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 2wg5_1_G DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.300 176.300 0.000 0.000 1.140 34 M CA 0.000 55.300 55.300 0.001 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 0.453 120.853 120.400 0.001 0.000 2.116 35 K HA 0.063 4.383 4.320 0.000 0.000 0.203 35 K C 1.362 177.962 176.600 0.001 0.000 1.052 35 K CA 1.381 57.669 56.287 0.000 0.000 0.952 35 K CB -0.151 32.349 32.500 0.000 0.000 0.729 35 K HN 0.489 nan 8.250 nan 0.000 0.446 36 Q N 0.018 119.819 119.800 0.002 0.000 2.436 36 Q HA 0.154 4.495 4.340 0.000 0.000 0.209 36 Q C 2.014 178.016 176.000 0.003 0.000 0.965 36 Q CA 0.915 56.720 55.803 0.003 0.000 0.910 36 Q CB 0.022 28.761 28.738 0.003 0.000 0.980 36 Q HN 0.467 nan 8.270 nan 0.000 0.491 37 L N -0.662 120.563 121.223 0.002 0.000 2.202 37 L HA -0.030 4.310 4.340 0.000 0.000 0.205 37 L C 1.952 178.823 176.870 0.002 0.000 1.083 37 L CA 0.558 55.400 54.840 0.003 0.000 0.790 37 L CB -0.189 41.871 42.059 0.002 0.000 0.942 37 L HN 0.131 nan 8.230 nan 0.000 0.452 38 E N 0.517 120.718 120.200 0.001 0.000 2.110 38 E HA -0.212 4.138 4.350 0.000 0.000 0.193 38 E C 1.606 178.207 176.600 0.001 0.000 0.988 38 E CA 1.328 57.728 56.400 0.000 0.000 0.804 38 E CB 0.091 29.791 29.700 -0.001 0.000 0.745 38 E HN 0.382 nan 8.360 nan 0.000 0.458 39 D N 0.321 120.722 120.400 0.002 0.000 2.097 39 D HA -0.146 4.494 4.640 0.000 0.000 0.195 39 D C 1.806 178.110 176.300 0.006 0.000 0.989 39 D CA 1.018 55.020 54.000 0.004 0.000 0.827 39 D CB -0.095 40.708 40.800 0.004 0.000 0.966 39 D HN -0.104 nan 8.370 nan 0.000 0.456 40 K N 0.617 121.021 120.400 0.006 0.000 2.009 40 K HA -0.096 4.224 4.320 0.000 0.000 0.210 40 K C 1.948 178.554 176.600 0.009 0.000 1.049 40 K CA 0.763 57.055 56.287 0.008 0.000 0.929 40 K CB -0.707 31.797 32.500 0.007 0.000 0.714 40 K HN -0.031 nan 8.250 nan 0.000 0.440 41 V N 1.478 121.395 119.914 0.006 0.000 2.453 41 V HA -0.236 3.884 4.120 0.000 0.000 0.252 41 V C 2.244 178.341 176.094 0.005 0.000 1.068 41 V CA 1.951 64.254 62.300 0.005 0.000 1.070 41 V CB -0.479 31.346 31.823 0.002 0.000 0.664 41 V HN 0.351 nan 8.190 nan 0.000 0.461 42 E N 0.267 120.470 120.200 0.005 0.000 2.060 42 E HA -0.158 4.192 4.350 0.000 0.000 0.189 42 E C 2.293 178.899 176.600 0.010 0.000 0.974 42 E CA 1.343 57.744 56.400 0.002 0.000 0.808 42 E CB -0.239 29.461 29.700 -0.000 0.000 0.768 42 E HN 0.928 nan 8.360 nan 0.000 0.453 43 E N 0.818 121.028 120.200 0.017 0.000 2.110 43 E HA -0.142 4.208 4.350 0.000 0.000 0.193 43 E C 2.275 178.897 176.600 0.037 0.000 0.988 43 E CA 0.923 57.341 56.400 0.030 0.000 0.804 43 E CB -0.531 29.186 29.700 0.028 0.000 0.745 43 E HN 0.140 nan 8.360 nan 0.000 0.458 44 L N 0.602 121.842 121.223 0.027 0.000 2.056 44 L HA -0.134 4.206 4.340 0.000 0.000 0.207 44 L C 2.689 179.577 176.870 0.030 0.000 1.078 44 L CA 0.919 55.776 54.840 0.029 0.000 0.749 44 L CB -0.384 41.687 42.059 0.020 0.000 0.901 44 L HN 0.192 nan 8.230 nan 0.000 0.433 45 L N -0.399 120.836 121.223 0.020 0.000 2.127 45 L HA -0.245 4.095 4.340 0.000 0.000 0.211 45 L C 2.799 179.681 176.870 0.020 0.000 1.089 45 L CA 1.725 56.574 54.840 0.016 0.000 0.757 45 L CB -0.431 41.627 42.059 -0.000 0.000 0.899 45 L HN 0.437 nan 8.230 nan 0.000 0.434 46 S N -1.200 114.511 115.700 0.018 0.000 2.421 46 S HA -0.077 4.393 4.470 0.000 0.000 0.224 46 S C 1.918 176.574 174.600 0.094 0.000 1.035 46 S CA 0.110 58.311 58.200 0.002 0.000 0.953 46 S CB -0.012 63.199 63.200 0.019 0.000 0.810 46 S HN 0.268 nan 8.310 nan 0.000 0.497 47 K N 1.579 122.057 120.400 0.130 0.000 2.032 47 K HA -0.048 4.273 4.320 0.000 0.000 0.209 47 K C 1.873 178.539 176.600 0.109 0.000 1.048 47 K CA 1.776 58.155 56.287 0.154 0.000 0.927 47 K CB -0.313 32.244 32.500 0.094 0.000 0.712 47 K HN 0.339 nan 8.250 nan 0.000 0.441 48 N N 0.119 118.858 118.700 0.065 0.000 2.244 48 N HA -0.180 4.560 4.740 0.000 0.000 0.183 48 N C 1.548 177.071 175.510 0.022 0.000 1.016 48 N CA 0.976 54.049 53.050 0.038 0.000 0.866 48 N CB -0.376 38.127 38.487 0.027 0.000 0.980 48 N HN 0.293 nan 8.380 nan 0.000 0.430 49 Y N 1.004 121.237 120.300 -0.112 0.000 2.181 49 Y HA -0.178 4.371 4.550 -0.000 0.000 0.288 49 Y C 2.044 177.849 175.900 -0.159 0.000 1.146 49 Y CA 1.803 59.797 58.100 -0.177 0.000 1.164 49 Y CB -0.541 37.746 38.460 -0.287 0.000 0.982 49 Y HN 0.213 nan 8.280 nan 0.000 0.515 50 H N -0.395 118.703 119.070 0.047 0.000 2.389 50 H HA -0.089 4.467 4.556 0.000 0.000 0.299 50 H C 2.198 177.464 175.328 -0.103 0.000 1.081 50 H CA 1.551 57.571 56.048 -0.047 0.000 1.345 50 H CB -0.118 29.694 29.762 0.083 0.000 1.393 50 H HN 0.322 nan 8.280 nan 0.000 0.520 51 L N 0.463 121.715 121.223 0.048 0.000 2.017 51 L HA -0.186 4.154 4.340 0.000 0.000 0.208 51 L C 2.223 179.057 176.870 -0.060 0.000 1.073 51 L CA 1.437 56.276 54.840 -0.001 0.000 0.745 51 L CB -0.299 41.765 42.059 0.009 0.000 0.894 51 L HN 0.350 nan 8.230 nan 0.000 0.432 52 E N -0.176 119.961 120.200 -0.106 0.000 2.160 52 E HA -0.264 4.086 4.350 0.000 0.000 0.195 52 E C 1.815 178.309 176.600 -0.177 0.000 0.991 52 E CA 1.479 57.798 56.400 -0.134 0.000 0.810 52 E CB -0.150 29.459 29.700 -0.152 0.000 0.742 52 E HN 0.436 nan 8.360 nan 0.000 0.466 53 N N 0.430 118.973 118.700 -0.262 0.000 2.216 53 N HA -0.179 4.561 4.740 0.000 0.000 0.183 53 N C 1.758 177.198 175.510 -0.115 0.000 1.017 53 N CA 0.975 53.880 53.050 -0.242 0.000 0.861 53 N CB 0.154 38.435 38.487 -0.345 0.000 0.986 53 N HN -0.027 nan 8.380 nan 0.000 0.428 54 E N -0.120 120.034 120.200 -0.077 0.000 2.072 54 E HA -0.087 4.263 4.350 0.000 0.000 0.191 54 E C 1.763 178.337 176.600 -0.044 0.000 0.985 54 E CA 0.913 57.287 56.400 -0.043 0.000 0.801 54 E CB -0.283 29.403 29.700 -0.024 0.000 0.750 54 E HN 0.174 nan 8.360 nan 0.000 0.452 55 V N 0.954 120.838 119.914 -0.050 0.000 2.255 55 V HA -0.306 3.814 4.120 0.000 0.000 0.247 55 V C 2.403 178.469 176.094 -0.047 0.000 1.051 55 V CA 1.977 64.251 62.300 -0.043 0.000 1.018 55 V CB -1.109 30.689 31.823 -0.043 0.000 0.641 55 V HN 0.469 nan 8.190 nan 0.000 0.445 56 A N -0.049 122.735 122.820 -0.061 0.000 1.908 56 A HA -0.278 4.042 4.320 0.000 0.000 0.218 56 A C 2.351 179.907 177.584 -0.048 0.000 1.181 56 A CA 2.195 54.198 52.037 -0.057 0.000 0.627 56 A CB -0.551 18.405 19.000 -0.072 0.000 0.818 56 A HN 0.538 nan 8.150 nan 0.000 0.445 57 R N -0.690 119.782 120.500 -0.047 0.000 2.096 57 R HA 0.007 4.347 4.340 0.000 0.000 0.235 57 R C 1.858 178.139 176.300 -0.030 0.000 1.127 57 R CA 1.433 57.512 56.100 -0.036 0.000 0.968 57 R CB -0.379 29.901 30.300 -0.032 0.000 0.861 57 R HN 0.514 nan 8.270 nan 0.000 0.440 58 L N -0.237 120.968 121.223 -0.030 0.000 2.418 58 L HA 0.030 4.370 4.340 0.000 0.000 0.218 58 L C 1.974 178.830 176.870 -0.024 0.000 1.125 58 L CA 0.664 55.489 54.840 -0.024 0.000 0.835 58 L CB -0.056 41.990 42.059 -0.022 0.000 0.953 58 L HN 0.107 nan 8.230 nan 0.000 0.454 59 R N -0.115 120.368 120.500 -0.028 0.000 2.312 59 R HA 0.082 4.422 4.340 0.000 0.000 0.205 59 R C 0.846 177.128 176.300 -0.030 0.000 0.904 59 R CA 0.001 56.085 56.100 -0.027 0.000 1.052 59 R CB 0.315 30.598 30.300 -0.028 0.000 1.014 59 R HN 0.269 nan 8.270 nan 0.000 0.503 60 S N 2.105 117.786 115.700 -0.032 0.000 2.531 60 S HA 0.247 4.717 4.470 0.000 0.000 0.279 60 S C -2.233 172.347 174.600 -0.034 0.000 1.305 60 S CA -1.384 56.794 58.200 -0.036 0.000 1.058 60 S CB 0.772 63.948 63.200 -0.039 0.000 0.899 60 S HN -0.081 nan 8.310 nan 0.000 0.493 61 P HA 0.333 nan 4.420 nan 0.000 0.269 61 P C -2.101 175.178 177.300 -0.036 0.000 1.215 61 P CA -1.032 62.047 63.100 -0.035 0.000 0.780 61 P CB -0.360 31.317 31.700 -0.039 0.000 0.898 62 P HA 0.365 nan 4.420 nan 0.000 0.284 62 P C -1.019 176.261 177.300 -0.033 0.000 1.292 62 P CA -0.364 62.719 63.100 -0.029 0.000 0.800 62 P CB 0.915 32.602 31.700 -0.023 0.000 1.188 63 L N 0.003 121.209 121.223 -0.028 0.000 2.334 63 L HA 0.431 4.771 4.340 0.000 0.000 0.276 63 L C 0.047 176.904 176.870 -0.022 0.000 1.014 63 L CA -1.288 53.535 54.840 -0.028 0.000 0.815 63 L CB 1.571 43.615 42.059 -0.024 0.000 1.268 63 L HN 0.221 nan 8.230 nan 0.000 0.428 64 L N 2.931 124.139 121.223 -0.026 0.000 2.312 64 L HA 0.449 4.789 4.340 0.000 0.000 0.281 64 L C -0.361 176.506 176.870 -0.005 0.000 1.070 64 L CA -0.026 54.803 54.840 -0.018 0.000 0.805 64 L CB 1.626 43.664 42.059 -0.035 0.000 1.174 64 L HN 0.243 nan 8.230 nan 0.000 0.434 65 V N 5.205 125.123 119.914 0.006 0.000 2.509 65 V HA 0.816 4.936 4.120 0.000 0.000 0.284 65 V C 0.705 176.816 176.094 0.028 0.000 1.047 65 V CA 0.234 62.542 62.300 0.014 0.000 0.952 65 V CB 0.652 32.483 31.823 0.013 0.000 0.988 65 V HN 0.998 nan 8.190 nan 0.000 0.469 66 G N 3.016 111.835 108.800 0.032 0.000 2.866 66 G HA2 0.698 4.658 3.960 0.000 0.000 0.289 66 G HA3 0.698 4.658 3.960 0.000 0.000 0.289 66 G C -1.728 173.195 174.900 0.038 0.000 1.396 66 G CA -0.563 44.566 45.100 0.047 0.000 0.848 66 G HN 0.530 nan 8.290 nan 0.000 0.515 67 V N 0.177 120.116 119.914 0.042 0.000 2.638 67 V HA 0.388 4.508 4.120 0.000 0.000 0.306 67 V C 0.098 176.213 176.094 0.035 0.000 1.052 67 V CA -0.717 61.602 62.300 0.032 0.000 0.885 67 V CB 1.712 33.550 31.823 0.025 0.000 0.999 67 V HN 0.613 nan 8.190 nan 0.000 0.424 68 V N 3.674 123.606 119.914 0.030 0.000 2.540 68 V HA 0.072 4.192 4.120 0.000 0.000 0.297 68 V C 1.375 177.483 176.094 0.023 0.000 1.024 68 V CA 1.310 63.627 62.300 0.029 0.000 1.105 68 V CB 1.172 33.009 31.823 0.024 0.000 0.938 68 V HN 1.101 nan 8.190 nan 0.000 0.482 69 S N 2.701 118.416 115.700 0.024 0.000 2.510 69 S HA 0.104 4.574 4.470 0.000 0.000 0.230 69 S C 0.383 174.991 174.600 0.013 0.000 1.066 69 S CA 0.593 58.803 58.200 0.016 0.000 0.941 69 S CB 0.219 63.428 63.200 0.014 0.000 0.829 69 S HN 0.980 nan 8.310 nan 0.000 0.530 70 D N 0.165 120.574 120.400 0.016 0.000 2.623 70 D HA 0.266 4.906 4.640 0.000 0.000 0.241 70 D C -1.157 175.152 176.300 0.015 0.000 1.241 70 D CA -0.625 53.383 54.000 0.013 0.000 0.788 70 D CB 0.751 41.556 40.800 0.009 0.000 1.413 70 D HN 0.170 nan 8.370 nan 0.000 0.429 71 I N 1.091 121.668 120.570 0.012 0.000 2.336 71 I HA 0.321 4.491 4.170 0.000 0.000 0.292 71 I C 0.495 176.618 176.117 0.010 0.000 0.991 71 I CA -0.604 60.703 61.300 0.012 0.000 1.227 71 I CB 1.109 39.114 38.000 0.009 0.000 1.366 71 I HN 0.309 nan 8.210 nan 0.000 0.466 72 L N 5.004 126.233 121.223 0.011 0.000 2.399 72 L HA 0.266 4.606 4.340 0.000 0.000 0.265 72 L C 1.756 178.631 176.870 0.007 0.000 1.089 72 L CA -0.513 54.333 54.840 0.009 0.000 0.802 72 L CB 0.891 42.957 42.059 0.012 0.000 1.180 72 L HN 0.653 nan 8.230 nan 0.000 0.454 73 E N 0.514 120.718 120.200 0.006 0.000 2.153 73 E HA -0.242 4.108 4.350 0.000 0.000 0.194 73 E C 0.695 177.297 176.600 0.003 0.000 0.988 73 E CA 1.480 57.882 56.400 0.004 0.000 0.811 73 E CB -0.167 29.534 29.700 0.003 0.000 0.746 73 E HN 0.805 nan 8.360 nan 0.000 0.466 74 D N -0.105 120.298 120.400 0.005 0.000 2.352 74 D HA 0.039 4.679 4.640 0.000 0.000 0.232 74 D C 1.343 177.645 176.300 0.003 0.000 1.055 74 D CA 0.784 54.786 54.000 0.004 0.000 0.891 74 D CB 0.316 41.119 40.800 0.005 0.000 0.897 74 D HN 0.444 nan 8.370 nan 0.000 0.529 75 G N -0.059 108.743 108.800 0.004 0.000 2.194 75 G HA2 -0.304 3.656 3.960 0.000 0.000 0.236 75 G HA3 -0.304 3.656 3.960 0.000 0.000 0.236 75 G C 0.369 175.273 174.900 0.007 0.000 0.987 75 G CA -0.090 45.012 45.100 0.003 0.000 0.635 75 G HN 0.486 nan 8.290 nan 0.000 0.520 76 R N -0.319 120.188 120.500 0.011 0.000 2.560 76 R HA 0.631 4.971 4.340 0.000 0.000 0.270 76 R C -0.081 176.231 176.300 0.021 0.000 1.074 76 R CA -0.266 55.845 56.100 0.018 0.000 1.140 76 R CB 1.474 31.787 30.300 0.021 0.000 1.073 76 R HN 0.124 nan 8.270 nan 0.000 0.527 77 V N 1.649 121.580 119.914 0.029 0.000 2.680 77 V HA 0.320 4.440 4.120 0.000 0.000 0.309 77 V C -0.406 175.716 176.094 0.046 0.000 1.052 77 V CA -0.962 61.358 62.300 0.032 0.000 0.908 77 V CB 2.136 33.978 31.823 0.031 0.000 1.001 77 V HN 0.416 nan 8.190 nan 0.000 0.431 78 V N 4.384 124.323 119.914 0.042 0.000 2.383 78 V HA 0.471 4.591 4.120 0.000 0.000 0.275 78 V C -0.160 175.967 176.094 0.056 0.000 1.036 78 V CA -0.356 61.974 62.300 0.049 0.000 0.889 78 V CB 1.490 33.329 31.823 0.027 0.000 0.985 78 V HN 0.611 nan 8.190 nan 0.000 0.459 79 V N 4.730 124.697 119.914 0.089 0.000 2.604 79 V HA 0.460 4.580 4.120 0.000 0.000 0.305 79 V C -0.099 176.062 176.094 0.112 0.000 1.043 79 V CA -1.083 61.275 62.300 0.096 0.000 0.888 79 V CB 2.121 34.011 31.823 0.111 0.000 0.995 79 V HN 0.864 nan 8.190 nan 0.000 0.429 80 K N 3.912 124.357 120.400 0.076 0.000 2.263 80 K HA 0.393 4.713 4.320 0.000 0.000 0.282 80 K C 0.336 176.995 176.600 0.098 0.000 1.089 80 K CA 0.003 56.327 56.287 0.063 0.000 0.907 80 K CB 0.596 33.113 32.500 0.029 0.000 1.148 80 K HN 0.838 nan 8.250 nan 0.000 0.470 81 S N 2.393 118.193 115.700 0.167 0.000 2.593 81 S HA 0.032 4.502 4.470 0.000 0.000 0.269 81 S C 1.012 175.673 174.600 0.102 0.000 1.334 81 S CA 0.014 58.315 58.200 0.169 0.000 1.015 81 S CB 1.217 64.590 63.200 0.288 0.000 0.912 81 S HN 0.700 nan 8.310 nan 0.000 0.541 82 S N 0.333 116.077 115.700 0.074 0.000 2.515 82 S HA -0.100 4.370 4.470 0.000 0.000 0.231 82 S C 1.747 176.380 174.600 0.054 0.000 0.987 82 S CA 0.791 59.021 58.200 0.051 0.000 0.936 82 S CB -1.429 61.792 63.200 0.035 0.000 0.766 82 S HN 1.034 nan 8.310 nan 0.000 0.528 83 T N -2.443 112.158 114.554 0.078 0.000 3.007 83 T HA 0.405 4.755 4.350 0.000 0.000 0.270 83 T C 1.609 176.354 174.700 0.075 0.000 1.107 83 T CA 1.265 63.414 62.100 0.081 0.000 1.118 83 T CB -0.435 68.497 68.868 0.107 0.000 0.889 83 T HN 0.953 nan 8.240 nan 0.000 0.506 84 G N 1.284 110.126 108.800 0.071 0.000 3.151 84 G HA2 -0.043 3.917 3.960 0.000 0.000 0.197 84 G HA3 -0.043 3.917 3.960 0.000 0.000 0.197 84 G C -2.497 172.398 174.900 -0.008 0.000 1.682 84 G CA -0.341 44.777 45.100 0.029 0.000 1.205 84 G HN 0.617 nan 8.290 nan 0.000 0.510 85 P HA 0.465 nan 4.420 nan 0.000 0.274 85 P C -0.557 176.537 177.300 -0.343 0.000 1.256 85 P CA 0.050 62.997 63.100 -0.255 0.000 0.795 85 P CB 0.590 32.015 31.700 -0.459 0.000 1.038 86 K N 0.634 120.773 120.400 -0.437 0.000 2.138 86 K HA 0.589 4.909 4.320 0.000 0.000 0.263 86 K C -0.767 175.503 176.600 -0.550 0.000 0.965 86 K CA -0.317 55.789 56.287 -0.300 0.000 0.868 86 K CB 0.863 33.278 32.500 -0.142 0.000 1.083 86 K HN 0.330 nan 8.250 nan 0.000 0.443 87 F N 0.264 120.217 119.950 0.004 0.000 2.576 87 F HA 0.308 4.835 4.527 0.000 0.000 0.313 87 F C -0.243 175.560 175.800 0.005 0.000 1.078 87 F CA -1.174 56.829 58.000 0.004 0.000 0.921 87 F CB 1.624 40.627 39.000 0.005 0.000 1.232 87 F HN 0.035 nan 8.300 nan 0.000 0.459 88 V N 3.877 123.906 119.914 0.190 0.000 2.364 88 V HA 0.582 4.702 4.120 0.000 0.000 0.272 88 V C -0.284 175.879 176.094 0.114 0.000 1.036 88 V CA -0.593 61.776 62.300 0.115 0.000 0.880 88 V CB 0.909 32.775 31.823 0.071 0.000 0.991 88 V HN 0.621 nan 8.190 nan 0.000 0.460 89 V N 2.389 122.354 119.914 0.084 0.000 3.074 89 V HA 0.717 4.837 4.120 0.000 0.000 0.314 89 V C -0.315 175.799 176.094 0.033 0.000 1.117 89 V CA -1.082 61.250 62.300 0.053 0.000 1.014 89 V CB 2.352 34.200 31.823 0.041 0.000 1.057 89 V HN 0.630 nan 8.190 nan 0.000 0.438 90 N N 1.670 120.383 118.700 0.021 0.000 2.513 90 N HA 0.472 5.212 4.740 0.000 0.000 0.274 90 N C 0.207 175.726 175.510 0.014 0.000 1.189 90 N CA 0.186 53.245 53.050 0.014 0.000 0.975 90 N CB 1.639 40.131 38.487 0.009 0.000 1.157 90 N HN 1.093 nan 8.380 nan 0.000 0.465 91 T N -2.122 112.436 114.554 0.007 0.000 2.824 91 T HA 0.596 4.946 4.350 0.000 0.000 0.277 91 T C 0.478 175.174 174.700 -0.007 0.000 0.975 91 T CA -0.739 61.363 62.100 0.004 0.000 0.966 91 T CB 0.858 69.724 68.868 -0.004 0.000 1.054 91 T HN 0.490 nan 8.240 nan 0.000 0.533 92 S N -0.550 115.141 115.700 -0.015 0.000 2.651 92 S HA 0.294 4.764 4.470 0.000 0.000 0.279 92 S C 0.843 175.349 174.600 -0.156 0.000 1.148 92 S CA -0.569 57.588 58.200 -0.072 0.000 0.837 92 S CB 1.720 64.940 63.200 0.032 0.000 1.138 92 S HN 0.962 nan 8.310 nan 0.000 0.478 93 Q N -0.096 119.489 119.800 -0.359 0.000 2.369 93 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 93 Q C 0.506 176.319 176.000 -0.311 0.000 0.963 93 Q CA 1.246 56.840 55.803 -0.347 0.000 0.894 93 Q CB -0.814 27.677 28.738 -0.411 0.000 0.965 93 Q HN 0.801 nan 8.270 nan 0.000 0.475 94 Y N 0.932 121.231 120.300 -0.003 0.000 2.574 94 Y HA 0.021 4.571 4.550 -0.000 0.000 0.294 94 Y C 1.627 177.526 175.900 -0.002 0.000 1.142 94 Y CA 0.182 58.281 58.100 -0.003 0.000 1.314 94 Y CB -0.272 38.186 38.460 -0.004 0.000 0.991 94 Y HN 0.150 nan 8.280 nan 0.000 0.555 95 I N -0.555 120.066 120.570 0.086 0.000 3.001 95 I HA -0.256 3.914 4.170 0.000 0.000 0.268 95 I C 0.924 177.061 176.117 0.034 0.000 1.267 95 I CA 0.437 61.770 61.300 0.054 0.000 1.472 95 I CB -0.361 37.655 38.000 0.026 0.000 1.089 95 I HN 0.276 nan 8.210 nan 0.000 0.468 96 N N 1.222 119.934 118.700 0.021 0.000 1.758 96 N HA -0.359 4.381 4.740 0.000 0.000 0.152 96 N C 0.981 176.492 175.510 0.000 0.000 0.558 96 N CA 2.415 55.471 53.050 0.010 0.000 1.229 96 N CB -0.812 37.692 38.487 0.029 0.000 1.337 96 N HN 0.415 nan 8.380 nan 0.000 0.432 97 E N 0.950 121.154 120.200 0.007 0.000 2.490 97 E HA 0.138 4.488 4.350 0.000 0.000 0.209 97 E C -0.410 176.193 176.600 0.006 0.000 0.971 97 E CA -0.242 56.160 56.400 0.003 0.000 0.988 97 E CB 0.386 30.088 29.700 0.004 0.000 1.029 97 E HN 0.272 nan 8.360 nan 0.000 0.496 98 E N 2.358 122.565 120.200 0.010 0.000 2.508 98 E HA -0.085 4.265 4.350 0.000 0.000 0.266 98 E C -0.103 176.503 176.600 0.009 0.000 1.010 98 E CA 0.615 57.022 56.400 0.011 0.000 0.955 98 E CB 0.447 30.157 29.700 0.016 0.000 0.946 98 E HN 0.293 nan 8.360 nan 0.000 0.454 99 E N 2.050 122.255 120.200 0.008 0.000 2.204 99 E HA 0.444 4.794 4.350 0.000 0.000 0.276 99 E C -0.586 176.020 176.600 0.009 0.000 0.974 99 E CA -0.648 55.756 56.400 0.007 0.000 0.815 99 E CB 0.885 30.588 29.700 0.006 0.000 1.119 99 E HN 0.240 nan 8.360 nan 0.000 0.393 100 L N 3.428 124.656 121.223 0.009 0.000 2.275 100 L HA 0.462 4.802 4.340 0.000 0.000 0.288 100 L C -0.078 176.798 176.870 0.010 0.000 1.046 100 L CA -0.606 54.240 54.840 0.011 0.000 0.805 100 L CB 0.697 42.763 42.059 0.012 0.000 1.193 100 L HN 0.690 nan 8.230 nan 0.000 0.426 101 K N 2.486 122.892 120.400 0.011 0.000 2.512 101 K HA 0.644 4.964 4.320 0.000 0.000 0.263 101 K C -2.951 173.655 176.600 0.011 0.000 0.966 101 K CA -2.276 54.017 56.287 0.010 0.000 0.851 101 K CB 1.281 33.786 32.500 0.008 0.000 1.395 101 K HN 0.054 nan 8.250 nan 0.000 0.440 102 P HA -0.075 nan 4.420 nan 0.000 0.261 102 P C 0.620 177.926 177.300 0.011 0.000 1.165 102 P CA 1.772 64.879 63.100 0.011 0.000 0.759 102 P CB 0.264 31.970 31.700 0.009 0.000 0.772 103 G N 1.728 110.535 108.800 0.012 0.000 2.195 103 G HA2 -0.178 3.782 3.960 0.000 0.000 0.246 103 G HA3 -0.178 3.782 3.960 0.000 0.000 0.246 103 G C 0.413 175.321 174.900 0.013 0.000 0.984 103 G CA -0.050 45.057 45.100 0.012 0.000 0.633 103 G HN 0.855 nan 8.290 nan 0.000 0.525 104 A N 0.304 123.133 122.820 0.014 0.000 2.440 104 A HA 0.659 4.979 4.320 0.000 0.000 0.251 104 A C 0.693 178.288 177.584 0.018 0.000 1.089 104 A CA 0.545 52.591 52.037 0.015 0.000 0.779 104 A CB 0.234 19.243 19.000 0.015 0.000 1.022 104 A HN 0.698 nan 8.150 nan 0.000 0.492 105 R N 1.687 122.197 120.500 0.016 0.000 2.265 105 R HA 0.465 4.805 4.340 0.000 0.000 0.314 105 R C -0.464 175.847 176.300 0.019 0.000 1.053 105 R CA -0.127 55.984 56.100 0.018 0.000 0.931 105 R CB 0.464 30.773 30.300 0.015 0.000 1.024 105 R HN 0.734 nan 8.270 nan 0.000 0.457 106 V N 0.767 120.694 119.914 0.021 0.000 3.001 106 V HA 0.906 5.026 4.120 0.000 0.000 0.314 106 V C -0.692 175.413 176.094 0.018 0.000 1.099 106 V CA -1.138 61.174 62.300 0.021 0.000 0.989 106 V CB 1.864 33.703 31.823 0.025 0.000 1.040 106 V HN 0.839 nan 8.190 nan 0.000 0.434 107 A N 3.713 126.542 122.820 0.015 0.000 2.318 107 A HA 0.893 5.213 4.320 0.000 0.000 0.324 107 A C -0.673 176.913 177.584 0.005 0.000 1.170 107 A CA -0.716 51.325 52.037 0.007 0.000 0.810 107 A CB 0.793 19.796 19.000 0.004 0.000 1.198 107 A HN 0.970 nan 8.150 nan 0.000 0.484 108 L N 2.389 123.607 121.223 -0.009 0.000 2.334 108 L HA 0.417 4.757 4.340 0.000 0.000 0.276 108 L C 0.555 177.403 176.870 -0.036 0.000 1.014 108 L CA -1.019 53.807 54.840 -0.023 0.000 0.815 108 L CB 1.412 43.442 42.059 -0.048 0.000 1.268 108 L HN 0.806 nan 8.230 nan 0.000 0.428 109 N N 2.210 120.891 118.700 -0.032 0.000 2.412 109 N HA -0.092 4.648 4.740 0.000 0.000 0.258 109 N C 0.672 176.143 175.510 -0.065 0.000 1.236 109 N CA 0.422 53.448 53.050 -0.041 0.000 0.882 109 N CB 1.275 39.749 38.487 -0.022 0.000 1.066 109 N HN 0.775 nan 8.380 nan 0.000 0.465 110 Q N 2.391 122.154 119.800 -0.061 0.000 2.124 110 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 110 Q C 1.003 176.953 176.000 -0.083 0.000 0.977 110 Q CA 1.392 57.153 55.803 -0.071 0.000 0.850 110 Q CB 0.247 28.954 28.738 -0.052 0.000 0.901 110 Q HN 0.645 nan 8.270 nan 0.000 0.429 111 Q N -0.772 118.988 119.800 -0.066 0.000 2.123 111 Q HA -0.051 4.289 4.340 0.000 0.000 0.196 111 Q C 2.084 178.039 176.000 -0.074 0.000 0.958 111 Q CA 1.902 57.668 55.803 -0.061 0.000 0.841 111 Q CB -0.072 28.642 28.738 -0.039 0.000 0.915 111 Q HN 0.566 nan 8.270 nan 0.000 0.455 112 T N -2.520 111.995 114.554 -0.066 0.000 3.044 112 T HA 0.224 4.574 4.350 0.000 0.000 0.250 112 T C 1.166 175.809 174.700 -0.095 0.000 1.081 112 T CA -0.050 62.014 62.100 -0.061 0.000 1.040 112 T CB 0.140 68.993 68.868 -0.024 0.000 0.962 112 T HN 0.247 nan 8.240 nan 0.000 0.506 113 L N -0.576 120.570 121.223 -0.128 0.000 4.813 113 L HA -0.210 4.130 4.340 0.000 0.000 0.434 113 L C 0.958 177.785 176.870 -0.072 0.000 1.106 113 L CA 0.096 54.840 54.840 -0.161 0.000 0.991 113 L CB -2.623 39.242 42.059 -0.325 0.000 2.005 113 L HN 0.591 nan 8.230 nan 0.000 0.817 114 A N 0.664 123.465 122.820 -0.033 0.000 2.540 114 A HA 0.379 4.699 4.320 0.000 0.000 0.239 114 A C 0.490 178.085 177.584 0.017 0.000 1.061 114 A CA -0.023 52.017 52.037 0.005 0.000 0.758 114 A CB 0.015 19.032 19.000 0.028 0.000 0.991 114 A HN 0.286 nan 8.150 nan 0.000 0.502 115 I N 3.133 123.718 120.570 0.026 0.000 2.587 115 I HA 0.043 4.213 4.170 0.000 0.000 0.284 115 I C 1.353 177.508 176.117 0.064 0.000 1.134 115 I CA 0.142 61.463 61.300 0.035 0.000 1.410 115 I CB 0.724 38.743 38.000 0.031 0.000 1.392 115 I HN 0.618 nan 8.210 nan 0.000 0.545 116 V N 1.845 121.801 119.914 0.070 0.000 3.379 116 V HA 0.336 4.456 4.120 0.000 0.000 0.249 116 V C 0.544 176.699 176.094 0.102 0.000 1.184 116 V CA 0.261 62.634 62.300 0.121 0.000 1.106 116 V CB -0.477 31.392 31.823 0.077 0.000 0.826 116 V HN 0.804 nan 8.190 nan 0.000 0.465 117 N N -0.843 117.891 118.700 0.057 0.000 2.416 117 N HA 0.661 5.401 4.740 0.000 0.000 0.276 117 N C -1.707 173.822 175.510 0.033 0.000 1.261 117 N CA -0.665 52.413 53.050 0.046 0.000 0.790 117 N CB 2.976 41.481 38.487 0.031 0.000 1.554 117 N HN 0.015 nan 8.380 nan 0.000 0.481 118 V N 1.950 121.881 119.914 0.029 0.000 2.427 118 V HA 0.404 4.524 4.120 0.000 0.000 0.286 118 V C -0.108 175.998 176.094 0.019 0.000 1.034 118 V CA -0.578 61.735 62.300 0.022 0.000 0.893 118 V CB 1.040 32.875 31.823 0.020 0.000 0.982 118 V HN 0.431 nan 8.190 nan 0.000 0.452 119 L N 6.686 127.919 121.223 0.016 0.000 2.360 119 L HA 0.544 4.884 4.340 0.000 0.000 0.271 119 L C -1.590 175.287 176.870 0.012 0.000 1.057 119 L CA -1.615 53.233 54.840 0.013 0.000 0.803 119 L CB 1.527 43.592 42.059 0.011 0.000 1.207 119 L HN 0.500 nan 8.230 nan 0.000 0.445 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.105 63.100 0.009 0.000 0.800 120 P CB 0.000 31.705 31.700 0.008 0.000 0.726