.287 56.061 56.287 0.102 0.000 1.114 88 K CB 1.635 34.172 32.500 0.062 0.000 0.767 88 K HN -0.340 7.912 8.250 0.214 0.127 0.453 89 L N 2.145 123.434 121.223 0.110 0.000 2.260 89 L HA 0.392 nan 4.340 nan 0.000 0.289 89 L C -1.516 175.250 176.870 -0.173 0.000 1.057 89 L CA -2.664 52.145 54.840 -0.051 0.000 0.811 89 L CB 0.423 42.471 42.059 -0.020 0.000 1.184 89 L HN -0.605 7.788 8.230 0.271 0.000 0.429 90 P HA 0.054 nan 4.420 nan 0.000 0.235 90 P C -1.635 175.513 177.300 -0.253 0.000 1.765 90 P CA -0.589 62.351 63.100 -0.267 0.000 1.034 90 P CB -1.755 29.671 31.700 -0.458 0.000 1.984 91 V N 3.804 123.546 119.914 -0.285 0.000 2.408 91 V HA 0.251 nan 4.120 nan 0.000 0.267 91 V C -0.862 175.164 176.094 -0.113 0.000 1.047 91 V CA 0.024 62.205 62.300 -0.198 0.000 0.937 91 V CB 0.030 31.640 31.823 -0.356 0.000 0.999 91 V HN 0.047 7.959 8.190 -0.362 0.060 0.472 92 V N 8.605 128.472 119.914 -0.078 0.000 2.532 92 V HA 0.568 nan 4.120 nan 0.000 0.295 92 V C -0.494 175.567 176.094 -0.056 0.000 1.041 92 V CA -1.814 60.444 62.300 -0.069 0.000 0.926 92 V CB 2.073 33.836 31.823 -0.100 0.000 0.992 92 V HN 1.121 9.141 8.190 -0.093 0.114 0.457 93 T N 5.385 119.931 114.554 -0.013 0.000 2.781 93 T HA 0.324 nan 4.350 nan 0.000 0.305 93 T C -1.257 173.402 174.700 -0.068 0.000 1.001 93 T CA -1.553 60.539 62.100 -0.013 0.000 0.950 93 T CB -0.420 68.497 68.868 0.083 0.000 0.955 93 T HN 0.672 8.802 8.240 -0.004 0.107 0.471 94 D N 6.240 126.562 120.400 -0.130 0.000 2.468 94 D HA 0.004 nan 4.640 nan 0.000 0.218 94 D C -0.866 175.381 176.300 -0.088 0.000 1.155 94 D CA -2.130 51.819 54.000 -0.084 0.000 0.924 94 D CB 0.257 41.038 40.800 -0.031 0.000 1.029 94 D HN 0.646 8.778 8.370 -0.217 0.108 0.515 95 N N 5.978 124.637 118.700 -0.068 0.000 2.427 95 N HA -0.224 nan 4.740 nan 0.000 0.269 95 N C 0.427 175.879 175.510 -0.096 0.000 1.235 95 N CA 1.256 54.269 53.050 -0.062 0.000 0.934 95 N CB -0.010 38.458 38.487 -0.033 0.000 1.121 95 N HN -0.319 8.030 8.380 -0.053 0.000 0.480 96 G N 5.522 114.255 108.800 -0.112 0.000 2.268 96 G HA2 -0.289 nan 3.960 nan 0.000 0.240 96 G HA3 -0.289 nan 3.960 nan 0.000 0.240 96 G C -0.593 174.006 174.900 -0.502 0.000 1.010 96 G CA -0.149 44.836 45.100 -0.192 0.000 0.618 96 G HN 0.236 8.483 8.290 -0.072 0.000 0.516 97 G N 0.259 108.799 108.800 -0.434 0.000 2.270 97 G HA2 -0.266 nan 3.960 nan 0.000 0.224 97 G HA3 -0.266 nan 3.960 nan 0.000 0.224 97 G C 0.560 175.200 174.900 -0.434 0.000 1.079 97 G CA -0.352 44.368 45.100 -0.633 0.000 0.807 97 G HN -0.567 7.482 8.290 -0.238 0.099 0.492 98 T N 1.897 116.314 114.554 -0.228 0.000 2.833 98 T HA -0.243 nan 4.350 nan 0.000 0.269 98 T C 1.412 176.051 174.700 -0.103 0.000 1.054 98 T CA 4.161 66.169 62.100 -0.153 0.000 1.135 98 T CB -0.227 68.578 68.868 -0.105 0.000 0.869 98 T HN 0.164 8.539 8.240 -0.182 -0.244 0.466 99 I N 0.965 121.510 120.570 -0.042 0.000 2.628 99 I HA -0.044 nan 4.170 nan 0.000 0.255 99 I C 1.231 177.305 176.117 -0.070 0.000 1.119 99 I CA 0.367 61.675 61.300 0.012 0.000 1.448 99 I CB -1.211 36.886 38.000 0.161 0.000 1.133 99 I HN -0.077 8.638 8.210 -0.017 -0.515 0.438 100 A N -0.303 122.451 122.820 -0.109 0.000 1.902 100 A HA -0.386 nan 4.320 nan 0.000 0.217 100 A C 1.949 179.482 177.584 -0.084 0.000 1.181 100 A CA 3.512 55.404 52.037 -0.242 0.000 0.623 100 A CB -0.888 18.098 19.000 -0.023 0.000 0.818 100 A HN -0.365 8.044 8.150 0.011 -0.252 0.443 101 Q N -2.013 117.708 119.800 -0.132 0.000 2.079 101 Q HA -0.275 nan 4.340 nan 0.000 0.200 101 Q C 2.880 178.852 176.000 -0.047 0.000 0.974 101 Q CA 3.317 59.083 55.803 -0.060 0.000 0.840 101 Q CB -0.078 28.548 28.738 -0.188 0.000 0.898 101 Q HN 0.440 8.426 8.270 -0.275 0.118 0.430 102 S N 1.045 116.702 115.700 -0.071 0.000 2.447 102 S HA -0.217 nan 4.470 nan 0.000 0.233 102 S C 0.868 175.446 174.600 -0.036 0.000 1.006 102 S CA 3.053 61.225 58.200 -0.046 0.000 0.957 102 S CB -0.058 63.115 63.200 -0.045 0.000 0.773 102 S HN -0.301 7.950 8.310 -0.098 0.000 0.507 103 L N -2.059 119.133 121.223 -0.053 0.000 2.728 103 L HA 0.203 nan 4.340 nan 0.000 0.238 103 L C -0.804 176.036 176.870 -0.049 0.000 1.143 103 L CA -0.719 54.091 54.840 -0.049 0.000 0.937 103 L CB 0.180 42.196 42.059 -0.070 0.000 1.225 103 L HN -0.802 7.238 8.230 -0.075 0.144 0.507 104 N N -1.065 117.614 118.700 -0.036 0.000 2.714 104 N HA -0.356 nan 4.740 nan 0.000 0.253 104 N C -1.094 174.385 175.510 -0.051 0.000 1.024 104 N CA 1.042 54.079 53.050 -0.021 0.000 0.726 104 N CB -1.037 37.441 38.487 -0.015 0.000 0.908 104 N HN -0.518 7.639 8.380 -0.031 0.204 0.542 105 I N -1.566 118.953 120.570 -0.085 0.000 2.406 105 I HA -0.162 nan 4.170 nan 0.000 0.293 105 I C -0.744 175.272 176.117 -0.168 0.000 1.101 105 I CA 1.421 62.632 61.300 -0.147 0.000 1.334 105 I CB -0.665 37.157 38.000 -0.297 0.000 1.421 105 I HN 0.035 8.093 8.210 -0.073 0.108 0.513 106 S N 6.210 121.802 115.700 -0.180 0.000 2.559 106 S HA 0.097 nan 4.470 nan 0.000 0.226 106 S C -0.691 173.732 174.600 -0.296 0.000 1.030 106 S CA -0.200 57.864 58.200 -0.226 0.000 0.956 106 S CB 1.649 64.764 63.200 -0.142 0.000 0.900 106 S HN 0.045 8.274 8.310 -0.135 0.000 0.510 107 V N 1.045 120.791 119.914 -0.280 0.000 2.932 107 V HA 0.259 nan 4.120 nan 0.000 0.307 107 V C -2.588 173.423 176.094 -0.137 0.000 1.147 107 V CA -0.327 61.822 62.300 -0.252 0.000 0.951 107 V CB 3.115 34.883 31.823 -0.090 0.000 1.031 107 V HN -0.537 7.526 8.190 -0.211 0.000 0.426 108 Y N 3.454 123.763 120.300 0.015 0.000 2.457 108 Y HA 0.639 nan 4.550 nan 0.000 0.333 108 Y C -1.697 174.242 175.900 0.065 0.000 1.119 108 Y CA -4.480 53.641 58.100 0.034 0.000 1.143 108 Y CB -0.138 38.344 38.460 0.037 0.000 1.230 108 Y HN 0.196 8.398 8.280 -0.129 0.000 0.469 109 P HA 0.361 nan 4.420 nan 0.000 0.279 109 P C -1.989 175.388 177.300 0.130 0.000 1.252 109 P CA -0.724 62.465 63.100 0.148 0.000 0.811 109 P CB 1.057 32.746 31.700 -0.018 0.000 1.035 110 S N 0.123 115.825 115.700 0.004 0.000 2.552 110 S HA 0.582 nan 4.470 nan 0.000 0.314 110 S C -1.124 173.423 174.600 -0.088 0.000 1.099 110 S CA -0.376 57.862 58.200 0.064 0.000 1.070 110 S CB 2.047 65.303 63.200 0.093 0.000 0.998 110 S HN -0.190 8.088 8.310 -0.054 0.000 0.474 111 W N 4.302 125.686 121.300 0.139 0.000 2.282 111 W HA 0.261 nan 4.660 nan 0.000 0.322 111 W C -1.526 175.060 176.519 0.111 0.000 1.011 111 W CA -1.726 55.698 57.345 0.132 0.000 1.392 111 W CB 0.313 29.846 29.460 0.122 0.000 1.215 111 W HN 1.028 9.482 8.180 0.457 0.000 0.394 112 A N 5.266 128.246 122.820 0.265 0.000 2.249 112 A HA 0.697 nan 4.320 nan 0.000 0.314 112 A C -2.202 175.494 177.584 0.186 0.000 1.290 112 A CA -1.421 50.731 52.037 0.191 0.000 0.893 112 A CB 0.884 19.973 19.000 0.148 0.000 1.165 112 A HN 1.313 9.488 8.150 0.229 0.112 0.530 113 L N 6.385 127.705 121.223 0.162 0.000 2.255 113 L HA 0.674 nan 4.340 nan 0.000 0.289 113 L C -2.100 174.831 176.870 0.100 0.000 1.046 113 L CA -0.911 54.011 54.840 0.137 0.000 0.816 113 L CB 1.665 43.796 42.059 0.121 0.000 1.197 113 L HN 0.831 9.038 8.230 0.151 0.114 0.427 114 I N 8.341 128.968 120.570 0.096 0.000 2.331 114 I HA 0.461 nan 4.170 nan 0.000 0.292 114 I C -0.183 175.973 176.117 0.064 0.000 0.998 114 I CA -1.480 59.865 61.300 0.074 0.000 1.267 114 I CB 1.065 39.109 38.000 0.074 0.000 1.386 114 I HN 1.104 9.269 8.210 0.109 0.111 0.476 115 G N 5.468 114.299 108.800 0.051 0.000 2.684 115 G HA2 0.040 nan 3.960 nan 0.000 0.255 115 G HA3 0.040 nan 3.960 nan 0.000 0.255 115 G C 0.476 175.399 174.900 0.040 0.000 1.219 115 G CA -0.673 44.453 45.100 0.042 0.000 0.901 115 G HN 0.885 9.099 8.290 0.048 0.105 0.548 116 K N -1.059 119.361 120.400 0.033 0.000 2.442 116 K HA -0.219 nan 4.320 nan 0.000 0.198 116 K C -0.439 176.177 176.600 0.027 0.000 1.042 116 K CA 2.847 59.152 56.287 0.030 0.000 0.958 116 K CB -0.691 31.823 32.500 0.023 0.000 0.766 116 K HN 0.325 8.592 8.250 0.029 0.000 0.474 117 D N -2.540 117.876 120.400 0.026 0.000 2.339 117 D HA 0.063 nan 4.640 nan 0.000 0.217 117 D C -0.019 176.297 176.300 0.027 0.000 1.050 117 D CA -0.049 53.965 54.000 0.024 0.000 0.856 117 D CB -0.141 40.672 40.800 0.020 0.000 0.922 117 D HN -0.399 7.926 8.370 0.027 0.061 0.518 118 G N -0.359 108.460 108.800 0.032 0.000 2.204 118 G HA2 -0.369 nan 3.960 nan 0.000 0.244 118 G HA3 -0.369 nan 3.960 nan 0.000 0.244 118 G C -1.735 173.183 174.900 0.031 0.000 1.062 118 G CA 0.104 45.224 45.100 0.033 0.000 0.798 118 G HN -0.198 7.928 8.290 0.034 0.184 0.496 119 D N -3.529 116.890 120.400 0.033 0.000 2.671 119 D HA 0.164 nan 4.640 nan 0.000 0.232 119 D C -0.784 175.538 176.300 0.037 0.000 1.114 119 D CA -1.675 52.343 54.000 0.030 0.000 0.858 119 D CB 2.727 43.542 40.800 0.025 0.000 1.544 119 D HN -0.951 7.440 8.370 0.035 0.000 0.471 120 V N 0.793 120.729 119.914 0.036 0.000 2.425 120 V HA -0.137 nan 4.120 nan 0.000 0.276 120 V C -0.199 175.920 176.094 0.041 0.000 1.017 120 V CA 1.829 64.155 62.300 0.044 0.000 1.062 120 V CB -1.579 30.267 31.823 0.040 0.000 0.997 120 V HN 0.474 8.682 8.190 0.030 0.000 0.476 121 Q N 8.493 128.322 119.800 0.047 0.000 2.324 121 Q HA -0.007 nan 4.340 nan 0.000 0.207 121 Q C -0.346 175.681 176.000 0.045 0.000 0.928 121 Q CA 1.039 56.867 55.803 0.041 0.000 0.890 121 Q CB 1.940 30.702 28.738 0.039 0.000 1.001 121 Q HN 0.689 8.889 8.270 0.056 0.103 0.517 122 R N -2.716 117.820 120.500 0.060 0.000 2.740 122 R HA 0.256 nan 4.340 nan 0.000 0.273 122 R C -2.485 173.868 176.300 0.089 0.000 0.998 122 R CA -0.646 55.494 56.100 0.066 0.000 0.900 122 R CB 3.176 33.516 30.300 0.067 0.000 1.223 122 R HN -0.388 7.924 8.270 0.069 0.000 0.466 123 I N 1.972 122.595 120.570 0.088 0.000 2.534 123 I HA 0.387 nan 4.170 nan 0.000 0.286 123 I C -2.080 174.108 176.117 0.119 0.000 1.094 123 I CA -1.257 60.107 61.300 0.107 0.000 1.055 123 I CB 2.542 40.584 38.000 0.071 0.000 1.225 123 I HN 0.174 8.428 8.210 0.073 0.000 0.435 124 V N 10.014 130.038 119.914 0.183 0.000 2.495 124 V HA 0.371 nan 4.120 nan 0.000 0.298 124 V C -1.285 174.958 176.094 0.249 0.000 1.031 124 V CA -1.568 60.846 62.300 0.189 0.000 0.871 124 V CB 2.664 34.593 31.823 0.176 0.000 0.988 124 V HN 0.862 9.090 8.190 0.242 0.107 0.432 125 K N 7.410 127.915 120.400 0.175 0.000 2.292 125 K HA 0.530 nan 4.320 nan 0.000 0.270 125 K C -0.479 176.233 176.600 0.187 0.000 1.062 125 K CA -0.433 55.954 56.287 0.167 0.000 0.916 125 K CB 0.569 33.121 32.500 0.087 0.000 1.166 125 K HN 0.523 8.850 8.250 0.129 0.000 0.458 126 G N 5.705 114.671 108.800 0.276 0.000 2.292 126 G HA2 -0.088 nan 3.960 nan 0.000 0.194 126 G HA3 -0.088 nan 3.960 nan 0.000 0.194 126 G C -2.665 172.478 174.900 0.405 0.000 1.329 126 G CA -0.182 45.071 45.100 0.255 0.000 1.100 126 G HN 0.586 9.082 8.290 0.344 0.000 0.470 127 S N 0.670 116.530 115.700 0.266 0.000 2.532 127 S HA 0.456 nan 4.470 nan 0.000 0.301 127 S C -0.848 173.731 174.600 -0.036 0.000 1.083 127 S CA -1.139 57.212 58.200 0.252 0.000 1.025 127 S CB 1.734 65.045 63.200 0.185 0.000 1.056 127 S HN -0.017 8.396 8.310 0.171 0.000 0.494 128 I N -1.968 118.409 120.570 -0.321 0.000 3.204 128 I HA 0.618 nan 4.170 nan 0.000 0.313 128 I C -1.746 174.327 176.117 -0.074 0.000 1.082 128 I CA -2.035 59.049 61.300 -0.359 0.000 1.033 128 I CB 2.174 39.721 38.000 -0.756 0.000 1.304 128 I HN 0.019 7.999 8.210 -0.383 0.000 0.536 129 N N -1.076 117.618 118.700 -0.010 0.000 2.853 129 N HA 0.156 nan 4.740 nan 0.000 0.258 129 N C -0.103 175.430 175.510 0.039 0.000 1.444 129 N CA -0.809 52.308 53.050 0.112 0.000 0.837 129 N CB 2.063 40.593 38.487 0.072 0.000 1.489 129 N HN -0.263 8.196 8.380 -0.079 -0.127 0.529 130 E N -0.373 119.835 120.200 0.013 0.000 2.051 130 E HA -0.357 nan 4.350 nan 0.000 0.192 130 E C 1.103 177.651 176.600 -0.087 0.000 0.991 130 E CA 3.730 60.074 56.400 -0.092 0.000 0.799 130 E CB -0.279 29.361 29.700 -0.100 0.000 0.748 130 E HN 0.641 9.047 8.360 0.078 0.000 0.449 131 A N -1.294 121.497 122.820 -0.048 0.000 1.908 131 A HA -0.277 nan 4.320 nan 0.000 0.218 131 A C 2.158 179.709 177.584 -0.056 0.000 1.181 131 A CA 2.939 54.947 52.037 -0.049 0.000 0.627 131 A CB -0.995 17.989 19.000 -0.026 0.000 0.818 131 A HN -0.194 8.004 8.150 -0.022 -0.061 0.445 132 Q N -0.823 118.946 119.800 -0.051 0.000 2.119 132 Q HA -0.303 nan 4.340 nan 0.000 0.201 132 Q C 2.131 178.084 176.000 -0.078 0.000 0.972 132 Q CA 2.801 58.570 55.803 -0.058 0.000 0.847 132 Q CB -0.037 28.664 28.738 -0.061 0.000 0.903 132 Q HN -0.012 8.570 8.270 -0.038 -0.335 0.433 133 A N 0.214 122.974 122.820 -0.101 0.000 1.902 133 A HA -0.266 nan 4.320 nan 0.000 0.217 133 A C 2.241 179.731 177.584 -0.156 0.000 1.181 133 A CA 3.124 55.076 52.037 -0.142 0.000 0.623 133 A CB -0.838 18.033 19.000 -0.214 0.000 0.818 133 A HN -0.090 7.923 8.150 -0.091 0.082 0.443 134 L N -2.763 118.371 121.223 -0.148 0.000 2.083 134 L HA -0.412 nan 4.340 nan 0.000 0.209 134 L C 2.368 179.184 176.870 -0.090 0.000 1.083 134 L CA 2.672 57.435 54.840 -0.129 0.000 0.752 134 L CB -0.508 41.484 42.059 -0.112 0.000 0.899 134 L HN -0.034 8.112 8.230 -0.140 0.000 0.433 135 A N -0.526 122.250 122.820 -0.072 0.000 1.930 135 A HA -0.259 nan 4.320 nan 0.000 0.217 135 A C 1.880 179.436 177.584 -0.047 0.000 1.175 135 A CA 2.989 54.995 52.037 -0.051 0.000 0.627 135 A CB -0.748 18.227 19.000 -0.041 0.000 0.815 135 A HN -0.343 7.655 8.150 -0.075 0.107 0.443 136 L N -1.320 119.870 121.223 -0.054 0.000 2.083 136 L HA -0.293 nan 4.340 nan 0.000 0.209 136 L C 1.808 178.650 176.870 -0.045 0.000 1.083 136 L CA 2.857 57.672 54.840 -0.041 0.000 0.752 136 L CB 0.009 42.044 42.059 -0.040 0.000 0.899 136 L HN -0.173 7.934 8.230 -0.066 0.084 0.433 137 I N -1.989 118.540 120.570 -0.068 0.000 2.493 137 I HA -0.439 nan 4.170 nan 0.000 0.254 137 I C 1.491 177.577 176.117 -0.051 0.000 1.160 137 I CA 2.443 63.701 61.300 -0.069 0.000 1.445 137 I CB -0.030 37.910 38.000 -0.100 0.000 1.086 137 I HN -0.382 7.675 8.210 -0.086 0.102 0.433 138 R N -1.766 118.706 120.500 -0.047 0.000 2.057 138 R HA -0.028 nan 4.340 nan 0.000 0.224 138 R C 0.112 176.397 176.300 -0.026 0.000 1.136 138 R CA 1.659 57.738 56.100 -0.036 0.000 0.968 138 R CB 1.277 31.555 30.300 -0.036 0.000 0.863 138 R HN -0.716 7.385 8.270 -0.053 0.137 0.433 139 D N -3.075 117.311 120.400 -0.024 0.000 2.855 139 D HA 0.404 nan 4.640 nan 0.000 0.241 139 D C -1.756 174.537 176.300 -0.011 0.000 1.277 139 D CA -2.258 51.733 54.000 -0.015 0.000 0.918 139 D CB 2.673 43.465 40.800 -0.013 0.000 1.462 139 D HN 0.024 8.265 8.370 -0.028 0.112 0.559 140 P HA 0.018 nan 4.420 nan 0.000 0.237 140 P C -0.432 176.872 177.300 0.007 0.000 1.178 140 P CA 0.712 63.814 63.100 0.003 0.000 0.766 140 P CB 0.350 32.054 31.700 0.008 0.000 0.876 141 N N -2.430 116.272 118.700 0.003 0.000 2.336 141 N HA -0.017 nan 4.740 nan 0.000 0.189 141 N C -0.548 174.964 175.510 0.003 0.000 1.113 141 N CA 0.475 53.528 53.050 0.005 0.000 0.858 141 N CB 0.515 39.004 38.487 0.004 0.000 0.970 141 N HN -0.302 8.244 8.380 -0.000 -0.167 0.471 142 A N 1.073 123.893 122.820 -0.001 0.000 3.037 142 A HA 0.043 nan 4.320 nan 0.000 0.272 142 A C -0.743 176.840 177.584 -0.001 0.000 1.723 142 A CA -0.395 51.640 52.037 -0.004 0.000 1.413 142 A CB -1.329 17.663 19.000 -0.012 0.000 1.112 142 A HN -0.619 7.359 8.150 -0.003 0.170 0.606 143 D N 2.729 123.132 120.400 0.005 0.000 2.357 143 D HA -0.005 nan 4.640 nan 0.000 0.242 143 D C 0.117 176.422 176.300 0.007 0.000 1.153 143 D CA 0.521 54.528 54.000 0.011 0.000 0.918 143 D CB 0.813 41.623 40.800 0.017 0.000 1.181 143 D HN -0.461 7.865 8.370 0.006 0.047 0.435 144 L N 0.000 121.229 121.223 0.010 0.000 2.949 144 L HA 0.000 nan 4.340 nan 0.000 0.249 144 L CA 0.000 54.845 54.840 0.009 0.000 0.813 144 L CB 0.000 42.067 42.059 0.014 0.000 0.961 144 L HN 0.000 8.240 8.230 0.016 0.000 0.502