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 3ply_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHGFMRG 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 0.000 176.254 176.300 -0.077 0.000 2.045 1 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 2 K N -0.329 119.991 120.400 -0.135 0.000 2.387 2 K HA 0.693 5.012 4.320 -0.001 0.000 0.203 2 K C -0.329 176.121 176.600 -0.250 0.000 1.030 2 K CA -0.205 55.991 56.287 -0.151 0.000 1.099 2 K CB 1.610 34.007 32.500 -0.172 0.000 0.863 2 K HN 0.318 nan 8.250 nan 0.000 0.529 3 A N 1.157 123.794 122.820 -0.306 0.000 2.589 3 A HA 0.482 4.802 4.320 -0.001 0.000 0.296 3 A C -0.473 176.918 177.584 -0.321 0.000 1.062 3 A CA -0.675 51.101 52.037 -0.436 0.000 0.686 3 A CB 1.246 19.779 19.000 -0.778 0.000 1.282 3 A HN 0.093 nan 8.150 nan 0.000 0.404 4 T N -1.105 113.272 114.554 -0.296 0.000 2.949 4 T HA 0.795 5.145 4.350 -0.001 0.000 0.287 4 T C -0.391 174.160 174.700 -0.248 0.000 1.034 4 T CA -0.627 61.343 62.100 -0.218 0.000 1.018 4 T CB 1.054 69.832 68.868 -0.150 0.000 1.135 4 T HN 0.553 nan 8.240 nan 0.000 0.532 5 I N 2.391 122.853 120.570 -0.181 0.000 2.405 5 I HA 0.280 4.450 4.170 -0.001 0.000 0.280 5 I C -1.745 174.293 176.117 -0.132 0.000 1.027 5 I CA -2.353 58.839 61.300 -0.180 0.000 1.161 5 I CB 1.867 39.811 38.000 -0.093 0.000 1.300 5 I HN 0.518 nan 8.210 nan 0.000 0.463 6 P HA -0.130 nan 4.420 nan 0.000 0.216 6 P C 0.380 177.624 177.300 -0.092 0.000 1.153 6 P CA 1.116 64.141 63.100 -0.125 0.000 0.858 6 P CB 0.284 31.897 31.700 -0.145 0.000 0.789 7 S N -1.081 114.596 115.700 -0.039 0.000 2.736 7 S HA 0.171 4.640 4.470 -0.001 0.000 0.285 7 S C 0.781 175.498 174.600 0.195 0.000 1.163 7 S CA -0.634 57.602 58.200 0.060 0.000 1.025 7 S CB 0.695 63.945 63.200 0.082 0.000 1.030 7 S HN -0.147 nan 8.310 nan 0.000 0.486 8 E N 2.221 122.512 120.200 0.150 0.000 2.150 8 E HA 0.013 4.363 4.350 -0.001 0.000 0.193 8 E C 0.395 177.123 176.600 0.214 0.000 0.985 8 E CA 0.742 57.253 56.400 0.184 0.000 0.814 8 E CB 0.027 29.776 29.700 0.082 0.000 0.752 8 E HN 0.531 nan 8.360 nan 0.000 0.466 9 S N 1.371 117.185 115.700 0.190 0.000 2.654 9 S HA 0.372 4.841 4.470 -0.001 0.000 0.283 9 S C -2.394 172.369 174.600 0.272 0.000 1.180 9 S CA -1.328 56.967 58.200 0.157 0.000 1.021 9 S CB 1.551 64.816 63.200 0.109 0.000 1.018 9 S HN -0.078 nan 8.310 nan 0.000 0.532 10 P HA 0.406 nan 4.420 nan 0.000 0.274 10 P C -0.889 176.529 177.300 0.197 0.000 1.237 10 P CA -0.316 62.867 63.100 0.137 0.000 0.793 10 P CB 0.283 31.985 31.700 0.002 0.000 0.977 11 F N -1.717 118.297 119.950 0.106 0.000 2.692 11 F HA 0.821 5.348 4.527 -0.000 0.000 0.320 11 F C -0.793 175.048 175.800 0.068 0.000 1.123 11 F CA -2.082 55.962 58.000 0.072 0.000 0.961 11 F CB 0.389 39.427 39.000 0.063 0.000 1.383 11 F HN 0.272 nan 8.300 nan 0.000 0.483 12 A N 0.889 123.882 122.820 0.288 0.000 2.524 12 A HA 0.505 4.825 4.320 -0.001 0.000 0.250 12 A C 1.299 178.971 177.584 0.146 0.000 1.078 12 A CA 0.120 52.250 52.037 0.155 0.000 0.761 12 A CB -0.250 18.840 19.000 0.150 0.000 1.012 12 A HN 1.536 nan 8.150 nan 0.000 0.500 13 A N 3.301 126.140 122.820 0.032 0.000 1.927 13 A HA -0.020 4.300 4.320 -0.001 0.000 0.220 13 A C 2.332 179.976 177.584 0.100 0.000 1.185 13 A CA 2.485 54.545 52.037 0.037 0.000 0.639 13 A CB -0.920 18.093 19.000 0.021 0.000 0.820 13 A HN 1.840 nan 8.150 nan 0.000 0.451 14 A N -0.407 122.470 122.820 0.094 0.000 2.125 14 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 14 A C 1.737 179.382 177.584 0.102 0.000 1.156 14 A CA 1.432 53.519 52.037 0.083 0.000 0.671 14 A CB -0.482 18.557 19.000 0.065 0.000 0.794 14 A HN 0.708 nan 8.150 nan 0.000 0.459 15 E N -0.215 120.080 120.200 0.158 0.000 2.427 15 E HA 0.047 4.397 4.350 -0.001 0.000 0.196 15 E C -0.338 176.344 176.600 0.136 0.000 1.028 15 E CA -0.048 56.436 56.400 0.140 0.000 0.864 15 E CB 0.006 29.803 29.700 0.160 0.000 0.813 15 E HN 0.376 nan 8.360 nan 0.000 0.514 16 V N 2.425 122.446 119.914 0.178 0.000 2.439 16 V HA 0.141 4.261 4.120 -0.001 0.000 0.271 16 V C 0.468 176.609 176.094 0.078 0.000 1.040 16 V CA -0.454 61.935 62.300 0.148 0.000 1.002 16 V CB 0.597 32.512 31.823 0.154 0.000 1.000 16 V HN 0.134 nan 8.190 nan 0.000 0.477 17 A N 4.571 127.423 122.820 0.053 0.000 2.520 17 A HA 0.159 4.478 4.320 -0.001 0.000 0.245 17 A C 0.399 178.000 177.584 0.028 0.000 1.072 17 A CA -0.347 51.709 52.037 0.032 0.000 0.761 17 A CB -0.146 18.865 19.000 0.018 0.000 1.004 17 A HN 0.829 nan 8.150 nan 0.000 0.499 18 D N 1.124 121.538 120.400 0.024 0.000 2.506 18 D HA 0.329 4.968 4.640 -0.001 0.000 0.234 18 D C 1.465 177.773 176.300 0.013 0.000 1.143 18 D CA 2.076 56.088 54.000 0.019 0.000 0.871 18 D CB 0.711 41.521 40.800 0.016 0.000 1.190 18 D HN 1.084 nan 8.370 nan 0.000 0.459 19 G N 1.135 109.941 108.800 0.011 0.000 2.225 19 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 19 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 19 G C 0.584 175.486 174.900 0.004 0.000 0.988 19 G CA 0.466 45.570 45.100 0.006 0.000 0.625 19 G HN 0.882 nan 8.290 nan 0.000 0.527 20 A N 0.095 122.919 122.820 0.007 0.000 2.448 20 A HA 0.584 4.904 4.320 -0.001 0.000 0.239 20 A C 0.710 178.288 177.584 -0.011 0.000 1.080 20 A CA 0.351 52.390 52.037 0.003 0.000 0.779 20 A CB 0.153 19.164 19.000 0.018 0.000 1.026 20 A HN 0.876 nan 8.150 nan 0.000 0.499 21 I N 1.528 122.083 120.570 -0.025 0.000 2.436 21 I HA 0.242 4.412 4.170 -0.001 0.000 0.289 21 I C -0.603 175.455 176.117 -0.098 0.000 1.083 21 I CA 0.184 61.452 61.300 -0.053 0.000 1.372 21 I CB 0.526 38.493 38.000 -0.056 0.000 1.408 21 I HN 0.217 nan 8.210 nan 0.000 0.516 22 V N 7.351 127.205 119.914 -0.099 0.000 2.638 22 V HA 0.343 4.462 4.120 -0.001 0.000 0.306 22 V C -0.219 175.789 176.094 -0.144 0.000 1.052 22 V CA -0.721 61.505 62.300 -0.123 0.000 0.885 22 V CB 2.344 34.141 31.823 -0.044 0.000 0.999 22 V HN 0.327 nan 8.190 nan 0.000 0.424 23 V N 3.938 123.701 119.914 -0.252 0.000 2.347 23 V HA 0.394 4.514 4.120 -0.001 0.000 0.280 23 V C -0.146 175.975 176.094 0.046 0.000 1.021 23 V CA -0.600 61.615 62.300 -0.142 0.000 0.847 23 V CB 1.340 32.949 31.823 -0.357 0.000 0.990 23 V HN 0.823 nan 8.190 nan 0.000 0.444 24 D N 4.641 125.100 120.400 0.098 0.000 2.283 24 D HA 0.509 5.149 4.640 -0.001 0.000 0.248 24 D C -0.338 176.071 176.300 0.182 0.000 1.072 24 D CA -0.020 54.056 54.000 0.127 0.000 0.929 24 D CB 2.465 43.313 40.800 0.080 0.000 1.182 24 D HN 0.340 nan 8.370 nan 0.000 0.433 25 I N 1.026 121.690 120.570 0.156 0.000 2.439 25 I HA 0.525 4.695 4.170 -0.001 0.000 0.285 25 I C -0.382 175.759 176.117 0.041 0.000 1.021 25 I CA -0.578 60.767 61.300 0.076 0.000 1.091 25 I CB 1.712 39.754 38.000 0.069 0.000 1.242 25 I HN 0.255 nan 8.210 nan 0.000 0.439 26 A N 4.879 127.698 122.820 -0.002 0.000 2.549 26 A HA 0.631 4.950 4.320 -0.001 0.000 0.297 26 A C -0.096 177.489 177.584 0.001 0.000 1.061 26 A CA -0.685 51.368 52.037 0.026 0.000 0.690 26 A CB 1.353 20.376 19.000 0.039 0.000 1.287 26 A HN 0.721 nan 8.150 nan 0.000 0.402 27 K N 1.838 122.255 120.400 0.028 0.000 3.077 27 K HA -0.183 4.137 4.320 -0.001 0.000 0.264 27 K C 0.030 176.631 176.600 0.003 0.000 1.008 27 K CA 0.840 57.139 56.287 0.020 0.000 0.740 27 K CB -1.286 31.223 32.500 0.014 0.000 1.273 27 K HN 1.136 nan 8.250 nan 0.000 0.477 28 M N -2.989 116.595 119.600 -0.025 0.000 2.872 28 M HA -0.209 4.271 4.480 -0.001 0.000 0.200 28 M C -0.441 175.780 176.300 -0.133 0.000 0.582 28 M CA 1.692 56.957 55.300 -0.059 0.000 0.706 28 M CB -2.102 30.577 32.600 0.132 0.000 2.560 28 M HN 0.339 nan 8.290 nan 0.000 0.476 29 K N -0.704 119.572 120.400 -0.207 0.000 2.477 29 K HA 0.618 4.937 4.320 -0.001 0.000 0.255 29 K C -0.907 175.555 176.600 -0.229 0.000 0.952 29 K CA -0.750 55.426 56.287 -0.185 0.000 0.826 29 K CB 1.709 34.197 32.500 -0.021 0.000 1.331 29 K HN -0.115 nan 8.250 nan 0.000 0.437 30 Y N 1.662 121.975 120.300 0.022 0.000 2.480 30 Y HA 0.010 4.560 4.550 -0.000 0.000 0.341 30 Y C 1.421 177.378 175.900 0.094 0.000 1.031 30 Y CA 0.049 58.218 58.100 0.115 0.000 1.295 30 Y CB 0.516 39.104 38.460 0.214 0.000 1.162 30 Y HN 0.697 nan 8.280 nan 0.000 0.523 31 E N 1.307 121.638 120.200 0.220 0.000 2.347 31 E HA -0.043 4.307 4.350 -0.001 0.000 0.196 31 E C -0.173 176.503 176.600 0.127 0.000 1.008 31 E CA 0.708 57.187 56.400 0.132 0.000 0.852 31 E CB 0.320 30.077 29.700 0.094 0.000 0.783 31 E HN 0.542 nan 8.360 nan 0.000 0.505 32 T N 1.734 116.385 114.554 0.161 0.000 3.064 32 T HA 0.149 4.498 4.350 -0.001 0.000 0.367 32 T C -2.091 172.700 174.700 0.152 0.000 1.202 32 T CA -1.233 60.939 62.100 0.120 0.000 1.133 32 T CB 1.578 70.490 68.868 0.074 0.000 1.074 32 T HN 0.051 nan 8.240 nan 0.000 0.519 33 P HA 0.072 nan 4.420 nan 0.000 0.230 33 P C 0.211 177.533 177.300 0.037 0.000 1.168 33 P CA 0.552 63.711 63.100 0.099 0.000 0.793 33 P CB 0.768 32.515 31.700 0.079 0.000 0.851 34 E N 0.430 120.656 120.200 0.043 0.000 2.267 34 E HA 0.358 4.708 4.350 -0.001 0.000 0.248 34 E C -1.547 175.055 176.600 0.004 0.000 0.899 34 E CA -0.903 55.496 56.400 -0.001 0.000 0.764 34 E CB 0.633 30.336 29.700 0.006 0.000 1.227 34 E HN -0.119 nan 8.360 nan 0.000 0.421 35 L N 5.092 126.292 121.223 -0.039 0.000 2.296 35 L HA 0.355 4.694 4.340 -0.001 0.000 0.286 35 L C -1.128 175.653 176.870 -0.148 0.000 1.023 35 L CA -0.479 54.342 54.840 -0.031 0.000 0.812 35 L CB 1.097 43.142 42.059 -0.024 0.000 1.223 35 L HN 0.545 nan 8.230 nan 0.000 0.421 36 H N 5.185 124.237 119.070 -0.031 0.000 2.519 36 H HA 0.588 5.144 4.556 -0.001 0.000 0.316 36 H C -0.316 174.985 175.328 -0.044 0.000 1.065 36 H CA -0.273 55.752 56.048 -0.039 0.000 1.264 36 H CB 1.560 31.306 29.762 -0.027 0.000 1.413 36 H HN 0.599 nan 8.280 nan 0.000 0.465 37 V N 0.839 120.766 119.914 0.021 0.000 3.145 37 V HA 0.622 4.742 4.120 -0.001 0.000 0.311 37 V C -0.372 175.740 176.094 0.030 0.000 1.238 37 V CA -1.109 61.200 62.300 0.014 0.000 1.066 37 V CB 2.293 34.101 31.823 -0.025 0.000 1.144 37 V HN 0.374 nan 8.190 nan 0.000 0.465 38 K N -0.057 120.364 120.400 0.036 0.000 2.208 38 K HA 0.703 5.022 4.320 -0.001 0.000 0.247 38 K C -0.919 175.717 176.600 0.060 0.000 0.953 38 K CA -0.733 55.580 56.287 0.043 0.000 0.837 38 K CB 1.908 34.428 32.500 0.035 0.000 1.131 38 K HN 0.719 nan 8.250 nan 0.000 0.431 39 V N 3.267 123.221 119.914 0.066 0.000 2.584 39 V HA 0.137 4.256 4.120 -0.001 0.000 0.303 39 V C 1.418 177.554 176.094 0.070 0.000 1.035 39 V CA 1.933 64.283 62.300 0.083 0.000 1.172 39 V CB 0.105 31.970 31.823 0.070 0.000 0.896 39 V HN 1.035 nan 8.190 nan 0.000 0.486 40 G N 3.570 112.420 108.800 0.084 0.000 2.213 40 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.226 40 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.226 40 G C -0.063 174.869 174.900 0.054 0.000 0.992 40 G CA -0.018 45.114 45.100 0.053 0.000 0.632 40 G HN 0.660 nan 8.290 nan 0.000 0.511 41 D N 1.394 121.844 120.400 0.083 0.000 2.372 41 D HA 0.490 5.129 4.640 -0.001 0.000 0.243 41 D C 0.356 176.715 176.300 0.099 0.000 1.121 41 D CA 0.640 54.684 54.000 0.074 0.000 0.898 41 D CB 1.093 41.932 40.800 0.066 0.000 1.202 41 D HN 0.071 nan 8.370 nan 0.000 0.428 42 T N 1.367 115.947 114.554 0.045 0.000 2.744 42 T HA 0.332 4.682 4.350 -0.001 0.000 0.291 42 T C 0.119 174.827 174.700 0.013 0.000 0.957 42 T CA -0.570 61.544 62.100 0.023 0.000 1.002 42 T CB 0.894 69.752 68.868 -0.017 0.000 0.919 42 T HN -0.032 nan 8.240 nan 0.000 0.468 43 V N 4.234 124.163 119.914 0.025 0.000 2.427 43 V HA 0.472 4.592 4.120 -0.001 0.000 0.286 43 V C 0.380 176.331 176.094 -0.238 0.000 1.034 43 V CA -0.581 61.628 62.300 -0.152 0.000 0.893 43 V CB 1.778 33.492 31.823 -0.182 0.000 0.982 43 V HN 0.923 nan 8.190 nan 0.000 0.452 44 T N 4.581 118.967 114.554 -0.279 0.000 2.809 44 T HA 0.374 4.724 4.350 -0.001 0.000 0.284 44 T C -0.599 173.995 174.700 -0.176 0.000 0.992 44 T CA -0.303 61.745 62.100 -0.087 0.000 0.957 44 T CB 0.641 69.538 68.868 0.049 0.000 0.942 44 T HN 0.560 nan 8.240 nan 0.000 0.439 45 W N 3.634 124.975 121.300 0.070 0.000 2.315 45 W HA 0.545 5.205 4.660 -0.001 0.000 0.316 45 W C -0.212 176.338 176.519 0.052 0.000 1.211 45 W CA -0.806 56.596 57.345 0.094 0.000 1.201 45 W CB 0.645 30.189 29.460 0.141 0.000 1.184 45 W HN 0.403 nan 8.180 nan 0.000 0.544 46 I N 3.324 124.031 120.570 0.229 0.000 2.466 46 I HA 0.064 4.234 4.170 -0.001 0.000 0.289 46 I C -0.024 176.186 176.117 0.155 0.000 1.026 46 I CA -0.807 60.571 61.300 0.129 0.000 1.078 46 I CB 1.739 39.777 38.000 0.064 0.000 1.249 46 I HN 0.245 nan 8.210 nan 0.000 0.429 47 N N 5.729 124.509 118.700 0.133 0.000 2.422 47 N HA 0.215 4.955 4.740 -0.001 0.000 0.264 47 N C 0.447 176.021 175.510 0.107 0.000 1.063 47 N CA -0.144 52.997 53.050 0.153 0.000 0.959 47 N CB 0.955 39.534 38.487 0.153 0.000 1.087 47 N HN 0.377 nan 8.380 nan 0.000 0.483 48 R N 1.676 122.241 120.500 0.109 0.000 2.362 48 R HA 0.143 4.482 4.340 -0.001 0.000 0.227 48 R C -0.053 176.289 176.300 0.069 0.000 0.905 48 R CA 0.168 56.314 56.100 0.076 0.000 1.067 48 R CB -0.185 30.155 30.300 0.067 0.000 1.078 48 R HN 0.785 nan 8.270 nan 0.000 0.516 49 E N -1.842 118.411 120.200 0.088 0.000 2.440 49 E HA 0.629 4.978 4.350 -0.001 0.000 0.263 49 E C -0.113 176.509 176.600 0.036 0.000 0.938 49 E CA -0.613 55.826 56.400 0.066 0.000 0.831 49 E CB 0.949 30.701 29.700 0.086 0.000 1.456 49 E HN -0.187 nan 8.360 nan 0.000 0.427 50 A N 0.284 123.111 122.820 0.012 0.000 2.030 50 A HA 0.081 4.400 4.320 -0.001 0.000 0.215 50 A C 1.130 178.683 177.584 -0.052 0.000 1.164 50 A CA 0.325 52.354 52.037 -0.012 0.000 0.697 50 A CB -0.344 18.653 19.000 -0.006 0.000 0.827 50 A HN 0.566 nan 8.150 nan 0.000 0.457 51 M N 1.723 121.275 119.600 -0.081 0.000 2.303 51 M HA 0.238 4.718 4.480 -0.001 0.000 0.350 51 M C -2.710 173.366 176.300 -0.373 0.000 1.518 51 M CA -2.441 52.750 55.300 -0.182 0.000 1.070 51 M CB 0.054 32.537 32.600 -0.194 0.000 1.910 51 M HN -0.108 nan 8.290 nan 0.000 0.458 52 P HA 0.157 nan 4.420 nan 0.000 0.268 52 P C -1.300 175.774 177.300 -0.377 0.000 1.205 52 P CA 0.359 63.319 63.100 -0.233 0.000 0.771 52 P CB 0.474 32.097 31.700 -0.127 0.000 0.858 53 H N 1.157 120.244 119.070 0.028 0.000 2.985 53 H HA 0.439 4.995 4.556 -0.001 0.000 0.360 53 H C -0.028 175.277 175.328 -0.038 0.000 1.221 53 H CA -0.432 55.628 56.048 0.021 0.000 1.121 53 H CB 2.220 32.003 29.762 0.034 0.000 1.854 53 H HN 0.486 nan 8.280 nan 0.000 0.551 54 N N -0.337 118.411 118.700 0.079 0.000 3.229 54 N HA 0.412 5.151 4.740 -0.001 0.000 0.315 54 N C -1.033 174.431 175.510 -0.077 0.000 1.520 54 N CA -0.624 52.386 53.050 -0.067 0.000 0.769 54 N CB 1.369 39.747 38.487 -0.182 0.000 1.766 54 N HN 0.346 nan 8.380 nan 0.000 0.618 55 V N -3.193 116.553 119.914 -0.279 0.000 2.680 55 V HA 0.643 4.762 4.120 -0.001 0.000 0.309 55 V C -0.982 174.935 176.094 -0.295 0.000 1.052 55 V CA -0.600 61.433 62.300 -0.444 0.000 0.908 55 V CB 1.240 32.362 31.823 -1.167 0.000 1.001 55 V HN 0.978 nan 8.190 nan 0.000 0.431 56 H N 3.954 122.725 119.070 -0.499 0.000 2.924 56 H HA 0.643 5.199 4.556 -0.001 0.000 0.333 56 H C -2.029 173.062 175.328 -0.395 0.000 0.979 56 H CA -0.856 54.956 56.048 -0.393 0.000 1.326 56 H CB 1.473 30.874 29.762 -0.601 0.000 1.600 56 H HN 0.683 nan 8.280 nan 0.000 0.520 57 F N 5.511 125.609 119.950 0.247 0.000 2.411 57 F HA 0.222 4.749 4.527 -0.000 0.000 0.352 57 F C 0.437 176.389 175.800 0.253 0.000 1.123 57 F CA -0.789 57.339 58.000 0.214 0.000 1.044 57 F CB 1.270 40.361 39.000 0.153 0.000 1.135 57 F HN 0.285 nan 8.300 nan 0.000 0.461 58 V N 1.119 121.207 119.914 0.290 0.000 3.319 58 V HA 0.704 4.823 4.120 -0.001 0.000 0.303 58 V C 0.602 176.826 176.094 0.216 0.000 1.094 58 V CA -1.242 61.191 62.300 0.220 0.000 1.106 58 V CB 0.420 32.306 31.823 0.107 0.000 1.099 58 V HN 0.935 nan 8.190 nan 0.000 0.476 59 A N 1.807 124.728 122.820 0.169 0.000 2.567 59 A HA 0.494 4.813 4.320 -0.001 0.000 0.240 59 A C 1.547 179.200 177.584 0.116 0.000 1.053 59 A CA 0.665 52.778 52.037 0.126 0.000 0.755 59 A CB -0.858 18.199 19.000 0.095 0.000 0.978 59 A HN 2.801 nan 8.150 nan 0.000 0.507 60 G N 0.900 109.764 108.800 0.106 0.000 2.254 60 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.225 60 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.225 60 G C 0.918 175.901 174.900 0.138 0.000 1.003 60 G CA 0.567 45.729 45.100 0.102 0.000 0.622 60 G HN 1.170 nan 8.290 nan 0.000 0.507 61 V N 1.010 121.033 119.914 0.182 0.000 2.256 61 V HA 0.156 4.276 4.120 -0.001 0.000 0.240 61 V C 2.573 178.787 176.094 0.199 0.000 1.036 61 V CA 2.104 64.565 62.300 0.268 0.000 1.008 61 V CB -0.426 31.632 31.823 0.392 0.000 0.648 61 V HN 0.338 nan 8.190 nan 0.000 0.453 62 L N -0.839 120.413 121.223 0.049 0.000 2.585 62 L HA 0.493 4.833 4.340 -0.001 0.000 0.226 62 L C 0.816 177.632 176.870 -0.089 0.000 1.113 62 L CA 0.658 55.400 54.840 -0.163 0.000 0.876 62 L CB 0.209 42.053 42.059 -0.358 0.000 1.072 62 L HN 0.541 nan 8.230 nan 0.000 0.468 63 G N -1.001 107.796 108.800 -0.005 0.000 2.320 63 G HA2 0.079 4.038 3.960 -0.001 0.000 0.296 63 G HA3 0.079 4.038 3.960 -0.001 0.000 0.296 63 G C -0.233 174.685 174.900 0.030 0.000 1.306 63 G CA -0.550 44.551 45.100 0.001 0.000 0.836 63 G HN -0.032 nan 8.290 nan 0.000 0.517 64 E N -0.332 119.881 120.200 0.022 0.000 2.086 64 E HA -0.033 4.317 4.350 -0.001 0.000 0.200 64 E C 1.677 178.299 176.600 0.038 0.000 1.012 64 E CA 1.555 57.973 56.400 0.030 0.000 0.812 64 E CB -0.055 29.657 29.700 0.019 0.000 0.743 64 E HN 0.706 nan 8.360 nan 0.000 0.453 65 A N 0.823 123.661 122.820 0.030 0.000 2.271 65 A HA 0.587 4.907 4.320 -0.001 0.000 0.288 65 A C -0.053 177.568 177.584 0.062 0.000 1.094 65 A CA -0.093 51.967 52.037 0.037 0.000 0.828 65 A CB 0.650 19.661 19.000 0.018 0.000 1.091 65 A HN 0.216 nan 8.150 nan 0.000 0.493 66 A N 0.171 123.043 122.820 0.086 0.000 2.445 66 A HA 0.476 4.796 4.320 -0.001 0.000 0.242 66 A C -0.103 177.531 177.584 0.083 0.000 1.075 66 A CA -0.076 52.045 52.037 0.140 0.000 0.777 66 A CB -0.070 19.047 19.000 0.193 0.000 1.013 66 A HN 1.148 nan 8.150 nan 0.000 0.493 67 L N 2.277 123.580 121.223 0.134 0.000 2.295 67 L HA 0.446 4.785 4.340 -0.001 0.000 0.281 67 L C 0.026 176.925 176.870 0.048 0.000 1.018 67 L CA -0.373 54.506 54.840 0.065 0.000 0.841 67 L CB 0.620 42.688 42.059 0.015 0.000 1.218 67 L HN 0.778 nan 8.230 nan 0.000 0.424 68 K N 4.551 124.861 120.400 -0.150 0.000 2.347 68 K HA 0.480 4.800 4.320 -0.001 0.000 0.262 68 K C 0.186 176.615 176.600 -0.285 0.000 1.052 68 K CA -0.513 55.539 56.287 -0.391 0.000 0.946 68 K CB 1.167 33.295 32.500 -0.620 0.000 1.220 68 K HN 0.662 nan 8.250 nan 0.000 0.450 69 G N 4.140 112.765 108.800 -0.292 0.000 2.636 69 G HA2 0.179 4.139 3.960 -0.001 0.000 0.246 69 G HA3 0.179 4.139 3.960 -0.001 0.000 0.246 69 G C -2.319 172.260 174.900 -0.535 0.000 1.216 69 G CA -1.030 43.739 45.100 -0.553 0.000 0.854 69 G HN 0.518 nan 8.290 nan 0.000 0.572 70 P HA 0.153 nan 4.420 nan 0.000 0.277 70 P C -0.107 177.004 177.300 -0.316 0.000 1.240 70 P CA -0.526 62.343 63.100 -0.385 0.000 0.798 70 P CB 0.851 32.358 31.700 -0.323 0.000 0.979 71 M N 2.330 121.810 119.600 -0.200 0.000 2.252 71 M HA 0.154 4.634 4.480 -0.001 0.000 0.348 71 M C 0.510 176.743 176.300 -0.112 0.000 1.334 71 M CA 0.877 56.091 55.300 -0.142 0.000 1.071 71 M CB -0.892 31.639 32.600 -0.115 0.000 1.763 71 M HN 0.356 nan 8.290 nan 0.000 0.452 72 M N 3.298 122.855 119.600 -0.072 0.000 2.205 72 M HA 0.319 4.799 4.480 -0.001 0.000 0.344 72 M C 0.259 176.544 176.300 -0.024 0.000 1.085 72 M CA -0.379 54.899 55.300 -0.036 0.000 1.001 72 M CB 1.617 34.224 32.600 0.011 0.000 1.626 72 M HN 0.515 nan 8.290 nan 0.000 0.442 73 K N 1.251 121.636 120.400 -0.026 0.000 2.318 73 K HA 0.337 4.656 4.320 -0.001 0.000 0.243 73 K C -0.077 176.523 176.600 -0.000 0.000 1.047 73 K CA -0.870 55.404 56.287 -0.021 0.000 0.937 73 K CB 0.511 32.999 32.500 -0.020 0.000 1.225 73 K HN 0.456 nan 8.250 nan 0.000 0.506 74 K N 1.870 122.272 120.400 0.003 0.000 2.484 74 K HA -0.133 4.186 4.320 -0.001 0.000 0.280 74 K C -0.563 176.047 176.600 0.018 0.000 1.013 74 K CA 0.649 56.947 56.287 0.018 0.000 1.029 74 K CB 0.211 32.720 32.500 0.015 0.000 0.902 74 K HN 0.472 nan 8.250 nan 0.000 0.481 75 E N 1.315 121.530 120.200 0.025 0.000 2.637 75 E HA -0.244 4.105 4.350 -0.001 0.000 0.265 75 E C -0.947 175.651 176.600 -0.004 0.000 1.073 75 E CA 1.012 57.423 56.400 0.018 0.000 0.778 75 E CB -1.229 28.484 29.700 0.022 0.000 1.362 75 E HN 0.692 nan 8.360 nan 0.000 0.413 76 Q N -0.897 118.892 119.800 -0.018 0.000 2.301 76 Q HA 0.766 5.106 4.340 -0.001 0.000 0.267 76 Q C -0.281 175.640 176.000 -0.131 0.000 1.035 76 Q CA -0.262 55.495 55.803 -0.076 0.000 0.856 76 Q CB 2.280 30.987 28.738 -0.052 0.000 1.337 76 Q HN 0.209 nan 8.270 nan 0.000 0.450 77 A N 1.461 124.058 122.820 -0.371 0.000 2.423 77 A HA 0.742 5.062 4.320 -0.001 0.000 0.304 77 A C -2.027 175.243 177.584 -0.524 0.000 1.104 77 A CA -0.409 51.338 52.037 -0.483 0.000 0.757 77 A CB 1.370 19.923 19.000 -0.746 0.000 1.313 77 A HN 0.663 nan 8.150 nan 0.000 0.423 78 Y N 0.303 120.467 120.300 -0.227 0.000 2.513 78 Y HA 0.628 5.178 4.550 -0.001 0.000 0.340 78 Y C -0.558 175.532 175.900 0.317 0.000 1.055 78 Y CA -0.578 57.550 58.100 0.047 0.000 1.020 78 Y CB 2.195 40.691 38.460 0.059 0.000 1.301 78 Y HN 0.674 nan 8.280 nan 0.000 0.453 79 S N 5.139 120.714 115.700 -0.209 0.000 2.568 79 S HA 0.823 5.293 4.470 -0.001 0.000 0.293 79 S C -1.553 172.837 174.600 -0.349 0.000 1.089 79 S CA -0.794 57.363 58.200 -0.072 0.000 0.945 79 S CB 1.609 64.856 63.200 0.077 0.000 1.077 79 S HN 0.574 nan 8.310 nan 0.000 0.485 80 L N 1.572 122.716 121.223 -0.132 0.000 2.431 80 L HA 0.509 4.848 4.340 -0.001 0.000 0.266 80 L C -0.640 175.992 176.870 -0.398 0.000 0.978 80 L CA -0.644 53.976 54.840 -0.367 0.000 0.822 80 L CB 2.457 44.212 42.059 -0.507 0.000 1.310 80 L HN 0.517 nan 8.230 nan 0.000 0.409 81 T N 2.306 116.613 114.554 -0.411 0.000 2.744 81 T HA 0.504 4.854 4.350 -0.001 0.000 0.291 81 T C -0.472 173.986 174.700 -0.403 0.000 0.957 81 T CA -0.138 61.804 62.100 -0.265 0.000 1.002 81 T CB 0.195 68.967 68.868 -0.160 0.000 0.919 81 T HN 0.086 nan 8.240 nan 0.000 0.468 82 F N 2.419 122.318 119.950 -0.085 0.000 2.411 82 F HA 0.319 4.845 4.527 -0.001 0.000 0.350 82 F C 1.844 177.611 175.800 -0.056 0.000 1.114 82 F CA -0.733 57.208 58.000 -0.099 0.000 1.135 82 F CB 1.255 40.230 39.000 -0.040 0.000 1.120 82 F HN 0.604 nan 8.300 nan 0.000 0.495 83 T N -1.833 112.761 114.554 0.067 0.000 3.044 83 T HA 0.228 4.577 4.350 -0.001 0.000 0.260 83 T C 0.098 174.844 174.700 0.077 0.000 1.019 83 T CA -0.207 61.918 62.100 0.042 0.000 0.921 83 T CB 0.012 68.867 68.868 -0.022 0.000 1.053 83 T HN 0.594 nan 8.240 nan 0.000 0.533 84 E N 0.479 120.763 120.200 0.139 0.000 2.308 84 E HA 0.632 4.982 4.350 -0.001 0.000 0.275 84 E C -1.020 175.733 176.600 0.255 0.000 0.890 84 E CA -0.970 55.529 56.400 0.164 0.000 0.754 84 E CB 2.143 31.934 29.700 0.151 0.000 1.207 84 E HN 0.333 nan 8.360 nan 0.000 0.426 85 A N 2.254 125.173 122.820 0.165 0.000 2.445 85 A HA 0.663 4.982 4.320 -0.001 0.000 0.242 85 A C 0.550 178.189 177.584 0.090 0.000 1.075 85 A CA 0.973 53.083 52.037 0.121 0.000 0.777 85 A CB 0.278 19.314 19.000 0.060 0.000 1.013 85 A HN 0.813 nan 8.150 nan 0.000 0.493 86 G N -0.386 108.370 108.800 -0.073 0.000 2.356 86 G HA2 0.447 4.407 3.960 -0.001 0.000 0.288 86 G HA3 0.447 4.407 3.960 -0.001 0.000 0.288 86 G C -0.837 173.672 174.900 -0.652 0.000 1.302 86 G CA -0.153 44.745 45.100 -0.338 0.000 0.887 86 G HN 0.978 nan 8.290 nan 0.000 0.521 87 T N 0.887 115.003 114.554 -0.730 0.000 2.786 87 T HA 0.639 4.988 4.350 -0.001 0.000 0.283 87 T C -1.471 172.853 174.700 -0.627 0.000 0.992 87 T CA -0.034 61.713 62.100 -0.588 0.000 0.954 87 T CB 0.784 69.489 68.868 -0.271 0.000 0.934 87 T HN 0.421 nan 8.240 nan 0.000 0.440 88 Y N 1.527 121.893 120.300 0.109 0.000 2.326 88 Y HA 0.445 4.995 4.550 -0.001 0.000 0.331 88 Y C 0.306 176.424 175.900 0.364 0.000 0.962 88 Y CA -1.431 56.841 58.100 0.287 0.000 1.167 88 Y CB 0.711 39.417 38.460 0.411 0.000 1.148 88 Y HN 0.565 nan 8.280 nan 0.000 0.463 89 D N 2.518 123.133 120.400 0.358 0.000 2.329 89 D HA 0.428 5.067 4.640 -0.001 0.000 0.246 89 D C -0.937 175.404 176.300 0.069 0.000 1.111 89 D CA 0.250 54.327 54.000 0.129 0.000 0.941 89 D CB 0.819 41.637 40.800 0.031 0.000 1.169 89 D HN 0.529 nan 8.370 nan 0.000 0.441 90 Y N -2.018 118.109 120.300 -0.288 0.000 2.656 90 Y HA 0.528 5.077 4.550 -0.001 0.000 0.334 90 Y C -1.181 174.543 175.900 -0.293 0.000 1.179 90 Y CA -1.179 56.551 58.100 -0.617 0.000 1.050 90 Y CB 1.106 38.636 38.460 -1.550 0.000 1.308 90 Y HN 0.537 nan 8.280 nan 0.000 0.456 91 H N -0.105 118.870 119.070 -0.159 0.000 2.942 91 H HA 0.586 5.141 4.556 -0.001 0.000 0.316 91 H C -1.446 173.958 175.328 0.126 0.000 1.323 91 H CA -1.295 54.737 56.048 -0.026 0.000 1.144 91 H CB 1.602 31.298 29.762 -0.109 0.000 1.866 91 H HN 1.071 nan 8.280 nan 0.000 0.545 92 C N 2.248 121.642 119.300 0.158 0.000 2.325 92 C HA 0.255 4.715 4.460 -0.001 0.000 0.347 92 C C 1.844 176.842 174.990 0.014 0.000 1.263 92 C CA 0.356 59.407 59.018 0.054 0.000 1.806 92 C CB -0.502 27.264 27.740 0.043 0.000 2.405 92 C HN 0.879 nan 8.230 nan 0.000 0.537 93 T N 6.045 120.572 114.554 -0.045 0.000 2.607 93 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 93 T C -0.567 174.134 174.700 0.001 0.000 1.049 93 T CA 2.368 64.507 62.100 0.066 0.000 1.162 93 T CB -0.859 68.041 68.868 0.054 0.000 0.863 93 T HN 0.795 nan 8.240 nan 0.000 0.424 94 P HA 0.008 nan 4.420 nan 0.000 0.231 94 P C -0.286 176.831 177.300 -0.306 0.000 1.168 94 P CA 1.025 63.947 63.100 -0.296 0.000 0.779 94 P CB -0.123 31.270 31.700 -0.512 0.000 0.844 95 H N -0.657 118.374 119.070 -0.065 0.000 2.360 95 H HA 0.404 4.959 4.556 -0.001 0.000 0.233 95 H C 1.499 176.541 175.328 -0.476 0.000 1.473 95 H CA -0.533 55.306 56.048 -0.348 0.000 1.352 95 H CB 0.402 29.858 29.762 -0.511 0.000 1.493 95 H HN -0.020 nan 8.280 nan 0.000 0.533 96 G N 1.012 109.770 108.800 -0.070 0.000 2.559 96 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 96 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 96 G C 1.172 176.049 174.900 -0.038 0.000 1.126 96 G CA 0.325 45.415 45.100 -0.017 0.000 0.778 96 G HN 0.603 nan 8.290 nan 0.000 0.543 97 F N -0.665 119.328 119.950 0.070 0.000 2.661 97 F HA 0.447 4.974 4.527 -0.000 0.000 0.298 97 F C 1.188 177.011 175.800 0.038 0.000 1.137 97 F CA -0.607 57.413 58.000 0.033 0.000 1.454 97 F CB -0.189 38.824 39.000 0.020 0.000 1.103 97 F HN -0.109 nan 8.300 nan 0.000 0.577 98 M N 2.257 121.578 119.600 -0.465 0.000 2.108 98 M HA 0.363 4.843 4.480 -0.001 0.000 0.347 98 M C -0.524 175.841 176.300 0.108 0.000 1.326 98 M CA 0.446 55.600 55.300 -0.244 0.000 1.126 98 M CB 0.933 33.191 32.600 -0.571 0.000 1.606 98 M HN 0.050 nan 8.290 nan 0.000 0.462 99 R N 1.384 121.983 120.500 0.165 0.000 2.686 99 R HA 0.834 5.173 4.340 -0.001 0.000 0.283 99 R C -0.329 175.903 176.300 -0.114 0.000 0.978 99 R CA -0.615 55.502 56.100 0.027 0.000 0.897 99 R CB 2.474 32.747 30.300 -0.045 0.000 1.192 99 R HN 0.847 nan 8.270 nan 0.000 0.457 100 G N 0.823 109.159 108.800 -0.773 0.000 2.921 100 G HA2 0.645 4.605 3.960 -0.001 0.000 0.291 100 G HA3 0.645 4.605 3.960 -0.001 0.000 0.291 100 G C -1.692 172.646 174.900 -0.937 0.000 1.370 100 G CA -0.704 43.869 45.100 -0.879 0.000 0.847 100 G HN 0.519 nan 8.290 nan 0.000 0.532 101 K N -1.615 118.580 120.400 -0.343 0.000 2.578 101 K HA 0.590 4.910 4.320 -0.001 0.000 0.269 101 K C -1.928 174.800 176.600 0.214 0.000 0.941 101 K CA -0.840 55.456 56.287 0.015 0.000 0.847 101 K CB 1.970 34.433 32.500 -0.062 0.000 1.397 101 K HN 0.439 nan 8.250 nan 0.000 0.422 102 V N 2.211 122.293 119.914 0.279 0.000 2.398 102 V HA 0.373 4.493 4.120 -0.001 0.000 0.286 102 V C -0.536 175.473 176.094 -0.142 0.000 1.026 102 V CA -0.898 61.412 62.300 0.016 0.000 0.868 102 V CB 1.527 33.230 31.823 -0.201 0.000 0.982 102 V HN 0.580 nan 8.190 nan 0.000 0.443 103 V N 5.923 125.667 119.914 -0.283 0.000 2.318 103 V HA 0.322 4.442 4.120 -0.001 0.000 0.271 103 V C -0.048 175.920 176.094 -0.211 0.000 1.030 103 V CA -0.388 61.718 62.300 -0.324 0.000 0.844 103 V CB 1.586 33.059 31.823 -0.582 0.000 1.015 103 V HN 0.654 nan 8.190 nan 0.000 0.460 104 V N 5.946 125.775 119.914 -0.142 0.000 2.370 104 V HA 0.465 4.584 4.120 -0.001 0.000 0.279 104 V C 0.220 176.318 176.094 0.007 0.000 1.029 104 V CA -0.503 61.777 62.300 -0.032 0.000 0.870 104 V CB 1.204 33.087 31.823 0.101 0.000 0.984 104 V HN 0.893 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.218 120.200 0.031 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 105 E CA 0.000 56.423 56.400 0.038 0.000 0.976 105 E CB 0.000 29.733 29.700 0.055 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440