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 2ids_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFARG 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 0.000 176.263 176.300 -0.061 0.000 2.045 1 D CA 0.000 53.966 54.000 -0.056 0.000 0.868 1 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 2 K N -0.430 119.915 120.400 -0.091 0.000 2.374 2 K HA 0.651 4.945 4.320 -0.043 0.000 0.196 2 K C -0.129 176.312 176.600 -0.266 0.000 1.023 2 K CA 0.177 56.404 56.287 -0.099 0.000 1.103 2 K CB 0.841 33.343 32.500 0.003 0.000 0.848 2 K HN 0.351 nan 8.250 nan 0.000 0.528 3 A N 0.680 123.292 122.820 -0.346 0.000 2.594 3 A HA 0.489 4.783 4.320 -0.043 0.000 0.295 3 A C -0.593 176.788 177.584 -0.338 0.000 1.071 3 A CA -0.811 50.930 52.037 -0.492 0.000 0.685 3 A CB 1.195 19.643 19.000 -0.921 0.000 1.285 3 A HN 0.089 nan 8.150 nan 0.000 0.405 4 T N -1.084 113.288 114.554 -0.303 0.000 2.940 4 T HA 0.763 5.087 4.350 -0.043 0.000 0.288 4 T C -0.410 174.142 174.700 -0.247 0.000 1.033 4 T CA -0.547 61.422 62.100 -0.218 0.000 1.033 4 T CB 0.957 69.734 68.868 -0.152 0.000 1.079 4 T HN 0.508 nan 8.240 nan 0.000 0.496 5 I N 2.978 123.438 120.570 -0.183 0.000 2.371 5 I HA 0.276 4.420 4.170 -0.043 0.000 0.282 5 I C -1.667 174.367 176.117 -0.137 0.000 1.031 5 I CA -2.401 58.790 61.300 -0.181 0.000 1.180 5 I CB 1.746 39.685 38.000 -0.101 0.000 1.336 5 I HN 0.515 nan 8.210 nan 0.000 0.467 6 P HA -0.114 nan 4.420 nan 0.000 0.215 6 P C 0.455 177.695 177.300 -0.099 0.000 1.153 6 P CA 1.065 64.089 63.100 -0.127 0.000 0.853 6 P CB 0.303 31.917 31.700 -0.144 0.000 0.788 7 S N -0.787 114.878 115.700 -0.058 0.000 2.707 7 S HA 0.181 4.625 4.470 -0.043 0.000 0.303 7 S C 0.839 175.536 174.600 0.161 0.000 1.132 7 S CA -0.594 57.629 58.200 0.038 0.000 1.046 7 S CB 0.600 63.841 63.200 0.068 0.000 1.004 7 S HN -0.144 nan 8.310 nan 0.000 0.483 8 E N 1.999 122.281 120.200 0.136 0.000 2.204 8 E HA -0.026 4.298 4.350 -0.043 0.000 0.194 8 E C 0.912 177.651 176.600 0.232 0.000 0.989 8 E CA 0.733 57.242 56.400 0.181 0.000 0.824 8 E CB 0.019 29.769 29.700 0.084 0.000 0.756 8 E HN 0.712 nan 8.360 nan 0.000 0.477 9 S N 0.256 116.083 115.700 0.212 0.000 2.664 9 S HA 0.599 5.044 4.470 -0.043 0.000 0.304 9 S C -2.755 172.024 174.600 0.299 0.000 1.099 9 S CA -1.818 56.489 58.200 0.179 0.000 1.003 9 S CB 2.105 65.369 63.200 0.106 0.000 1.092 9 S HN -0.267 nan 8.310 nan 0.000 0.525 10 P HA 0.468 nan 4.420 nan 0.000 0.272 10 P C -0.843 176.608 177.300 0.252 0.000 1.240 10 P CA -0.415 62.793 63.100 0.179 0.000 0.791 10 P CB 0.135 31.857 31.700 0.037 0.000 0.978 11 F N -2.311 117.703 119.950 0.107 0.000 2.664 11 F HA 0.812 5.315 4.527 -0.041 0.000 0.317 11 F C -0.864 174.977 175.800 0.069 0.000 1.108 11 F CA -2.067 55.976 58.000 0.072 0.000 0.957 11 F CB 0.393 39.428 39.000 0.059 0.000 1.365 11 F HN 0.280 nan 8.300 nan 0.000 0.475 12 A N 0.807 123.764 122.820 0.229 0.000 2.477 12 A HA 0.549 4.843 4.320 -0.043 0.000 0.246 12 A C 1.245 178.879 177.584 0.084 0.000 1.078 12 A CA 0.057 52.159 52.037 0.108 0.000 0.770 12 A CB 0.013 19.088 19.000 0.124 0.000 1.011 12 A HN 1.553 nan 8.150 nan 0.000 0.494 13 A N 2.782 125.606 122.820 0.007 0.000 1.948 13 A HA 0.050 4.344 4.320 -0.043 0.000 0.220 13 A C 2.282 179.905 177.584 0.066 0.000 1.177 13 A CA 2.341 54.384 52.037 0.010 0.000 0.636 13 A CB -0.871 18.134 19.000 0.007 0.000 0.815 13 A HN 1.771 nan 8.150 nan 0.000 0.449 14 A N -0.508 122.353 122.820 0.069 0.000 2.125 14 A HA -0.101 4.193 4.320 -0.043 0.000 0.219 14 A C 1.749 179.387 177.584 0.090 0.000 1.156 14 A CA 1.436 53.513 52.037 0.067 0.000 0.671 14 A CB -0.399 18.633 19.000 0.053 0.000 0.794 14 A HN 0.676 nan 8.150 nan 0.000 0.459 15 E N -0.386 119.899 120.200 0.142 0.000 2.442 15 E HA 0.092 4.416 4.350 -0.043 0.000 0.195 15 E C -0.278 176.430 176.600 0.179 0.000 1.030 15 E CA -0.277 56.217 56.400 0.156 0.000 0.869 15 E CB 0.148 29.969 29.700 0.202 0.000 0.857 15 E HN 0.344 nan 8.360 nan 0.000 0.505 16 V N 2.506 122.552 119.914 0.221 0.000 2.540 16 V HA 0.012 4.106 4.120 -0.043 0.000 0.297 16 V C 0.596 176.752 176.094 0.103 0.000 1.024 16 V CA -0.123 62.303 62.300 0.209 0.000 1.105 16 V CB 0.491 32.415 31.823 0.169 0.000 0.938 16 V HN 0.178 nan 8.190 nan 0.000 0.482 17 A N 4.920 127.784 122.820 0.075 0.000 2.483 17 A HA 0.268 4.562 4.320 -0.043 0.000 0.238 17 A C 0.253 177.855 177.584 0.030 0.000 1.070 17 A CA -0.662 51.397 52.037 0.037 0.000 0.770 17 A CB -0.089 18.920 19.000 0.016 0.000 1.008 17 A HN 0.920 nan 8.150 nan 0.000 0.497 18 D N 0.840 121.252 120.400 0.020 0.000 2.472 18 D HA 0.370 4.984 4.640 -0.043 0.000 0.237 18 D C 1.240 177.545 176.300 0.009 0.000 1.141 18 D CA 1.277 55.285 54.000 0.014 0.000 0.875 18 D CB 0.249 41.055 40.800 0.010 0.000 1.192 18 D HN 1.202 nan 8.370 nan 0.000 0.450 19 G N 0.292 109.095 108.800 0.005 0.000 2.268 19 G HA2 -0.188 3.746 3.960 -0.043 0.000 0.240 19 G HA3 -0.188 3.746 3.960 -0.043 0.000 0.240 19 G C 0.576 175.474 174.900 -0.003 0.000 1.010 19 G CA 0.303 45.403 45.100 0.000 0.000 0.618 19 G HN 1.011 nan 8.290 nan 0.000 0.516 20 A N 0.161 122.983 122.820 0.002 0.000 2.547 20 A HA 0.487 4.781 4.320 -0.043 0.000 0.233 20 A C 0.642 178.212 177.584 -0.024 0.000 1.067 20 A CA 0.783 52.818 52.037 -0.003 0.000 0.763 20 A CB 0.056 19.066 19.000 0.016 0.000 1.007 20 A HN 0.945 nan 8.150 nan 0.000 0.506 21 I N 2.370 122.912 120.570 -0.046 0.000 2.269 21 I HA 0.183 4.327 4.170 -0.043 0.000 0.293 21 I C -0.481 175.554 176.117 -0.137 0.000 1.106 21 I CA -0.060 61.192 61.300 -0.079 0.000 1.248 21 I CB 0.553 38.503 38.000 -0.083 0.000 1.444 21 I HN 0.242 nan 8.210 nan 0.000 0.497 22 V N 7.405 127.251 119.914 -0.113 0.000 2.483 22 V HA 0.362 4.456 4.120 -0.043 0.000 0.295 22 V C 0.069 176.069 176.094 -0.156 0.000 1.035 22 V CA -0.664 61.556 62.300 -0.134 0.000 0.896 22 V CB 2.177 33.967 31.823 -0.055 0.000 0.986 22 V HN 0.300 nan 8.190 nan 0.000 0.447 23 V N 4.076 123.839 119.914 -0.251 0.000 2.357 23 V HA 0.382 4.476 4.120 -0.043 0.000 0.284 23 V C -0.294 175.824 176.094 0.040 0.000 1.018 23 V CA -0.790 61.423 62.300 -0.144 0.000 0.841 23 V CB 1.568 33.200 31.823 -0.318 0.000 0.991 23 V HN 0.801 nan 8.190 nan 0.000 0.437 24 D N 4.448 124.899 120.400 0.084 0.000 2.302 24 D HA 0.409 5.023 4.640 -0.043 0.000 0.248 24 D C -0.128 176.259 176.300 0.145 0.000 1.094 24 D CA 0.095 54.155 54.000 0.099 0.000 0.897 24 D CB 2.052 42.885 40.800 0.054 0.000 1.200 24 D HN 0.367 nan 8.370 nan 0.000 0.429 25 I N 1.665 122.289 120.570 0.090 0.000 2.330 25 I HA 0.506 4.650 4.170 -0.043 0.000 0.286 25 I C 0.077 176.114 176.117 -0.135 0.000 1.025 25 I CA -0.388 60.861 61.300 -0.086 0.000 1.197 25 I CB 1.071 38.933 38.000 -0.229 0.000 1.358 25 I HN 0.231 nan 8.210 nan 0.000 0.467 26 A N 4.897 127.646 122.820 -0.117 0.000 2.594 26 A HA 0.622 4.916 4.320 -0.043 0.000 0.295 26 A C 0.073 177.627 177.584 -0.049 0.000 1.071 26 A CA -0.731 51.272 52.037 -0.057 0.000 0.685 26 A CB 1.256 20.250 19.000 -0.010 0.000 1.285 26 A HN 0.697 nan 8.150 nan 0.000 0.405 27 K N 1.404 121.795 120.400 -0.016 0.000 3.069 27 K HA -0.173 4.121 4.320 -0.043 0.000 0.267 27 K C 0.064 176.670 176.600 0.010 0.000 1.082 27 K CA 0.825 57.114 56.287 0.002 0.000 0.782 27 K CB -1.360 31.144 32.500 0.007 0.000 1.230 27 K HN 1.072 nan 8.250 nan 0.000 0.488 28 M N -1.803 117.794 119.600 -0.005 0.000 2.461 28 M HA -0.235 4.219 4.480 -0.043 0.000 0.203 28 M C 0.043 176.328 176.300 -0.025 0.000 0.428 28 M CA 1.933 57.252 55.300 0.032 0.000 0.509 28 M CB -2.217 30.474 32.600 0.151 0.000 1.851 28 M HN 0.559 nan 8.290 nan 0.000 0.834 29 K N -1.844 118.460 120.400 -0.161 0.000 2.533 29 K HA 0.622 4.916 4.320 -0.043 0.000 0.272 29 K C -1.200 175.245 176.600 -0.257 0.000 0.985 29 K CA -0.978 55.209 56.287 -0.167 0.000 0.876 29 K CB 1.409 33.914 32.500 0.009 0.000 1.452 29 K HN -0.100 nan 8.250 nan 0.000 0.439 30 Y N 1.840 122.171 120.300 0.052 0.000 2.480 30 Y HA 0.095 4.623 4.550 -0.037 0.000 0.341 30 Y C 1.235 177.192 175.900 0.096 0.000 1.031 30 Y CA -0.138 58.036 58.100 0.125 0.000 1.295 30 Y CB 1.044 39.639 38.460 0.224 0.000 1.162 30 Y HN 0.681 nan 8.280 nan 0.000 0.523 31 E N 1.399 121.724 120.200 0.208 0.000 2.347 31 E HA -0.058 4.266 4.350 -0.043 0.000 0.196 31 E C -0.099 176.577 176.600 0.127 0.000 1.008 31 E CA 0.871 57.346 56.400 0.126 0.000 0.852 31 E CB 0.197 29.947 29.700 0.082 0.000 0.783 31 E HN 0.519 nan 8.360 nan 0.000 0.505 32 T N 2.518 117.171 114.554 0.164 0.000 3.154 32 T HA 0.146 4.470 4.350 -0.043 0.000 0.381 32 T C -1.995 172.807 174.700 0.171 0.000 1.368 32 T CA -1.280 60.899 62.100 0.131 0.000 1.155 32 T CB 1.462 70.382 68.868 0.086 0.000 1.120 32 T HN 0.032 nan 8.240 nan 0.000 0.570 33 P HA 0.051 nan 4.420 nan 0.000 0.236 33 P C 0.174 177.513 177.300 0.066 0.000 1.177 33 P CA 0.573 63.744 63.100 0.117 0.000 0.773 33 P CB 0.663 32.422 31.700 0.099 0.000 0.878 34 E N 0.287 120.538 120.200 0.086 0.000 2.279 34 E HA 0.394 4.718 4.350 -0.043 0.000 0.252 34 E C -1.701 174.967 176.600 0.113 0.000 0.894 34 E CA -0.900 55.546 56.400 0.077 0.000 0.785 34 E CB 0.880 30.637 29.700 0.094 0.000 1.237 34 E HN -0.142 nan 8.360 nan 0.000 0.418 35 L N 4.985 126.247 121.223 0.066 0.000 2.322 35 L HA 0.410 4.724 4.340 -0.043 0.000 0.281 35 L C -1.271 175.577 176.870 -0.036 0.000 1.014 35 L CA -0.466 54.408 54.840 0.057 0.000 0.815 35 L CB 1.288 43.351 42.059 0.007 0.000 1.247 35 L HN 0.591 nan 8.230 nan 0.000 0.421 36 H N 4.885 123.939 119.070 -0.026 0.000 2.476 36 H HA 0.655 5.185 4.556 -0.044 0.000 0.328 36 H C -0.534 174.765 175.328 -0.047 0.000 1.073 36 H CA -0.410 55.618 56.048 -0.034 0.000 1.229 36 H CB 1.810 31.561 29.762 -0.019 0.000 1.432 36 H HN 0.590 nan 8.280 nan 0.000 0.477 37 V N 0.705 120.617 119.914 -0.002 0.000 3.156 37 V HA 0.562 4.656 4.120 -0.043 0.000 0.311 37 V C -0.478 175.622 176.094 0.009 0.000 1.208 37 V CA -1.172 61.121 62.300 -0.012 0.000 1.063 37 V CB 2.541 34.324 31.823 -0.066 0.000 1.098 37 V HN 0.726 nan 8.190 nan 0.000 0.452 38 K N 0.507 120.919 120.400 0.020 0.000 2.156 38 K HA 0.734 5.028 4.320 -0.043 0.000 0.250 38 K C -0.738 175.893 176.600 0.052 0.000 0.955 38 K CA -0.700 55.608 56.287 0.035 0.000 0.855 38 K CB 2.010 34.528 32.500 0.031 0.000 1.101 38 K HN 0.537 nan 8.250 nan 0.000 0.434 39 V N 1.815 121.766 119.914 0.062 0.000 2.644 39 V HA 0.078 4.172 4.120 -0.043 0.000 0.305 39 V C 1.467 177.597 176.094 0.060 0.000 1.053 39 V CA 1.987 64.334 62.300 0.079 0.000 1.186 39 V CB 0.031 31.895 31.823 0.069 0.000 0.895 39 V HN 1.173 nan 8.190 nan 0.000 0.490 40 G N 3.685 112.525 108.800 0.066 0.000 2.213 40 G HA2 -0.183 3.751 3.960 -0.043 0.000 0.236 40 G HA3 -0.183 3.751 3.960 -0.043 0.000 0.236 40 G C -0.054 174.870 174.900 0.040 0.000 0.991 40 G CA 0.042 45.165 45.100 0.038 0.000 0.629 40 G HN 0.673 nan 8.290 nan 0.000 0.517 41 D N 1.276 121.715 120.400 0.066 0.000 2.341 41 D HA 0.520 5.134 4.640 -0.043 0.000 0.245 41 D C 0.412 176.766 176.300 0.089 0.000 1.106 41 D CA 0.621 54.655 54.000 0.057 0.000 0.905 41 D CB 1.071 41.898 40.800 0.045 0.000 1.202 41 D HN 0.075 nan 8.370 nan 0.000 0.426 42 T N 1.175 115.752 114.554 0.040 0.000 2.767 42 T HA 0.381 4.705 4.350 -0.043 0.000 0.284 42 T C 0.017 174.720 174.700 0.005 0.000 0.973 42 T CA -0.610 61.504 62.100 0.023 0.000 0.996 42 T CB 1.004 69.862 68.868 -0.017 0.000 0.927 42 T HN -0.036 nan 8.240 nan 0.000 0.456 43 V N 3.983 123.905 119.914 0.014 0.000 2.472 43 V HA 0.504 4.598 4.120 -0.043 0.000 0.290 43 V C 0.336 176.271 176.094 -0.265 0.000 1.037 43 V CA -0.619 61.560 62.300 -0.202 0.000 0.908 43 V CB 1.781 33.405 31.823 -0.332 0.000 0.985 43 V HN 0.939 nan 8.190 nan 0.000 0.454 44 T N 4.437 118.805 114.554 -0.310 0.000 2.809 44 T HA 0.398 4.722 4.350 -0.043 0.000 0.284 44 T C -0.705 173.872 174.700 -0.205 0.000 0.992 44 T CA -0.300 61.732 62.100 -0.112 0.000 0.957 44 T CB 0.724 69.600 68.868 0.013 0.000 0.942 44 T HN 0.565 nan 8.240 nan 0.000 0.439 45 W N 3.574 124.906 121.300 0.053 0.000 2.365 45 W HA 0.577 5.209 4.660 -0.048 0.000 0.316 45 W C -0.339 176.198 176.519 0.031 0.000 1.164 45 W CA -0.891 56.499 57.345 0.076 0.000 1.204 45 W CB 0.823 30.361 29.460 0.129 0.000 1.213 45 W HN 0.404 nan 8.180 nan 0.000 0.539 46 I N 3.297 123.994 120.570 0.211 0.000 2.447 46 I HA 0.060 4.204 4.170 -0.043 0.000 0.287 46 I C 0.001 176.182 176.117 0.107 0.000 1.023 46 I CA -0.839 60.521 61.300 0.100 0.000 1.083 46 I CB 1.604 39.628 38.000 0.040 0.000 1.245 46 I HN 0.237 nan 8.210 nan 0.000 0.434 47 N N 5.796 124.548 118.700 0.087 0.000 2.411 47 N HA 0.154 4.868 4.740 -0.043 0.000 0.259 47 N C 0.646 176.190 175.510 0.058 0.000 1.103 47 N CA -0.071 53.027 53.050 0.079 0.000 0.954 47 N CB 0.813 39.373 38.487 0.122 0.000 1.085 47 N HN 0.363 nan 8.380 nan 0.000 0.485 48 R N 1.877 122.400 120.500 0.039 0.000 2.317 48 R HA 0.183 4.497 4.340 -0.043 0.000 0.208 48 R C -0.205 176.121 176.300 0.044 0.000 0.914 48 R CA 0.301 56.422 56.100 0.035 0.000 1.060 48 R CB -0.016 30.297 30.300 0.022 0.000 1.015 48 R HN 0.684 nan 8.270 nan 0.000 0.498 49 E N -0.989 119.255 120.200 0.074 0.000 2.316 49 E HA 0.534 4.858 4.350 -0.043 0.000 0.258 49 E C 0.160 176.806 176.600 0.076 0.000 0.952 49 E CA -0.454 55.993 56.400 0.080 0.000 0.818 49 E CB 1.142 30.913 29.700 0.118 0.000 1.260 49 E HN -0.138 nan 8.360 nan 0.000 0.416 50 A N 0.866 123.712 122.820 0.044 0.000 1.968 50 A HA 0.009 4.303 4.320 -0.043 0.000 0.217 50 A C 1.061 178.647 177.584 0.003 0.000 1.169 50 A CA 0.832 52.882 52.037 0.023 0.000 0.638 50 A CB -0.160 18.848 19.000 0.013 0.000 0.812 50 A HN 0.551 nan 8.150 nan 0.000 0.446 51 M N 0.724 120.311 119.600 -0.021 0.000 2.233 51 M HA 0.205 4.659 4.480 -0.043 0.000 0.350 51 M C -2.439 173.769 176.300 -0.154 0.000 1.176 51 M CA -1.881 53.360 55.300 -0.097 0.000 1.150 51 M CB 0.876 33.375 32.600 -0.168 0.000 1.530 51 M HN -0.052 nan 8.290 nan 0.000 0.459 52 P HA 0.104 nan 4.420 nan 0.000 0.271 52 P C -1.263 175.915 177.300 -0.203 0.000 1.216 52 P CA 0.284 63.329 63.100 -0.091 0.000 0.776 52 P CB 0.515 32.181 31.700 -0.056 0.000 0.881 53 H N 1.501 120.571 119.070 -0.001 0.000 2.928 53 H HA 0.438 4.965 4.556 -0.049 0.000 0.371 53 H C -0.013 175.291 175.328 -0.038 0.000 1.186 53 H CA -0.408 55.636 56.048 -0.007 0.000 1.134 53 H CB 2.478 32.228 29.762 -0.020 0.000 1.824 53 H HN 0.511 nan 8.280 nan 0.000 0.554 54 N N -0.330 118.425 118.700 0.091 0.000 3.278 54 N HA 0.361 5.075 4.740 -0.043 0.000 0.307 54 N C -1.141 174.337 175.510 -0.054 0.000 1.551 54 N CA -0.608 52.409 53.050 -0.056 0.000 0.794 54 N CB 1.286 39.679 38.487 -0.156 0.000 1.770 54 N HN 0.329 nan 8.380 nan 0.000 0.612 55 V N -3.202 116.562 119.914 -0.250 0.000 2.680 55 V HA 0.654 4.749 4.120 -0.043 0.000 0.309 55 V C -0.953 174.993 176.094 -0.247 0.000 1.052 55 V CA -0.598 61.473 62.300 -0.383 0.000 0.908 55 V CB 1.252 32.464 31.823 -1.019 0.000 1.001 55 V HN 0.977 nan 8.190 nan 0.000 0.431 56 H N 3.769 122.563 119.070 -0.460 0.000 2.924 56 H HA 0.662 5.192 4.556 -0.043 0.000 0.333 56 H C -2.052 173.033 175.328 -0.405 0.000 0.979 56 H CA -0.858 54.959 56.048 -0.385 0.000 1.326 56 H CB 1.550 30.954 29.762 -0.596 0.000 1.600 56 H HN 0.677 nan 8.280 nan 0.000 0.520 57 F N 5.420 125.497 119.950 0.213 0.000 2.411 57 F HA 0.229 4.733 4.527 -0.039 0.000 0.352 57 F C 0.390 176.337 175.800 0.245 0.000 1.123 57 F CA -0.835 57.284 58.000 0.199 0.000 1.044 57 F CB 1.302 40.396 39.000 0.157 0.000 1.135 57 F HN 0.289 nan 8.300 nan 0.000 0.461 58 V N 1.138 121.237 119.914 0.309 0.000 3.319 58 V HA 0.711 4.805 4.120 -0.043 0.000 0.303 58 V C 0.602 176.830 176.094 0.224 0.000 1.094 58 V CA -1.167 61.276 62.300 0.238 0.000 1.106 58 V CB 0.412 32.316 31.823 0.136 0.000 1.099 58 V HN 0.948 nan 8.190 nan 0.000 0.476 59 A N 2.001 124.922 122.820 0.169 0.000 2.531 59 A HA 0.504 4.798 4.320 -0.043 0.000 0.236 59 A C 1.566 179.223 177.584 0.121 0.000 1.062 59 A CA 0.582 52.696 52.037 0.129 0.000 0.760 59 A CB -0.753 18.305 19.000 0.096 0.000 0.995 59 A HN 2.835 nan 8.150 nan 0.000 0.501 60 G N 0.583 109.450 108.800 0.112 0.000 2.195 60 G HA2 -0.240 3.694 3.960 -0.043 0.000 0.246 60 G HA3 -0.240 3.694 3.960 -0.043 0.000 0.246 60 G C 0.775 175.763 174.900 0.146 0.000 0.984 60 G CA 0.654 45.818 45.100 0.107 0.000 0.633 60 G HN 1.193 nan 8.290 nan 0.000 0.525 61 V N 0.472 120.506 119.914 0.200 0.000 2.391 61 V HA 0.258 4.352 4.120 -0.043 0.000 0.237 61 V C 2.528 178.827 176.094 0.341 0.000 1.046 61 V CA 1.788 64.272 62.300 0.306 0.000 1.053 61 V CB -0.346 31.718 31.823 0.401 0.000 0.704 61 V HN 0.277 nan 8.190 nan 0.000 0.475 62 L N -0.541 120.779 121.223 0.162 0.000 2.558 62 L HA 0.460 4.774 4.340 -0.043 0.000 0.225 62 L C 0.872 177.716 176.870 -0.043 0.000 1.128 62 L CA 0.778 55.575 54.840 -0.071 0.000 0.868 62 L CB 0.153 41.994 42.059 -0.362 0.000 1.006 62 L HN 0.568 nan 8.230 nan 0.000 0.454 63 G N -1.125 107.695 108.800 0.033 0.000 2.323 63 G HA2 0.020 3.954 3.960 -0.043 0.000 0.291 63 G HA3 0.020 3.954 3.960 -0.043 0.000 0.291 63 G C -0.250 174.676 174.900 0.043 0.000 1.278 63 G CA -0.514 44.598 45.100 0.021 0.000 0.860 63 G HN -0.043 nan 8.290 nan 0.000 0.504 64 E N -0.209 120.009 120.200 0.030 0.000 2.031 64 E HA 0.148 4.472 4.350 -0.043 0.000 0.193 64 E C 1.665 178.291 176.600 0.044 0.000 0.994 64 E CA 1.157 57.579 56.400 0.037 0.000 0.800 64 E CB -0.026 29.689 29.700 0.024 0.000 0.752 64 E HN 0.684 nan 8.360 nan 0.000 0.447 65 A N 1.124 123.965 122.820 0.034 0.000 2.304 65 A HA 0.552 4.846 4.320 -0.043 0.000 0.271 65 A C 0.026 177.651 177.584 0.068 0.000 1.091 65 A CA -0.082 51.981 52.037 0.042 0.000 0.812 65 A CB 0.505 19.518 19.000 0.022 0.000 1.056 65 A HN 0.221 nan 8.150 nan 0.000 0.489 66 A N 0.210 123.085 122.820 0.091 0.000 2.483 66 A HA 0.438 4.732 4.320 -0.043 0.000 0.238 66 A C -0.038 177.597 177.584 0.086 0.000 1.070 66 A CA 0.017 52.140 52.037 0.143 0.000 0.770 66 A CB -0.124 18.988 19.000 0.186 0.000 1.008 66 A HN 1.112 nan 8.150 nan 0.000 0.497 67 L N 2.426 123.731 121.223 0.136 0.000 2.283 67 L HA 0.357 4.671 4.340 -0.043 0.000 0.281 67 L C 0.237 177.126 176.870 0.031 0.000 1.033 67 L CA -0.299 54.580 54.840 0.065 0.000 0.848 67 L CB 0.502 42.580 42.059 0.031 0.000 1.226 67 L HN 0.773 nan 8.230 nan 0.000 0.429 68 K N 4.477 124.769 120.400 -0.179 0.000 2.266 68 K HA 0.396 4.690 4.320 -0.043 0.000 0.274 68 K C 0.250 176.679 176.600 -0.284 0.000 1.090 68 K CA -0.459 55.566 56.287 -0.437 0.000 0.925 68 K CB 0.916 33.048 32.500 -0.613 0.000 1.225 68 K HN 0.677 nan 8.250 nan 0.000 0.458 69 G N 4.397 113.028 108.800 -0.282 0.000 2.636 69 G HA2 0.151 4.085 3.960 -0.043 0.000 0.246 69 G HA3 0.151 4.085 3.960 -0.043 0.000 0.246 69 G C -2.319 172.305 174.900 -0.459 0.000 1.216 69 G CA -1.000 43.819 45.100 -0.470 0.000 0.854 69 G HN 0.502 nan 8.290 nan 0.000 0.572 70 P HA 0.129 nan 4.420 nan 0.000 0.274 70 P C -0.206 176.926 177.300 -0.280 0.000 1.231 70 P CA -0.391 62.514 63.100 -0.326 0.000 0.790 70 P CB 0.807 32.349 31.700 -0.265 0.000 0.951 71 M N 2.352 121.855 119.600 -0.161 0.000 2.227 71 M HA 0.219 4.673 4.480 -0.043 0.000 0.349 71 M C 0.526 176.782 176.300 -0.073 0.000 1.443 71 M CA 0.421 55.659 55.300 -0.104 0.000 1.110 71 M CB -0.710 31.844 32.600 -0.076 0.000 1.773 71 M HN 0.357 nan 8.290 nan 0.000 0.463 72 M N 3.680 123.253 119.600 -0.044 0.000 2.146 72 M HA 0.200 4.654 4.480 -0.043 0.000 0.357 72 M C 0.602 176.911 176.300 0.016 0.000 1.261 72 M CA -0.343 54.952 55.300 -0.008 0.000 1.106 72 M CB 0.781 33.397 32.600 0.025 0.000 1.612 72 M HN 0.367 nan 8.290 nan 0.000 0.470 73 K N 2.298 122.703 120.400 0.009 0.000 2.118 73 K HA 0.213 4.507 4.320 -0.043 0.000 0.240 73 K C -0.235 176.383 176.600 0.031 0.000 1.035 73 K CA -0.374 55.923 56.287 0.016 0.000 0.899 73 K CB 0.336 32.842 32.500 0.010 0.000 1.085 73 K HN 0.499 nan 8.250 nan 0.000 0.498 74 K N 1.937 122.357 120.400 0.033 0.000 2.511 74 K HA -0.139 4.155 4.320 -0.043 0.000 0.280 74 K C -0.348 176.269 176.600 0.028 0.000 1.008 74 K CA 0.678 56.987 56.287 0.038 0.000 1.050 74 K CB 0.212 32.731 32.500 0.032 0.000 0.889 74 K HN 0.410 nan 8.250 nan 0.000 0.484 75 E N 1.309 121.525 120.200 0.028 0.000 2.586 75 E HA -0.260 4.064 4.350 -0.043 0.000 0.259 75 E C -0.926 175.675 176.600 0.000 0.000 1.107 75 E CA 1.066 57.477 56.400 0.017 0.000 0.754 75 E CB -1.188 28.524 29.700 0.021 0.000 1.335 75 E HN 0.695 nan 8.360 nan 0.000 0.411 76 Q N -0.924 118.869 119.800 -0.012 0.000 2.297 76 Q HA 0.784 5.098 4.340 -0.043 0.000 0.269 76 Q C -0.220 175.711 176.000 -0.116 0.000 1.051 76 Q CA -0.307 55.457 55.803 -0.065 0.000 0.869 76 Q CB 2.266 30.980 28.738 -0.040 0.000 1.346 76 Q HN 0.207 nan 8.270 nan 0.000 0.457 77 A N 1.076 123.704 122.820 -0.320 0.000 2.479 77 A HA 0.763 5.057 4.320 -0.043 0.000 0.296 77 A C -2.072 175.211 177.584 -0.501 0.000 1.121 77 A CA -0.431 51.346 52.037 -0.434 0.000 0.743 77 A CB 1.540 20.127 19.000 -0.687 0.000 1.323 77 A HN 0.660 nan 8.150 nan 0.000 0.415 78 Y N 0.188 120.331 120.300 -0.262 0.000 2.482 78 Y HA 0.591 5.115 4.550 -0.044 0.000 0.334 78 Y C -0.735 175.335 175.900 0.282 0.000 1.091 78 Y CA -0.435 57.683 58.100 0.031 0.000 1.027 78 Y CB 1.996 40.493 38.460 0.062 0.000 1.306 78 Y HN 0.686 nan 8.280 nan 0.000 0.446 79 S N 5.507 121.070 115.700 -0.229 0.000 2.566 79 S HA 0.817 5.261 4.470 -0.043 0.000 0.298 79 S C -1.460 172.928 174.600 -0.353 0.000 1.083 79 S CA -0.793 57.346 58.200 -0.100 0.000 0.978 79 S CB 1.576 64.810 63.200 0.057 0.000 1.073 79 S HN 0.579 nan 8.310 nan 0.000 0.491 80 L N 1.665 122.813 121.223 -0.124 0.000 2.408 80 L HA 0.528 4.842 4.340 -0.043 0.000 0.268 80 L C -0.638 176.044 176.870 -0.312 0.000 0.986 80 L CA -0.608 54.047 54.840 -0.309 0.000 0.820 80 L CB 2.427 44.237 42.059 -0.415 0.000 1.303 80 L HN 0.527 nan 8.230 nan 0.000 0.411 81 T N 2.339 116.673 114.554 -0.367 0.000 2.756 81 T HA 0.491 4.815 4.350 -0.043 0.000 0.290 81 T C -0.480 174.009 174.700 -0.353 0.000 0.985 81 T CA -0.209 61.754 62.100 -0.228 0.000 0.955 81 T CB 0.220 69.000 68.868 -0.148 0.000 0.930 81 T HN 0.084 nan 8.240 nan 0.000 0.451 82 F N 2.693 122.570 119.950 -0.122 0.000 2.424 82 F HA 0.295 4.795 4.527 -0.044 0.000 0.356 82 F C 1.898 177.646 175.800 -0.086 0.000 1.110 82 F CA -0.611 57.299 58.000 -0.151 0.000 1.161 82 F CB 1.208 40.133 39.000 -0.125 0.000 1.115 82 F HN 0.603 nan 8.300 nan 0.000 0.507 83 T N -1.501 113.063 114.554 0.017 0.000 3.054 83 T HA 0.208 4.533 4.350 -0.043 0.000 0.255 83 T C 0.104 174.844 174.700 0.065 0.000 1.035 83 T CA -0.200 61.913 62.100 0.022 0.000 0.941 83 T CB -0.026 68.822 68.868 -0.033 0.000 1.026 83 T HN 0.609 nan 8.240 nan 0.000 0.533 84 E N 0.353 120.629 120.200 0.126 0.000 2.343 84 E HA 0.626 4.950 4.350 -0.043 0.000 0.278 84 E C -1.066 175.685 176.600 0.251 0.000 0.910 84 E CA -1.039 55.456 56.400 0.158 0.000 0.757 84 E CB 2.073 31.863 29.700 0.149 0.000 1.218 84 E HN 0.280 nan 8.360 nan 0.000 0.435 85 A N 1.945 124.869 122.820 0.174 0.000 2.483 85 A HA 0.653 4.947 4.320 -0.043 0.000 0.238 85 A C 0.522 178.180 177.584 0.123 0.000 1.070 85 A CA 0.945 53.071 52.037 0.147 0.000 0.770 85 A CB 0.257 19.301 19.000 0.073 0.000 1.008 85 A HN 0.815 nan 8.150 nan 0.000 0.497 86 G N -0.587 108.203 108.800 -0.017 0.000 2.324 86 G HA2 0.472 4.406 3.960 -0.043 0.000 0.293 86 G HA3 0.472 4.406 3.960 -0.043 0.000 0.293 86 G C -0.950 173.613 174.900 -0.561 0.000 1.297 86 G CA -0.166 44.716 45.100 -0.364 0.000 0.853 86 G HN 0.909 nan 8.290 nan 0.000 0.535 87 T N 0.901 115.063 114.554 -0.653 0.000 2.791 87 T HA 0.589 4.913 4.350 -0.043 0.000 0.288 87 T C -1.532 172.914 174.700 -0.423 0.000 0.999 87 T CA -0.021 61.832 62.100 -0.412 0.000 0.952 87 T CB 0.655 69.406 68.868 -0.196 0.000 0.938 87 T HN 0.374 nan 8.240 nan 0.000 0.444 88 Y N 2.068 122.457 120.300 0.148 0.000 2.447 88 Y HA 0.368 4.892 4.550 -0.044 0.000 0.325 88 Y C 0.159 176.307 175.900 0.413 0.000 0.976 88 Y CA -1.423 56.882 58.100 0.343 0.000 1.280 88 Y CB 0.618 39.361 38.460 0.472 0.000 1.104 88 Y HN 0.498 nan 8.280 nan 0.000 0.486 89 D N 2.796 123.416 120.400 0.368 0.000 2.302 89 D HA 0.281 4.895 4.640 -0.043 0.000 0.248 89 D C -0.489 175.845 176.300 0.056 0.000 1.094 89 D CA 0.260 54.349 54.000 0.148 0.000 0.897 89 D CB 0.923 41.754 40.800 0.052 0.000 1.200 89 D HN 0.517 nan 8.370 nan 0.000 0.429 90 Y N -1.567 118.537 120.300 -0.326 0.000 2.655 90 Y HA 0.614 5.139 4.550 -0.042 0.000 0.336 90 Y C -0.656 175.073 175.900 -0.286 0.000 1.154 90 Y CA -1.115 56.590 58.100 -0.659 0.000 1.055 90 Y CB 1.403 38.911 38.460 -1.586 0.000 1.295 90 Y HN 0.490 nan 8.280 nan 0.000 0.465 91 H N -0.472 118.495 119.070 -0.171 0.000 2.966 91 H HA 0.554 5.083 4.556 -0.045 0.000 0.330 91 H C -1.474 173.935 175.328 0.135 0.000 1.292 91 H CA -1.284 54.745 56.048 -0.032 0.000 1.127 91 H CB 1.558 31.253 29.762 -0.111 0.000 1.863 91 H HN 1.075 nan 8.280 nan 0.000 0.543 92 C N 2.248 121.676 119.300 0.214 0.000 2.347 92 C HA 0.273 4.707 4.460 -0.043 0.000 0.353 92 C C 1.783 176.840 174.990 0.112 0.000 1.273 92 C CA 0.349 59.443 59.018 0.126 0.000 1.861 92 C CB -0.362 27.430 27.740 0.086 0.000 2.420 92 C HN 0.876 nan 8.230 nan 0.000 0.542 93 T N 6.134 120.721 114.554 0.055 0.000 2.674 93 T HA -0.071 4.253 4.350 -0.043 0.000 0.265 93 T C -0.639 174.067 174.700 0.011 0.000 1.039 93 T CA 2.167 64.344 62.100 0.129 0.000 1.150 93 T CB -0.922 68.014 68.868 0.114 0.000 0.864 93 T HN 0.776 nan 8.240 nan 0.000 0.427 94 P HA -0.072 nan 4.420 nan 0.000 0.221 94 P C 0.135 177.041 177.300 -0.655 0.000 1.150 94 P CA 1.304 64.202 63.100 -0.336 0.000 0.800 94 P CB 0.103 31.610 31.700 -0.323 0.000 0.787 95 H N -0.773 118.211 119.070 -0.142 0.000 2.439 95 H HA 0.208 4.741 4.556 -0.039 0.000 0.228 95 H C -1.863 173.116 175.328 -0.582 0.000 1.423 95 H CA -1.440 54.359 56.048 -0.415 0.000 1.386 95 H CB 1.116 30.573 29.762 -0.508 0.000 1.641 95 H HN 0.167 nan 8.280 nan 0.000 0.508 96 P HA -0.116 nan 4.420 nan 0.000 0.234 96 P C 1.428 178.664 177.300 -0.107 0.000 1.167 96 P CA 0.430 63.478 63.100 -0.086 0.000 0.763 96 P CB -0.394 31.252 31.700 -0.090 0.000 0.835 97 F N 0.006 119.993 119.950 0.061 0.000 2.451 97 F HA 0.227 4.752 4.527 -0.004 0.000 0.299 97 F C 0.971 176.803 175.800 0.054 0.000 1.101 97 F CA -0.478 57.546 58.000 0.039 0.000 1.436 97 F CB -1.522 37.501 39.000 0.037 0.000 1.074 97 F HN -0.162 nan 8.300 nan 0.000 0.553 98 A N 2.481 125.087 122.820 -0.356 0.000 2.310 98 A HA 0.591 4.885 4.320 -0.043 0.000 0.300 98 A C 0.091 177.743 177.584 0.114 0.000 1.269 98 A CA -0.615 51.346 52.037 -0.128 0.000 0.909 98 A CB 0.156 18.908 19.000 -0.414 0.000 1.144 98 A HN 0.351 nan 8.150 nan 0.000 0.540 99 R N 1.656 122.250 120.500 0.157 0.000 2.750 99 R HA 0.744 5.058 4.340 -0.043 0.000 0.281 99 R C -0.097 176.119 176.300 -0.139 0.000 0.972 99 R CA -0.369 55.737 56.100 0.009 0.000 0.912 99 R CB 2.544 32.824 30.300 -0.034 0.000 1.187 99 R HN 0.845 nan 8.270 nan 0.000 0.464 100 G N 0.655 109.017 108.800 -0.730 0.000 2.727 100 G HA2 0.607 4.542 3.960 -0.043 0.000 0.289 100 G HA3 0.607 4.542 3.960 -0.043 0.000 0.289 100 G C -1.550 172.855 174.900 -0.825 0.000 1.418 100 G CA -0.727 43.849 45.100 -0.875 0.000 0.818 100 G HN 0.496 nan 8.290 nan 0.000 0.486 101 K N -1.355 118.882 120.400 -0.273 0.000 2.527 101 K HA 0.702 4.996 4.320 -0.043 0.000 0.260 101 K C -1.850 174.892 176.600 0.236 0.000 0.937 101 K CA -0.870 55.450 56.287 0.056 0.000 0.826 101 K CB 2.441 34.938 32.500 -0.004 0.000 1.359 101 K HN 0.353 nan 8.250 nan 0.000 0.434 102 V N 2.203 122.298 119.914 0.302 0.000 2.378 102 V HA 0.287 4.381 4.120 -0.043 0.000 0.288 102 V C -0.621 175.437 176.094 -0.060 0.000 1.016 102 V CA -0.877 61.454 62.300 0.051 0.000 0.840 102 V CB 1.533 33.265 31.823 -0.152 0.000 0.994 102 V HN 0.590 nan 8.190 nan 0.000 0.431 103 V N 6.064 125.830 119.914 -0.247 0.000 2.350 103 V HA 0.361 4.455 4.120 -0.043 0.000 0.276 103 V C -0.011 175.959 176.094 -0.206 0.000 1.028 103 V CA -0.461 61.660 62.300 -0.298 0.000 0.860 103 V CB 1.601 33.056 31.823 -0.613 0.000 0.990 103 V HN 0.618 nan 8.190 nan 0.000 0.453 104 V N 5.660 125.529 119.914 -0.076 0.000 2.347 104 V HA 0.456 4.550 4.120 -0.043 0.000 0.280 104 V C 0.119 176.233 176.094 0.034 0.000 1.021 104 V CA -0.472 61.830 62.300 0.002 0.000 0.847 104 V CB 1.202 33.111 31.823 0.143 0.000 0.990 104 V HN 0.943 nan 8.190 nan 0.000 0.444 105 E N 0.000 120.223 120.200 0.038 0.000 2.725 105 E HA 0.000 4.324 4.350 -0.043 0.000 0.291 105 E CA 0.000 56.428 56.400 0.047 0.000 0.976 105 E CB 0.000 29.739 29.700 0.066 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440