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 3cim_1_A DATA FIRST_RESID 3 DATA SEQUENCE IAVGMIETRG FPAVVEAADS MVKAARVTLV GYEKIGSGRV TVIVRGDVSE DATA SEQUENCE VQASVSAGIE AANRVNGGEV LSTHIIARPH ENLEYVLPIL EHHH 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.070 176.117 -0.079 0.000 1.063 3 I CA 0.000 61.259 61.300 -0.069 0.000 1.566 3 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 4 A N 4.327 127.108 122.820 -0.065 0.000 2.406 4 A HA 0.613 4.934 4.320 0.002 0.000 0.243 4 A C -0.676 176.866 177.584 -0.070 0.000 1.082 4 A CA -0.107 51.892 52.037 -0.063 0.000 0.786 4 A CB 0.957 19.923 19.000 -0.057 0.000 1.029 4 A HN 0.593 nan 8.150 nan 0.000 0.495 5 V N 1.032 120.907 119.914 -0.064 0.000 2.604 5 V HA 0.783 4.904 4.120 0.002 0.000 0.305 5 V C 0.282 176.344 176.094 -0.054 0.000 1.043 5 V CA 0.408 62.676 62.300 -0.053 0.000 0.888 5 V CB 1.730 33.530 31.823 -0.038 0.000 0.995 5 V HN 1.389 nan 8.190 nan 0.000 0.429 6 G N 5.955 114.734 108.800 -0.036 0.000 2.542 6 G HA2 0.727 4.689 3.960 0.002 0.000 0.311 6 G HA3 0.727 4.689 3.960 0.002 0.000 0.311 6 G C -1.246 173.654 174.900 0.001 0.000 1.298 6 G CA -0.784 44.298 45.100 -0.031 0.000 0.973 6 G HN 0.703 nan 8.290 nan 0.000 0.487 7 M N 1.724 121.335 119.600 0.018 0.000 2.326 7 M HA 0.488 4.969 4.480 0.002 0.000 0.292 7 M C -1.087 175.239 176.300 0.044 0.000 1.081 7 M CA -0.413 54.913 55.300 0.042 0.000 0.919 7 M CB 2.966 35.605 32.600 0.064 0.000 1.634 7 M HN 0.248 nan 8.290 nan 0.000 0.451 8 I N 1.724 122.318 120.570 0.040 0.000 2.466 8 I HA 0.365 4.536 4.170 0.002 0.000 0.289 8 I C -0.620 175.523 176.117 0.044 0.000 1.026 8 I CA -0.490 60.831 61.300 0.036 0.000 1.078 8 I CB 2.097 40.109 38.000 0.020 0.000 1.249 8 I HN 0.690 nan 8.210 nan 0.000 0.429 9 E N 5.309 125.534 120.200 0.042 0.000 2.151 9 E HA 0.486 4.837 4.350 0.002 0.000 0.275 9 E C -0.857 175.766 176.600 0.038 0.000 0.936 9 E CA -0.462 55.965 56.400 0.045 0.000 0.777 9 E CB 1.503 31.224 29.700 0.036 0.000 1.108 9 E HN 0.674 nan 8.360 nan 0.000 0.401 10 T N 1.448 116.031 114.554 0.047 0.000 2.942 10 T HA 0.493 4.844 4.350 0.002 0.000 0.289 10 T C -0.261 174.470 174.700 0.052 0.000 1.044 10 T CA -1.090 61.034 62.100 0.040 0.000 1.023 10 T CB 1.485 70.370 68.868 0.028 0.000 1.123 10 T HN 0.404 nan 8.240 nan 0.000 0.512 11 R N 0.561 121.087 120.500 0.043 0.000 2.198 11 R HA 0.595 4.936 4.340 0.002 0.000 0.339 11 R C 0.275 176.611 176.300 0.061 0.000 1.020 11 R CA 0.890 57.020 56.100 0.050 0.000 0.864 11 R CB -0.088 30.233 30.300 0.036 0.000 1.105 11 R HN 1.392 nan 8.270 nan 0.000 0.463 12 G N 3.386 112.242 108.800 0.093 0.000 2.742 12 G HA2 -0.201 3.760 3.960 0.002 0.000 0.686 12 G HA3 -0.201 3.760 3.960 0.002 0.000 0.686 12 G C -0.518 174.477 174.900 0.157 0.000 1.220 12 G CA -0.334 44.835 45.100 0.116 0.000 0.783 12 G HN 0.514 nan 8.290 nan 0.000 0.646 13 F N 3.254 123.231 119.950 0.044 0.000 2.179 13 F HA 0.220 4.746 4.527 -0.001 0.000 0.292 13 F C 0.148 175.951 175.800 0.006 0.000 1.089 13 F CA 1.699 59.725 58.000 0.043 0.000 1.295 13 F CB -0.410 38.618 39.000 0.047 0.000 1.041 13 F HN 0.375 nan 8.300 nan 0.000 0.487 14 P HA -0.184 nan 4.420 nan 0.000 0.216 14 P C 1.492 178.686 177.300 -0.175 0.000 1.150 14 P CA 2.376 65.393 63.100 -0.137 0.000 0.837 14 P CB -0.315 31.381 31.700 -0.006 0.000 0.786 15 A N -0.868 121.891 122.820 -0.101 0.000 1.969 15 A HA -0.131 4.190 4.320 0.002 0.000 0.218 15 A C 2.394 179.907 177.584 -0.118 0.000 1.169 15 A CA 1.476 53.464 52.037 -0.082 0.000 0.635 15 A CB -1.598 17.384 19.000 -0.030 0.000 0.810 15 A HN 0.114 nan 8.150 nan 0.000 0.445 16 V N -0.367 119.449 119.914 -0.164 0.000 2.548 16 V HA -0.155 3.966 4.120 0.002 0.000 0.249 16 V C 2.477 178.411 176.094 -0.266 0.000 1.055 16 V CA 1.868 64.072 62.300 -0.160 0.000 1.065 16 V CB -0.116 31.665 31.823 -0.071 0.000 0.681 16 V HN 0.362 nan 8.190 nan 0.000 0.462 17 V N -0.002 119.642 119.914 -0.450 0.000 2.358 17 V HA -0.206 3.915 4.120 0.002 0.000 0.246 17 V C 2.473 178.432 176.094 -0.225 0.000 1.047 17 V CA 2.183 64.234 62.300 -0.414 0.000 1.035 17 V CB -0.636 30.862 31.823 -0.542 0.000 0.658 17 V HN 0.651 nan 8.190 nan 0.000 0.452 18 E N 1.055 121.148 120.200 -0.179 0.000 2.077 18 E HA -0.181 4.170 4.350 0.002 0.000 0.193 18 E C 2.110 178.659 176.600 -0.086 0.000 0.989 18 E CA 1.687 58.022 56.400 -0.110 0.000 0.800 18 E CB -0.509 29.140 29.700 -0.085 0.000 0.746 18 E HN 0.490 nan 8.360 nan 0.000 0.452 19 A N 0.967 123.736 122.820 -0.085 0.000 1.883 19 A HA -0.129 4.192 4.320 0.002 0.000 0.217 19 A C 2.497 180.049 177.584 -0.054 0.000 1.186 19 A CA 2.480 54.483 52.037 -0.056 0.000 0.624 19 A CB -1.244 17.731 19.000 -0.041 0.000 0.822 19 A HN 0.423 nan 8.150 nan 0.000 0.444 20 A N -0.311 122.464 122.820 -0.076 0.000 1.877 20 A HA -0.207 4.114 4.320 0.002 0.000 0.216 20 A C 1.867 179.416 177.584 -0.059 0.000 1.186 20 A CA 2.253 54.251 52.037 -0.064 0.000 0.620 20 A CB -0.791 18.154 19.000 -0.093 0.000 0.822 20 A HN 0.560 nan 8.150 nan 0.000 0.443 21 D N -0.125 120.231 120.400 -0.073 0.000 2.097 21 D HA -0.156 4.485 4.640 0.002 0.000 0.195 21 D C 2.335 178.610 176.300 -0.041 0.000 0.989 21 D CA 2.125 56.090 54.000 -0.058 0.000 0.827 21 D CB -0.050 40.711 40.800 -0.064 0.000 0.966 21 D HN 0.489 nan 8.370 nan 0.000 0.456 22 S N -0.685 114.991 115.700 -0.041 0.000 2.383 22 S HA -0.192 4.280 4.470 0.002 0.000 0.227 22 S C 2.177 176.763 174.600 -0.024 0.000 1.026 22 S CA 0.899 59.081 58.200 -0.030 0.000 0.981 22 S CB -0.502 62.680 63.200 -0.029 0.000 0.818 22 S HN 0.263 nan 8.310 nan 0.000 0.472 23 M N 1.832 121.417 119.600 -0.025 0.000 2.067 23 M HA -0.076 4.405 4.480 0.002 0.000 0.260 23 M C 2.435 178.726 176.300 -0.015 0.000 1.069 23 M CA 1.972 57.261 55.300 -0.018 0.000 1.117 23 M CB -0.782 31.809 32.600 -0.016 0.000 1.334 23 M HN 0.449 nan 8.290 nan 0.000 0.407 24 V N -2.328 117.576 119.914 -0.017 0.000 2.809 24 V HA -0.127 3.994 4.120 0.002 0.000 0.256 24 V C 1.762 177.849 176.094 -0.012 0.000 1.080 24 V CA 1.460 63.752 62.300 -0.012 0.000 1.102 24 V CB -0.898 30.917 31.823 -0.013 0.000 0.705 24 V HN 0.397 nan 8.190 nan 0.000 0.475 25 K N 0.907 121.298 120.400 -0.015 0.000 2.305 25 K HA 0.312 4.633 4.320 0.002 0.000 0.199 25 K C 2.255 178.848 176.600 -0.011 0.000 1.047 25 K CA 1.047 57.325 56.287 -0.014 0.000 0.976 25 K CB -0.175 32.315 32.500 -0.017 0.000 0.765 25 K HN 0.560 nan 8.250 nan 0.000 0.474 26 A N 1.048 123.861 122.820 -0.012 0.000 2.067 26 A HA 0.272 4.593 4.320 0.002 0.000 0.217 26 A C 0.810 178.389 177.584 -0.009 0.000 1.156 26 A CA 1.036 53.067 52.037 -0.011 0.000 0.683 26 A CB 0.097 19.090 19.000 -0.012 0.000 0.808 26 A HN 0.260 nan 8.150 nan 0.000 0.455 27 A N -1.725 121.090 122.820 -0.008 0.000 2.564 27 A HA 0.667 4.988 4.320 0.002 0.000 0.291 27 A C -0.518 177.064 177.584 -0.004 0.000 1.102 27 A CA -0.747 51.286 52.037 -0.006 0.000 0.660 27 A CB 0.331 19.326 19.000 -0.008 0.000 1.283 27 A HN 0.100 nan 8.150 nan 0.000 0.430 28 R N 0.383 120.882 120.500 -0.002 0.000 3.268 28 R HA 0.437 4.778 4.340 0.002 0.000 0.217 28 R C -0.439 175.864 176.300 0.004 0.000 1.568 28 R CA 0.398 56.499 56.100 0.003 0.000 1.322 28 R CB -0.542 29.761 30.300 0.005 0.000 1.280 28 R HN 1.037 nan 8.270 nan 0.000 0.667 29 V N -1.293 118.624 119.914 0.004 0.000 3.001 29 V HA 0.678 4.799 4.120 0.002 0.000 0.314 29 V C -0.324 175.780 176.094 0.016 0.000 1.099 29 V CA -0.775 61.529 62.300 0.005 0.000 0.989 29 V CB 2.395 34.216 31.823 -0.003 0.000 1.040 29 V HN 0.275 nan 8.190 nan 0.000 0.434 30 T N 4.120 118.690 114.554 0.028 0.000 2.797 30 T HA 0.578 4.929 4.350 0.002 0.000 0.279 30 T C -0.508 174.218 174.700 0.043 0.000 0.991 30 T CA -0.199 61.928 62.100 0.046 0.000 0.979 30 T CB 1.267 70.188 68.868 0.088 0.000 0.943 30 T HN 0.892 nan 8.240 nan 0.000 0.444 31 L N 5.559 126.803 121.223 0.036 0.000 2.361 31 L HA 0.353 4.694 4.340 0.002 0.000 0.278 31 L C 0.883 177.802 176.870 0.082 0.000 1.113 31 L CA 0.376 55.241 54.840 0.040 0.000 0.849 31 L CB 0.477 42.541 42.059 0.009 0.000 1.155 31 L HN 0.591 nan 8.230 nan 0.000 0.452 32 V N 1.830 121.816 119.914 0.120 0.000 3.548 32 V HA 0.691 4.812 4.120 0.002 0.000 0.279 32 V C 0.541 176.798 176.094 0.273 0.000 1.446 32 V CA 0.511 62.926 62.300 0.192 0.000 1.023 32 V CB -0.001 31.897 31.823 0.125 0.000 0.820 32 V HN 0.814 nan 8.190 nan 0.000 0.438 33 G N -0.420 108.516 108.800 0.227 0.000 2.706 33 G HA2 0.567 4.528 3.960 0.002 0.000 0.297 33 G HA3 0.567 4.528 3.960 0.002 0.000 0.297 33 G C -2.382 172.683 174.900 0.276 0.000 1.403 33 G CA -0.674 44.566 45.100 0.233 0.000 0.954 33 G HN 0.417 nan 8.290 nan 0.000 0.500 34 Y N 1.129 121.509 120.300 0.133 0.000 2.332 34 Y HA 0.697 5.249 4.550 0.003 0.000 0.325 34 Y C -1.146 174.813 175.900 0.099 0.000 1.054 34 Y CA -1.525 56.642 58.100 0.113 0.000 1.119 34 Y CB 2.305 40.849 38.460 0.141 0.000 1.168 34 Y HN 0.605 nan 8.280 nan 0.000 0.439 35 E N 4.548 124.618 120.200 -0.217 0.000 2.210 35 E HA 0.495 4.846 4.350 0.002 0.000 0.266 35 E C -1.751 174.662 176.600 -0.312 0.000 0.883 35 E CA -0.696 55.550 56.400 -0.257 0.000 0.761 35 E CB 1.220 30.869 29.700 -0.084 0.000 1.156 35 E HN 0.589 nan 8.360 nan 0.000 0.412 36 K N 4.649 124.862 120.400 -0.312 0.000 2.274 36 K HA 0.441 4.762 4.320 0.002 0.000 0.262 36 K C 0.326 176.867 176.600 -0.099 0.000 0.961 36 K CA -0.356 55.814 56.287 -0.195 0.000 0.833 36 K CB 1.384 33.756 32.500 -0.213 0.000 1.102 36 K HN 0.639 nan 8.250 nan 0.000 0.436 37 I N -1.441 119.097 120.570 -0.052 0.000 4.225 37 I HA 0.378 4.549 4.170 0.002 0.000 0.327 37 I C 0.400 176.505 176.117 -0.020 0.000 1.422 37 I CA -0.429 60.850 61.300 -0.034 0.000 1.150 37 I CB 0.660 38.645 38.000 -0.027 0.000 1.192 37 I HN 0.745 nan 8.210 nan 0.000 0.440 38 G N 1.270 110.062 108.800 -0.013 0.000 2.710 38 G HA2 -0.152 3.809 3.960 0.002 0.000 0.668 38 G HA3 -0.152 3.809 3.960 0.002 0.000 0.668 38 G C 0.193 175.096 174.900 0.006 0.000 1.320 38 G CA -0.053 45.045 45.100 -0.004 0.000 0.860 38 G HN 0.990 nan 8.290 nan 0.000 0.538 39 S N -1.505 114.200 115.700 0.008 0.000 3.521 39 S HA 0.138 4.609 4.470 0.002 0.000 0.328 39 S C 2.695 177.309 174.600 0.023 0.000 1.165 39 S CA 1.985 60.193 58.200 0.013 0.000 0.941 39 S CB -1.319 61.886 63.200 0.009 0.000 0.951 39 S HN 3.104 nan 8.310 nan 0.000 0.539 40 G N 0.041 108.860 108.800 0.031 0.000 2.168 40 G HA2 -0.323 3.638 3.960 0.002 0.000 0.257 40 G HA3 -0.323 3.638 3.960 0.002 0.000 0.257 40 G C -0.151 174.787 174.900 0.063 0.000 0.997 40 G CA 0.668 45.799 45.100 0.052 0.000 0.708 40 G HN 0.855 nan 8.290 nan 0.000 0.520 41 R N -0.179 120.350 120.500 0.047 0.000 2.221 41 R HA 0.549 4.890 4.340 0.002 0.000 0.327 41 R C 0.136 176.471 176.300 0.058 0.000 1.033 41 R CA -0.072 56.057 56.100 0.048 0.000 0.887 41 R CB 1.736 32.051 30.300 0.025 0.000 1.057 41 R HN 0.518 nan 8.270 nan 0.000 0.455 42 V N -0.684 119.288 119.914 0.096 0.000 2.789 42 V HA 0.631 4.752 4.120 0.002 0.000 0.311 42 V C -0.349 175.824 176.094 0.132 0.000 1.073 42 V CA -0.774 61.608 62.300 0.135 0.000 0.921 42 V CB 2.217 34.237 31.823 0.327 0.000 1.009 42 V HN 0.618 nan 8.190 nan 0.000 0.426 43 T N 3.321 117.946 114.554 0.120 0.000 2.841 43 T HA 0.730 5.081 4.350 0.002 0.000 0.283 43 T C -0.291 174.515 174.700 0.178 0.000 1.000 43 T CA -0.491 61.675 62.100 0.111 0.000 0.977 43 T CB 1.702 70.606 68.868 0.060 0.000 0.979 43 T HN 1.301 nan 8.240 nan 0.000 0.446 44 V N 0.879 120.876 119.914 0.139 0.000 2.581 44 V HA 0.842 4.963 4.120 0.002 0.000 0.303 44 V C -0.841 175.304 176.094 0.085 0.000 1.041 44 V CA -1.019 61.361 62.300 0.135 0.000 0.907 44 V CB 1.166 33.037 31.823 0.080 0.000 0.994 44 V HN 0.776 nan 8.190 nan 0.000 0.442 45 I N 4.494 125.116 120.570 0.087 0.000 2.466 45 I HA 0.703 4.874 4.170 0.002 0.000 0.289 45 I C -0.124 176.021 176.117 0.047 0.000 1.026 45 I CA -0.681 60.654 61.300 0.059 0.000 1.078 45 I CB 2.078 40.114 38.000 0.060 0.000 1.249 45 I HN 0.789 nan 8.210 nan 0.000 0.429 46 V N 3.061 122.988 119.914 0.022 0.000 2.960 46 V HA 0.736 4.857 4.120 0.002 0.000 0.315 46 V C -0.583 175.503 176.094 -0.014 0.000 1.087 46 V CA -0.828 61.479 62.300 0.011 0.000 0.982 46 V CB 2.019 33.844 31.823 0.004 0.000 1.039 46 V HN 0.844 nan 8.190 nan 0.000 0.437 47 R N 0.812 121.297 120.500 -0.024 0.000 2.686 47 R HA 0.837 5.178 4.340 0.002 0.000 0.286 47 R C -0.210 176.062 176.300 -0.048 0.000 0.969 47 R CA 0.283 56.343 56.100 -0.068 0.000 0.898 47 R CB 2.051 32.264 30.300 -0.146 0.000 1.183 47 R HN 1.514 nan 8.270 nan 0.000 0.456 48 G N 1.674 110.441 108.800 -0.055 0.000 2.321 48 G HA2 0.088 4.049 3.960 0.002 0.000 0.296 48 G HA3 0.088 4.049 3.960 0.002 0.000 0.296 48 G C -1.718 173.162 174.900 -0.034 0.000 1.287 48 G CA -0.859 44.222 45.100 -0.032 0.000 0.846 48 G HN 0.524 nan 8.290 nan 0.000 0.508 49 D N -0.081 120.307 120.400 -0.021 0.000 2.449 49 D HA 0.241 4.882 4.640 0.002 0.000 0.236 49 D C 2.007 178.291 176.300 -0.026 0.000 1.149 49 D CA -0.093 53.894 54.000 -0.021 0.000 0.878 49 D CB 1.654 42.447 40.800 -0.013 0.000 1.198 49 D HN 0.180 nan 8.370 nan 0.000 0.446 50 V N 1.871 121.769 119.914 -0.028 0.000 2.250 50 V HA -0.297 3.824 4.120 0.002 0.000 0.250 50 V C 2.455 178.532 176.094 -0.029 0.000 1.060 50 V CA 2.310 64.590 62.300 -0.032 0.000 1.030 50 V CB -0.641 31.163 31.823 -0.030 0.000 0.643 50 V HN 0.621 nan 8.190 nan 0.000 0.445 51 S N -1.110 114.578 115.700 -0.022 0.000 2.382 51 S HA -0.196 4.275 4.470 0.002 0.000 0.228 51 S C 1.997 176.587 174.600 -0.018 0.000 1.027 51 S CA 1.436 59.625 58.200 -0.018 0.000 0.991 51 S CB -0.284 62.907 63.200 -0.014 0.000 0.823 51 S HN 0.660 nan 8.310 nan 0.000 0.469 52 E N 0.761 120.951 120.200 -0.017 0.000 2.072 52 E HA -0.060 4.292 4.350 0.002 0.000 0.191 52 E C 2.295 178.884 176.600 -0.018 0.000 0.985 52 E CA 0.992 57.383 56.400 -0.015 0.000 0.801 52 E CB -0.770 28.923 29.700 -0.011 0.000 0.750 52 E HN 0.425 nan 8.360 nan 0.000 0.452 53 V N 1.739 121.638 119.914 -0.024 0.000 2.343 53 V HA -0.279 3.842 4.120 0.002 0.000 0.247 53 V C 2.439 178.515 176.094 -0.030 0.000 1.051 53 V CA 1.803 64.085 62.300 -0.029 0.000 1.036 53 V CB -0.564 31.235 31.823 -0.040 0.000 0.654 53 V HN 0.249 nan 8.190 nan 0.000 0.451 54 Q N -0.082 119.699 119.800 -0.031 0.000 2.061 54 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 54 Q C 2.444 178.431 176.000 -0.021 0.000 0.984 54 Q CA 1.948 57.733 55.803 -0.029 0.000 0.846 54 Q CB -0.472 28.249 28.738 -0.028 0.000 0.902 54 Q HN 0.673 nan 8.270 nan 0.000 0.421 55 A N 0.993 123.802 122.820 -0.018 0.000 1.902 55 A HA -0.236 4.085 4.320 0.002 0.000 0.217 55 A C 2.273 179.849 177.584 -0.014 0.000 1.181 55 A CA 1.899 53.928 52.037 -0.014 0.000 0.623 55 A CB -0.831 18.161 19.000 -0.012 0.000 0.818 55 A HN 0.480 nan 8.150 nan 0.000 0.443 56 S N -0.365 115.326 115.700 -0.015 0.000 2.356 56 S HA -0.134 4.338 4.470 0.002 0.000 0.223 56 S C 1.778 176.370 174.600 -0.014 0.000 1.032 56 S CA 1.575 59.766 58.200 -0.014 0.000 1.005 56 S CB -0.997 62.194 63.200 -0.014 0.000 0.867 56 S HN 0.262 nan 8.310 nan 0.000 0.449 57 V N 1.786 121.691 119.914 -0.015 0.000 2.358 57 V HA -0.118 4.003 4.120 0.002 0.000 0.246 57 V C 3.029 179.117 176.094 -0.010 0.000 1.047 57 V CA 1.908 64.201 62.300 -0.012 0.000 1.035 57 V CB -1.196 30.617 31.823 -0.016 0.000 0.658 57 V HN 0.695 nan 8.190 nan 0.000 0.452 58 S N 0.020 115.714 115.700 -0.011 0.000 2.359 58 S HA -0.223 4.248 4.470 0.002 0.000 0.224 58 S C 2.149 176.744 174.600 -0.009 0.000 1.035 58 S CA 1.812 60.007 58.200 -0.009 0.000 1.018 58 S CB -0.357 62.838 63.200 -0.009 0.000 0.876 58 S HN 0.618 nan 8.310 nan 0.000 0.448 59 A N 0.713 123.526 122.820 -0.011 0.000 1.902 59 A HA 0.134 4.455 4.320 0.002 0.000 0.217 59 A C 2.365 179.941 177.584 -0.014 0.000 1.181 59 A CA 1.795 53.825 52.037 -0.012 0.000 0.623 59 A CB -1.617 17.375 19.000 -0.013 0.000 0.818 59 A HN 0.645 nan 8.150 nan 0.000 0.443 60 G N -0.016 108.776 108.800 -0.014 0.000 2.422 60 G HA2 -0.166 3.795 3.960 0.002 0.000 0.218 60 G HA3 -0.166 3.795 3.960 0.002 0.000 0.218 60 G C 1.514 176.406 174.900 -0.014 0.000 1.146 60 G CA 1.103 46.193 45.100 -0.017 0.000 0.769 60 G HN 0.483 nan 8.290 nan 0.000 0.547 61 I N 0.426 120.991 120.570 -0.008 0.000 2.179 61 I HA -0.135 4.036 4.170 0.002 0.000 0.242 61 I C 2.759 178.872 176.117 -0.007 0.000 1.088 61 I CA 1.235 62.532 61.300 -0.005 0.000 1.357 61 I CB -0.266 37.733 38.000 -0.000 0.000 1.051 61 I HN 0.226 nan 8.210 nan 0.000 0.409 62 E N 0.892 121.088 120.200 -0.008 0.000 2.085 62 E HA -0.229 4.122 4.350 0.002 0.000 0.194 62 E C 2.321 178.915 176.600 -0.011 0.000 0.994 62 E CA 1.411 57.806 56.400 -0.008 0.000 0.801 62 E CB -0.195 29.500 29.700 -0.008 0.000 0.743 62 E HN 0.531 nan 8.360 nan 0.000 0.453 63 A N 1.222 124.033 122.820 -0.015 0.000 1.897 63 A HA 0.005 4.326 4.320 0.002 0.000 0.215 63 A C 2.349 179.919 177.584 -0.022 0.000 1.181 63 A CA 1.397 53.422 52.037 -0.020 0.000 0.620 63 A CB -0.478 18.507 19.000 -0.025 0.000 0.821 63 A HN 0.280 nan 8.150 nan 0.000 0.443 64 A N 0.226 123.033 122.820 -0.022 0.000 1.969 64 A HA -0.160 4.161 4.320 0.002 0.000 0.218 64 A C 1.853 179.427 177.584 -0.015 0.000 1.169 64 A CA 1.650 53.673 52.037 -0.024 0.000 0.635 64 A CB -0.596 18.390 19.000 -0.023 0.000 0.810 64 A HN 0.502 nan 8.150 nan 0.000 0.445 65 N N -0.023 118.670 118.700 -0.010 0.000 2.205 65 N HA -0.114 4.627 4.740 0.002 0.000 0.186 65 N C 1.594 177.100 175.510 -0.007 0.000 1.015 65 N CA 1.057 54.103 53.050 -0.006 0.000 0.862 65 N CB -0.323 38.161 38.487 -0.004 0.000 0.986 65 N HN 0.536 nan 8.380 nan 0.000 0.429 66 R N -0.051 120.444 120.500 -0.010 0.000 2.297 66 R HA 0.154 4.495 4.340 0.002 0.000 0.197 66 R C 0.082 176.376 176.300 -0.010 0.000 0.943 66 R CA -0.101 55.994 56.100 -0.009 0.000 1.038 66 R CB 0.359 30.653 30.300 -0.010 0.000 0.957 66 R HN -0.051 nan 8.270 nan 0.000 0.484 67 V N 2.398 122.304 119.914 -0.013 0.000 2.740 67 V HA -0.063 4.059 4.120 0.002 0.000 0.303 67 V C 0.342 176.431 176.094 -0.007 0.000 1.054 67 V CA 0.024 62.316 62.300 -0.014 0.000 1.106 67 V CB 0.756 32.565 31.823 -0.022 0.000 0.957 67 V HN 0.314 nan 8.190 nan 0.000 0.486 68 N N 3.666 122.364 118.700 -0.004 0.000 2.429 68 N HA 0.323 5.065 4.740 0.002 0.000 0.271 68 N C 1.054 176.567 175.510 0.005 0.000 1.272 68 N CA 0.756 53.807 53.050 0.001 0.000 0.921 68 N CB 0.341 38.830 38.487 0.003 0.000 1.128 68 N HN 1.103 nan 8.380 nan 0.000 0.481 69 G N 1.696 110.500 108.800 0.007 0.000 2.148 69 G HA2 -0.234 3.727 3.960 0.002 0.000 0.254 69 G HA3 -0.234 3.727 3.960 0.002 0.000 0.254 69 G C 0.458 175.364 174.900 0.011 0.000 0.981 69 G CA -0.191 44.916 45.100 0.011 0.000 0.670 69 G HN 0.781 nan 8.290 nan 0.000 0.528 70 G N -0.335 108.468 108.800 0.005 0.000 2.406 70 G HA2 0.487 4.448 3.960 0.002 0.000 0.251 70 G HA3 0.487 4.448 3.960 0.002 0.000 0.251 70 G C -0.169 174.735 174.900 0.006 0.000 1.271 70 G CA 0.502 45.604 45.100 0.002 0.000 0.859 70 G HN 0.606 nan 8.290 nan 0.000 0.540 71 E N 2.008 122.214 120.200 0.010 0.000 2.316 71 E HA 0.338 4.690 4.350 0.002 0.000 0.254 71 E C -0.930 175.678 176.600 0.013 0.000 0.902 71 E CA -0.616 55.791 56.400 0.012 0.000 0.801 71 E CB 1.642 31.351 29.700 0.016 0.000 1.270 71 E HN 0.264 nan 8.360 nan 0.000 0.414 72 V N 6.538 126.458 119.914 0.010 0.000 2.488 72 V HA 0.110 4.231 4.120 0.002 0.000 0.277 72 V C 1.118 177.220 176.094 0.014 0.000 1.046 72 V CA 0.102 62.409 62.300 0.012 0.000 0.986 72 V CB 1.089 32.917 31.823 0.009 0.000 0.989 72 V HN 0.833 nan 8.190 nan 0.000 0.475 73 L N 3.062 124.295 121.223 0.017 0.000 2.362 73 L HA 0.303 4.644 4.340 0.002 0.000 0.204 73 L C 0.939 177.818 176.870 0.014 0.000 1.060 73 L CA 0.722 55.571 54.840 0.015 0.000 0.827 73 L CB 0.436 42.505 42.059 0.017 0.000 1.027 73 L HN 0.687 nan 8.230 nan 0.000 0.474 74 S N -1.485 114.227 115.700 0.019 0.000 2.537 74 S HA 0.506 4.977 4.470 0.002 0.000 0.271 74 S C -0.972 173.650 174.600 0.037 0.000 1.148 74 S CA -0.396 57.816 58.200 0.021 0.000 0.868 74 S CB 2.060 65.267 63.200 0.011 0.000 1.115 74 S HN 0.063 nan 8.310 nan 0.000 0.461 75 T N 1.545 116.131 114.554 0.054 0.000 2.900 75 T HA 0.720 5.071 4.350 0.002 0.000 0.303 75 T C -1.924 172.868 174.700 0.155 0.000 1.142 75 T CA -0.272 61.874 62.100 0.076 0.000 1.007 75 T CB 1.552 70.449 68.868 0.048 0.000 1.156 75 T HN 0.860 nan 8.240 nan 0.000 0.490 76 H N 1.330 120.400 119.070 -0.001 0.000 3.094 76 H HA 0.623 5.181 4.556 0.003 0.000 0.335 76 H C -1.703 173.623 175.328 -0.004 0.000 1.254 76 H CA -0.513 55.533 56.048 -0.003 0.000 1.240 76 H CB 0.994 30.753 29.762 -0.004 0.000 1.936 76 H HN 0.654 nan 8.280 nan 0.000 0.536 77 I N 4.885 125.102 120.570 -0.589 0.000 2.509 77 I HA 0.394 4.566 4.170 0.002 0.000 0.293 77 I C -0.496 175.287 176.117 -0.557 0.000 1.020 77 I CA -0.708 60.349 61.300 -0.405 0.000 1.088 77 I CB 1.882 39.747 38.000 -0.224 0.000 1.267 77 I HN 0.398 nan 8.210 nan 0.000 0.430 78 I N 4.835 125.246 120.570 -0.266 0.000 2.382 78 I HA 0.349 4.520 4.170 0.002 0.000 0.286 78 I C 0.999 177.062 176.117 -0.089 0.000 1.002 78 I CA -0.271 60.944 61.300 -0.143 0.000 1.135 78 I CB 2.027 40.007 38.000 -0.032 0.000 1.288 78 I HN 0.735 nan 8.210 nan 0.000 0.448 79 A N 6.082 128.858 122.820 -0.073 0.000 1.930 79 A HA 0.060 4.382 4.320 0.002 0.000 0.217 79 A C 1.303 178.863 177.584 -0.040 0.000 1.175 79 A CA 1.197 53.202 52.037 -0.054 0.000 0.627 79 A CB -0.005 18.969 19.000 -0.043 0.000 0.815 79 A HN 0.722 nan 8.150 nan 0.000 0.443 80 R N 0.158 120.642 120.500 -0.027 0.000 2.644 80 R HA 0.259 4.600 4.340 0.002 0.000 0.271 80 R C -2.884 173.412 176.300 -0.007 0.000 1.687 80 R CA -1.419 54.667 56.100 -0.022 0.000 1.655 80 R CB 1.142 31.430 30.300 -0.019 0.000 1.285 80 R HN 0.309 nan 8.270 nan 0.000 0.643 81 P HA -0.063 nan 4.420 nan 0.000 0.269 81 P C -0.562 176.763 177.300 0.041 0.000 1.209 81 P CA -0.047 63.067 63.100 0.023 0.000 0.776 81 P CB 0.664 32.368 31.700 0.005 0.000 0.876 82 H N 2.553 121.613 119.070 -0.016 0.000 2.815 82 H HA -0.037 4.520 4.556 0.002 0.000 0.350 82 H C 1.450 176.770 175.328 -0.013 0.000 1.080 82 H CA 0.539 56.579 56.048 -0.012 0.000 1.433 82 H CB 0.944 30.697 29.762 -0.016 0.000 1.432 82 H HN 0.586 nan 8.280 nan 0.000 0.592 83 E N 2.754 122.898 120.200 -0.093 0.000 2.171 83 E HA -0.298 4.053 4.350 0.002 0.000 0.197 83 E C 1.374 178.083 176.600 0.182 0.000 0.997 83 E CA 1.542 57.972 56.400 0.051 0.000 0.810 83 E CB -0.240 29.457 29.700 -0.005 0.000 0.738 83 E HN 0.734 nan 8.360 nan 0.000 0.467 84 N N -0.030 118.880 118.700 0.350 0.000 2.289 84 N HA -0.140 4.601 4.740 0.002 0.000 0.184 84 N C 1.552 176.873 175.510 -0.315 0.000 1.016 84 N CA 0.346 53.397 53.050 0.001 0.000 0.872 84 N CB 0.037 38.523 38.487 -0.002 0.000 0.973 84 N HN 0.091 nan 8.380 nan 0.000 0.433 85 L N 1.351 122.514 121.223 -0.100 0.000 2.201 85 L HA -0.059 4.282 4.340 0.002 0.000 0.212 85 L C 1.978 178.767 176.870 -0.136 0.000 1.105 85 L CA 1.351 56.111 54.840 -0.135 0.000 0.775 85 L CB -0.376 41.657 42.059 -0.043 0.000 0.913 85 L HN 0.183 nan 8.230 nan 0.000 0.440 86 E N -1.187 118.976 120.200 -0.062 0.000 2.153 86 E HA -0.228 4.123 4.350 0.002 0.000 0.194 86 E C 1.499 178.136 176.600 0.061 0.000 0.988 86 E CA 1.484 57.896 56.400 0.021 0.000 0.811 86 E CB -0.115 29.640 29.700 0.091 0.000 0.746 86 E HN 0.743 nan 8.360 nan 0.000 0.466 87 Y N -2.684 117.631 120.300 0.024 0.000 2.458 87 Y HA 0.305 4.856 4.550 0.003 0.000 0.256 87 Y C 1.378 177.284 175.900 0.010 0.000 1.159 87 Y CA -0.163 57.947 58.100 0.017 0.000 1.261 87 Y CB 0.155 38.628 38.460 0.021 0.000 1.119 87 Y HN -0.214 nan 8.280 nan 0.000 0.524 88 V N 0.198 119.984 119.914 -0.213 0.000 3.013 88 V HA 0.194 4.315 4.120 0.002 0.000 0.238 88 V C 0.470 176.520 176.094 -0.074 0.000 1.161 88 V CA 0.065 62.279 62.300 -0.142 0.000 1.170 88 V CB 0.395 32.069 31.823 -0.249 0.000 0.917 88 V HN 0.170 nan 8.190 nan 0.000 0.478 89 L N 2.289 123.463 121.223 -0.082 0.000 2.325 89 L HA 0.432 4.773 4.340 0.002 0.000 0.278 89 L C -2.079 174.775 176.870 -0.028 0.000 1.023 89 L CA -1.522 53.289 54.840 -0.049 0.000 0.811 89 L CB 1.865 43.893 42.059 -0.051 0.000 1.249 89 L HN 0.058 nan 8.230 nan 0.000 0.431 90 P HA 0.083 nan 4.420 nan 0.000 0.226 90 P C 0.805 178.104 177.300 -0.002 0.000 1.758 90 P CA 0.054 63.145 63.100 -0.015 0.000 0.896 90 P CB -0.309 31.380 31.700 -0.019 0.000 1.784 91 I N -3.627 116.941 120.570 -0.003 0.000 2.716 91 I HA 0.025 4.196 4.170 0.002 0.000 0.259 91 I C 1.641 177.764 176.117 0.010 0.000 1.172 91 I CA 0.733 62.037 61.300 0.006 0.000 1.478 91 I CB -0.543 37.455 38.000 -0.002 0.000 1.104 91 I HN -0.167 nan 8.210 nan 0.000 0.439 92 L N 0.882 122.106 121.223 0.003 0.000 3.141 92 L HA 0.409 4.750 4.340 0.002 0.000 0.267 92 L C 1.846 178.703 176.870 -0.022 0.000 1.281 92 L CA 0.149 54.996 54.840 0.013 0.000 1.037 92 L CB -0.826 41.247 42.059 0.023 0.000 1.407 92 L HN 0.316 nan 8.230 nan 0.000 0.566 93 E N -0.704 119.459 120.200 -0.061 0.000 2.118 93 E HA -0.219 4.132 4.350 0.002 0.000 0.195 93 E C 0.950 177.318 176.600 -0.386 0.000 0.992 93 E CA 1.646 57.919 56.400 -0.213 0.000 0.804 93 E CB 0.114 29.654 29.700 -0.266 0.000 0.741 93 E HN 0.895 nan 8.360 nan 0.000 0.458 94 H N -1.367 117.668 119.070 -0.060 0.000 2.486 94 H HA 0.078 4.634 4.556 0.001 0.000 0.284 94 H C -0.301 174.901 175.328 -0.210 0.000 1.103 94 H CA -0.143 55.845 56.048 -0.099 0.000 1.089 94 H CB -0.064 29.734 29.762 0.059 0.000 1.603 94 H HN 0.191 nan 8.280 nan 0.000 0.557 95 H N 0.926 119.818 119.070 -0.297 0.000 2.723 95 H HA 0.230 4.787 4.556 0.002 0.000 0.294 95 H C -0.717 174.360 175.328 -0.419 0.000 1.079 95 H CA 0.068 55.980 56.048 -0.227 0.000 1.411 95 H CB 0.420 30.118 29.762 -0.106 0.000 1.439 95 H HN 0.409 nan 8.280 nan 0.000 0.474 96 H N 0.000 118.848 119.070 -0.370 0.000 2.539 96 H HA 0.000 4.557 4.556 0.002 0.000 0.296 96 H CA 0.000 55.864 56.048 -0.307 0.000 1.023 96 H CB 0.000 29.701 29.762 -0.101 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496