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 1c5e_1_B DATA FIRST_RESID 15 DATA SEQUENCE SDPAHTATAP GGLSAKAPAM TPLMLDTSSR KLVAWDGTTD GAAVGILAVA DATA SEQUENCE ADQTSTTLTF YKSGTFRYED VLWPEAASDE TKKRTAFAGT AISIV 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.551 174.600 -0.082 0.000 1.055 15 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 15 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 16 D N 3.897 124.228 120.400 -0.115 0.000 2.467 16 D HA 0.467 5.107 4.640 0.001 0.000 0.220 16 D C -2.491 173.681 176.300 -0.213 0.000 1.103 16 D CA -1.668 52.246 54.000 -0.143 0.000 0.886 16 D CB 0.955 41.669 40.800 -0.143 0.000 1.025 16 D HN 0.071 nan 8.370 nan 0.000 0.514 17 P HA 0.190 nan 4.420 nan 0.000 0.268 17 P C -0.920 176.092 177.300 -0.481 0.000 1.204 17 P CA -0.490 62.386 63.100 -0.373 0.000 0.768 17 P CB 0.969 32.361 31.700 -0.514 0.000 0.842 18 A N 3.881 126.487 122.820 -0.356 0.000 2.621 18 A HA 0.261 4.582 4.320 0.001 0.000 0.329 18 A C 0.112 177.685 177.584 -0.018 0.000 1.458 18 A CA -0.545 51.369 52.037 -0.204 0.000 1.052 18 A CB -0.562 18.277 19.000 -0.267 0.000 1.142 18 A HN 0.519 nan 8.150 nan 0.000 0.523 19 H N 1.761 120.896 119.070 0.108 0.000 2.683 19 H HA 0.337 4.894 4.556 0.001 0.000 0.339 19 H C 0.937 176.296 175.328 0.051 0.000 1.081 19 H CA 0.722 56.805 56.048 0.058 0.000 1.432 19 H CB 1.092 30.859 29.762 0.008 0.000 1.462 19 H HN 0.683 nan 8.280 nan 0.000 0.557 20 T N -0.410 114.196 114.554 0.087 0.000 2.936 20 T HA 0.819 5.170 4.350 0.001 0.000 0.282 20 T C 0.059 174.592 174.700 -0.278 0.000 1.003 20 T CA -0.777 61.230 62.100 -0.153 0.000 1.005 20 T CB 2.003 70.748 68.868 -0.206 0.000 1.097 20 T HN 0.708 nan 8.240 nan 0.000 0.532 21 A N 0.384 122.869 122.820 -0.559 0.000 2.602 21 A HA 0.833 5.153 4.320 0.001 0.000 0.290 21 A C -0.272 176.975 177.584 -0.563 0.000 1.114 21 A CA -0.697 50.958 52.037 -0.636 0.000 0.683 21 A CB 1.522 19.946 19.000 -0.961 0.000 1.281 21 A HN 1.237 nan 8.150 nan 0.000 0.416 22 T N -0.852 113.587 114.554 -0.191 0.000 2.900 22 T HA 0.871 5.222 4.350 0.001 0.000 0.295 22 T C -0.639 174.212 174.700 0.252 0.000 1.044 22 T CA 0.325 62.467 62.100 0.070 0.000 0.995 22 T CB 1.434 70.314 68.868 0.019 0.000 1.072 22 T HN 2.438 nan 8.240 nan 0.000 0.473 23 A N 3.914 126.905 122.820 0.286 0.000 2.601 23 A HA 0.813 5.133 4.320 0.001 0.000 0.291 23 A C -3.188 174.449 177.584 0.089 0.000 1.075 23 A CA -1.498 50.652 52.037 0.188 0.000 0.671 23 A CB 0.907 20.025 19.000 0.197 0.000 1.277 23 A HN 0.654 nan 8.150 nan 0.000 0.417 24 P HA 0.309 nan 4.420 nan 0.000 0.264 24 P C 0.196 177.497 177.300 0.002 0.000 1.183 24 P CA 0.700 63.812 63.100 0.021 0.000 0.763 24 P CB 0.706 32.414 31.700 0.014 0.000 0.807 25 G N 1.486 110.287 108.800 0.002 0.000 2.388 25 G HA2 0.526 4.487 3.960 0.001 0.000 0.330 25 G HA3 0.526 4.487 3.960 0.001 0.000 0.330 25 G C 0.124 175.019 174.900 -0.008 0.000 1.142 25 G CA -0.843 44.252 45.100 -0.010 0.000 0.908 25 G HN 0.550 nan 8.290 nan 0.000 0.473 26 G N 1.372 110.164 108.800 -0.013 0.000 4.543 26 G HA2 0.369 4.330 3.960 0.001 0.000 0.286 26 G HA3 0.369 4.330 3.960 0.001 0.000 0.286 26 G C 0.354 175.250 174.900 -0.007 0.000 1.112 26 G CA -0.456 44.639 45.100 -0.008 0.000 0.870 26 G HN 0.533 nan 8.290 nan 0.000 0.540 27 L N 1.382 122.601 121.223 -0.006 0.000 2.514 27 L HA 0.097 4.438 4.340 0.001 0.000 0.280 27 L C 2.002 178.871 176.870 -0.002 0.000 1.223 27 L CA 0.133 54.971 54.840 -0.004 0.000 0.864 27 L CB 1.176 43.233 42.059 -0.003 0.000 1.118 27 L HN 0.329 nan 8.230 nan 0.000 0.494 28 S N 0.781 116.480 115.700 -0.002 0.000 2.501 28 S HA 0.372 4.842 4.470 0.001 0.000 0.220 28 S C 0.490 175.088 174.600 -0.003 0.000 0.997 28 S CA 0.183 58.381 58.200 -0.003 0.000 0.919 28 S CB 0.293 63.490 63.200 -0.004 0.000 0.778 28 S HN 0.773 nan 8.310 nan 0.000 0.523 29 A N 0.563 123.382 122.820 -0.002 0.000 2.564 29 A HA 0.646 4.967 4.320 0.001 0.000 0.291 29 A C -1.611 175.972 177.584 -0.001 0.000 1.102 29 A CA -1.227 50.809 52.037 -0.002 0.000 0.660 29 A CB 0.499 19.497 19.000 -0.002 0.000 1.283 29 A HN 0.234 nan 8.150 nan 0.000 0.430 30 K N 0.218 120.618 120.400 -0.000 0.000 2.436 30 K HA 0.505 4.826 4.320 0.001 0.000 0.275 30 K C -0.058 176.543 176.600 0.001 0.000 0.999 30 K CA 0.889 57.176 56.287 -0.000 0.000 0.980 30 K CB 0.782 33.282 32.500 -0.000 0.000 0.919 30 K HN 1.063 nan 8.250 nan 0.000 0.484 31 A N 3.869 126.690 122.820 0.001 0.000 2.398 31 A HA 0.522 4.843 4.320 0.001 0.000 0.301 31 A C -2.591 174.992 177.584 -0.001 0.000 1.041 31 A CA -1.741 50.296 52.037 0.001 0.000 0.711 31 A CB 0.979 19.981 19.000 0.003 0.000 1.240 31 A HN 0.515 nan 8.150 nan 0.000 0.420 32 P HA 0.412 nan 4.420 nan 0.000 0.276 32 P C 0.220 177.516 177.300 -0.006 0.000 1.244 32 P CA 0.002 63.100 63.100 -0.003 0.000 0.801 32 P CB 1.013 32.710 31.700 -0.005 0.000 1.006 33 A N 3.231 126.051 122.820 -0.000 0.000 2.555 33 A HA 0.237 4.557 4.320 0.001 0.000 0.233 33 A C 1.102 178.684 177.584 -0.004 0.000 1.060 33 A CA 0.636 52.677 52.037 0.007 0.000 0.759 33 A CB -0.779 18.239 19.000 0.030 0.000 0.995 33 A HN 0.722 nan 8.150 nan 0.000 0.506 34 M N -0.701 118.892 119.600 -0.011 0.000 3.037 34 M HA -0.119 4.362 4.480 0.001 0.000 0.220 34 M C 0.346 176.557 176.300 -0.148 0.000 0.559 34 M CA 1.187 56.434 55.300 -0.090 0.000 0.838 34 M CB -3.217 29.327 32.600 -0.092 0.000 2.985 34 M HN 0.713 nan 8.290 nan 0.000 0.320 35 T N 3.006 117.514 114.554 -0.077 0.000 2.761 35 T HA 0.435 4.785 4.350 0.001 0.000 0.296 35 T C -2.165 172.528 174.700 -0.011 0.000 0.934 35 T CA -0.756 61.316 62.100 -0.046 0.000 1.091 35 T CB 1.125 69.990 68.868 -0.004 0.000 0.896 35 T HN 0.038 nan 8.240 nan 0.000 0.515 36 P HA 0.214 nan 4.420 nan 0.000 0.268 36 P C -0.695 176.715 177.300 0.184 0.000 1.205 36 P CA -0.108 63.103 63.100 0.185 0.000 0.771 36 P CB 0.482 32.394 31.700 0.352 0.000 0.858 37 L N 3.141 124.436 121.223 0.120 0.000 2.333 37 L HA 0.673 5.013 4.340 0.001 0.000 0.269 37 L C 0.436 177.318 176.870 0.020 0.000 1.010 37 L CA -0.880 53.988 54.840 0.046 0.000 0.818 37 L CB 1.572 43.574 42.059 -0.095 0.000 1.306 37 L HN 0.383 nan 8.230 nan 0.000 0.430 38 M N 0.877 120.501 119.600 0.040 0.000 2.719 38 M HA 0.615 5.095 4.480 0.001 0.000 0.291 38 M C -1.606 174.683 176.300 -0.018 0.000 1.264 38 M CA -0.916 54.394 55.300 0.017 0.000 0.811 38 M CB 2.147 34.837 32.600 0.150 0.000 1.756 38 M HN 0.309 nan 8.290 nan 0.000 0.464 39 L N 1.275 122.487 121.223 -0.018 0.000 2.334 39 L HA 0.344 4.685 4.340 0.001 0.000 0.277 39 L C -0.478 176.395 176.870 0.005 0.000 1.075 39 L CA -0.406 54.421 54.840 -0.021 0.000 0.804 39 L CB 1.188 43.234 42.059 -0.021 0.000 1.174 39 L HN 0.779 nan 8.230 nan 0.000 0.438 40 D N 0.550 120.950 120.400 -0.001 0.000 2.417 40 D HA -0.009 4.632 4.640 0.001 0.000 0.250 40 D C 1.250 177.554 176.300 0.006 0.000 1.166 40 D CA -0.110 53.893 54.000 0.006 0.000 0.881 40 D CB 1.143 41.943 40.800 0.001 0.000 1.164 40 D HN 0.656 nan 8.370 nan 0.000 0.467 41 T N 0.076 114.636 114.554 0.011 0.000 3.035 41 T HA -0.084 4.266 4.350 0.001 0.000 0.268 41 T C 1.591 176.295 174.700 0.006 0.000 1.109 41 T CA 0.666 62.772 62.100 0.009 0.000 1.119 41 T CB 0.046 68.921 68.868 0.012 0.000 0.900 41 T HN 0.220 nan 8.240 nan 0.000 0.503 42 S N 1.918 117.621 115.700 0.005 0.000 2.398 42 S HA 0.027 4.498 4.470 0.001 0.000 0.220 42 S C 2.428 177.029 174.600 0.002 0.000 1.046 42 S CA 0.761 58.963 58.200 0.003 0.000 0.953 42 S CB -0.163 63.039 63.200 0.003 0.000 0.856 42 S HN 0.759 nan 8.310 nan 0.000 0.506 43 S N 0.963 116.664 115.700 0.001 0.000 2.501 43 S HA 0.178 4.649 4.470 0.001 0.000 0.220 43 S C 0.691 175.291 174.600 -0.001 0.000 0.997 43 S CA -0.115 58.085 58.200 0.000 0.000 0.919 43 S CB -0.232 62.968 63.200 -0.001 0.000 0.778 43 S HN 0.398 nan 8.310 nan 0.000 0.523 44 R N 0.602 121.100 120.500 -0.002 0.000 3.953 44 R HA -0.125 4.216 4.340 0.001 0.000 0.340 44 R C -0.743 175.549 176.300 -0.013 0.000 1.195 44 R CA 0.923 57.020 56.100 -0.006 0.000 0.929 44 R CB -2.243 28.056 30.300 -0.001 0.000 1.402 44 R HN 0.538 nan 8.270 nan 0.000 0.540 45 K N 1.173 121.565 120.400 -0.014 0.000 2.219 45 K HA 0.271 4.592 4.320 0.001 0.000 0.258 45 K C 0.728 177.302 176.600 -0.043 0.000 1.008 45 K CA -0.320 55.953 56.287 -0.023 0.000 0.928 45 K CB 0.473 32.964 32.500 -0.015 0.000 0.983 45 K HN 0.018 nan 8.250 nan 0.000 0.484 46 L N 2.434 123.615 121.223 -0.071 0.000 2.367 46 L HA 0.171 4.511 4.340 0.001 0.000 0.275 46 L C 0.056 176.890 176.870 -0.060 0.000 1.129 46 L CA -0.334 54.441 54.840 -0.108 0.000 0.839 46 L CB 0.660 42.600 42.059 -0.198 0.000 1.133 46 L HN 0.420 nan 8.230 nan 0.000 0.453 47 V N 0.588 120.479 119.914 -0.039 0.000 3.160 47 V HA 0.839 4.960 4.120 0.001 0.000 0.310 47 V C -0.001 176.105 176.094 0.021 0.000 1.181 47 V CA -1.125 61.172 62.300 -0.006 0.000 1.047 47 V CB 1.661 33.488 31.823 0.006 0.000 1.068 47 V HN 0.778 nan 8.190 nan 0.000 0.441 48 A N 1.290 124.132 122.820 0.036 0.000 2.511 48 A HA 0.388 4.708 4.320 0.001 0.000 0.242 48 A C -0.361 177.310 177.584 0.145 0.000 1.069 48 A CA -0.088 51.996 52.037 0.077 0.000 0.763 48 A CB -0.291 18.739 19.000 0.049 0.000 1.001 48 A HN 1.375 nan 8.150 nan 0.000 0.498 49 W N 3.332 124.626 121.300 -0.010 0.000 2.257 49 W HA 0.161 4.822 4.660 0.001 0.000 0.337 49 W C 0.595 177.121 176.519 0.012 0.000 1.321 49 W CA 0.364 57.706 57.345 -0.004 0.000 1.267 49 W CB 0.400 29.862 29.460 0.003 0.000 1.187 49 W HN 0.869 nan 8.180 nan 0.000 0.565 50 D N 2.504 122.719 120.400 -0.309 0.000 2.269 50 D HA -0.016 4.625 4.640 0.001 0.000 0.208 50 D C 1.827 177.675 176.300 -0.753 0.000 0.963 50 D CA 1.258 55.017 54.000 -0.402 0.000 0.864 50 D CB -0.564 40.095 40.800 -0.235 0.000 0.936 50 D HN 0.764 nan 8.370 nan 0.000 0.505 51 G N -0.621 107.135 108.800 -1.740 0.000 2.199 51 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 51 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 51 G C 1.130 175.425 174.900 -1.009 0.000 0.982 51 G CA 1.240 45.255 45.100 -1.808 0.000 0.632 51 G HN 0.727 nan 8.290 nan 0.000 0.529 52 T N -3.548 110.630 114.554 -0.626 0.000 2.954 52 T HA 0.348 4.699 4.350 0.001 0.000 0.252 52 T C 0.851 175.525 174.700 -0.042 0.000 0.983 52 T CA 1.129 63.090 62.100 -0.232 0.000 0.941 52 T CB 0.534 69.299 68.868 -0.172 0.000 1.141 52 T HN 0.375 nan 8.240 nan 0.000 0.500 53 T N 3.934 118.516 114.554 0.048 0.000 2.738 53 T HA 0.299 4.650 4.350 0.001 0.000 0.294 53 T C -0.675 174.220 174.700 0.325 0.000 0.914 53 T CA -0.442 61.762 62.100 0.175 0.000 1.052 53 T CB 0.456 69.426 68.868 0.170 0.000 0.897 53 T HN 0.212 nan 8.240 nan 0.000 0.522 54 D N 2.490 123.003 120.400 0.190 0.000 2.458 54 D HA 0.310 4.950 4.640 0.001 0.000 0.243 54 D C 1.466 177.818 176.300 0.087 0.000 1.146 54 D CA 0.977 55.071 54.000 0.157 0.000 0.877 54 D CB 0.720 41.570 40.800 0.083 0.000 1.176 54 D HN 0.841 nan 8.370 nan 0.000 0.461 55 G N 1.941 110.743 108.800 0.003 0.000 2.168 55 G HA2 -0.326 3.635 3.960 0.001 0.000 0.263 55 G HA3 -0.326 3.635 3.960 0.001 0.000 0.263 55 G C 1.030 175.857 174.900 -0.122 0.000 0.977 55 G CA 0.625 45.673 45.100 -0.086 0.000 0.659 55 G HN 0.687 nan 8.290 nan 0.000 0.533 56 A N -0.409 122.351 122.820 -0.100 0.000 2.123 56 A HA 0.719 5.039 4.320 0.001 0.000 0.214 56 A C 1.715 179.127 177.584 -0.286 0.000 1.152 56 A CA 1.690 53.676 52.037 -0.085 0.000 0.728 56 A CB -0.126 18.958 19.000 0.139 0.000 0.814 56 A HN 2.078 nan 8.150 nan 0.000 0.464 57 A N 0.106 122.489 122.820 -0.729 0.000 2.477 57 A HA 0.429 4.750 4.320 0.001 0.000 0.246 57 A C 1.018 178.403 177.584 -0.333 0.000 1.078 57 A CA 0.467 52.034 52.037 -0.784 0.000 0.770 57 A CB 0.251 18.312 19.000 -1.565 0.000 1.011 57 A HN 1.229 nan 8.150 nan 0.000 0.494 58 V N 0.082 119.938 119.914 -0.096 0.000 3.548 58 V HA 0.653 4.774 4.120 0.001 0.000 0.279 58 V C 0.612 176.809 176.094 0.171 0.000 1.446 58 V CA 0.715 63.039 62.300 0.041 0.000 1.023 58 V CB -0.381 31.422 31.823 -0.033 0.000 0.820 58 V HN 1.632 nan 8.190 nan 0.000 0.438 59 G N -0.107 108.831 108.800 0.229 0.000 2.506 59 G HA2 0.644 4.605 3.960 0.001 0.000 0.292 59 G HA3 0.644 4.605 3.960 0.001 0.000 0.292 59 G C -2.003 172.989 174.900 0.153 0.000 1.425 59 G CA -0.708 44.528 45.100 0.227 0.000 0.788 59 G HN 0.179 nan 8.290 nan 0.000 0.490 60 I N 0.680 121.284 120.570 0.057 0.000 2.447 60 I HA 0.298 4.468 4.170 0.001 0.000 0.287 60 I C -0.265 175.884 176.117 0.055 0.000 1.023 60 I CA -0.816 60.450 61.300 -0.057 0.000 1.083 60 I CB 1.955 39.697 38.000 -0.431 0.000 1.245 60 I HN 0.430 nan 8.210 nan 0.000 0.434 61 L N 5.864 127.101 121.223 0.023 0.000 2.578 61 L HA 0.051 4.392 4.340 0.001 0.000 0.279 61 L C 1.054 177.900 176.870 -0.040 0.000 1.227 61 L CA 0.937 55.787 54.840 0.015 0.000 0.900 61 L CB 1.041 43.101 42.059 0.002 0.000 1.144 61 L HN 0.812 nan 8.230 nan 0.000 0.496 62 A N 4.415 127.132 122.820 -0.172 0.000 2.167 62 A HA 0.426 4.747 4.320 0.001 0.000 0.208 62 A C 0.144 177.642 177.584 -0.142 0.000 1.198 62 A CA 0.270 52.099 52.037 -0.347 0.000 0.863 62 A CB 0.347 18.823 19.000 -0.874 0.000 0.904 62 A HN 0.446 nan 8.150 nan 0.000 0.484 63 V N 0.368 120.230 119.914 -0.087 0.000 2.623 63 V HA 0.619 4.739 4.120 0.001 0.000 0.304 63 V C 0.335 176.417 176.094 -0.021 0.000 1.054 63 V CA -1.008 61.267 62.300 -0.043 0.000 0.882 63 V CB 1.121 32.916 31.823 -0.046 0.000 1.002 63 V HN 0.481 nan 8.190 nan 0.000 0.424 64 A N 3.515 126.329 122.820 -0.010 0.000 2.561 64 A HA 0.704 5.024 4.320 0.001 0.000 0.234 64 A C 0.479 178.061 177.584 -0.004 0.000 1.055 64 A CA 0.959 52.993 52.037 -0.005 0.000 0.756 64 A CB 0.177 19.176 19.000 -0.002 0.000 0.986 64 A HN 1.901 nan 8.150 nan 0.000 0.505 65 A N 1.822 124.641 122.820 -0.002 0.000 2.557 65 A HA 0.815 5.136 4.320 0.001 0.000 0.292 65 A C -0.999 176.584 177.584 -0.000 0.000 1.139 65 A CA 0.039 52.076 52.037 -0.001 0.000 0.665 65 A CB 1.195 20.196 19.000 0.001 0.000 1.285 65 A HN 1.393 nan 8.150 nan 0.000 0.433 66 D N -2.530 117.870 120.400 -0.000 0.000 2.825 66 D HA 0.262 4.903 4.640 0.001 0.000 0.327 66 D C 0.765 177.065 176.300 -0.000 0.000 1.277 66 D CA 0.118 54.117 54.000 -0.000 0.000 0.950 66 D CB -0.023 40.777 40.800 -0.000 0.000 1.438 66 D HN 0.427 nan 8.370 nan 0.000 0.526 67 Q N -0.268 119.531 119.800 -0.001 0.000 2.291 67 Q HA -0.138 4.202 4.340 0.001 0.000 0.206 67 Q C 1.103 177.103 176.000 -0.000 0.000 0.976 67 Q CA 2.285 58.087 55.803 -0.001 0.000 0.875 67 Q CB -0.966 27.771 28.738 -0.001 0.000 0.927 67 Q HN 0.669 nan 8.270 nan 0.000 0.450 68 T N -2.383 112.171 114.554 0.000 0.000 3.100 68 T HA 0.150 4.500 4.350 0.001 0.000 0.253 68 T C 0.562 175.263 174.700 0.001 0.000 1.118 68 T CA -0.072 62.029 62.100 0.001 0.000 1.058 68 T CB 0.048 68.916 68.868 0.000 0.000 0.953 68 T HN 0.102 nan 8.240 nan 0.000 0.515 69 S N 2.874 118.575 115.700 0.002 0.000 2.422 69 S HA 0.254 4.725 4.470 0.001 0.000 0.283 69 S C 1.609 176.211 174.600 0.005 0.000 1.163 69 S CA -0.202 58.000 58.200 0.003 0.000 1.054 69 S CB 1.069 64.271 63.200 0.004 0.000 0.967 69 S HN 0.689 nan 8.310 nan 0.000 0.499 70 T N 0.508 115.066 114.554 0.006 0.000 2.904 70 T HA -0.016 4.335 4.350 0.001 0.000 0.267 70 T C 0.733 175.441 174.700 0.013 0.000 1.059 70 T CA 0.702 62.806 62.100 0.008 0.000 1.137 70 T CB -0.136 68.736 68.868 0.007 0.000 0.879 70 T HN 0.483 nan 8.240 nan 0.000 0.467 71 T N 2.005 116.569 114.554 0.017 0.000 2.861 71 T HA 0.668 5.018 4.350 0.001 0.000 0.287 71 T C -0.755 173.967 174.700 0.036 0.000 1.003 71 T CA -0.773 61.345 62.100 0.030 0.000 0.977 71 T CB 1.745 70.629 68.868 0.027 0.000 0.996 71 T HN 0.193 nan 8.240 nan 0.000 0.448 72 L N 2.198 123.459 121.223 0.064 0.000 2.331 72 L HA 0.605 4.946 4.340 0.001 0.000 0.275 72 L C 0.201 177.162 176.870 0.152 0.000 1.022 72 L CA -0.938 53.951 54.840 0.082 0.000 0.812 72 L CB 1.807 43.906 42.059 0.067 0.000 1.257 72 L HN 0.542 nan 8.230 nan 0.000 0.435 73 T N 2.847 117.453 114.554 0.087 0.000 2.771 73 T HA 0.633 4.984 4.350 0.001 0.000 0.281 73 T C -0.664 174.053 174.700 0.028 0.000 0.982 73 T CA -0.265 61.846 62.100 0.017 0.000 0.978 73 T CB 0.563 69.383 68.868 -0.080 0.000 0.930 73 T HN 0.379 nan 8.240 nan 0.000 0.447 74 F N 0.544 120.383 119.950 -0.185 0.000 2.613 74 F HA 0.716 5.243 4.527 0.001 0.000 0.310 74 F C -1.546 174.118 175.800 -0.227 0.000 1.085 74 F CA -2.035 55.837 58.000 -0.214 0.000 0.945 74 F CB 0.759 39.704 39.000 -0.091 0.000 1.298 74 F HN 0.351 nan 8.300 nan 0.000 0.455 75 Y N 1.812 122.133 120.300 0.035 0.000 2.377 75 Y HA 0.321 4.872 4.550 0.001 0.000 0.330 75 Y C 1.169 177.103 175.900 0.058 0.000 1.108 75 Y CA -0.456 57.635 58.100 -0.016 0.000 1.308 75 Y CB 1.232 39.700 38.460 0.014 0.000 1.216 75 Y HN 0.748 nan 8.280 nan 0.000 0.518 76 K N -0.182 120.306 120.400 0.148 0.000 2.374 76 K HA 0.364 4.685 4.320 0.001 0.000 0.202 76 K C -0.184 176.521 176.600 0.176 0.000 1.040 76 K CA 0.063 56.456 56.287 0.176 0.000 1.085 76 K CB 0.518 33.066 32.500 0.079 0.000 0.873 76 K HN 0.503 nan 8.250 nan 0.000 0.539 77 S N -1.069 114.745 115.700 0.191 0.000 2.656 77 S HA 0.806 5.276 4.470 0.001 0.000 0.273 77 S C -0.191 174.484 174.600 0.124 0.000 1.168 77 S CA -0.278 57.999 58.200 0.129 0.000 0.817 77 S CB 1.609 64.868 63.200 0.100 0.000 1.146 77 S HN 0.616 nan 8.310 nan 0.000 0.475 78 G N -0.173 108.616 108.800 -0.019 0.000 2.462 78 G HA2 0.289 4.250 3.960 0.001 0.000 0.685 78 G HA3 0.289 4.250 3.960 0.001 0.000 0.685 78 G C -0.883 173.847 174.900 -0.285 0.000 1.295 78 G CA -0.363 44.578 45.100 -0.265 0.000 0.941 78 G HN 1.241 nan 8.290 nan 0.000 0.554 79 T N 0.807 115.022 114.554 -0.565 0.000 2.792 79 T HA 0.676 5.027 4.350 0.001 0.000 0.280 79 T C -0.861 173.423 174.700 -0.693 0.000 0.990 79 T CA -0.040 61.833 62.100 -0.379 0.000 0.960 79 T CB 0.811 69.547 68.868 -0.219 0.000 0.939 79 T HN 0.498 nan 8.240 nan 0.000 0.439 80 F N 1.714 121.593 119.950 -0.118 0.000 2.520 80 F HA 0.499 5.027 4.527 0.001 0.000 0.322 80 F C 0.937 176.738 175.800 0.001 0.000 1.103 80 F CA -1.307 56.622 58.000 -0.118 0.000 0.926 80 F CB 1.368 40.247 39.000 -0.202 0.000 1.154 80 F HN 0.196 nan 8.300 nan 0.000 0.453 81 R N 1.694 122.278 120.500 0.140 0.000 2.537 81 R HA -0.014 4.327 4.340 0.001 0.000 0.280 81 R C 0.750 177.225 176.300 0.291 0.000 1.058 81 R CA -0.193 56.015 56.100 0.179 0.000 1.057 81 R CB 0.366 30.735 30.300 0.114 0.000 0.973 81 R HN 0.801 nan 8.270 nan 0.000 0.438 82 Y N 3.066 123.515 120.300 0.249 0.000 2.139 82 Y HA -0.290 4.261 4.550 0.001 0.000 0.282 82 Y C 1.146 177.293 175.900 0.412 0.000 1.179 82 Y CA 2.232 60.571 58.100 0.399 0.000 1.161 82 Y CB 0.166 38.789 38.460 0.273 0.000 0.970 82 Y HN 0.617 nan 8.280 nan 0.000 0.511 83 E N -0.596 119.718 120.200 0.190 0.000 2.427 83 E HA -0.083 4.267 4.350 0.001 0.000 0.196 83 E C 1.267 177.884 176.600 0.028 0.000 1.028 83 E CA 1.085 57.520 56.400 0.058 0.000 0.864 83 E CB -0.086 29.677 29.700 0.105 0.000 0.813 83 E HN 0.485 nan 8.360 nan 0.000 0.514 84 D N -0.194 120.229 120.400 0.038 0.000 2.355 84 D HA 0.027 4.668 4.640 0.001 0.000 0.206 84 D C 0.020 176.259 176.300 -0.102 0.000 1.010 84 D CA 0.180 54.178 54.000 -0.003 0.000 0.875 84 D CB 0.476 41.298 40.800 0.038 0.000 0.966 84 D HN -0.019 nan 8.370 nan 0.000 0.512 85 V N 1.954 121.730 119.914 -0.229 0.000 2.614 85 V HA 0.089 4.210 4.120 0.001 0.000 0.291 85 V C 0.782 176.511 176.094 -0.609 0.000 1.049 85 V CA -0.274 61.677 62.300 -0.581 0.000 1.038 85 V CB 1.494 32.659 31.823 -1.097 0.000 0.980 85 V HN 0.029 nan 8.190 nan 0.000 0.481 86 L N 5.134 126.106 121.223 -0.418 0.000 2.422 86 L HA 0.271 4.611 4.340 0.001 0.000 0.256 86 L C -0.199 176.589 176.870 -0.137 0.000 1.202 86 L CA -0.143 54.579 54.840 -0.196 0.000 1.119 86 L CB -0.245 41.756 42.059 -0.096 0.000 1.383 86 L HN 0.646 nan 8.230 nan 0.000 0.411 87 W N 3.246 124.567 121.300 0.034 0.000 2.137 87 W HA 0.191 4.852 4.660 0.001 0.000 0.344 87 W C -1.378 175.162 176.519 0.035 0.000 1.286 87 W CA -1.355 56.041 57.345 0.085 0.000 1.240 87 W CB -0.213 29.288 29.460 0.068 0.000 1.141 87 W HN 0.236 nan 8.180 nan 0.000 0.579 88 P HA -0.029 nan 4.420 nan 0.000 0.271 88 P C 0.257 177.588 177.300 0.051 0.000 1.218 88 P CA 0.088 63.236 63.100 0.079 0.000 0.780 88 P CB 1.092 32.761 31.700 -0.052 0.000 0.901 89 E N 2.142 122.352 120.200 0.016 0.000 2.160 89 E HA -0.200 4.150 4.350 0.001 0.000 0.195 89 E C 1.802 178.378 176.600 -0.040 0.000 0.991 89 E CA 1.351 57.752 56.400 0.003 0.000 0.810 89 E CB -0.315 29.383 29.700 -0.003 0.000 0.742 89 E HN 0.560 nan 8.360 nan 0.000 0.466 90 A N 0.659 123.427 122.820 -0.088 0.000 2.121 90 A HA 0.099 4.420 4.320 0.001 0.000 0.218 90 A C 1.480 178.968 177.584 -0.161 0.000 1.154 90 A CA 0.914 52.875 52.037 -0.126 0.000 0.679 90 A CB -0.226 18.675 19.000 -0.165 0.000 0.795 90 A HN 0.270 nan 8.150 nan 0.000 0.458 91 A N 1.008 123.720 122.820 -0.180 0.000 2.915 91 A HA 0.441 4.761 4.320 0.001 0.000 0.292 91 A C 1.254 178.786 177.584 -0.086 0.000 1.632 91 A CA 0.352 52.286 52.037 -0.172 0.000 1.337 91 A CB -0.592 18.307 19.000 -0.168 0.000 1.111 91 A HN 0.741 nan 8.150 nan 0.000 0.569 92 S N 0.480 116.137 115.700 -0.072 0.000 2.575 92 S HA 0.045 4.516 4.470 0.001 0.000 0.215 92 S C 0.307 174.883 174.600 -0.039 0.000 0.966 92 S CA 0.109 58.283 58.200 -0.044 0.000 0.911 92 S CB 0.103 63.281 63.200 -0.037 0.000 0.780 92 S HN 0.656 nan 8.310 nan 0.000 0.514 93 D N 1.570 121.940 120.400 -0.050 0.000 2.349 93 D HA 0.187 4.828 4.640 0.001 0.000 0.232 93 D C 0.667 176.920 176.300 -0.077 0.000 1.071 93 D CA -0.188 53.783 54.000 -0.049 0.000 0.832 93 D CB 1.752 42.529 40.800 -0.039 0.000 1.086 93 D HN 0.314 nan 8.370 nan 0.000 0.504 94 E N 2.126 122.277 120.200 -0.082 0.000 2.077 94 E HA -0.176 4.175 4.350 0.001 0.000 0.193 94 E C 1.093 177.568 176.600 -0.209 0.000 0.989 94 E CA 1.383 57.688 56.400 -0.158 0.000 0.800 94 E CB 0.363 29.941 29.700 -0.203 0.000 0.746 94 E HN 0.438 nan 8.360 nan 0.000 0.452 95 T N 0.779 115.248 114.554 -0.142 0.000 2.746 95 T HA -0.115 4.235 4.350 0.001 0.000 0.267 95 T C 1.640 176.289 174.700 -0.084 0.000 1.039 95 T CA 1.457 63.489 62.100 -0.114 0.000 1.142 95 T CB -0.089 68.735 68.868 -0.074 0.000 0.866 95 T HN 0.184 nan 8.240 nan 0.000 0.444 96 K N 0.863 121.227 120.400 -0.060 0.000 2.148 96 K HA -0.025 4.296 4.320 0.001 0.000 0.204 96 K C 2.349 178.935 176.600 -0.023 0.000 1.050 96 K CA 0.925 57.204 56.287 -0.013 0.000 0.942 96 K CB -0.032 32.486 32.500 0.031 0.000 0.724 96 K HN 0.294 nan 8.250 nan 0.000 0.446 97 K N 0.745 121.062 120.400 -0.139 0.000 2.025 97 K HA -0.090 4.231 4.320 0.001 0.000 0.207 97 K C 2.140 178.627 176.600 -0.188 0.000 1.049 97 K CA 1.167 57.207 56.287 -0.412 0.000 0.933 97 K CB -0.054 31.824 32.500 -1.036 0.000 0.714 97 K HN 0.066 nan 8.250 nan 0.000 0.438 98 R N 0.305 120.747 120.500 -0.097 0.000 2.152 98 R HA -0.081 4.259 4.340 0.001 0.000 0.232 98 R C 1.854 178.224 176.300 0.116 0.000 1.117 98 R CA 1.697 57.834 56.100 0.061 0.000 0.981 98 R CB -0.218 30.043 30.300 -0.064 0.000 0.870 98 R HN 0.332 nan 8.270 nan 0.000 0.451 99 T N -3.356 111.224 114.554 0.044 0.000 3.145 99 T HA 0.340 4.691 4.350 0.001 0.000 0.255 99 T C 1.500 176.194 174.700 -0.009 0.000 1.039 99 T CA 0.254 62.380 62.100 0.045 0.000 0.928 99 T CB 0.847 69.723 68.868 0.013 0.000 1.029 99 T HN 0.120 nan 8.240 nan 0.000 0.554 100 A N 0.952 123.730 122.820 -0.069 0.000 2.019 100 A HA 0.198 4.519 4.320 0.001 0.000 0.219 100 A C 1.297 178.518 177.584 -0.604 0.000 1.164 100 A CA 0.769 52.553 52.037 -0.422 0.000 0.644 100 A CB -0.805 17.771 19.000 -0.707 0.000 0.805 100 A HN 0.600 nan 8.150 nan 0.000 0.449 101 F N -0.371 119.556 119.950 -0.038 0.000 2.653 101 F HA 0.465 4.992 4.527 0.001 0.000 0.304 101 F C 1.298 177.098 175.800 -0.000 0.000 1.092 101 F CA -0.341 57.641 58.000 -0.029 0.000 1.279 101 F CB -0.075 38.939 39.000 0.024 0.000 1.044 101 F HN 0.157 nan 8.300 nan 0.000 0.564 102 A N 0.337 123.221 122.820 0.107 0.000 2.546 102 A HA 0.412 4.733 4.320 0.001 0.000 0.243 102 A C 1.561 179.181 177.584 0.060 0.000 1.063 102 A CA 0.923 53.008 52.037 0.081 0.000 0.757 102 A CB -0.635 18.393 19.000 0.047 0.000 0.991 102 A HN 0.955 nan 8.150 nan 0.000 0.503 103 G N 1.500 110.340 108.800 0.067 0.000 2.217 103 G HA2 -0.206 3.754 3.960 0.001 0.000 0.246 103 G HA3 -0.206 3.754 3.960 0.001 0.000 0.246 103 G C 0.747 175.691 174.900 0.072 0.000 0.990 103 G CA 1.119 46.252 45.100 0.056 0.000 0.627 103 G HN 2.067 nan 8.290 nan 0.000 0.522 104 T N -2.223 112.394 114.554 0.106 0.000 2.814 104 T HA 0.736 5.086 4.350 0.001 0.000 0.284 104 T C 1.630 176.400 174.700 0.116 0.000 0.998 104 T CA 0.597 62.774 62.100 0.127 0.000 0.935 104 T CB 1.563 70.546 68.868 0.192 0.000 1.167 104 T HN 1.363 nan 8.240 nan 0.000 0.545 105 A N -0.252 122.637 122.820 0.116 0.000 2.218 105 A HA 0.371 4.691 4.320 0.001 0.000 0.209 105 A C 1.028 178.666 177.584 0.089 0.000 1.168 105 A CA -0.213 51.882 52.037 0.097 0.000 0.804 105 A CB -0.803 18.259 19.000 0.103 0.000 0.834 105 A HN 0.770 nan 8.150 nan 0.000 0.482 106 I N 1.518 122.147 120.570 0.098 0.000 2.529 106 I HA 0.262 4.433 4.170 0.001 0.000 0.284 106 I C 0.627 176.807 176.117 0.106 0.000 1.082 106 I CA -0.002 61.334 61.300 0.060 0.000 1.406 106 I CB 1.292 39.177 38.000 -0.191 0.000 1.405 106 I HN 0.333 nan 8.210 nan 0.000 0.548 107 S N 6.362 122.127 115.700 0.108 0.000 2.685 107 S HA 0.702 5.173 4.470 0.001 0.000 0.282 107 S C -0.943 173.772 174.600 0.191 0.000 1.159 107 S CA -0.932 57.360 58.200 0.153 0.000 0.833 107 S CB 2.189 65.450 63.200 0.101 0.000 1.151 107 S HN 0.315 nan 8.310 nan 0.000 0.485 108 I N 1.516 122.226 120.570 0.233 0.000 2.474 108 I HA 0.662 4.833 4.170 0.001 0.000 0.294 108 I C -0.042 176.191 176.117 0.193 0.000 1.005 108 I CA -0.834 60.641 61.300 0.291 0.000 1.113 108 I CB 1.470 39.744 38.000 0.456 0.000 1.289 108 I HN 0.689 nan 8.210 nan 0.000 0.436 109 V N 0.000 120.019 119.914 0.174 0.000 2.409 109 V HA 0.000 4.121 4.120 0.001 0.000 0.244 109 V CA 0.000 62.366 62.300 0.110 0.000 1.235 109 V CB 0.000 31.855 31.823 0.053 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556