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 3f3h_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDTALIFRLA WDVKKLSFDY TPNWGRGNPN NFIDTVTFPK VLTDKAYTYR DATA SEQUENCE VAVSGRNLGV KPSYAVESDG SQKVNFLEYN SGYGIADTNT IQVFVVDPDT DATA SEQUENCE NNDFIIAQWN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.214 63.200 0.024 0.000 0.593 3 D N 1.675 122.073 120.400 -0.003 0.000 2.144 3 D HA -0.025 4.605 4.640 -0.016 0.000 0.199 3 D C 1.772 178.035 176.300 -0.062 0.000 0.984 3 D CA 2.025 56.012 54.000 -0.021 0.000 0.834 3 D CB -0.596 40.191 40.800 -0.021 0.000 0.955 3 D HN 0.697 nan 8.370 nan 0.000 0.465 4 T N 0.935 115.453 114.554 -0.060 0.000 2.684 4 T HA -0.148 4.192 4.350 -0.016 0.000 0.267 4 T C 2.077 176.754 174.700 -0.038 0.000 1.036 4 T CA 1.634 63.667 62.100 -0.112 0.000 1.148 4 T CB -0.338 68.536 68.868 0.010 0.000 0.863 4 T HN 0.202 nan 8.240 nan 0.000 0.436 5 A N 1.436 124.290 122.820 0.058 0.000 1.883 5 A HA -0.062 4.249 4.320 -0.016 0.000 0.217 5 A C 2.332 179.961 177.584 0.075 0.000 1.186 5 A CA 1.449 53.546 52.037 0.101 0.000 0.624 5 A CB -0.950 18.092 19.000 0.070 0.000 0.822 5 A HN 0.502 nan 8.150 nan 0.000 0.444 6 L N -0.854 120.385 121.223 0.026 0.000 2.046 6 L HA -0.165 4.166 4.340 -0.016 0.000 0.208 6 L C 2.501 179.373 176.870 0.004 0.000 1.077 6 L CA 1.209 56.062 54.840 0.021 0.000 0.747 6 L CB -0.605 41.459 42.059 0.008 0.000 0.896 6 L HN 0.356 nan 8.230 nan 0.000 0.432 7 I N -0.785 119.733 120.570 -0.087 0.000 2.179 7 I HA -0.298 3.863 4.170 -0.016 0.000 0.242 7 I C 2.297 178.348 176.117 -0.110 0.000 1.088 7 I CA 1.539 62.733 61.300 -0.176 0.000 1.357 7 I CB -0.259 37.499 38.000 -0.403 0.000 1.051 7 I HN 0.075 nan 8.210 nan 0.000 0.409 8 F N 0.465 120.451 119.950 0.061 0.000 2.325 8 F HA -0.060 4.459 4.527 -0.014 0.000 0.299 8 F C 2.574 178.442 175.800 0.114 0.000 1.090 8 F CA 0.884 58.929 58.000 0.075 0.000 1.392 8 F CB -0.767 38.258 39.000 0.041 0.000 1.053 8 F HN -0.069 nan 8.300 nan 0.000 0.521 9 R N 0.283 120.934 120.500 0.252 0.000 2.073 9 R HA -0.165 4.166 4.340 -0.016 0.000 0.234 9 R C 2.226 178.659 176.300 0.222 0.000 1.134 9 R CA 1.261 57.493 56.100 0.219 0.000 0.952 9 R CB -0.658 29.727 30.300 0.143 0.000 0.850 9 R HN 0.249 nan 8.270 nan 0.000 0.433 10 L N 0.657 121.969 121.223 0.149 0.000 2.042 10 L HA -0.099 4.231 4.340 -0.016 0.000 0.210 10 L C 2.210 179.164 176.870 0.139 0.000 1.076 10 L CA 2.218 57.127 54.840 0.115 0.000 0.749 10 L CB -0.697 41.408 42.059 0.078 0.000 0.893 10 L HN 0.286 nan 8.230 nan 0.000 0.432 11 A N -1.026 121.906 122.820 0.187 0.000 1.898 11 A HA -0.272 4.039 4.320 -0.016 0.000 0.216 11 A C 2.302 180.031 177.584 0.242 0.000 1.181 11 A CA 1.571 53.732 52.037 0.206 0.000 0.620 11 A CB -1.426 17.743 19.000 0.281 0.000 0.819 11 A HN 0.788 nan 8.150 nan 0.000 0.442 12 W N 0.993 122.353 121.300 0.101 0.000 2.342 12 W HA -0.194 4.456 4.660 -0.016 0.000 0.297 12 W C 0.910 177.459 176.519 0.049 0.000 1.213 12 W CA 1.891 59.277 57.345 0.067 0.000 1.251 12 W CB -0.094 29.403 29.460 0.063 0.000 1.136 12 W HN 0.392 nan 8.180 nan 0.000 0.526 13 D N 0.280 120.683 120.400 0.006 0.000 2.103 13 D HA -0.150 4.481 4.640 -0.016 0.000 0.199 13 D C 2.081 178.315 176.300 -0.111 0.000 0.978 13 D CA 2.472 56.406 54.000 -0.110 0.000 0.829 13 D CB -0.603 40.203 40.800 0.011 0.000 0.981 13 D HN 0.249 nan 8.370 nan 0.000 0.464 14 V N -3.197 116.698 119.914 -0.031 0.000 3.661 14 V HA 0.246 4.357 4.120 -0.016 0.000 0.271 14 V C 1.073 177.158 176.094 -0.014 0.000 1.315 14 V CA -0.071 62.218 62.300 -0.020 0.000 1.072 14 V CB 0.606 32.439 31.823 0.018 0.000 0.830 14 V HN -0.129 nan 8.190 nan 0.000 0.443 15 K N 0.350 120.750 120.400 -0.001 0.000 7.382 15 K HA -0.303 4.007 4.320 -0.016 0.000 0.476 15 K C 0.575 177.198 176.600 0.039 0.000 0.371 15 K CA 2.563 58.860 56.287 0.017 0.000 1.942 15 K CB -1.366 31.122 32.500 -0.019 0.000 0.717 15 K HN 0.701 nan 8.250 nan 0.000 0.835 16 K N 0.808 121.225 120.400 0.029 0.000 2.541 16 K HA 0.540 4.851 4.320 -0.016 0.000 0.250 16 K C -1.649 174.975 176.600 0.040 0.000 0.950 16 K CA -0.618 55.687 56.287 0.030 0.000 0.805 16 K CB 1.079 33.592 32.500 0.020 0.000 1.166 16 K HN 0.105 nan 8.250 nan 0.000 0.430 17 L N 1.874 123.121 121.223 0.040 0.000 2.506 17 L HA 0.506 4.836 4.340 -0.016 0.000 0.257 17 L C -1.797 175.085 176.870 0.020 0.000 0.964 17 L CA -0.091 54.789 54.840 0.066 0.000 0.836 17 L CB 2.435 44.567 42.059 0.120 0.000 1.384 17 L HN 0.552 nan 8.230 nan 0.000 0.410 18 S N 3.323 119.053 115.700 0.050 0.000 2.677 18 S HA 0.851 5.312 4.470 -0.016 0.000 0.283 18 S C -1.302 173.347 174.600 0.082 0.000 1.159 18 S CA -0.417 57.767 58.200 -0.026 0.000 1.001 18 S CB 0.468 63.658 63.200 -0.017 0.000 1.032 18 S HN 0.611 nan 8.310 nan 0.000 0.487 19 F N 1.525 121.482 119.950 0.012 0.000 2.662 19 F HA 0.861 5.373 4.527 -0.026 0.000 0.312 19 F C -1.289 174.506 175.800 -0.008 0.000 1.113 19 F CA -0.874 57.128 58.000 0.003 0.000 0.951 19 F CB 1.442 40.509 39.000 0.111 0.000 1.344 19 F HN 0.374 nan 8.300 nan 0.000 0.462 20 D N 0.991 121.518 120.400 0.213 0.000 2.470 20 D HA 0.225 4.856 4.640 -0.016 0.000 0.233 20 D C -1.645 174.696 176.300 0.068 0.000 1.372 20 D CA -0.226 53.866 54.000 0.153 0.000 0.994 20 D CB 0.883 41.699 40.800 0.026 0.000 1.377 20 D HN 0.648 nan 8.370 nan 0.000 0.586 21 Y N 1.430 121.890 120.300 0.266 0.000 2.708 21 Y HA 0.194 4.753 4.550 0.016 0.000 0.287 21 Y C 0.795 176.876 175.900 0.303 0.000 1.145 21 Y CA -0.268 57.956 58.100 0.207 0.000 1.249 21 Y CB 0.879 39.292 38.460 -0.078 0.000 1.152 21 Y HN 0.151 nan 8.280 nan 0.000 0.532 22 T N 3.996 118.725 114.554 0.292 0.000 2.793 22 T HA 0.066 4.407 4.350 -0.016 0.000 0.289 22 T C -2.519 172.236 174.700 0.091 0.000 0.956 22 T CA -1.040 61.167 62.100 0.179 0.000 1.177 22 T CB 0.299 69.223 68.868 0.094 0.000 0.897 22 T HN 0.012 nan 8.240 nan 0.000 0.533 23 P HA 0.214 nan 4.420 nan 0.000 0.271 23 P C -0.516 176.477 177.300 -0.513 0.000 1.226 23 P CA -0.399 62.446 63.100 -0.425 0.000 0.765 23 P CB 0.315 31.736 31.700 -0.464 0.000 0.835 24 N N 2.930 121.253 118.700 -0.628 0.000 2.621 24 N HA 0.222 4.953 4.740 -0.016 0.000 0.237 24 N C -1.091 174.181 175.510 -0.396 0.000 0.997 24 N CA -0.467 52.357 53.050 -0.376 0.000 0.918 24 N CB 0.236 38.575 38.487 -0.245 0.000 1.122 24 N HN 0.382 nan 8.380 nan 0.000 0.510 25 W N 1.387 122.640 121.300 -0.077 0.000 2.253 25 W HA 0.419 5.078 4.660 -0.001 0.000 0.322 25 W C 1.088 177.538 176.519 -0.116 0.000 1.342 25 W CA -0.683 56.604 57.345 -0.097 0.000 1.218 25 W CB 0.854 30.250 29.460 -0.107 0.000 1.205 25 W HN 0.327 nan 8.180 nan 0.000 0.551 26 G N 3.396 112.255 108.800 0.099 0.000 2.368 26 G HA2 0.617 4.568 3.960 -0.016 0.000 0.320 26 G HA3 0.617 4.568 3.960 -0.016 0.000 0.320 26 G C -0.690 174.236 174.900 0.043 0.000 1.158 26 G CA -1.007 44.109 45.100 0.026 0.000 0.912 26 G HN 0.450 nan 8.290 nan 0.000 0.456 27 R N 0.790 121.302 120.500 0.020 0.000 2.500 27 R HA 0.597 4.927 4.340 -0.016 0.000 0.277 27 R C 0.942 177.269 176.300 0.044 0.000 1.026 27 R CA -0.098 56.011 56.100 0.015 0.000 1.058 27 R CB 1.654 31.946 30.300 -0.014 0.000 1.078 27 R HN 0.581 nan 8.270 nan 0.000 0.509 28 G N 0.166 109.017 108.800 0.085 0.000 2.695 28 G HA2 0.135 4.086 3.960 -0.016 0.000 0.213 28 G HA3 0.135 4.086 3.960 -0.016 0.000 0.213 28 G C -0.681 174.267 174.900 0.081 0.000 1.406 28 G CA -0.320 44.831 45.100 0.084 0.000 1.049 28 G HN 0.461 nan 8.290 nan 0.000 0.573 29 N N 1.235 119.970 118.700 0.058 0.000 2.491 29 N HA 0.356 5.087 4.740 -0.016 0.000 0.274 29 N C -2.382 173.146 175.510 0.031 0.000 1.023 29 N CA -0.747 52.331 53.050 0.047 0.000 0.902 29 N CB 2.028 40.524 38.487 0.014 0.000 1.267 29 N HN 0.272 nan 8.380 nan 0.000 0.503 30 P HA 0.141 nan 4.420 nan 0.000 0.272 30 P C 0.559 177.986 177.300 0.212 0.000 1.240 30 P CA -0.246 62.954 63.100 0.166 0.000 0.791 30 P CB 0.984 32.795 31.700 0.185 0.000 0.978 31 N N 1.192 119.962 118.700 0.116 0.000 2.521 31 N HA -0.131 4.600 4.740 -0.016 0.000 0.188 31 N C 0.679 176.205 175.510 0.026 0.000 1.146 31 N CA 0.409 53.502 53.050 0.071 0.000 0.893 31 N CB -0.778 37.730 38.487 0.035 0.000 0.975 31 N HN 0.444 nan 8.380 nan 0.000 0.451 32 N N -0.107 118.601 118.700 0.013 0.000 2.550 32 N HA -0.098 4.633 4.740 -0.016 0.000 0.186 32 N C -0.552 174.783 175.510 -0.292 0.000 1.110 32 N CA 0.002 52.972 53.050 -0.134 0.000 0.912 32 N CB -0.369 38.017 38.487 -0.168 0.000 0.968 32 N HN 0.082 nan 8.380 nan 0.000 0.448 33 F N 1.311 121.227 119.950 -0.057 0.000 2.394 33 F HA 0.465 4.982 4.527 -0.017 0.000 0.340 33 F C 0.791 176.535 175.800 -0.093 0.000 1.105 33 F CA -0.824 57.142 58.000 -0.056 0.000 1.124 33 F CB 1.336 40.336 39.000 0.000 0.000 1.145 33 F HN -0.200 nan 8.300 nan 0.000 0.505 34 I N 3.616 124.194 120.570 0.014 0.000 2.321 34 I HA 0.159 4.320 4.170 -0.016 0.000 0.291 34 I C -0.220 176.044 176.117 0.245 0.000 0.998 34 I CA -0.126 61.163 61.300 -0.017 0.000 1.227 34 I CB 1.491 39.278 38.000 -0.354 0.000 1.368 34 I HN 0.637 nan 8.210 nan 0.000 0.466 35 D N 2.574 123.122 120.400 0.247 0.000 2.463 35 D HA 0.046 4.677 4.640 -0.016 0.000 0.237 35 D C 0.652 177.025 176.300 0.122 0.000 1.013 35 D CA 0.983 55.126 54.000 0.239 0.000 0.910 35 D CB 0.716 41.583 40.800 0.112 0.000 1.080 35 D HN 0.662 nan 8.370 nan 0.000 0.498 36 T N -2.805 111.728 114.554 -0.035 0.000 2.841 36 T HA 0.675 5.016 4.350 -0.016 0.000 0.296 36 T C -1.160 173.310 174.700 -0.383 0.000 1.166 36 T CA -0.884 60.939 62.100 -0.462 0.000 1.007 36 T CB 2.028 70.739 68.868 -0.262 0.000 1.253 36 T HN -0.178 nan 8.240 nan 0.000 0.511 37 V N 0.511 120.034 119.914 -0.652 0.000 2.888 37 V HA 0.775 4.886 4.120 -0.016 0.000 0.309 37 V C -1.188 174.442 176.094 -0.774 0.000 1.114 37 V CA -0.272 61.624 62.300 -0.673 0.000 0.940 37 V CB 2.440 33.756 31.823 -0.845 0.000 1.021 37 V HN 1.302 nan 8.190 nan 0.000 0.426 38 T N 6.292 120.358 114.554 -0.814 0.000 2.876 38 T HA 0.686 5.026 4.350 -0.016 0.000 0.289 38 T C -1.200 172.999 174.700 -0.835 0.000 1.014 38 T CA -0.082 61.623 62.100 -0.658 0.000 0.986 38 T CB 1.239 69.904 68.868 -0.339 0.000 1.021 38 T HN 0.377 nan 8.240 nan 0.000 0.458 39 F N 2.511 122.343 119.950 -0.197 0.000 2.449 39 F HA 0.401 4.910 4.527 -0.031 0.000 0.342 39 F C -1.862 173.820 175.800 -0.197 0.000 1.127 39 F CA -2.604 55.276 58.000 -0.199 0.000 0.975 39 F CB 1.568 40.429 39.000 -0.231 0.000 1.146 39 F HN 0.349 nan 8.300 nan 0.000 0.444 40 P HA -0.148 nan 4.420 nan 0.000 0.218 40 P C -0.202 177.067 177.300 -0.052 0.000 1.148 40 P CA 1.301 64.375 63.100 -0.044 0.000 0.822 40 P CB 0.323 32.004 31.700 -0.031 0.000 0.784 41 K N 0.030 120.372 120.400 -0.097 0.000 2.790 41 K HA 0.259 4.570 4.320 -0.016 0.000 0.253 41 K C -0.809 175.652 176.600 -0.231 0.000 1.082 41 K CA -0.470 55.759 56.287 -0.097 0.000 1.067 41 K CB 1.109 33.586 32.500 -0.038 0.000 1.284 41 K HN -0.216 nan 8.250 nan 0.000 0.529 42 V N 0.883 120.654 119.914 -0.238 0.000 3.170 42 V HA 0.513 4.623 4.120 -0.016 0.000 0.309 42 V C 0.376 176.452 176.094 -0.031 0.000 1.071 42 V CA -1.007 61.087 62.300 -0.343 0.000 1.063 42 V CB 0.859 32.603 31.823 -0.133 0.000 1.123 42 V HN 0.507 nan 8.190 nan 0.000 0.464 43 L N 2.266 123.534 121.223 0.076 0.000 2.426 43 L HA 0.352 4.682 4.340 -0.016 0.000 0.271 43 L C 1.318 178.335 176.870 0.245 0.000 1.169 43 L CA 0.456 55.383 54.840 0.144 0.000 0.836 43 L CB 1.253 43.350 42.059 0.064 0.000 1.112 43 L HN 1.037 nan 8.230 nan 0.000 0.465 44 T N -4.471 110.213 114.554 0.216 0.000 3.091 44 T HA 0.017 4.358 4.350 -0.016 0.000 0.277 44 T C 0.894 175.678 174.700 0.140 0.000 0.996 44 T CA -0.097 62.112 62.100 0.182 0.000 0.897 44 T CB -0.075 68.859 68.868 0.111 0.000 1.109 44 T HN 0.693 nan 8.240 nan 0.000 0.534 45 D N 1.527 122.031 120.400 0.172 0.000 2.277 45 D HA 0.012 4.643 4.640 -0.016 0.000 0.208 45 D C 0.589 176.860 176.300 -0.048 0.000 0.962 45 D CA 0.561 54.605 54.000 0.074 0.000 0.865 45 D CB 0.251 41.106 40.800 0.092 0.000 0.939 45 D HN 0.422 nan 8.370 nan 0.000 0.510 46 K N -0.839 119.440 120.400 -0.201 0.000 2.433 46 K HA 0.636 4.947 4.320 -0.016 0.000 0.252 46 K C -1.002 175.333 176.600 -0.443 0.000 1.015 46 K CA -0.910 55.084 56.287 -0.488 0.000 0.860 46 K CB 2.222 34.170 32.500 -0.921 0.000 1.359 46 K HN -0.115 nan 8.250 nan 0.000 0.452 47 A N 1.863 124.488 122.820 -0.324 0.000 3.118 47 A HA 0.212 4.523 4.320 -0.016 0.000 0.256 47 A C -0.875 176.627 177.584 -0.137 0.000 1.667 47 A CA -0.153 51.797 52.037 -0.145 0.000 1.338 47 A CB -1.092 17.863 19.000 -0.076 0.000 1.127 47 A HN 0.512 nan 8.150 nan 0.000 0.634 48 Y N 1.057 121.347 120.300 -0.017 0.000 2.610 48 Y HA 0.249 4.789 4.550 -0.017 0.000 0.332 48 Y C 1.611 177.435 175.900 -0.127 0.000 1.201 48 Y CA 1.074 59.114 58.100 -0.102 0.000 1.465 48 Y CB 0.505 38.868 38.460 -0.162 0.000 1.283 48 Y HN 0.579 nan 8.280 nan 0.000 0.563 49 T N -0.716 113.824 114.554 -0.023 0.000 2.905 49 T HA 0.696 5.036 4.350 -0.016 0.000 0.283 49 T C -1.404 173.187 174.700 -0.181 0.000 1.031 49 T CA -1.002 61.107 62.100 0.014 0.000 1.002 49 T CB 1.277 70.200 68.868 0.093 0.000 1.200 49 T HN 0.375 nan 8.240 nan 0.000 0.560 50 Y N -0.574 119.870 120.300 0.240 0.000 2.406 50 Y HA 0.601 5.140 4.550 -0.019 0.000 0.340 50 Y C 0.363 176.456 175.900 0.323 0.000 0.975 50 Y CA -1.104 57.157 58.100 0.269 0.000 1.056 50 Y CB 2.061 40.681 38.460 0.266 0.000 1.210 50 Y HN 0.682 nan 8.280 nan 0.000 0.448 51 R N 2.278 123.025 120.500 0.412 0.000 2.407 51 R HA 0.806 5.137 4.340 -0.016 0.000 0.303 51 R C -1.788 174.740 176.300 0.380 0.000 0.981 51 R CA -0.561 55.762 56.100 0.370 0.000 0.905 51 R CB 1.064 31.496 30.300 0.220 0.000 1.099 51 R HN 0.567 nan 8.270 nan 0.000 0.459 52 V N 3.082 123.128 119.914 0.220 0.000 2.604 52 V HA 0.714 4.825 4.120 -0.016 0.000 0.305 52 V C -0.554 175.647 176.094 0.179 0.000 1.043 52 V CA -0.759 61.602 62.300 0.101 0.000 0.888 52 V CB 1.612 33.252 31.823 -0.306 0.000 0.995 52 V HN 0.957 nan 8.190 nan 0.000 0.429 53 A N 4.041 126.987 122.820 0.210 0.000 2.386 53 A HA 0.912 5.223 4.320 -0.016 0.000 0.311 53 A C -1.174 176.454 177.584 0.074 0.000 1.068 53 A CA -0.591 51.548 52.037 0.169 0.000 0.743 53 A CB 1.974 21.133 19.000 0.265 0.000 1.258 53 A HN 0.695 nan 8.150 nan 0.000 0.429 54 V N 1.840 121.782 119.914 0.047 0.000 2.409 54 V HA 0.391 4.502 4.120 -0.016 0.000 0.290 54 V C 0.418 176.526 176.094 0.024 0.000 1.017 54 V CA -0.008 62.296 62.300 0.006 0.000 0.841 54 V CB 0.945 32.759 31.823 -0.014 0.000 1.003 54 V HN 1.291 nan 8.190 nan 0.000 0.426 55 S N 3.910 119.621 115.700 0.019 0.000 3.549 55 S HA -0.212 4.249 4.470 -0.016 0.000 0.366 55 S C 1.458 176.075 174.600 0.028 0.000 1.012 55 S CA 1.524 59.735 58.200 0.018 0.000 1.141 55 S CB -1.245 61.962 63.200 0.011 0.000 0.910 55 S HN 2.201 nan 8.310 nan 0.000 0.471 56 G N -0.012 108.814 108.800 0.044 0.000 2.199 56 G HA2 -0.305 3.646 3.960 -0.016 0.000 0.254 56 G HA3 -0.305 3.646 3.960 -0.016 0.000 0.254 56 G C -0.101 174.825 174.900 0.042 0.000 0.982 56 G CA 0.257 45.384 45.100 0.045 0.000 0.632 56 G HN 0.703 nan 8.290 nan 0.000 0.529 57 R N 0.683 121.211 120.500 0.046 0.000 2.207 57 R HA 0.352 4.683 4.340 -0.016 0.000 0.334 57 R C -0.256 176.083 176.300 0.064 0.000 1.013 57 R CA -0.735 55.394 56.100 0.048 0.000 0.858 57 R CB 0.623 30.951 30.300 0.048 0.000 1.094 57 R HN 0.155 nan 8.270 nan 0.000 0.457 58 N N 3.610 122.344 118.700 0.055 0.000 2.431 58 N HA 0.004 4.734 4.740 -0.016 0.000 0.265 58 N C 0.362 175.930 175.510 0.097 0.000 1.184 58 N CA 0.091 53.181 53.050 0.066 0.000 0.943 58 N CB 0.710 39.211 38.487 0.024 0.000 1.080 58 N HN 0.585 nan 8.380 nan 0.000 0.477 59 L N 2.466 123.777 121.223 0.147 0.000 2.607 59 L HA 0.312 4.643 4.340 -0.016 0.000 0.228 59 L C 1.331 178.355 176.870 0.257 0.000 1.123 59 L CA 0.057 55.021 54.840 0.206 0.000 0.890 59 L CB -0.901 41.319 42.059 0.269 0.000 1.103 59 L HN 0.800 nan 8.230 nan 0.000 0.468 60 G N 0.215 109.141 108.800 0.211 0.000 2.660 60 G HA2 -0.184 3.767 3.960 -0.016 0.000 0.215 60 G HA3 -0.184 3.767 3.960 -0.016 0.000 0.215 60 G C -0.754 174.319 174.900 0.287 0.000 1.345 60 G CA -0.614 44.596 45.100 0.183 0.000 0.877 60 G HN -0.129 nan 8.290 nan 0.000 0.549 61 V N 0.997 121.032 119.914 0.202 0.000 2.495 61 V HA 0.760 4.871 4.120 -0.016 0.000 0.298 61 V C 0.254 176.436 176.094 0.146 0.000 1.031 61 V CA -0.410 62.028 62.300 0.229 0.000 0.871 61 V CB 1.566 33.465 31.823 0.128 0.000 0.988 61 V HN 0.852 nan 8.190 nan 0.000 0.432 62 K N 4.462 124.979 120.400 0.195 0.000 2.477 62 K HA 0.597 4.907 4.320 -0.016 0.000 0.255 62 K C -2.984 173.697 176.600 0.135 0.000 0.952 62 K CA -1.914 54.381 56.287 0.013 0.000 0.826 62 K CB 2.637 34.917 32.500 -0.366 0.000 1.331 62 K HN 0.331 nan 8.250 nan 0.000 0.437 63 P HA 0.019 nan 4.420 nan 0.000 0.271 63 P C -0.522 176.824 177.300 0.076 0.000 1.218 63 P CA -0.338 62.827 63.100 0.107 0.000 0.780 63 P CB 0.873 32.601 31.700 0.046 0.000 0.901 64 S N 1.480 117.276 115.700 0.159 0.000 2.694 64 S HA 0.419 4.879 4.470 -0.016 0.000 0.278 64 S C -0.237 174.303 174.600 -0.099 0.000 1.152 64 S CA -0.422 57.759 58.200 -0.032 0.000 1.010 64 S CB -0.134 63.085 63.200 0.031 0.000 1.104 64 S HN 0.236 nan 8.310 nan 0.000 0.547 65 Y N 0.758 121.093 120.300 0.058 0.000 2.511 65 Y HA 0.418 4.956 4.550 -0.020 0.000 0.347 65 Y C 1.295 177.232 175.900 0.062 0.000 1.257 65 Y CA 0.018 58.141 58.100 0.038 0.000 1.469 65 Y CB -0.212 38.248 38.460 0.001 0.000 1.353 65 Y HN 0.910 nan 8.280 nan 0.000 0.617 66 A N 1.479 124.431 122.820 0.220 0.000 2.448 66 A HA 0.334 4.645 4.320 -0.016 0.000 0.239 66 A C -0.300 177.364 177.584 0.133 0.000 1.080 66 A CA -0.726 51.400 52.037 0.149 0.000 0.779 66 A CB -0.233 18.831 19.000 0.107 0.000 1.026 66 A HN 0.573 nan 8.150 nan 0.000 0.499 67 V N 3.125 123.110 119.914 0.118 0.000 2.557 67 V HA 0.012 4.123 4.120 -0.016 0.000 0.301 67 V C 0.773 176.903 176.094 0.060 0.000 1.026 67 V CA -0.006 62.351 62.300 0.094 0.000 1.137 67 V CB -0.349 31.530 31.823 0.093 0.000 0.917 67 V HN 0.906 nan 8.190 nan 0.000 0.484 68 E N 3.246 123.470 120.200 0.040 0.000 2.397 68 E HA 0.087 4.427 4.350 -0.016 0.000 0.254 68 E C 1.503 178.111 176.600 0.013 0.000 1.231 68 E CA 0.514 56.924 56.400 0.016 0.000 0.954 68 E CB 0.439 30.137 29.700 -0.004 0.000 1.024 68 E HN 0.803 nan 8.360 nan 0.000 0.481 69 S N 0.442 116.144 115.700 0.003 0.000 2.399 69 S HA -0.187 4.274 4.470 -0.016 0.000 0.231 69 S C 1.077 175.677 174.600 0.000 0.000 1.022 69 S CA 1.449 59.651 58.200 0.003 0.000 0.983 69 S CB -0.245 62.953 63.200 -0.003 0.000 0.803 69 S HN 0.565 nan 8.310 nan 0.000 0.480 70 D N 0.673 121.070 120.400 -0.006 0.000 2.363 70 D HA 0.210 4.840 4.640 -0.016 0.000 0.220 70 D C 1.469 177.765 176.300 -0.006 0.000 0.994 70 D CA 0.762 54.757 54.000 -0.009 0.000 0.890 70 D CB -0.763 40.027 40.800 -0.016 0.000 0.906 70 D HN 0.650 nan 8.370 nan 0.000 0.530 71 G N -0.062 108.739 108.800 0.001 0.000 2.176 71 G HA2 -0.259 3.692 3.960 -0.016 0.000 0.232 71 G HA3 -0.259 3.692 3.960 -0.016 0.000 0.232 71 G C 0.396 175.295 174.900 -0.002 0.000 0.986 71 G CA 0.366 45.470 45.100 0.005 0.000 0.643 71 G HN 0.817 nan 8.290 nan 0.000 0.522 72 S N -0.901 114.795 115.700 -0.007 0.000 2.645 72 S HA 0.736 5.197 4.470 -0.016 0.000 0.266 72 S C -0.187 174.423 174.600 0.016 0.000 1.258 72 S CA 0.346 58.538 58.200 -0.013 0.000 0.990 72 S CB 2.195 65.373 63.200 -0.036 0.000 0.967 72 S HN 0.836 nan 8.310 nan 0.000 0.556 73 Q N -0.012 119.804 119.800 0.027 0.000 2.295 73 Q HA 0.428 4.759 4.340 -0.016 0.000 0.268 73 Q C -1.757 174.236 176.000 -0.010 0.000 1.010 73 Q CA -0.513 55.328 55.803 0.062 0.000 0.856 73 Q CB 1.794 30.621 28.738 0.148 0.000 1.349 73 Q HN 0.802 nan 8.270 nan 0.000 0.412 74 K N 2.208 122.596 120.400 -0.019 0.000 2.182 74 K HA 0.619 4.929 4.320 -0.016 0.000 0.262 74 K C -1.455 175.063 176.600 -0.136 0.000 0.957 74 K CA -0.565 55.657 56.287 -0.109 0.000 0.842 74 K CB 1.659 34.140 32.500 -0.033 0.000 1.099 74 K HN 0.378 nan 8.250 nan 0.000 0.438 75 V N 3.947 123.665 119.914 -0.326 0.000 2.417 75 V HA 0.230 4.341 4.120 -0.016 0.000 0.291 75 V C -0.539 175.286 176.094 -0.449 0.000 1.024 75 V CA -0.974 61.112 62.300 -0.356 0.000 0.861 75 V CB 1.309 32.880 31.823 -0.420 0.000 0.985 75 V HN 0.743 nan 8.190 nan 0.000 0.436 76 N N 3.829 122.410 118.700 -0.198 0.000 2.527 76 N HA 0.326 5.057 4.740 -0.016 0.000 0.236 76 N C 0.437 175.987 175.510 0.066 0.000 0.999 76 N CA -0.569 52.413 53.050 -0.114 0.000 0.935 76 N CB 0.620 39.183 38.487 0.127 0.000 1.132 76 N HN 0.402 nan 8.380 nan 0.000 0.511 77 F N 2.056 122.104 119.950 0.164 0.000 2.269 77 F HA -0.078 4.443 4.527 -0.011 0.000 0.301 77 F C 1.722 177.657 175.800 0.224 0.000 1.082 77 F CA 0.313 58.425 58.000 0.187 0.000 1.360 77 F CB -0.415 38.649 39.000 0.108 0.000 1.041 77 F HN 0.423 nan 8.300 nan 0.000 0.512 78 L N 0.138 121.533 121.223 0.288 0.000 2.083 78 L HA -0.193 4.138 4.340 -0.016 0.000 0.209 78 L C 2.251 179.195 176.870 0.124 0.000 1.083 78 L CA 1.566 56.503 54.840 0.161 0.000 0.752 78 L CB -1.027 41.069 42.059 0.061 0.000 0.899 78 L HN 0.179 nan 8.230 nan 0.000 0.433 79 E N -1.480 118.801 120.200 0.136 0.000 2.118 79 E HA -0.245 4.096 4.350 -0.016 0.000 0.195 79 E C 2.107 178.710 176.600 0.004 0.000 0.992 79 E CA 1.601 58.013 56.400 0.020 0.000 0.804 79 E CB -0.218 29.428 29.700 -0.090 0.000 0.741 79 E HN 0.560 nan 8.360 nan 0.000 0.458 80 Y N 0.023 120.389 120.300 0.110 0.000 2.397 80 Y HA 0.029 4.568 4.550 -0.017 0.000 0.292 80 Y C 1.779 177.754 175.900 0.124 0.000 1.115 80 Y CA 0.475 58.654 58.100 0.132 0.000 1.208 80 Y CB 0.284 38.866 38.460 0.203 0.000 1.046 80 Y HN -0.042 nan 8.280 nan 0.000 0.552 81 N N 0.052 118.934 118.700 0.303 0.000 2.546 81 N HA 0.041 4.772 4.740 -0.016 0.000 0.286 81 N C -0.343 175.295 175.510 0.214 0.000 1.259 81 N CA 0.367 53.562 53.050 0.240 0.000 0.939 81 N CB 0.039 38.676 38.487 0.250 0.000 1.243 81 N HN 0.052 nan 8.380 nan 0.000 0.511 82 S N -0.644 115.145 115.700 0.147 0.000 3.382 82 S HA -0.183 4.277 4.470 -0.016 0.000 0.293 82 S C 0.906 175.482 174.600 -0.040 0.000 1.262 82 S CA 0.968 59.238 58.200 0.116 0.000 0.969 82 S CB -1.648 61.677 63.200 0.209 0.000 1.136 82 S HN 0.844 nan 8.310 nan 0.000 0.635 83 G N -1.338 107.372 108.800 -0.151 0.000 2.163 83 G HA2 -0.234 3.717 3.960 -0.016 0.000 0.213 83 G HA3 -0.234 3.717 3.960 -0.016 0.000 0.213 83 G C -0.373 174.103 174.900 -0.706 0.000 0.991 83 G CA 0.083 44.901 45.100 -0.469 0.000 0.653 83 G HN 0.751 nan 8.290 nan 0.000 0.518 84 Y N -0.112 120.218 120.300 0.049 0.000 2.512 84 Y HA 0.658 5.199 4.550 -0.015 0.000 0.348 84 Y C 1.003 176.949 175.900 0.076 0.000 0.990 84 Y CA -0.456 57.651 58.100 0.012 0.000 1.033 84 Y CB 1.309 39.753 38.460 -0.027 0.000 1.259 84 Y HN 0.312 nan 8.280 nan 0.000 0.461 85 G N 1.710 110.632 108.800 0.204 0.000 2.611 85 G HA2 0.437 4.387 3.960 -0.016 0.000 0.273 85 G HA3 0.437 4.387 3.960 -0.016 0.000 0.273 85 G C -0.770 174.356 174.900 0.376 0.000 1.305 85 G CA -0.505 44.758 45.100 0.272 0.000 1.010 85 G HN 0.438 nan 8.290 nan 0.000 0.509 86 I N 0.822 121.599 120.570 0.345 0.000 2.389 86 I HA 0.365 4.525 4.170 -0.016 0.000 0.288 86 I C 0.822 176.987 176.117 0.081 0.000 0.999 86 I CA -1.032 60.391 61.300 0.204 0.000 1.129 86 I CB 0.799 38.791 38.000 -0.014 0.000 1.288 86 I HN 0.559 nan 8.210 nan 0.000 0.444 87 A N 4.860 127.640 122.820 -0.067 0.000 2.546 87 A HA 0.046 4.356 4.320 -0.016 0.000 0.243 87 A C 1.019 178.437 177.584 -0.276 0.000 1.063 87 A CA -0.051 51.671 52.037 -0.525 0.000 0.757 87 A CB -0.131 18.596 19.000 -0.454 0.000 0.991 87 A HN 0.798 nan 8.150 nan 0.000 0.503 88 D N 1.835 122.058 120.400 -0.294 0.000 2.371 88 D HA -0.111 4.520 4.640 -0.016 0.000 0.234 88 D C 1.259 177.660 176.300 0.169 0.000 1.049 88 D CA 1.149 55.089 54.000 -0.100 0.000 0.907 88 D CB -0.778 39.908 40.800 -0.189 0.000 0.891 88 D HN 0.519 nan 8.370 nan 0.000 0.531 89 T N -3.477 111.078 114.554 0.001 0.000 3.067 89 T HA 0.002 4.343 4.350 -0.016 0.000 0.261 89 T C 0.760 175.466 174.700 0.011 0.000 1.110 89 T CA -0.175 61.928 62.100 0.004 0.000 1.113 89 T CB -0.585 68.255 68.868 -0.046 0.000 0.917 89 T HN 0.012 nan 8.240 nan 0.000 0.499 90 N N 1.313 120.025 118.700 0.020 0.000 2.444 90 N HA 0.313 5.043 4.740 -0.016 0.000 0.255 90 N C -0.610 174.933 175.510 0.056 0.000 1.255 90 N CA 0.068 53.129 53.050 0.018 0.000 0.933 90 N CB 0.561 39.045 38.487 -0.005 0.000 1.143 90 N HN 0.075 nan 8.380 nan 0.000 0.453 91 T N 1.462 116.022 114.554 0.010 0.000 2.806 91 T HA 0.446 4.786 4.350 -0.016 0.000 0.290 91 T C -0.028 174.674 174.700 0.004 0.000 0.966 91 T CA -0.184 61.915 62.100 -0.001 0.000 1.060 91 T CB 0.037 68.890 68.868 -0.024 0.000 0.927 91 T HN 0.235 nan 8.240 nan 0.000 0.485 92 I N 3.337 123.913 120.570 0.009 0.000 2.418 92 I HA 0.352 4.513 4.170 -0.016 0.000 0.287 92 I C -0.027 176.112 176.117 0.036 0.000 1.008 92 I CA -0.792 60.474 61.300 -0.058 0.000 1.104 92 I CB 1.778 39.638 38.000 -0.233 0.000 1.264 92 I HN 0.410 nan 8.210 nan 0.000 0.438 93 Q N 5.039 124.851 119.800 0.021 0.000 2.337 93 Q HA 0.692 5.022 4.340 -0.016 0.000 0.266 93 Q C -1.266 174.693 176.000 -0.069 0.000 1.023 93 Q CA -0.891 54.883 55.803 -0.049 0.000 0.829 93 Q CB 3.492 32.181 28.738 -0.083 0.000 1.306 93 Q HN 0.413 nan 8.270 nan 0.000 0.449 94 V N 3.165 122.982 119.914 -0.160 0.000 2.487 94 V HA 0.516 4.626 4.120 -0.016 0.000 0.298 94 V C -1.043 174.918 176.094 -0.222 0.000 1.028 94 V CA -0.674 61.645 62.300 0.033 0.000 0.860 94 V CB 0.805 32.824 31.823 0.328 0.000 0.991 94 V HN 0.587 nan 8.190 nan 0.000 0.427 95 F N 3.055 123.123 119.950 0.197 0.000 2.495 95 F HA 0.607 5.125 4.527 -0.014 0.000 0.327 95 F C 0.108 175.966 175.800 0.096 0.000 1.103 95 F CA -1.056 57.013 58.000 0.115 0.000 0.949 95 F CB 1.987 41.019 39.000 0.052 0.000 1.142 95 F HN 0.307 nan 8.300 nan 0.000 0.457 96 V N 4.890 124.883 119.914 0.131 0.000 2.498 96 V HA 0.492 4.603 4.120 -0.016 0.000 0.279 96 V C -0.687 175.437 176.094 0.049 0.000 1.048 96 V CA -0.414 61.804 62.300 -0.136 0.000 0.967 96 V CB 1.358 32.961 31.823 -0.367 0.000 0.988 96 V HN 0.549 nan 8.190 nan 0.000 0.473 97 V N 6.315 126.227 119.914 -0.003 0.000 2.370 97 V HA 0.319 4.430 4.120 -0.016 0.000 0.279 97 V C 0.019 176.228 176.094 0.191 0.000 1.029 97 V CA -0.700 61.649 62.300 0.082 0.000 0.870 97 V CB 1.479 33.325 31.823 0.038 0.000 0.984 97 V HN 0.938 nan 8.190 nan 0.000 0.451 98 D N 8.031 128.590 120.400 0.264 0.000 2.339 98 D HA 0.180 4.811 4.640 -0.016 0.000 0.256 98 D C -1.202 175.140 176.300 0.070 0.000 1.214 98 D CA -2.002 52.153 54.000 0.259 0.000 0.877 98 D CB 1.858 42.868 40.800 0.350 0.000 1.111 98 D HN 0.265 nan 8.370 nan 0.000 0.478 99 P HA -0.048 nan 4.420 nan 0.000 0.233 99 P C 0.319 177.591 177.300 -0.045 0.000 1.167 99 P CA 0.456 63.521 63.100 -0.058 0.000 0.770 99 P CB 0.591 32.219 31.700 -0.120 0.000 0.837 100 D N -0.515 119.861 120.400 -0.040 0.000 2.277 100 D HA -0.044 4.586 4.640 -0.016 0.000 0.208 100 D C 1.761 178.061 176.300 0.000 0.000 0.962 100 D CA 1.612 55.598 54.000 -0.024 0.000 0.865 100 D CB -0.140 40.646 40.800 -0.023 0.000 0.939 100 D HN 0.312 nan 8.370 nan 0.000 0.510 101 T N -4.639 109.926 114.554 0.018 0.000 2.993 101 T HA 0.111 4.451 4.350 -0.016 0.000 0.260 101 T C 0.600 175.300 174.700 -0.001 0.000 0.939 101 T CA 0.035 62.147 62.100 0.019 0.000 0.886 101 T CB 0.134 69.033 68.868 0.052 0.000 1.209 101 T HN -0.045 nan 8.240 nan 0.000 0.518 102 N N 1.492 120.191 118.700 -0.001 0.000 2.753 102 N HA -0.137 4.594 4.740 -0.016 0.000 0.251 102 N C -0.991 174.477 175.510 -0.070 0.000 1.097 102 N CA 0.529 53.564 53.050 -0.025 0.000 0.786 102 N CB -1.272 37.197 38.487 -0.030 0.000 1.137 102 N HN 0.434 nan 8.380 nan 0.000 0.566 103 N N 1.173 119.824 118.700 -0.081 0.000 2.530 103 N HA 0.138 4.868 4.740 -0.016 0.000 0.273 103 N C -0.490 174.763 175.510 -0.429 0.000 1.173 103 N CA 0.305 53.198 53.050 -0.262 0.000 0.967 103 N CB 0.619 38.946 38.487 -0.266 0.000 1.109 103 N HN 0.111 nan 8.380 nan 0.000 0.453 104 D N 0.720 120.770 120.400 -0.583 0.000 2.181 104 D HA 0.437 5.068 4.640 -0.016 0.000 0.248 104 D C -0.783 175.069 176.300 -0.746 0.000 1.020 104 D CA -0.014 53.711 54.000 -0.458 0.000 0.891 104 D CB 0.803 41.407 40.800 -0.327 0.000 1.187 104 D HN 0.245 nan 8.370 nan 0.000 0.443 105 F N 1.673 121.692 119.950 0.116 0.000 2.579 105 F HA 0.274 4.793 4.527 -0.014 0.000 0.325 105 F C 0.201 176.058 175.800 0.096 0.000 1.162 105 F CA -1.127 56.914 58.000 0.069 0.000 0.946 105 F CB 1.123 40.064 39.000 -0.099 0.000 1.211 105 F HN 0.102 nan 8.300 nan 0.000 0.447 106 I N 3.880 124.599 120.570 0.249 0.000 2.752 106 I HA 0.041 4.202 4.170 -0.016 0.000 0.289 106 I C 0.237 176.295 176.117 -0.098 0.000 1.197 106 I CA 0.833 62.075 61.300 -0.096 0.000 1.432 106 I CB 0.305 38.242 38.000 -0.105 0.000 1.359 106 I HN 0.716 nan 8.210 nan 0.000 0.571 107 I N 6.429 126.911 120.570 -0.146 0.000 4.730 107 I HA 0.536 4.696 4.170 -0.016 0.000 0.332 107 I C -0.101 176.061 176.117 0.076 0.000 1.299 107 I CA 0.456 61.680 61.300 -0.128 0.000 1.294 107 I CB 0.325 38.132 38.000 -0.322 0.000 1.317 107 I HN 0.670 nan 8.210 nan 0.000 0.457 108 A N 0.784 123.676 122.820 0.120 0.000 2.540 108 A HA 0.745 5.056 4.320 -0.016 0.000 0.297 108 A C -1.107 176.659 177.584 0.304 0.000 1.056 108 A CA -0.401 51.802 52.037 0.277 0.000 0.700 108 A CB 1.123 20.295 19.000 0.285 0.000 1.280 108 A HN 0.088 nan 8.150 nan 0.000 0.398 109 Q N 2.339 122.397 119.800 0.429 0.000 2.274 109 Q HA 0.382 4.712 4.340 -0.016 0.000 0.268 109 Q C -1.586 174.618 176.000 0.340 0.000 1.015 109 Q CA -0.477 55.516 55.803 0.316 0.000 0.775 109 Q CB 1.599 30.394 28.738 0.094 0.000 1.256 109 Q HN 0.860 nan 8.270 nan 0.000 0.442 110 W N 6.764 127.990 121.300 -0.122 0.000 2.351 110 W HA 0.319 4.969 4.660 -0.018 0.000 0.311 110 W C -0.493 175.858 176.519 -0.281 0.000 1.168 110 W CA 0.213 57.241 57.345 -0.528 0.000 1.200 110 W CB 0.726 29.510 29.460 -1.126 0.000 1.221 110 W HN 0.872 nan 8.180 nan 0.000 0.519 111 N N 0.000 118.101 118.700 -0.998 0.000 1.763 111 N HA 0.000 4.731 4.740 -0.016 0.000 0.220 111 N CA 0.000 52.669 53.050 -0.635 0.000 0.885 111 N CB 0.000 38.194 38.487 -0.488 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667