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 1mg3_1_O DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.233 176.300 -0.112 0.000 2.045 1 D CA 0.000 53.947 54.000 -0.089 0.000 0.868 1 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 2 K N 0.189 120.472 120.400 -0.195 0.000 2.440 2 K HA 0.719 5.039 4.320 0.000 0.000 0.207 2 K C -0.213 176.168 176.600 -0.365 0.000 1.112 2 K CA 0.405 56.537 56.287 -0.260 0.000 1.036 2 K CB 2.596 34.859 32.500 -0.396 0.000 0.935 2 K HN 0.170 nan 8.250 nan 0.000 0.564 3 A N 1.156 123.752 122.820 -0.373 0.000 2.583 3 A HA 0.394 4.714 4.320 0.000 0.000 0.298 3 A C -0.450 176.939 177.584 -0.324 0.000 1.055 3 A CA -0.630 51.144 52.037 -0.439 0.000 0.714 3 A CB 0.870 19.367 19.000 -0.838 0.000 1.277 3 A HN 0.065 nan 8.150 nan 0.000 0.406 4 T N -1.185 113.216 114.554 -0.256 0.000 2.912 4 T HA 0.733 5.083 4.350 0.000 0.000 0.280 4 T C -0.467 174.112 174.700 -0.202 0.000 0.989 4 T CA -0.433 61.554 62.100 -0.188 0.000 0.995 4 T CB 0.770 69.558 68.868 -0.132 0.000 1.077 4 T HN 0.622 nan 8.240 nan 0.000 0.531 5 I N 3.076 123.550 120.570 -0.160 0.000 2.428 5 I HA 0.350 4.520 4.170 0.000 0.000 0.279 5 I C -1.754 174.273 176.117 -0.151 0.000 1.040 5 I CA -2.446 58.749 61.300 -0.176 0.000 1.171 5 I CB 1.233 39.162 38.000 -0.118 0.000 1.312 5 I HN 0.476 nan 8.210 nan 0.000 0.470 6 P HA -0.138 nan 4.420 nan 0.000 0.218 6 P C -0.329 176.897 177.300 -0.124 0.000 1.154 6 P CA 1.418 64.436 63.100 -0.136 0.000 0.872 6 P CB 0.246 31.863 31.700 -0.139 0.000 0.790 7 S N -1.725 113.907 115.700 -0.113 0.000 2.619 7 S HA 0.206 4.676 4.470 0.000 0.000 0.280 7 S C 0.119 174.740 174.600 0.035 0.000 1.150 7 S CA -0.556 57.631 58.200 -0.022 0.000 0.978 7 S CB 1.783 65.016 63.200 0.056 0.000 1.041 7 S HN -0.111 nan 8.310 nan 0.000 0.485 8 E N 1.228 121.476 120.200 0.081 0.000 2.427 8 E HA 0.122 4.472 4.350 0.000 0.000 0.196 8 E C 0.069 176.808 176.600 0.231 0.000 1.028 8 E CA 0.540 57.033 56.400 0.155 0.000 0.864 8 E CB 0.265 30.013 29.700 0.080 0.000 0.813 8 E HN 0.412 nan 8.360 nan 0.000 0.514 9 S N 0.663 116.493 115.700 0.217 0.000 2.568 9 S HA 0.504 4.974 4.470 0.000 0.000 0.302 9 S C -2.550 172.233 174.600 0.304 0.000 1.082 9 S CA -1.567 56.761 58.200 0.214 0.000 1.009 9 S CB 1.731 65.012 63.200 0.136 0.000 1.069 9 S HN -0.148 nan 8.310 nan 0.000 0.500 10 P HA 0.349 nan 4.420 nan 0.000 0.269 10 P C -0.969 176.437 177.300 0.176 0.000 1.215 10 P CA -0.190 62.998 63.100 0.147 0.000 0.780 10 P CB 0.226 31.956 31.700 0.050 0.000 0.898 11 F N -0.627 119.386 119.950 0.106 0.000 2.640 11 F HA 0.833 5.360 4.527 0.000 0.000 0.324 11 F C -0.267 175.574 175.800 0.068 0.000 1.077 11 F CA -2.098 55.944 58.000 0.070 0.000 0.965 11 F CB 0.318 39.348 39.000 0.050 0.000 1.351 11 F HN 0.267 nan 8.300 nan 0.000 0.487 12 A N 0.583 123.570 122.820 0.279 0.000 2.520 12 A HA 0.466 4.786 4.320 0.000 0.000 0.235 12 A C 1.271 178.965 177.584 0.183 0.000 1.065 12 A CA 0.154 52.291 52.037 0.167 0.000 0.764 12 A CB -0.297 18.792 19.000 0.148 0.000 1.002 12 A HN 1.478 nan 8.150 nan 0.000 0.502 13 A N 1.947 124.822 122.820 0.092 0.000 2.015 13 A HA 0.188 4.508 4.320 0.000 0.000 0.219 13 A C 2.279 179.936 177.584 0.121 0.000 1.163 13 A CA 2.037 54.126 52.037 0.086 0.000 0.646 13 A CB -0.803 18.229 19.000 0.053 0.000 0.806 13 A HN 1.665 nan 8.150 nan 0.000 0.448 14 A N 0.244 123.131 122.820 0.112 0.000 1.930 14 A HA -0.128 4.192 4.320 0.000 0.000 0.217 14 A C 1.652 179.301 177.584 0.108 0.000 1.175 14 A CA 1.341 53.434 52.037 0.093 0.000 0.627 14 A CB -0.447 18.596 19.000 0.071 0.000 0.815 14 A HN 0.623 nan 8.150 nan 0.000 0.443 15 E N 0.071 120.365 120.200 0.156 0.000 2.505 15 E HA 0.084 4.434 4.350 0.000 0.000 0.197 15 E C -0.659 176.020 176.600 0.131 0.000 1.111 15 E CA -0.236 56.235 56.400 0.119 0.000 0.887 15 E CB -0.118 29.645 29.700 0.105 0.000 0.913 15 E HN 0.369 nan 8.360 nan 0.000 0.517 16 V N 1.758 121.786 119.914 0.190 0.000 2.406 16 V HA 0.235 4.355 4.120 0.000 0.000 0.272 16 V C 0.506 176.653 176.094 0.089 0.000 1.043 16 V CA -0.826 61.587 62.300 0.189 0.000 0.915 16 V CB 1.085 33.034 31.823 0.211 0.000 0.988 16 V HN 0.146 nan 8.190 nan 0.000 0.466 17 A N 3.764 126.616 122.820 0.053 0.000 2.512 17 A HA 0.025 4.345 4.320 0.000 0.000 0.278 17 A C 0.450 178.051 177.584 0.030 0.000 1.128 17 A CA -0.175 51.877 52.037 0.026 0.000 0.818 17 A CB -0.636 18.369 19.000 0.008 0.000 1.044 17 A HN 0.836 nan 8.150 nan 0.000 0.526 18 D N 2.507 122.924 120.400 0.029 0.000 2.619 18 D HA 0.308 4.948 4.640 0.000 0.000 0.238 18 D C 1.134 177.444 176.300 0.016 0.000 1.158 18 D CA 1.850 55.866 54.000 0.025 0.000 1.251 18 D CB -0.266 40.548 40.800 0.023 0.000 1.134 18 D HN 0.826 nan 8.370 nan 0.000 0.487 19 G N -0.344 108.464 108.800 0.014 0.000 4.207 19 G HA2 0.262 4.222 3.960 0.000 0.000 0.222 19 G HA3 0.262 4.222 3.960 0.000 0.000 0.222 19 G C 0.047 174.949 174.900 0.004 0.000 0.850 19 G CA -0.035 45.070 45.100 0.007 0.000 1.149 19 G HN 0.573 nan 8.290 nan 0.000 0.751 20 A N 0.134 122.958 122.820 0.007 0.000 2.299 20 A HA 0.857 5.177 4.320 0.000 0.000 0.332 20 A C 0.262 177.838 177.584 -0.013 0.000 1.131 20 A CA -0.786 51.252 52.037 0.001 0.000 0.844 20 A CB 0.772 19.781 19.000 0.015 0.000 1.251 20 A HN 0.514 nan 8.150 nan 0.000 0.486 21 I N 1.404 121.956 120.570 -0.030 0.000 2.581 21 I HA 0.169 4.339 4.170 0.000 0.000 0.285 21 I C -0.677 175.383 176.117 -0.096 0.000 1.129 21 I CA 0.395 61.657 61.300 -0.064 0.000 1.397 21 I CB 0.172 38.123 38.000 -0.082 0.000 1.399 21 I HN 0.184 nan 8.210 nan 0.000 0.537 22 V N 7.551 127.409 119.914 -0.093 0.000 2.656 22 V HA 0.349 4.469 4.120 0.000 0.000 0.307 22 V C -0.179 175.837 176.094 -0.130 0.000 1.051 22 V CA -0.688 61.549 62.300 -0.105 0.000 0.893 22 V CB 2.385 34.191 31.823 -0.028 0.000 0.999 22 V HN 0.344 nan 8.190 nan 0.000 0.426 23 V N 3.749 123.537 119.914 -0.211 0.000 2.313 23 V HA 0.388 4.508 4.120 0.000 0.000 0.278 23 V C -0.380 175.758 176.094 0.072 0.000 1.017 23 V CA -0.680 61.544 62.300 -0.127 0.000 0.823 23 V CB 1.441 33.047 31.823 -0.362 0.000 1.010 23 V HN 0.815 nan 8.190 nan 0.000 0.443 24 D N 4.540 125.003 120.400 0.105 0.000 2.345 24 D HA 0.444 5.084 4.640 0.000 0.000 0.247 24 D C -0.168 176.248 176.300 0.194 0.000 1.108 24 D CA 0.220 54.300 54.000 0.134 0.000 0.894 24 D CB 1.828 42.679 40.800 0.085 0.000 1.203 24 D HN 0.351 nan 8.370 nan 0.000 0.430 25 I N 1.466 122.139 120.570 0.172 0.000 2.411 25 I HA 0.579 4.749 4.170 0.000 0.000 0.284 25 I C -0.137 175.988 176.117 0.014 0.000 1.012 25 I CA -0.480 60.874 61.300 0.089 0.000 1.119 25 I CB 1.441 39.499 38.000 0.096 0.000 1.261 25 I HN 0.299 nan 8.210 nan 0.000 0.448 26 A N 4.406 127.205 122.820 -0.035 0.000 2.599 26 A HA 0.717 5.037 4.320 0.000 0.000 0.290 26 A C -0.353 177.218 177.584 -0.022 0.000 1.101 26 A CA -0.747 51.290 52.037 0.001 0.000 0.674 26 A CB 1.281 20.302 19.000 0.034 0.000 1.277 26 A HN 0.499 nan 8.150 nan 0.000 0.419 27 K N 0.574 120.985 120.400 0.018 0.000 3.311 27 K HA -0.137 4.183 4.320 0.000 0.000 0.270 27 K C 0.283 176.879 176.600 -0.006 0.000 0.927 27 K CA 1.038 57.335 56.287 0.016 0.000 0.706 27 K CB -1.519 30.988 32.500 0.012 0.000 1.418 27 K HN 1.092 nan 8.250 nan 0.000 0.459 28 M N -1.756 117.838 119.600 -0.009 0.000 2.253 28 M HA -0.326 4.154 4.480 0.000 0.000 0.199 28 M C 0.078 176.292 176.300 -0.144 0.000 0.342 28 M CA 2.109 57.383 55.300 -0.043 0.000 0.417 28 M CB -2.199 30.456 32.600 0.093 0.000 1.338 28 M HN 0.595 nan 8.290 nan 0.000 0.920 29 K N -2.010 118.233 120.400 -0.263 0.000 2.607 29 K HA 0.544 4.864 4.320 0.000 0.000 0.287 29 K C -1.461 174.993 176.600 -0.243 0.000 0.996 29 K CA -0.971 55.172 56.287 -0.242 0.000 0.876 29 K CB 1.222 33.689 32.500 -0.056 0.000 1.496 29 K HN -0.097 nan 8.250 nan 0.000 0.415 30 Y N 2.475 122.775 120.300 -0.001 0.000 2.595 30 Y HA 0.140 4.690 4.550 0.000 0.000 0.347 30 Y C 1.023 176.967 175.900 0.074 0.000 1.025 30 Y CA -0.530 57.620 58.100 0.084 0.000 1.295 30 Y CB 0.921 39.472 38.460 0.151 0.000 1.147 30 Y HN 0.646 nan 8.280 nan 0.000 0.515 31 E N 1.140 121.452 120.200 0.188 0.000 2.253 31 E HA -0.166 4.184 4.350 0.000 0.000 0.202 31 E C 0.100 176.771 176.600 0.119 0.000 1.014 31 E CA 1.344 57.816 56.400 0.120 0.000 0.823 31 E CB -0.099 29.655 29.700 0.090 0.000 0.736 31 E HN 0.453 nan 8.360 nan 0.000 0.478 32 T N 2.448 117.095 114.554 0.155 0.000 3.331 32 T HA 0.165 4.515 4.350 0.000 0.000 0.381 32 T C -1.809 172.981 174.700 0.150 0.000 1.656 32 T CA -1.211 60.960 62.100 0.117 0.000 1.453 32 T CB 1.655 70.567 68.868 0.073 0.000 1.066 32 T HN 0.010 nan 8.240 nan 0.000 0.655 33 P HA -0.063 nan 4.420 nan 0.000 0.222 33 P C 0.346 177.691 177.300 0.075 0.000 1.147 33 P CA 0.959 64.121 63.100 0.103 0.000 0.790 33 P CB 0.602 32.350 31.700 0.081 0.000 0.780 34 E N -0.024 120.233 120.200 0.096 0.000 3.303 34 E HA 0.267 4.617 4.350 0.000 0.000 0.215 34 E C -0.654 176.044 176.600 0.162 0.000 1.181 34 E CA -0.541 55.922 56.400 0.106 0.000 0.998 34 E CB -0.077 29.701 29.700 0.130 0.000 1.312 34 E HN 0.077 nan 8.360 nan 0.000 0.412 35 L N 3.488 124.767 121.223 0.094 0.000 2.367 35 L HA 0.238 4.578 4.340 0.000 0.000 0.275 35 L C -0.350 176.520 176.870 0.001 0.000 1.129 35 L CA -0.030 54.847 54.840 0.061 0.000 0.839 35 L CB 0.444 42.483 42.059 -0.034 0.000 1.133 35 L HN 0.503 nan 8.230 nan 0.000 0.453 36 H N 4.272 123.302 119.070 -0.066 0.000 2.481 36 H HA 0.497 5.053 4.556 0.000 0.000 0.333 36 H C -0.464 174.814 175.328 -0.084 0.000 1.066 36 H CA -0.584 55.422 56.048 -0.071 0.000 1.209 36 H CB 1.923 31.657 29.762 -0.045 0.000 1.445 36 H HN 0.459 nan 8.280 nan 0.000 0.488 37 V N 0.447 120.342 119.914 -0.032 0.000 3.105 37 V HA 0.620 4.740 4.120 0.000 0.000 0.311 37 V C -0.877 175.205 176.094 -0.020 0.000 1.287 37 V CA -1.126 61.148 62.300 -0.043 0.000 1.066 37 V CB 2.304 34.060 31.823 -0.111 0.000 1.105 37 V HN 0.399 nan 8.190 nan 0.000 0.462 38 K N 0.368 120.767 120.400 -0.002 0.000 2.203 38 K HA 0.718 5.038 4.320 0.000 0.000 0.251 38 K C -0.904 175.721 176.600 0.041 0.000 0.944 38 K CA -0.763 55.536 56.287 0.019 0.000 0.829 38 K CB 1.903 34.415 32.500 0.019 0.000 1.125 38 K HN 0.686 nan 8.250 nan 0.000 0.430 39 V N 2.831 122.780 119.914 0.058 0.000 2.644 39 V HA 0.093 4.213 4.120 0.000 0.000 0.303 39 V C 1.473 177.607 176.094 0.067 0.000 1.058 39 V CA 1.986 64.336 62.300 0.082 0.000 1.228 39 V CB -0.307 31.558 31.823 0.069 0.000 0.861 39 V HN 1.033 nan 8.190 nan 0.000 0.484 40 G N 3.605 112.455 108.800 0.084 0.000 2.259 40 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 40 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 40 G C -0.006 174.930 174.900 0.060 0.000 1.001 40 G CA -0.026 45.108 45.100 0.056 0.000 0.627 40 G HN 0.654 nan 8.290 nan 0.000 0.501 41 D N 1.158 121.603 120.400 0.074 0.000 2.378 41 D HA 0.475 5.115 4.640 0.000 0.000 0.238 41 D C 0.253 176.616 176.300 0.106 0.000 1.180 41 D CA 0.947 54.983 54.000 0.061 0.000 0.895 41 D CB 0.844 41.661 40.800 0.028 0.000 1.192 41 D HN 0.086 nan 8.370 nan 0.000 0.438 42 T N 1.132 115.724 114.554 0.063 0.000 2.842 42 T HA 0.326 4.676 4.350 0.000 0.000 0.308 42 T C -0.145 174.576 174.700 0.035 0.000 1.041 42 T CA -0.628 61.514 62.100 0.070 0.000 0.964 42 T CB 0.816 69.698 68.868 0.023 0.000 0.972 42 T HN -0.020 nan 8.240 nan 0.000 0.460 43 V N 4.198 124.151 119.914 0.065 0.000 2.530 43 V HA 0.382 4.502 4.120 0.000 0.000 0.282 43 V C 0.572 176.555 176.094 -0.184 0.000 1.048 43 V CA -0.364 61.836 62.300 -0.167 0.000 0.997 43 V CB 1.157 32.786 31.823 -0.323 0.000 0.987 43 V HN 0.876 nan 8.190 nan 0.000 0.477 44 T N 5.059 119.473 114.554 -0.233 0.000 2.864 44 T HA 0.315 4.665 4.350 0.000 0.000 0.310 44 T C -0.474 174.186 174.700 -0.067 0.000 1.040 44 T CA -0.285 61.800 62.100 -0.025 0.000 0.977 44 T CB 0.341 69.260 68.868 0.085 0.000 0.976 44 T HN 0.581 nan 8.240 nan 0.000 0.459 45 W N 3.722 125.094 121.300 0.120 0.000 2.261 45 W HA 0.540 5.200 4.660 -0.000 0.000 0.323 45 W C -0.152 176.411 176.519 0.073 0.000 1.243 45 W CA -0.827 56.593 57.345 0.125 0.000 1.210 45 W CB 0.550 30.113 29.460 0.170 0.000 1.149 45 W HN 0.431 nan 8.180 nan 0.000 0.562 46 I N 3.205 123.933 120.570 0.264 0.000 2.534 46 I HA 0.064 4.234 4.170 0.000 0.000 0.288 46 I C -0.173 176.042 176.117 0.164 0.000 1.077 46 I CA -0.842 60.546 61.300 0.146 0.000 1.051 46 I CB 1.884 39.932 38.000 0.080 0.000 1.234 46 I HN 0.229 nan 8.210 nan 0.000 0.425 47 N N 4.979 123.762 118.700 0.139 0.000 2.414 47 N HA 0.238 4.978 4.740 0.000 0.000 0.256 47 N C 0.263 175.838 175.510 0.108 0.000 1.029 47 N CA -0.298 52.841 53.050 0.149 0.000 0.948 47 N CB 0.882 39.475 38.487 0.177 0.000 1.102 47 N HN 0.379 nan 8.380 nan 0.000 0.496 48 R N 1.251 121.810 120.500 0.099 0.000 2.388 48 R HA 0.173 4.513 4.340 0.000 0.000 0.247 48 R C -0.300 176.044 176.300 0.074 0.000 0.931 48 R CA 0.010 56.155 56.100 0.075 0.000 1.082 48 R CB -0.091 30.247 30.300 0.063 0.000 1.135 48 R HN 0.742 nan 8.270 nan 0.000 0.525 49 E N -2.102 118.157 120.200 0.099 0.000 2.369 49 E HA 0.531 4.881 4.350 0.000 0.000 0.270 49 E C -0.037 176.609 176.600 0.077 0.000 0.909 49 E CA -0.573 55.880 56.400 0.090 0.000 0.775 49 E CB 1.455 31.221 29.700 0.110 0.000 1.270 49 E HN -0.104 nan 8.360 nan 0.000 0.445 50 A N 2.238 125.087 122.820 0.048 0.000 1.978 50 A HA -0.131 4.189 4.320 0.000 0.000 0.220 50 A C 1.271 178.854 177.584 -0.002 0.000 1.170 50 A CA 1.290 53.341 52.037 0.023 0.000 0.636 50 A CB -0.558 18.452 19.000 0.017 0.000 0.810 50 A HN 0.662 nan 8.150 nan 0.000 0.448 51 M N 1.105 120.703 119.600 -0.003 0.000 2.307 51 M HA 0.256 4.736 4.480 0.000 0.000 0.346 51 M C -2.728 173.405 176.300 -0.278 0.000 1.552 51 M CA -2.640 52.599 55.300 -0.102 0.000 1.116 51 M CB 0.068 32.629 32.600 -0.065 0.000 1.889 51 M HN -0.128 nan 8.290 nan 0.000 0.460 52 P HA 0.136 nan 4.420 nan 0.000 0.268 52 P C -1.273 175.727 177.300 -0.500 0.000 1.205 52 P CA 0.429 63.380 63.100 -0.249 0.000 0.771 52 P CB 0.483 32.090 31.700 -0.155 0.000 0.858 53 H N 1.373 120.424 119.070 -0.032 0.000 3.016 53 H HA 0.423 4.979 4.556 0.000 0.000 0.362 53 H C -0.222 175.054 175.328 -0.086 0.000 1.233 53 H CA -0.416 55.594 56.048 -0.063 0.000 1.124 53 H CB 2.361 32.109 29.762 -0.022 0.000 1.850 53 H HN 0.509 nan 8.280 nan 0.000 0.549 54 N N -0.375 118.343 118.700 0.029 0.000 3.204 54 N HA 0.370 5.110 4.740 0.000 0.000 0.285 54 N C -1.225 174.216 175.510 -0.115 0.000 1.536 54 N CA -0.554 52.429 53.050 -0.112 0.000 0.832 54 N CB 1.812 40.179 38.487 -0.200 0.000 1.645 54 N HN 0.322 nan 8.380 nan 0.000 0.586 55 V N -2.791 116.931 119.914 -0.319 0.000 2.680 55 V HA 0.654 4.774 4.120 0.000 0.000 0.309 55 V C -0.771 175.155 176.094 -0.279 0.000 1.052 55 V CA -0.622 61.427 62.300 -0.418 0.000 0.908 55 V CB 1.311 32.529 31.823 -1.008 0.000 1.001 55 V HN 0.984 nan 8.190 nan 0.000 0.431 56 H N 3.754 122.536 119.070 -0.481 0.000 3.108 56 H HA 0.630 5.186 4.556 -0.000 0.000 0.329 56 H C -2.137 172.960 175.328 -0.385 0.000 0.978 56 H CA -0.857 54.960 56.048 -0.384 0.000 1.413 56 H CB 1.398 30.833 29.762 -0.545 0.000 1.670 56 H HN 0.636 nan 8.280 nan 0.000 0.512 57 F N 5.455 125.532 119.950 0.212 0.000 2.415 57 F HA 0.217 4.745 4.527 0.000 0.000 0.348 57 F C 0.637 176.611 175.800 0.290 0.000 1.119 57 F CA -0.779 57.349 58.000 0.214 0.000 1.069 57 F CB 1.139 40.212 39.000 0.122 0.000 1.124 57 F HN 0.309 nan 8.300 nan 0.000 0.472 58 V N 0.968 121.115 119.914 0.388 0.000 3.566 58 V HA 0.564 4.684 4.120 0.000 0.000 0.301 58 V C 0.622 176.860 176.094 0.241 0.000 1.105 58 V CA -1.151 61.338 62.300 0.315 0.000 1.142 58 V CB -0.115 31.829 31.823 0.203 0.000 1.107 58 V HN 0.929 nan 8.190 nan 0.000 0.481 59 A N 1.336 124.260 122.820 0.173 0.000 2.407 59 A HA 0.579 4.899 4.320 0.000 0.000 0.248 59 A C 1.484 179.134 177.584 0.110 0.000 1.082 59 A CA 0.399 52.506 52.037 0.117 0.000 0.785 59 A CB -0.291 18.759 19.000 0.084 0.000 1.020 59 A HN 2.783 nan 8.150 nan 0.000 0.489 60 G N 0.474 109.327 108.800 0.089 0.000 2.213 60 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 60 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 60 G C 0.809 175.782 174.900 0.120 0.000 0.991 60 G CA 0.578 45.731 45.100 0.089 0.000 0.629 60 G HN 1.071 nan 8.290 nan 0.000 0.517 61 V N 1.163 121.169 119.914 0.154 0.000 2.320 61 V HA 0.169 4.289 4.120 0.000 0.000 0.219 61 V C 2.682 178.831 176.094 0.091 0.000 1.055 61 V CA 1.790 64.225 62.300 0.226 0.000 1.054 61 V CB -0.794 31.239 31.823 0.350 0.000 0.671 61 V HN 0.267 nan 8.190 nan 0.000 0.474 62 L N -0.308 120.872 121.223 -0.072 0.000 2.217 62 L HA 0.238 4.578 4.340 0.000 0.000 0.211 62 L C 0.976 177.721 176.870 -0.208 0.000 1.107 62 L CA 1.104 55.745 54.840 -0.333 0.000 0.783 62 L CB -0.553 41.186 42.059 -0.533 0.000 0.919 62 L HN 0.602 nan 8.230 nan 0.000 0.442 63 G N -1.797 106.945 108.800 -0.096 0.000 2.600 63 G HA2 0.217 4.177 3.960 0.000 0.000 0.293 63 G HA3 0.217 4.177 3.960 0.000 0.000 0.293 63 G C -0.327 174.566 174.900 -0.012 0.000 1.408 63 G CA -0.359 44.703 45.100 -0.063 0.000 0.782 63 G HN -0.209 nan 8.290 nan 0.000 0.482 64 E N -0.211 119.985 120.200 -0.007 0.000 2.204 64 E HA 0.153 4.503 4.350 0.000 0.000 0.194 64 E C 1.448 178.058 176.600 0.016 0.000 0.989 64 E CA 1.222 57.629 56.400 0.012 0.000 0.824 64 E CB -0.122 29.583 29.700 0.008 0.000 0.756 64 E HN 0.767 nan 8.360 nan 0.000 0.477 65 A N 0.501 123.321 122.820 0.000 0.000 2.269 65 A HA 0.669 4.989 4.320 0.000 0.000 0.302 65 A C 0.186 177.775 177.584 0.008 0.000 1.266 65 A CA 0.053 52.091 52.037 0.001 0.000 0.894 65 A CB 0.266 19.257 19.000 -0.015 0.000 1.147 65 A HN 0.289 nan 8.150 nan 0.000 0.537 66 A N 2.487 125.330 122.820 0.038 0.000 2.586 66 A HA 0.357 4.677 4.320 0.000 0.000 0.231 66 A C 0.189 177.785 177.584 0.021 0.000 1.055 66 A CA 0.213 52.295 52.037 0.075 0.000 0.756 66 A CB -0.009 19.060 19.000 0.115 0.000 0.988 66 A HN 1.222 nan 8.150 nan 0.000 0.509 67 L N 1.594 122.853 121.223 0.061 0.000 2.282 67 L HA 0.494 4.834 4.340 0.000 0.000 0.288 67 L C -0.047 176.781 176.870 -0.071 0.000 1.033 67 L CA -0.355 54.485 54.840 -0.001 0.000 0.807 67 L CB 1.053 43.107 42.059 -0.008 0.000 1.209 67 L HN 0.772 nan 8.230 nan 0.000 0.423 68 K N 4.579 124.863 120.400 -0.192 0.000 3.022 68 K HA 0.290 4.611 4.320 0.000 0.000 0.178 68 K C 0.231 176.671 176.600 -0.267 0.000 1.089 68 K CA -0.464 55.612 56.287 -0.351 0.000 0.916 68 K CB 1.220 33.460 32.500 -0.434 0.000 1.159 68 K HN 0.775 nan 8.250 nan 0.000 0.592 69 G N 3.045 111.675 108.800 -0.283 0.000 2.583 69 G HA2 -0.055 3.905 3.960 0.000 0.000 0.230 69 G HA3 -0.055 3.905 3.960 0.000 0.000 0.230 69 G C -1.983 172.647 174.900 -0.451 0.000 1.249 69 G CA -0.627 44.168 45.100 -0.509 0.000 0.857 69 G HN 0.165 nan 8.290 nan 0.000 0.569 70 P HA 0.052 nan 4.420 nan 0.000 0.269 70 P C -0.046 177.108 177.300 -0.243 0.000 1.215 70 P CA -0.165 62.784 63.100 -0.252 0.000 0.780 70 P CB 0.638 32.257 31.700 -0.135 0.000 0.898 71 M N 2.536 122.043 119.600 -0.156 0.000 2.220 71 M HA 0.215 4.695 4.480 0.000 0.000 0.343 71 M C 0.622 176.873 176.300 -0.081 0.000 1.470 71 M CA 0.306 55.531 55.300 -0.126 0.000 1.161 71 M CB -0.576 31.953 32.600 -0.119 0.000 1.737 71 M HN 0.369 nan 8.290 nan 0.000 0.464 72 M N 2.686 122.253 119.600 -0.054 0.000 2.228 72 M HA 0.260 4.740 4.480 0.000 0.000 0.326 72 M C 0.385 176.685 176.300 -0.001 0.000 1.122 72 M CA 0.445 55.738 55.300 -0.012 0.000 1.161 72 M CB 0.816 33.433 32.600 0.028 0.000 1.437 72 M HN 0.452 nan 8.290 nan 0.000 0.465 73 K N 0.399 120.802 120.400 0.005 0.000 2.352 73 K HA 0.384 4.704 4.320 0.000 0.000 0.240 73 K C -0.862 175.755 176.600 0.027 0.000 1.017 73 K CA -1.100 55.191 56.287 0.008 0.000 0.851 73 K CB 1.608 34.109 32.500 0.001 0.000 1.261 73 K HN 0.429 nan 8.250 nan 0.000 0.451 74 K N 2.122 122.541 120.400 0.031 0.000 2.511 74 K HA -0.182 4.138 4.320 0.000 0.000 0.277 74 K C -0.584 176.037 176.600 0.034 0.000 1.025 74 K CA 1.023 57.335 56.287 0.041 0.000 1.112 74 K CB 0.141 32.663 32.500 0.035 0.000 0.859 74 K HN 0.491 nan 8.250 nan 0.000 0.485 75 E N 1.291 121.515 120.200 0.039 0.000 2.868 75 E HA -0.233 4.117 4.350 0.000 0.000 0.278 75 E C -1.052 175.555 176.600 0.011 0.000 1.009 75 E CA 1.006 57.425 56.400 0.031 0.000 0.856 75 E CB -1.357 28.363 29.700 0.034 0.000 1.428 75 E HN 0.724 nan 8.360 nan 0.000 0.423 76 Q N -0.842 118.955 119.800 -0.004 0.000 2.342 76 Q HA 0.769 5.109 4.340 0.000 0.000 0.267 76 Q C -0.062 175.857 176.000 -0.135 0.000 1.038 76 Q CA -0.047 55.719 55.803 -0.061 0.000 0.832 76 Q CB 2.347 31.068 28.738 -0.028 0.000 1.323 76 Q HN 0.192 nan 8.270 nan 0.000 0.448 77 A N 1.861 124.436 122.820 -0.408 0.000 2.637 77 A HA 0.841 5.162 4.320 0.000 0.000 0.258 77 A C -1.630 175.667 177.584 -0.477 0.000 1.250 77 A CA -0.412 51.300 52.037 -0.543 0.000 0.931 77 A CB 1.254 19.686 19.000 -0.948 0.000 1.488 77 A HN 0.725 nan 8.150 nan 0.000 0.464 78 Y N -0.884 119.170 120.300 -0.409 0.000 2.276 78 Y HA 0.412 4.962 4.550 0.000 0.000 0.321 78 Y C -0.939 175.135 175.900 0.290 0.000 1.375 78 Y CA -0.252 57.858 58.100 0.017 0.000 1.347 78 Y CB 0.389 38.876 38.460 0.044 0.000 1.287 78 Y HN 0.741 nan 8.280 nan 0.000 0.433 79 S N 5.521 121.133 115.700 -0.146 0.000 2.689 79 S HA 0.896 5.366 4.470 0.000 0.000 0.306 79 S C -1.372 173.109 174.600 -0.199 0.000 1.104 79 S CA -0.959 57.251 58.200 0.016 0.000 0.973 79 S CB 2.013 65.280 63.200 0.112 0.000 1.121 79 S HN 0.579 nan 8.310 nan 0.000 0.523 80 L N 1.088 122.337 121.223 0.043 0.000 2.493 80 L HA 0.432 4.772 4.340 0.000 0.000 0.265 80 L C -0.972 175.837 176.870 -0.102 0.000 0.954 80 L CA -0.536 54.240 54.840 -0.106 0.000 0.844 80 L CB 2.505 44.508 42.059 -0.094 0.000 1.302 80 L HN 0.560 nan 8.230 nan 0.000 0.405 81 T N 2.658 117.090 114.554 -0.205 0.000 2.910 81 T HA 0.432 4.782 4.350 0.000 0.000 0.323 81 T C -0.232 174.371 174.700 -0.162 0.000 1.091 81 T CA -0.299 61.749 62.100 -0.087 0.000 0.960 81 T CB -0.348 68.475 68.868 -0.075 0.000 1.024 81 T HN 0.075 nan 8.240 nan 0.000 0.509 82 F N 2.766 122.676 119.950 -0.067 0.000 2.543 82 F HA 0.228 4.755 4.527 -0.000 0.000 0.375 82 F C 1.878 177.652 175.800 -0.043 0.000 1.075 82 F CA -0.385 57.571 58.000 -0.074 0.000 1.225 82 F CB 0.416 39.420 39.000 0.006 0.000 1.099 82 F HN 0.445 nan 8.300 nan 0.000 0.561 83 T N -0.860 113.721 114.554 0.045 0.000 3.296 83 T HA 0.403 4.754 4.350 0.000 0.000 0.285 83 T C -0.307 174.431 174.700 0.063 0.000 1.014 83 T CA -0.469 61.653 62.100 0.037 0.000 0.920 83 T CB -0.308 68.545 68.868 -0.025 0.000 1.143 83 T HN 0.655 nan 8.240 nan 0.000 0.522 84 E N 0.269 120.554 120.200 0.142 0.000 2.378 84 E HA 0.620 4.970 4.350 0.000 0.000 0.283 84 E C -0.909 175.858 176.600 0.278 0.000 0.979 84 E CA -0.811 55.692 56.400 0.171 0.000 0.795 84 E CB 1.774 31.561 29.700 0.145 0.000 1.221 84 E HN 0.362 nan 8.360 nan 0.000 0.428 85 A N 1.854 124.785 122.820 0.185 0.000 2.406 85 A HA 0.773 5.093 4.320 0.000 0.000 0.243 85 A C 0.703 178.362 177.584 0.125 0.000 1.082 85 A CA 0.877 52.994 52.037 0.133 0.000 0.786 85 A CB 0.136 19.176 19.000 0.067 0.000 1.029 85 A HN 1.088 nan 8.150 nan 0.000 0.495 86 G N -0.942 107.826 108.800 -0.053 0.000 2.347 86 G HA2 0.403 4.363 3.960 0.000 0.000 0.341 86 G HA3 0.403 4.363 3.960 0.000 0.000 0.341 86 G C -0.688 173.840 174.900 -0.621 0.000 1.287 86 G CA -0.239 44.691 45.100 -0.283 0.000 0.984 86 G HN 1.176 nan 8.290 nan 0.000 0.526 87 T N 0.878 115.006 114.554 -0.710 0.000 2.786 87 T HA 0.622 4.972 4.350 0.000 0.000 0.283 87 T C -1.423 172.901 174.700 -0.627 0.000 0.992 87 T CA -0.090 61.668 62.100 -0.569 0.000 0.954 87 T CB 0.963 69.682 68.868 -0.248 0.000 0.934 87 T HN 0.479 nan 8.240 nan 0.000 0.440 88 Y N 1.916 122.354 120.300 0.229 0.000 2.388 88 Y HA 0.418 4.968 4.550 -0.000 0.000 0.328 88 Y C 0.229 176.432 175.900 0.505 0.000 0.963 88 Y CA -1.733 56.617 58.100 0.417 0.000 1.240 88 Y CB 0.310 39.122 38.460 0.587 0.000 1.118 88 Y HN 0.562 nan 8.280 nan 0.000 0.484 89 D N 2.527 123.189 120.400 0.438 0.000 2.354 89 D HA 0.428 5.068 4.640 0.000 0.000 0.247 89 D C -0.731 175.679 176.300 0.183 0.000 1.138 89 D CA 0.172 54.317 54.000 0.242 0.000 0.958 89 D CB 0.778 41.638 40.800 0.100 0.000 1.144 89 D HN 0.471 nan 8.370 nan 0.000 0.458 90 Y N -2.754 117.381 120.300 -0.274 0.000 2.677 90 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 90 Y C -1.112 174.614 175.900 -0.290 0.000 1.196 90 Y CA -1.233 56.492 58.100 -0.624 0.000 1.059 90 Y CB 0.960 38.465 38.460 -1.592 0.000 1.315 90 Y HN 0.574 nan 8.280 nan 0.000 0.455 91 H N -0.253 118.657 119.070 -0.267 0.000 2.960 91 H HA 0.658 5.214 4.556 -0.000 0.000 0.338 91 H C -1.350 173.963 175.328 -0.024 0.000 1.261 91 H CA -1.226 54.729 56.048 -0.156 0.000 1.136 91 H CB 1.665 31.305 29.762 -0.203 0.000 1.875 91 H HN 1.057 nan 8.280 nan 0.000 0.550 92 C N 1.523 120.833 119.300 0.017 0.000 2.388 92 C HA 0.242 4.702 4.460 0.000 0.000 0.362 92 C C 1.977 176.931 174.990 -0.060 0.000 1.266 92 C CA 0.304 59.291 59.018 -0.053 0.000 2.028 92 C CB 0.232 27.938 27.740 -0.058 0.000 2.440 92 C HN 0.941 nan 8.230 nan 0.000 0.547 93 T N 5.132 119.631 114.554 -0.092 0.000 2.595 93 T HA -0.071 4.279 4.350 0.000 0.000 0.264 93 T C -0.744 173.942 174.700 -0.024 0.000 1.058 93 T CA 2.303 64.431 62.100 0.047 0.000 1.166 93 T CB -0.743 68.152 68.868 0.045 0.000 0.863 93 T HN 0.797 nan 8.240 nan 0.000 0.415 94 P HA 0.004 nan 4.420 nan 0.000 0.236 94 P C -0.349 176.867 177.300 -0.139 0.000 1.177 94 P CA 1.059 64.016 63.100 -0.239 0.000 0.773 94 P CB -0.159 31.279 31.700 -0.437 0.000 0.878 95 H N 0.739 119.707 119.070 -0.171 0.000 2.386 95 H HA 0.229 4.785 4.556 0.000 0.000 0.232 95 H C -1.588 173.375 175.328 -0.607 0.000 1.416 95 H CA -2.124 53.593 56.048 -0.552 0.000 1.285 95 H CB 0.648 30.008 29.762 -0.671 0.000 1.625 95 H HN 0.090 nan 8.280 nan 0.000 0.521 96 P HA -0.247 nan 4.420 nan 0.000 0.221 96 P C 1.041 178.312 177.300 -0.048 0.000 1.141 96 P CA 1.124 64.203 63.100 -0.035 0.000 0.794 96 P CB -0.214 31.465 31.700 -0.036 0.000 0.764 97 F N -2.313 117.667 119.950 0.051 0.000 2.661 97 F HA 0.197 4.724 4.527 0.000 0.000 0.298 97 F C 1.347 177.154 175.800 0.011 0.000 1.137 97 F CA -0.242 57.765 58.000 0.012 0.000 1.454 97 F CB -1.476 37.523 39.000 -0.001 0.000 1.103 97 F HN -0.276 nan 8.300 nan 0.000 0.577 98 M N 2.356 121.804 119.600 -0.253 0.000 2.319 98 M HA 0.280 4.760 4.480 0.000 0.000 0.343 98 M C -0.300 176.018 176.300 0.030 0.000 1.364 98 M CA 0.425 55.623 55.300 -0.171 0.000 1.292 98 M CB 0.490 32.829 32.600 -0.434 0.000 1.432 98 M HN 0.055 nan 8.290 nan 0.000 0.448 99 R N 0.945 121.485 120.500 0.066 0.000 2.668 99 R HA 0.852 5.192 4.340 0.000 0.000 0.279 99 R C -0.005 176.233 176.300 -0.103 0.000 0.976 99 R CA -0.583 55.508 56.100 -0.016 0.000 0.978 99 R CB 2.054 32.324 30.300 -0.050 0.000 1.133 99 R HN 0.763 nan 8.270 nan 0.000 0.484 100 G N 0.698 109.093 108.800 -0.676 0.000 2.692 100 G HA2 0.469 4.429 3.960 0.000 0.000 0.291 100 G HA3 0.469 4.429 3.960 0.000 0.000 0.291 100 G C -1.772 172.615 174.900 -0.855 0.000 1.423 100 G CA -0.459 44.051 45.100 -0.983 0.000 0.843 100 G HN 0.387 nan 8.290 nan 0.000 0.486 101 K N -0.425 119.871 120.400 -0.173 0.000 2.477 101 K HA 0.697 5.017 4.320 0.000 0.000 0.255 101 K C -1.704 175.082 176.600 0.310 0.000 0.952 101 K CA -0.702 55.667 56.287 0.137 0.000 0.826 101 K CB 2.763 35.273 32.500 0.018 0.000 1.331 101 K HN 0.333 nan 8.250 nan 0.000 0.437 102 V N 3.255 123.335 119.914 0.277 0.000 2.462 102 V HA 0.244 4.364 4.120 0.000 0.000 0.288 102 V C -0.758 175.245 176.094 -0.152 0.000 1.020 102 V CA -0.959 61.366 62.300 0.041 0.000 0.857 102 V CB 1.523 33.335 31.823 -0.019 0.000 1.013 102 V HN 0.505 nan 8.190 nan 0.000 0.431 103 V N 5.792 125.522 119.914 -0.307 0.000 2.368 103 V HA 0.303 4.423 4.120 0.000 0.000 0.266 103 V C 0.165 176.086 176.094 -0.289 0.000 1.045 103 V CA -0.375 61.691 62.300 -0.389 0.000 0.899 103 V CB 1.521 32.910 31.823 -0.724 0.000 1.006 103 V HN 0.605 nan 8.190 nan 0.000 0.470 104 V N 6.046 125.848 119.914 -0.186 0.000 2.364 104 V HA 0.415 4.535 4.120 0.000 0.000 0.272 104 V C 0.240 176.319 176.094 -0.024 0.000 1.036 104 V CA -0.416 61.846 62.300 -0.062 0.000 0.880 104 V CB 0.997 32.896 31.823 0.127 0.000 0.991 104 V HN 0.938 nan 8.190 nan 0.000 0.460 105 E N 0.000 120.196 120.200 -0.007 0.000 2.725 105 E HA 0.000 4.350 4.350 0.000 0.000 0.291 105 E CA 0.000 56.408 56.400 0.013 0.000 0.976 105 E CB 0.000 29.716 29.700 0.028 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440