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_B 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 0.000 176.251 176.300 -0.081 0.000 2.045 1 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 1 D CB 0.000 40.746 40.800 -0.089 0.000 0.688 2 K N -0.355 119.962 120.400 -0.139 0.000 2.374 2 K HA 0.686 5.007 4.320 0.002 0.000 0.202 2 K C -0.291 176.154 176.600 -0.259 0.000 1.040 2 K CA -0.192 56.001 56.287 -0.155 0.000 1.085 2 K CB 1.641 34.038 32.500 -0.172 0.000 0.873 2 K HN 0.313 nan 8.250 nan 0.000 0.539 3 A N 1.211 123.839 122.820 -0.319 0.000 2.574 3 A HA 0.503 4.825 4.320 0.002 0.000 0.297 3 A C -0.488 176.898 177.584 -0.330 0.000 1.062 3 A CA -0.656 51.108 52.037 -0.455 0.000 0.686 3 A CB 1.304 19.828 19.000 -0.792 0.000 1.285 3 A HN 0.089 nan 8.150 nan 0.000 0.403 4 T N -1.143 113.229 114.554 -0.304 0.000 2.950 4 T HA 0.785 5.137 4.350 0.002 0.000 0.288 4 T C -0.433 174.117 174.700 -0.249 0.000 1.035 4 T CA -0.604 61.362 62.100 -0.222 0.000 1.028 4 T CB 1.052 69.829 68.868 -0.152 0.000 1.109 4 T HN 0.537 nan 8.240 nan 0.000 0.514 5 I N 2.527 122.989 120.570 -0.180 0.000 2.405 5 I HA 0.281 4.452 4.170 0.002 0.000 0.280 5 I C -1.725 174.316 176.117 -0.126 0.000 1.027 5 I CA -2.370 58.825 61.300 -0.175 0.000 1.161 5 I CB 1.806 39.754 38.000 -0.088 0.000 1.300 5 I HN 0.516 nan 8.210 nan 0.000 0.463 6 P HA -0.135 nan 4.420 nan 0.000 0.216 6 P C 0.383 177.630 177.300 -0.088 0.000 1.153 6 P CA 1.126 64.154 63.100 -0.120 0.000 0.858 6 P CB 0.279 31.896 31.700 -0.139 0.000 0.789 7 S N -1.114 114.567 115.700 -0.032 0.000 2.736 7 S HA 0.172 4.643 4.470 0.002 0.000 0.285 7 S C 0.769 175.486 174.600 0.196 0.000 1.163 7 S CA -0.636 57.601 58.200 0.062 0.000 1.025 7 S CB 0.718 63.965 63.200 0.078 0.000 1.030 7 S HN -0.147 nan 8.310 nan 0.000 0.486 8 E N 2.207 122.496 120.200 0.148 0.000 2.150 8 E HA 0.020 4.371 4.350 0.002 0.000 0.193 8 E C 0.372 177.093 176.600 0.202 0.000 0.985 8 E CA 0.710 57.217 56.400 0.178 0.000 0.814 8 E CB 0.056 29.803 29.700 0.078 0.000 0.752 8 E HN 0.524 nan 8.360 nan 0.000 0.466 9 S N 1.276 117.088 115.700 0.186 0.000 2.654 9 S HA 0.382 4.853 4.470 0.002 0.000 0.283 9 S C -2.415 172.346 174.600 0.269 0.000 1.180 9 S CA -1.344 56.947 58.200 0.152 0.000 1.021 9 S CB 1.586 64.850 63.200 0.107 0.000 1.018 9 S HN -0.085 nan 8.310 nan 0.000 0.532 10 P HA 0.371 nan 4.420 nan 0.000 0.272 10 P C -0.888 176.538 177.300 0.211 0.000 1.230 10 P CA -0.271 62.914 63.100 0.142 0.000 0.788 10 P CB 0.255 31.961 31.700 0.009 0.000 0.949 11 F N -1.500 118.514 119.950 0.107 0.000 2.675 11 F HA 0.824 5.352 4.527 0.002 0.000 0.324 11 F C -0.735 175.106 175.800 0.068 0.000 1.106 11 F CA -2.111 55.933 58.000 0.073 0.000 0.970 11 F CB 0.393 39.431 39.000 0.064 0.000 1.385 11 F HN 0.271 nan 8.300 nan 0.000 0.489 12 A N 0.912 123.898 122.820 0.277 0.000 2.492 12 A HA 0.507 4.828 4.320 0.002 0.000 0.254 12 A C 1.314 178.979 177.584 0.136 0.000 1.091 12 A CA 0.111 52.237 52.037 0.148 0.000 0.768 12 A CB -0.281 18.808 19.000 0.148 0.000 1.028 12 A HN 1.533 nan 8.150 nan 0.000 0.498 13 A N 3.340 126.174 122.820 0.024 0.000 1.927 13 A HA -0.036 4.285 4.320 0.002 0.000 0.220 13 A C 2.340 179.981 177.584 0.095 0.000 1.185 13 A CA 2.530 54.586 52.037 0.030 0.000 0.639 13 A CB -0.942 18.068 19.000 0.017 0.000 0.820 13 A HN 1.854 nan 8.150 nan 0.000 0.451 14 A N -0.437 122.438 122.820 0.091 0.000 2.125 14 A HA -0.140 4.182 4.320 0.002 0.000 0.219 14 A C 1.735 179.380 177.584 0.102 0.000 1.156 14 A CA 1.459 53.545 52.037 0.082 0.000 0.671 14 A CB -0.490 18.549 19.000 0.064 0.000 0.794 14 A HN 0.712 nan 8.150 nan 0.000 0.459 15 E N -0.220 120.076 120.200 0.160 0.000 2.435 15 E HA 0.051 4.402 4.350 0.002 0.000 0.195 15 E C -0.355 176.330 176.600 0.143 0.000 1.029 15 E CA -0.064 56.423 56.400 0.145 0.000 0.865 15 E CB 0.017 29.818 29.700 0.168 0.000 0.833 15 E HN 0.380 nan 8.360 nan 0.000 0.510 16 V N 2.394 122.415 119.914 0.179 0.000 2.439 16 V HA 0.150 4.271 4.120 0.002 0.000 0.271 16 V C 0.458 176.600 176.094 0.079 0.000 1.040 16 V CA -0.466 61.923 62.300 0.148 0.000 1.002 16 V CB 0.606 32.518 31.823 0.149 0.000 1.000 16 V HN 0.127 nan 8.190 nan 0.000 0.477 17 A N 4.523 127.376 122.820 0.055 0.000 2.488 17 A HA 0.190 4.511 4.320 0.002 0.000 0.249 17 A C 0.382 177.983 177.584 0.028 0.000 1.083 17 A CA -0.397 51.660 52.037 0.033 0.000 0.768 17 A CB -0.125 18.887 19.000 0.019 0.000 1.017 17 A HN 0.827 nan 8.150 nan 0.000 0.496 18 D N 1.122 121.536 120.400 0.024 0.000 2.506 18 D HA 0.320 4.961 4.640 0.002 0.000 0.234 18 D C 1.473 177.781 176.300 0.013 0.000 1.143 18 D CA 2.104 56.115 54.000 0.018 0.000 0.871 18 D CB 0.681 41.490 40.800 0.016 0.000 1.190 18 D HN 1.082 nan 8.370 nan 0.000 0.459 19 G N 1.145 109.951 108.800 0.010 0.000 2.253 19 G HA2 -0.245 3.716 3.960 0.002 0.000 0.251 19 G HA3 -0.245 3.716 3.960 0.002 0.000 0.251 19 G C 0.591 175.493 174.900 0.003 0.000 0.998 19 G CA 0.491 45.594 45.100 0.005 0.000 0.621 19 G HN 0.891 nan 8.290 nan 0.000 0.524 20 A N 0.123 122.947 122.820 0.007 0.000 2.448 20 A HA 0.569 4.890 4.320 0.002 0.000 0.239 20 A C 0.712 178.289 177.584 -0.013 0.000 1.080 20 A CA 0.397 52.435 52.037 0.003 0.000 0.779 20 A CB 0.135 19.145 19.000 0.017 0.000 1.026 20 A HN 0.888 nan 8.150 nan 0.000 0.499 21 I N 1.691 122.245 120.570 -0.027 0.000 2.421 21 I HA 0.225 4.397 4.170 0.002 0.000 0.291 21 I C -0.569 175.486 176.117 -0.103 0.000 1.089 21 I CA 0.170 61.436 61.300 -0.057 0.000 1.354 21 I CB 0.424 38.389 38.000 -0.059 0.000 1.413 21 I HN 0.218 nan 8.210 nan 0.000 0.513 22 V N 7.348 127.200 119.914 -0.103 0.000 2.656 22 V HA 0.373 4.494 4.120 0.002 0.000 0.307 22 V C -0.189 175.811 176.094 -0.156 0.000 1.051 22 V CA -0.729 61.492 62.300 -0.131 0.000 0.893 22 V CB 2.393 34.186 31.823 -0.050 0.000 0.999 22 V HN 0.324 nan 8.190 nan 0.000 0.426 23 V N 3.772 123.529 119.914 -0.262 0.000 2.334 23 V HA 0.397 4.519 4.120 0.002 0.000 0.281 23 V C -0.233 175.883 176.094 0.036 0.000 1.016 23 V CA -0.641 61.567 62.300 -0.153 0.000 0.832 23 V CB 1.350 32.957 31.823 -0.360 0.000 0.999 23 V HN 0.827 nan 8.190 nan 0.000 0.439 24 D N 4.724 125.178 120.400 0.090 0.000 2.283 24 D HA 0.508 5.149 4.640 0.002 0.000 0.248 24 D C -0.342 176.061 176.300 0.172 0.000 1.072 24 D CA -0.012 54.061 54.000 0.121 0.000 0.929 24 D CB 2.514 43.360 40.800 0.076 0.000 1.182 24 D HN 0.343 nan 8.370 nan 0.000 0.433 25 I N 1.080 121.740 120.570 0.150 0.000 2.439 25 I HA 0.532 4.703 4.170 0.002 0.000 0.285 25 I C -0.352 175.790 176.117 0.041 0.000 1.021 25 I CA -0.574 60.771 61.300 0.075 0.000 1.091 25 I CB 1.703 39.741 38.000 0.065 0.000 1.242 25 I HN 0.264 nan 8.210 nan 0.000 0.439 26 A N 4.892 127.711 122.820 -0.001 0.000 2.574 26 A HA 0.623 4.944 4.320 0.002 0.000 0.297 26 A C -0.144 177.442 177.584 0.003 0.000 1.062 26 A CA -0.693 51.361 52.037 0.028 0.000 0.686 26 A CB 1.345 20.369 19.000 0.040 0.000 1.285 26 A HN 0.718 nan 8.150 nan 0.000 0.403 27 K N 1.900 122.319 120.400 0.031 0.000 3.077 27 K HA -0.180 4.141 4.320 0.002 0.000 0.264 27 K C 0.057 176.661 176.600 0.007 0.000 1.008 27 K CA 0.825 57.126 56.287 0.023 0.000 0.740 27 K CB -1.294 31.216 32.500 0.017 0.000 1.273 27 K HN 1.148 nan 8.250 nan 0.000 0.477 28 M N -2.949 116.640 119.600 -0.019 0.000 2.818 28 M HA -0.216 4.265 4.480 0.002 0.000 0.194 28 M C -0.435 175.779 176.300 -0.144 0.000 0.586 28 M CA 1.705 56.968 55.300 -0.061 0.000 0.664 28 M CB -2.090 30.593 32.600 0.138 0.000 2.418 28 M HN 0.332 nan 8.290 nan 0.000 0.517 29 K N -0.626 119.651 120.400 -0.204 0.000 2.426 29 K HA 0.607 4.928 4.320 0.002 0.000 0.251 29 K C -0.838 175.620 176.600 -0.236 0.000 0.941 29 K CA -0.750 55.424 56.287 -0.188 0.000 0.808 29 K CB 1.631 34.116 32.500 -0.024 0.000 1.265 29 K HN -0.116 nan 8.250 nan 0.000 0.432 30 Y N 1.770 122.077 120.300 0.010 0.000 2.531 30 Y HA -0.006 4.545 4.550 0.002 0.000 0.347 30 Y C 1.418 177.370 175.900 0.087 0.000 1.024 30 Y CA 0.063 58.227 58.100 0.107 0.000 1.306 30 Y CB 0.363 38.946 38.460 0.206 0.000 1.149 30 Y HN 0.699 nan 8.280 nan 0.000 0.527 31 E N 1.369 121.693 120.200 0.208 0.000 2.338 31 E HA -0.072 4.279 4.350 0.002 0.000 0.197 31 E C -0.133 176.540 176.600 0.121 0.000 1.007 31 E CA 0.837 57.312 56.400 0.126 0.000 0.849 31 E CB 0.271 30.024 29.700 0.089 0.000 0.774 31 E HN 0.532 nan 8.360 nan 0.000 0.506 32 T N 1.564 116.210 114.554 0.153 0.000 3.064 32 T HA 0.144 4.495 4.350 0.002 0.000 0.367 32 T C -2.084 172.701 174.700 0.143 0.000 1.202 32 T CA -1.215 60.953 62.100 0.113 0.000 1.133 32 T CB 1.580 70.489 68.868 0.068 0.000 1.074 32 T HN 0.049 nan 8.240 nan 0.000 0.519 33 P HA 0.076 nan 4.420 nan 0.000 0.235 33 P C 0.210 177.529 177.300 0.032 0.000 1.177 33 P CA 0.545 63.699 63.100 0.091 0.000 0.785 33 P CB 0.771 32.514 31.700 0.073 0.000 0.885 34 E N 0.478 120.703 120.200 0.041 0.000 2.331 34 E HA 0.343 4.694 4.350 0.002 0.000 0.243 34 E C -1.494 175.115 176.600 0.014 0.000 0.925 34 E CA -0.895 55.507 56.400 0.004 0.000 0.760 34 E CB 0.540 30.247 29.700 0.011 0.000 1.254 34 E HN -0.102 nan 8.360 nan 0.000 0.419 35 L N 5.080 126.287 121.223 -0.027 0.000 2.282 35 L HA 0.338 4.679 4.340 0.002 0.000 0.288 35 L C -1.039 175.753 176.870 -0.130 0.000 1.033 35 L CA -0.435 54.391 54.840 -0.022 0.000 0.807 35 L CB 0.965 43.009 42.059 -0.026 0.000 1.209 35 L HN 0.519 nan 8.230 nan 0.000 0.423 36 H N 5.211 124.261 119.070 -0.034 0.000 2.552 36 H HA 0.579 5.136 4.556 0.002 0.000 0.311 36 H C -0.266 175.035 175.328 -0.045 0.000 1.071 36 H CA -0.234 55.790 56.048 -0.040 0.000 1.307 36 H CB 1.518 31.264 29.762 -0.027 0.000 1.416 36 H HN 0.610 nan 8.280 nan 0.000 0.464 37 V N 0.796 120.723 119.914 0.022 0.000 3.119 37 V HA 0.618 4.740 4.120 0.002 0.000 0.311 37 V C -0.471 175.641 176.094 0.031 0.000 1.259 37 V CA -1.115 61.194 62.300 0.014 0.000 1.067 37 V CB 2.297 34.105 31.823 -0.025 0.000 1.123 37 V HN 0.383 nan 8.190 nan 0.000 0.463 38 K N -0.058 120.364 120.400 0.036 0.000 2.208 38 K HA 0.709 5.030 4.320 0.002 0.000 0.247 38 K C -0.937 175.701 176.600 0.062 0.000 0.953 38 K CA -0.733 55.580 56.287 0.044 0.000 0.837 38 K CB 1.928 34.450 32.500 0.036 0.000 1.131 38 K HN 0.727 nan 8.250 nan 0.000 0.431 39 V N 3.399 123.354 119.914 0.068 0.000 2.625 39 V HA 0.125 4.246 4.120 0.002 0.000 0.305 39 V C 1.433 177.570 176.094 0.071 0.000 1.055 39 V CA 1.958 64.309 62.300 0.085 0.000 1.209 39 V CB 0.109 31.976 31.823 0.072 0.000 0.877 39 V HN 1.038 nan 8.190 nan 0.000 0.489 40 G N 3.539 112.389 108.800 0.084 0.000 2.213 40 G HA2 -0.178 3.784 3.960 0.002 0.000 0.236 40 G HA3 -0.178 3.784 3.960 0.002 0.000 0.236 40 G C -0.041 174.891 174.900 0.054 0.000 0.991 40 G CA 0.015 45.147 45.100 0.052 0.000 0.629 40 G HN 0.662 nan 8.290 nan 0.000 0.517 41 D N 1.218 121.668 120.400 0.083 0.000 2.339 41 D HA 0.504 5.145 4.640 0.002 0.000 0.245 41 D C 0.333 176.693 176.300 0.100 0.000 1.115 41 D CA 0.657 54.701 54.000 0.073 0.000 0.917 41 D CB 1.057 41.895 40.800 0.064 0.000 1.192 41 D HN 0.072 nan 8.370 nan 0.000 0.428 42 T N 1.095 115.679 114.554 0.050 0.000 2.749 42 T HA 0.361 4.713 4.350 0.002 0.000 0.287 42 T C 0.004 174.716 174.700 0.019 0.000 0.970 42 T CA -0.584 61.535 62.100 0.031 0.000 0.980 42 T CB 1.015 69.877 68.868 -0.010 0.000 0.924 42 T HN -0.037 nan 8.240 nan 0.000 0.456 43 V N 4.169 124.103 119.914 0.034 0.000 2.427 43 V HA 0.486 4.607 4.120 0.002 0.000 0.286 43 V C 0.300 176.245 176.094 -0.248 0.000 1.034 43 V CA -0.585 61.623 62.300 -0.152 0.000 0.893 43 V CB 1.800 33.509 31.823 -0.191 0.000 0.982 43 V HN 0.937 nan 8.190 nan 0.000 0.452 44 T N 4.672 119.052 114.554 -0.289 0.000 2.809 44 T HA 0.383 4.734 4.350 0.002 0.000 0.284 44 T C -0.602 173.980 174.700 -0.197 0.000 0.992 44 T CA -0.309 61.733 62.100 -0.097 0.000 0.957 44 T CB 0.667 69.562 68.868 0.045 0.000 0.942 44 T HN 0.559 nan 8.240 nan 0.000 0.439 45 W N 3.630 124.968 121.300 0.063 0.000 2.315 45 W HA 0.545 5.206 4.660 0.002 0.000 0.316 45 W C -0.222 176.326 176.519 0.049 0.000 1.211 45 W CA -0.827 56.573 57.345 0.091 0.000 1.201 45 W CB 0.655 30.199 29.460 0.140 0.000 1.184 45 W HN 0.397 nan 8.180 nan 0.000 0.544 46 I N 3.450 124.156 120.570 0.227 0.000 2.447 46 I HA 0.056 4.227 4.170 0.002 0.000 0.287 46 I C 0.007 176.218 176.117 0.156 0.000 1.023 46 I CA -0.813 60.562 61.300 0.126 0.000 1.083 46 I CB 1.691 39.727 38.000 0.060 0.000 1.245 46 I HN 0.248 nan 8.210 nan 0.000 0.434 47 N N 5.841 124.623 118.700 0.136 0.000 2.430 47 N HA 0.194 4.935 4.740 0.002 0.000 0.265 47 N C 0.513 176.088 175.510 0.108 0.000 1.100 47 N CA -0.075 53.069 53.050 0.156 0.000 0.961 47 N CB 0.942 39.523 38.487 0.157 0.000 1.075 47 N HN 0.381 nan 8.380 nan 0.000 0.478 48 R N 1.668 122.234 120.500 0.110 0.000 2.334 48 R HA 0.133 4.474 4.340 0.002 0.000 0.216 48 R C 0.014 176.356 176.300 0.070 0.000 0.905 48 R CA 0.187 56.333 56.100 0.076 0.000 1.064 48 R CB -0.152 30.188 30.300 0.066 0.000 1.046 48 R HN 0.781 nan 8.270 nan 0.000 0.508 49 E N -1.685 118.569 120.200 0.090 0.000 2.428 49 E HA 0.626 4.977 4.350 0.002 0.000 0.259 49 E C -0.067 176.556 176.600 0.037 0.000 0.930 49 E CA -0.593 55.847 56.400 0.067 0.000 0.823 49 E CB 0.954 30.706 29.700 0.087 0.000 1.403 49 E HN -0.186 nan 8.360 nan 0.000 0.415 50 A N 0.269 123.096 122.820 0.012 0.000 2.030 50 A HA 0.073 4.395 4.320 0.002 0.000 0.215 50 A C 1.149 178.703 177.584 -0.051 0.000 1.164 50 A CA 0.344 52.374 52.037 -0.011 0.000 0.697 50 A CB -0.350 18.647 19.000 -0.005 0.000 0.827 50 A HN 0.568 nan 8.150 nan 0.000 0.457 51 M N 1.700 121.252 119.600 -0.080 0.000 2.303 51 M HA 0.243 4.724 4.480 0.002 0.000 0.350 51 M C -2.716 173.360 176.300 -0.374 0.000 1.518 51 M CA -2.419 52.773 55.300 -0.180 0.000 1.070 51 M CB 0.083 32.569 32.600 -0.191 0.000 1.910 51 M HN -0.110 nan 8.290 nan 0.000 0.458 52 P HA 0.154 nan 4.420 nan 0.000 0.271 52 P C -1.318 175.760 177.300 -0.370 0.000 1.216 52 P CA 0.351 63.312 63.100 -0.231 0.000 0.776 52 P CB 0.465 32.090 31.700 -0.125 0.000 0.881 53 H N 1.306 120.393 119.070 0.029 0.000 2.928 53 H HA 0.430 4.987 4.556 0.002 0.000 0.371 53 H C 0.066 175.373 175.328 -0.035 0.000 1.186 53 H CA -0.443 55.617 56.048 0.020 0.000 1.134 53 H CB 2.205 31.988 29.762 0.035 0.000 1.824 53 H HN 0.479 nan 8.280 nan 0.000 0.554 54 N N -0.236 118.510 118.700 0.077 0.000 3.167 54 N HA 0.415 5.156 4.740 0.002 0.000 0.323 54 N C -0.918 174.558 175.510 -0.056 0.000 1.478 54 N CA -0.657 52.360 53.050 -0.055 0.000 0.753 54 N CB 1.188 39.571 38.487 -0.173 0.000 1.721 54 N HN 0.338 nan 8.380 nan 0.000 0.618 55 V N -3.324 116.439 119.914 -0.252 0.000 2.680 55 V HA 0.631 4.752 4.120 0.002 0.000 0.309 55 V C -0.980 174.962 176.094 -0.253 0.000 1.052 55 V CA -0.616 61.439 62.300 -0.408 0.000 0.908 55 V CB 1.241 32.398 31.823 -1.110 0.000 1.001 55 V HN 0.974 nan 8.190 nan 0.000 0.431 56 H N 4.015 122.811 119.070 -0.457 0.000 3.108 56 H HA 0.632 5.189 4.556 0.002 0.000 0.329 56 H C -2.042 173.083 175.328 -0.338 0.000 0.978 56 H CA -0.837 54.997 56.048 -0.357 0.000 1.413 56 H CB 1.410 30.822 29.762 -0.584 0.000 1.670 56 H HN 0.681 nan 8.280 nan 0.000 0.512 57 F N 5.421 125.519 119.950 0.246 0.000 2.427 57 F HA 0.225 4.753 4.527 0.002 0.000 0.346 57 F C 0.474 176.420 175.800 0.242 0.000 1.120 57 F CA -0.773 57.352 58.000 0.208 0.000 1.033 57 F CB 1.270 40.362 39.000 0.153 0.000 1.126 57 F HN 0.280 nan 8.300 nan 0.000 0.462 58 V N 1.075 121.159 119.914 0.284 0.000 3.319 58 V HA 0.720 4.841 4.120 0.002 0.000 0.303 58 V C 0.592 176.811 176.094 0.209 0.000 1.094 58 V CA -1.238 61.187 62.300 0.208 0.000 1.106 58 V CB 0.425 32.305 31.823 0.095 0.000 1.099 58 V HN 0.937 nan 8.190 nan 0.000 0.476 59 A N 1.603 124.521 122.820 0.163 0.000 2.540 59 A HA 0.496 4.817 4.320 0.002 0.000 0.239 59 A C 1.554 179.205 177.584 0.113 0.000 1.061 59 A CA 0.645 52.756 52.037 0.124 0.000 0.758 59 A CB -0.844 18.213 19.000 0.094 0.000 0.991 59 A HN 2.807 nan 8.150 nan 0.000 0.502 60 G N 0.847 109.708 108.800 0.103 0.000 2.234 60 G HA2 -0.252 3.709 3.960 0.002 0.000 0.235 60 G HA3 -0.252 3.709 3.960 0.002 0.000 0.235 60 G C 0.889 175.870 174.900 0.136 0.000 0.997 60 G CA 0.602 45.762 45.100 0.100 0.000 0.623 60 G HN 1.173 nan 8.290 nan 0.000 0.514 61 V N 0.844 120.865 119.914 0.179 0.000 2.283 61 V HA 0.197 4.318 4.120 0.002 0.000 0.239 61 V C 2.560 178.776 176.094 0.204 0.000 1.035 61 V CA 2.038 64.499 62.300 0.268 0.000 1.018 61 V CB -0.357 31.699 31.823 0.389 0.000 0.658 61 V HN 0.330 nan 8.190 nan 0.000 0.459 62 L N -0.777 120.478 121.223 0.053 0.000 2.585 62 L HA 0.495 4.836 4.340 0.002 0.000 0.226 62 L C 0.833 177.649 176.870 -0.091 0.000 1.113 62 L CA 0.674 55.418 54.840 -0.159 0.000 0.876 62 L CB 0.182 42.023 42.059 -0.362 0.000 1.072 62 L HN 0.531 nan 8.230 nan 0.000 0.468 63 G N -0.990 107.805 108.800 -0.007 0.000 2.320 63 G HA2 0.082 4.043 3.960 0.002 0.000 0.296 63 G HA3 0.082 4.043 3.960 0.002 0.000 0.296 63 G C -0.250 174.666 174.900 0.027 0.000 1.306 63 G CA -0.544 44.555 45.100 -0.002 0.000 0.836 63 G HN -0.033 nan 8.290 nan 0.000 0.517 64 E N -0.374 119.838 120.200 0.020 0.000 2.070 64 E HA 0.004 4.355 4.350 0.002 0.000 0.197 64 E C 1.623 178.245 176.600 0.036 0.000 1.004 64 E CA 1.501 57.918 56.400 0.028 0.000 0.805 64 E CB -0.026 29.684 29.700 0.018 0.000 0.744 64 E HN 0.685 nan 8.360 nan 0.000 0.451 65 A N 0.798 123.635 122.820 0.029 0.000 2.264 65 A HA 0.624 4.945 4.320 0.002 0.000 0.304 65 A C -0.129 177.493 177.584 0.063 0.000 1.100 65 A CA -0.173 51.887 52.037 0.038 0.000 0.839 65 A CB 0.726 19.737 19.000 0.019 0.000 1.121 65 A HN 0.195 nan 8.150 nan 0.000 0.496 66 A N 0.033 122.906 122.820 0.088 0.000 2.462 66 A HA 0.469 4.791 4.320 0.002 0.000 0.243 66 A C -0.097 177.540 177.584 0.088 0.000 1.076 66 A CA -0.061 52.064 52.037 0.146 0.000 0.773 66 A CB -0.132 18.992 19.000 0.206 0.000 1.010 66 A HN 1.096 nan 8.150 nan 0.000 0.493 67 L N 2.461 123.764 121.223 0.133 0.000 2.277 67 L HA 0.443 4.784 4.340 0.002 0.000 0.284 67 L C 0.079 176.985 176.870 0.061 0.000 1.028 67 L CA -0.345 54.533 54.840 0.062 0.000 0.835 67 L CB 0.576 42.631 42.059 -0.007 0.000 1.215 67 L HN 0.776 nan 8.230 nan 0.000 0.425 68 K N 4.574 124.892 120.400 -0.136 0.000 2.404 68 K HA 0.480 4.802 4.320 0.002 0.000 0.257 68 K C 0.119 176.550 176.600 -0.281 0.000 1.026 68 K CA -0.533 55.527 56.287 -0.379 0.000 0.951 68 K CB 1.211 33.348 32.500 -0.605 0.000 1.203 68 K HN 0.663 nan 8.250 nan 0.000 0.446 69 G N 3.996 112.624 108.800 -0.287 0.000 2.636 69 G HA2 0.203 4.164 3.960 0.002 0.000 0.246 69 G HA3 0.203 4.164 3.960 0.002 0.000 0.246 69 G C -2.312 172.276 174.900 -0.520 0.000 1.216 69 G CA -1.047 43.732 45.100 -0.535 0.000 0.854 69 G HN 0.514 nan 8.290 nan 0.000 0.572 70 P HA 0.145 nan 4.420 nan 0.000 0.274 70 P C -0.148 176.964 177.300 -0.313 0.000 1.231 70 P CA -0.467 62.406 63.100 -0.379 0.000 0.790 70 P CB 0.821 32.329 31.700 -0.320 0.000 0.951 71 M N 2.306 121.789 119.600 -0.196 0.000 2.238 71 M HA 0.180 4.661 4.480 0.002 0.000 0.350 71 M C 0.524 176.759 176.300 -0.107 0.000 1.321 71 M CA 0.713 55.930 55.300 -0.139 0.000 1.097 71 M CB -0.764 31.768 32.600 -0.113 0.000 1.713 71 M HN 0.356 nan 8.290 nan 0.000 0.455 72 M N 3.315 122.876 119.600 -0.066 0.000 2.180 72 M HA 0.307 4.789 4.480 0.002 0.000 0.350 72 M C 0.313 176.602 176.300 -0.019 0.000 1.125 72 M CA -0.321 54.961 55.300 -0.029 0.000 1.031 72 M CB 1.445 34.058 32.600 0.021 0.000 1.623 72 M HN 0.508 nan 8.290 nan 0.000 0.451 73 K N 1.301 121.688 120.400 -0.022 0.000 2.362 73 K HA 0.333 4.654 4.320 0.002 0.000 0.245 73 K C -0.078 176.524 176.600 0.002 0.000 1.040 73 K CA -0.870 55.406 56.287 -0.018 0.000 0.961 73 K CB 0.523 33.012 32.500 -0.018 0.000 1.252 73 K HN 0.459 nan 8.250 nan 0.000 0.503 74 K N 1.845 122.248 120.400 0.005 0.000 2.484 74 K HA -0.132 4.189 4.320 0.002 0.000 0.280 74 K C -0.566 176.046 176.600 0.019 0.000 1.013 74 K CA 0.652 56.951 56.287 0.020 0.000 1.029 74 K CB 0.222 32.732 32.500 0.016 0.000 0.902 74 K HN 0.470 nan 8.250 nan 0.000 0.481 75 E N 1.326 121.542 120.200 0.026 0.000 2.637 75 E HA -0.238 4.113 4.350 0.002 0.000 0.265 75 E C -0.982 175.616 176.600 -0.003 0.000 1.073 75 E CA 1.002 57.413 56.400 0.018 0.000 0.778 75 E CB -1.223 28.490 29.700 0.022 0.000 1.362 75 E HN 0.697 nan 8.360 nan 0.000 0.413 76 Q N -0.887 118.903 119.800 -0.016 0.000 2.301 76 Q HA 0.767 5.108 4.340 0.002 0.000 0.267 76 Q C -0.282 175.641 176.000 -0.128 0.000 1.035 76 Q CA -0.244 55.515 55.803 -0.073 0.000 0.856 76 Q CB 2.291 31.000 28.738 -0.047 0.000 1.337 76 Q HN 0.205 nan 8.270 nan 0.000 0.450 77 A N 1.532 124.131 122.820 -0.367 0.000 2.423 77 A HA 0.745 5.067 4.320 0.002 0.000 0.304 77 A C -2.022 175.251 177.584 -0.518 0.000 1.104 77 A CA -0.418 51.334 52.037 -0.476 0.000 0.757 77 A CB 1.382 19.956 19.000 -0.710 0.000 1.313 77 A HN 0.666 nan 8.150 nan 0.000 0.423 78 Y N 0.330 120.495 120.300 -0.224 0.000 2.479 78 Y HA 0.614 5.165 4.550 0.002 0.000 0.338 78 Y C -0.612 175.476 175.900 0.314 0.000 1.055 78 Y CA -0.574 57.557 58.100 0.051 0.000 1.023 78 Y CB 2.156 40.652 38.460 0.060 0.000 1.287 78 Y HN 0.665 nan 8.280 nan 0.000 0.447 79 S N 5.429 121.006 115.700 -0.204 0.000 2.568 79 S HA 0.818 5.289 4.470 0.002 0.000 0.293 79 S C -1.484 172.897 174.600 -0.364 0.000 1.089 79 S CA -0.801 57.349 58.200 -0.083 0.000 0.945 79 S CB 1.595 64.842 63.200 0.077 0.000 1.077 79 S HN 0.582 nan 8.310 nan 0.000 0.485 80 L N 1.585 122.727 121.223 -0.136 0.000 2.431 80 L HA 0.530 4.871 4.340 0.002 0.000 0.266 80 L C -0.656 175.995 176.870 -0.366 0.000 0.978 80 L CA -0.624 54.003 54.840 -0.356 0.000 0.822 80 L CB 2.494 44.259 42.059 -0.491 0.000 1.310 80 L HN 0.524 nan 8.230 nan 0.000 0.409 81 T N 2.226 116.537 114.554 -0.406 0.000 2.749 81 T HA 0.515 4.866 4.350 0.002 0.000 0.287 81 T C -0.518 173.946 174.700 -0.393 0.000 0.970 81 T CA -0.192 61.756 62.100 -0.253 0.000 0.980 81 T CB 0.292 69.066 68.868 -0.157 0.000 0.924 81 T HN 0.084 nan 8.240 nan 0.000 0.456 82 F N 2.496 122.396 119.950 -0.084 0.000 2.411 82 F HA 0.316 4.844 4.527 0.002 0.000 0.350 82 F C 1.851 177.617 175.800 -0.056 0.000 1.114 82 F CA -0.725 57.217 58.000 -0.097 0.000 1.135 82 F CB 1.230 40.206 39.000 -0.040 0.000 1.120 82 F HN 0.602 nan 8.300 nan 0.000 0.495 83 T N -1.755 112.831 114.554 0.053 0.000 3.044 83 T HA 0.230 4.582 4.350 0.002 0.000 0.260 83 T C 0.107 174.850 174.700 0.072 0.000 1.019 83 T CA -0.206 61.915 62.100 0.035 0.000 0.921 83 T CB -0.004 68.847 68.868 -0.027 0.000 1.053 83 T HN 0.589 nan 8.240 nan 0.000 0.533 84 E N 0.492 120.773 120.200 0.134 0.000 2.308 84 E HA 0.630 4.982 4.350 0.002 0.000 0.275 84 E C -1.014 175.742 176.600 0.260 0.000 0.890 84 E CA -0.967 55.532 56.400 0.165 0.000 0.754 84 E CB 2.138 31.929 29.700 0.152 0.000 1.207 84 E HN 0.337 nan 8.360 nan 0.000 0.426 85 A N 2.292 125.214 122.820 0.170 0.000 2.498 85 A HA 0.644 4.965 4.320 0.002 0.000 0.239 85 A C 0.543 178.188 177.584 0.101 0.000 1.068 85 A CA 1.007 53.121 52.037 0.128 0.000 0.766 85 A CB 0.247 19.286 19.000 0.065 0.000 1.003 85 A HN 0.798 nan 8.150 nan 0.000 0.497 86 G N -0.251 108.516 108.800 -0.056 0.000 2.343 86 G HA2 0.457 4.418 3.960 0.002 0.000 0.289 86 G HA3 0.457 4.418 3.960 0.002 0.000 0.289 86 G C -0.857 173.655 174.900 -0.646 0.000 1.295 86 G CA -0.140 44.759 45.100 -0.335 0.000 0.869 86 G HN 0.972 nan 8.290 nan 0.000 0.522 87 T N 0.839 114.946 114.554 -0.744 0.000 2.792 87 T HA 0.641 4.993 4.350 0.002 0.000 0.280 87 T C -1.497 172.816 174.700 -0.644 0.000 0.990 87 T CA -0.050 61.694 62.100 -0.593 0.000 0.960 87 T CB 0.843 69.549 68.868 -0.270 0.000 0.939 87 T HN 0.423 nan 8.240 nan 0.000 0.439 88 Y N 1.484 121.854 120.300 0.117 0.000 2.326 88 Y HA 0.385 4.936 4.550 0.002 0.000 0.331 88 Y C 0.515 176.627 175.900 0.354 0.000 0.962 88 Y CA -1.270 57.005 58.100 0.291 0.000 1.167 88 Y CB 0.952 39.672 38.460 0.434 0.000 1.148 88 Y HN 0.530 nan 8.280 nan 0.000 0.463 89 D N 2.835 123.444 120.400 0.348 0.000 2.283 89 D HA 0.323 4.965 4.640 0.002 0.000 0.248 89 D C -0.794 175.531 176.300 0.040 0.000 1.072 89 D CA 0.109 54.174 54.000 0.108 0.000 0.929 89 D CB 1.749 42.563 40.800 0.023 0.000 1.182 89 D HN 0.634 nan 8.370 nan 0.000 0.433 90 Y N -1.805 118.303 120.300 -0.320 0.000 2.689 90 Y HA 0.463 5.014 4.550 0.002 0.000 0.333 90 Y C -0.828 174.903 175.900 -0.281 0.000 1.208 90 Y CA -1.070 56.651 58.100 -0.631 0.000 1.055 90 Y CB 1.379 38.878 38.460 -1.601 0.000 1.304 90 Y HN 0.461 nan 8.280 nan 0.000 0.455 91 H N -0.397 118.585 119.070 -0.147 0.000 2.942 91 H HA 0.576 5.133 4.556 0.002 0.000 0.316 91 H C -1.484 173.934 175.328 0.150 0.000 1.323 91 H CA -1.324 54.719 56.048 -0.008 0.000 1.144 91 H CB 1.546 31.251 29.762 -0.094 0.000 1.866 91 H HN 1.059 nan 8.280 nan 0.000 0.545 92 C N 2.098 121.494 119.300 0.161 0.000 2.307 92 C HA 0.277 4.739 4.460 0.002 0.000 0.340 92 C C 1.844 176.848 174.990 0.023 0.000 1.275 92 C CA 0.356 59.407 59.018 0.056 0.000 1.811 92 C CB -0.391 27.372 27.740 0.039 0.000 2.372 92 C HN 0.874 nan 8.230 nan 0.000 0.531 93 T N 5.918 120.450 114.554 -0.037 0.000 2.607 93 T HA -0.096 4.255 4.350 0.002 0.000 0.267 93 T C -0.610 174.096 174.700 0.009 0.000 1.049 93 T CA 2.313 64.458 62.100 0.074 0.000 1.162 93 T CB -0.862 68.031 68.868 0.041 0.000 0.863 93 T HN 0.793 nan 8.240 nan 0.000 0.424 94 P HA 0.009 nan 4.420 nan 0.000 0.231 94 P C -0.338 176.781 177.300 -0.301 0.000 1.168 94 P CA 1.005 63.931 63.100 -0.289 0.000 0.779 94 P CB -0.138 31.254 31.700 -0.513 0.000 0.844 95 H N -0.730 118.319 119.070 -0.035 0.000 2.418 95 H HA 0.406 4.963 4.556 0.002 0.000 0.238 95 H C 1.523 176.605 175.328 -0.409 0.000 1.403 95 H CA -0.542 55.339 56.048 -0.279 0.000 1.419 95 H CB 0.477 29.961 29.762 -0.463 0.000 1.463 95 H HN -0.036 nan 8.280 nan 0.000 0.515 96 G N 1.119 109.909 108.800 -0.017 0.000 2.498 96 G HA2 -0.270 3.691 3.960 0.002 0.000 0.219 96 G HA3 -0.270 3.691 3.960 0.002 0.000 0.219 96 G C 1.258 176.144 174.900 -0.024 0.000 1.119 96 G CA 0.441 45.550 45.100 0.016 0.000 0.766 96 G HN 0.618 nan 8.290 nan 0.000 0.552 97 F N -0.352 119.640 119.950 0.070 0.000 2.502 97 F HA 0.387 4.915 4.527 0.002 0.000 0.298 97 F C 1.321 177.143 175.800 0.037 0.000 1.111 97 F CA -0.419 57.600 58.000 0.032 0.000 1.445 97 F CB -0.315 38.696 39.000 0.019 0.000 1.081 97 F HN -0.104 nan 8.300 nan 0.000 0.558 98 M N 2.387 121.673 119.600 -0.523 0.000 2.193 98 M HA 0.309 4.790 4.480 0.002 0.000 0.342 98 M C -0.471 175.879 176.300 0.084 0.000 1.413 98 M CA 0.682 55.806 55.300 -0.294 0.000 1.191 98 M CB 0.597 32.834 32.600 -0.605 0.000 1.633 98 M HN 0.084 nan 8.290 nan 0.000 0.458 99 R N 1.353 121.936 120.500 0.137 0.000 2.750 99 R HA 0.861 5.202 4.340 0.002 0.000 0.281 99 R C -0.287 175.948 176.300 -0.108 0.000 0.972 99 R CA -0.695 55.419 56.100 0.022 0.000 0.912 99 R CB 2.468 32.738 30.300 -0.051 0.000 1.187 99 R HN 0.821 nan 8.270 nan 0.000 0.464 100 G N 0.667 109.032 108.800 -0.725 0.000 2.788 100 G HA2 0.613 4.574 3.960 0.002 0.000 0.293 100 G HA3 0.613 4.574 3.960 0.002 0.000 0.293 100 G C -1.768 172.591 174.900 -0.903 0.000 1.392 100 G CA -0.727 43.856 45.100 -0.861 0.000 0.810 100 G HN 0.527 nan 8.290 nan 0.000 0.508 101 K N -1.486 118.724 120.400 -0.317 0.000 2.578 101 K HA 0.634 4.956 4.320 0.002 0.000 0.269 101 K C -1.892 174.824 176.600 0.192 0.000 0.941 101 K CA -0.845 55.447 56.287 0.007 0.000 0.847 101 K CB 2.100 34.561 32.500 -0.065 0.000 1.397 101 K HN 0.445 nan 8.250 nan 0.000 0.422 102 V N 2.174 122.242 119.914 0.256 0.000 2.459 102 V HA 0.405 4.526 4.120 0.002 0.000 0.295 102 V C -0.648 175.366 176.094 -0.135 0.000 1.029 102 V CA -0.893 61.413 62.300 0.010 0.000 0.874 102 V CB 1.587 33.286 31.823 -0.205 0.000 0.985 102 V HN 0.586 nan 8.190 nan 0.000 0.438 103 V N 5.733 125.484 119.914 -0.272 0.000 2.311 103 V HA 0.345 4.466 4.120 0.002 0.000 0.275 103 V C -0.122 175.849 176.094 -0.205 0.000 1.022 103 V CA -0.420 61.688 62.300 -0.319 0.000 0.830 103 V CB 1.650 33.109 31.823 -0.606 0.000 1.012 103 V HN 0.649 nan 8.190 nan 0.000 0.452 104 V N 5.910 125.748 119.914 -0.126 0.000 2.370 104 V HA 0.474 4.595 4.120 0.002 0.000 0.279 104 V C 0.205 176.308 176.094 0.014 0.000 1.029 104 V CA -0.468 61.821 62.300 -0.019 0.000 0.870 104 V CB 1.275 33.175 31.823 0.129 0.000 0.984 104 V HN 0.895 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.221 120.200 0.035 0.000 2.725 105 E HA 0.000 4.351 4.350 0.002 0.000 0.291 105 E CA 0.000 56.425 56.400 0.041 0.000 0.976 105 E CB 0.000 29.735 29.700 0.058 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440