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 2o01_1_3 DATA FIRST_RESID 54 DATA SEQUENCE WLAYGEIING RFAMLGAAGA IAPEILGKAG LIPAETXXXX XXXXXXXXXX DATA SEQUENCE TYTYWADNYT LFVLEMALMG FAEHRRLQDW YNPGSMGKQY FLGXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXK EVKNGRLAML AILGYFIQGL DATA SEQUENCE VTGVGPYQNL LDHLA 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 54 W HA 0.000 nan 4.660 nan 0.000 0.303 54 W C 0.000 176.509 176.519 -0.017 0.000 1.175 54 W CA 0.000 57.335 57.345 -0.016 0.000 1.226 54 W CB 0.000 29.447 29.460 -0.022 0.000 1.126 55 L N -0.642 120.753 121.223 0.285 0.000 2.658 55 L HA 0.504 4.844 4.340 0.000 0.000 0.201 55 L C 1.080 178.099 176.870 0.247 0.000 1.050 55 L CA 0.814 55.869 54.840 0.358 0.000 0.893 55 L CB 0.001 42.168 42.059 0.180 0.000 1.503 55 L HN 0.186 nan 8.230 nan 0.000 0.485 56 A N -1.709 121.173 122.820 0.103 0.000 3.179 56 A HA 0.297 4.617 4.320 0.000 0.000 0.213 56 A C 0.609 178.281 177.584 0.147 0.000 1.752 56 A CA 0.262 52.342 52.037 0.071 0.000 0.857 56 A CB -0.409 18.555 19.000 -0.060 0.000 1.798 56 A HN 0.396 nan 8.150 nan 0.000 0.606 57 Y N -2.183 118.133 120.300 0.028 0.000 3.301 57 Y HA -0.405 4.145 4.550 0.000 0.000 0.464 57 Y C 1.985 177.886 175.900 0.002 0.000 1.089 57 Y CA 0.793 58.899 58.100 0.010 0.000 2.696 57 Y CB -1.357 37.110 38.460 0.011 0.000 0.827 57 Y HN 0.790 nan 8.280 nan 0.000 0.532 58 G N 0.345 109.253 108.800 0.181 0.000 2.422 58 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 58 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 58 G C 0.756 175.682 174.900 0.043 0.000 1.140 58 G CA 1.006 46.159 45.100 0.089 0.000 0.775 58 G HN 0.666 nan 8.290 nan 0.000 0.545 59 E N 0.782 121.013 120.200 0.051 0.000 2.422 59 E HA 0.217 4.567 4.350 0.000 0.000 0.267 59 E C 0.854 177.451 176.600 -0.004 0.000 1.466 59 E CA -0.299 56.109 56.400 0.013 0.000 1.767 59 E CB -0.046 29.663 29.700 0.015 0.000 1.471 59 E HN 0.407 nan 8.360 nan 0.000 0.446 60 I N -0.829 119.725 120.570 -0.026 0.000 3.570 60 I HA 0.016 4.187 4.170 0.000 0.000 0.270 60 I C 2.314 178.337 176.117 -0.156 0.000 1.162 60 I CA -0.200 61.063 61.300 -0.061 0.000 1.413 60 I CB -0.851 37.128 38.000 -0.035 0.000 1.437 60 I HN 0.178 nan 8.210 nan 0.000 0.457 61 I N 3.271 123.714 120.570 -0.212 0.000 2.113 61 I HA -0.368 3.803 4.170 0.000 0.000 0.242 61 I C 2.557 178.259 176.117 -0.691 0.000 1.064 61 I CA 2.203 63.237 61.300 -0.443 0.000 1.320 61 I CB -0.548 37.240 38.000 -0.354 0.000 1.028 61 I HN 0.418 nan 8.210 nan 0.000 0.406 62 N N 1.447 119.941 118.700 -0.343 0.000 2.084 62 N HA -0.143 4.597 4.740 0.000 0.000 0.190 62 N C 1.926 177.387 175.510 -0.081 0.000 1.030 62 N CA 1.766 54.735 53.050 -0.136 0.000 0.849 62 N CB -1.481 37.013 38.487 0.011 0.000 1.012 62 N HN 0.387 nan 8.380 nan 0.000 0.423 63 G N 1.857 110.602 108.800 -0.091 0.000 2.476 63 G HA2 -0.361 3.600 3.960 0.000 0.000 0.218 63 G HA3 -0.361 3.600 3.960 0.000 0.000 0.218 63 G C 1.543 176.413 174.900 -0.050 0.000 1.164 63 G CA 1.199 46.272 45.100 -0.046 0.000 0.768 63 G HN 0.500 nan 8.290 nan 0.000 0.560 64 R N 0.091 120.505 120.500 -0.143 0.000 2.196 64 R HA -0.210 4.130 4.340 0.000 0.000 0.234 64 R C 2.407 178.695 176.300 -0.019 0.000 1.113 64 R CA 2.389 58.396 56.100 -0.155 0.000 0.899 64 R CB -0.995 29.097 30.300 -0.346 0.000 0.863 64 R HN 0.410 nan 8.270 nan 0.000 0.430 65 F N 0.956 120.926 119.950 0.034 0.000 2.120 65 F HA -0.229 4.299 4.527 0.000 0.000 0.300 65 F C 2.810 178.640 175.800 0.050 0.000 1.095 65 F CA 0.569 58.591 58.000 0.038 0.000 1.249 65 F CB -0.493 38.529 39.000 0.037 0.000 0.995 65 F HN 0.385 nan 8.300 nan 0.000 0.480 66 A N 0.963 123.926 122.820 0.239 0.000 1.827 66 A HA -0.301 4.019 4.320 0.000 0.000 0.215 66 A C 2.087 179.752 177.584 0.135 0.000 1.212 66 A CA 2.003 54.150 52.037 0.183 0.000 0.624 66 A CB -1.101 17.992 19.000 0.155 0.000 0.853 66 A HN 0.392 nan 8.150 nan 0.000 0.450 67 M N -0.699 118.960 119.600 0.099 0.000 2.195 67 M HA -0.133 4.347 4.480 0.000 0.000 0.260 67 M C 1.713 178.075 176.300 0.104 0.000 1.066 67 M CA 1.538 56.890 55.300 0.086 0.000 1.089 67 M CB -0.471 32.163 32.600 0.055 0.000 1.377 67 M HN 0.323 nan 8.290 nan 0.000 0.411 68 L N 0.154 121.446 121.223 0.114 0.000 2.021 68 L HA -0.178 4.162 4.340 0.000 0.000 0.215 68 L C 2.370 179.305 176.870 0.109 0.000 1.074 68 L CA 2.498 57.409 54.840 0.118 0.000 0.760 68 L CB -2.030 40.118 42.059 0.149 0.000 0.889 68 L HN 0.571 nan 8.230 nan 0.000 0.433 69 G N -1.428 107.435 108.800 0.106 0.000 2.402 69 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 69 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 69 G C 1.704 176.656 174.900 0.087 0.000 1.162 69 G CA 0.882 46.033 45.100 0.085 0.000 0.777 69 G HN 0.557 nan 8.290 nan 0.000 0.539 70 A N 1.213 124.092 122.820 0.099 0.000 1.902 70 A HA 0.280 4.600 4.320 0.000 0.000 0.217 70 A C 2.808 180.475 177.584 0.138 0.000 1.181 70 A CA 2.191 54.295 52.037 0.111 0.000 0.623 70 A CB -0.777 18.290 19.000 0.111 0.000 0.818 70 A HN 0.775 nan 8.150 nan 0.000 0.443 71 A N -0.476 122.432 122.820 0.146 0.000 1.933 71 A HA 0.104 4.424 4.320 0.000 0.000 0.218 71 A C 2.370 180.026 177.584 0.119 0.000 1.175 71 A CA 1.909 54.045 52.037 0.165 0.000 0.628 71 A CB -1.301 17.792 19.000 0.155 0.000 0.814 71 A HN 0.730 nan 8.150 nan 0.000 0.444 72 G N -0.653 108.206 108.800 0.098 0.000 2.422 72 G HA2 0.056 4.017 3.960 0.000 0.000 0.218 72 G HA3 0.056 4.017 3.960 0.000 0.000 0.218 72 G C 1.700 176.639 174.900 0.066 0.000 1.140 72 G CA 1.344 46.489 45.100 0.075 0.000 0.775 72 G HN 0.750 nan 8.290 nan 0.000 0.545 73 A N 1.706 124.571 122.820 0.075 0.000 1.851 73 A HA -0.050 4.270 4.320 0.000 0.000 0.216 73 A C 2.293 179.912 177.584 0.060 0.000 1.195 73 A CA 1.599 53.677 52.037 0.068 0.000 0.622 73 A CB -0.579 18.469 19.000 0.080 0.000 0.831 73 A HN 0.835 nan 8.150 nan 0.000 0.444 74 I N -3.674 116.937 120.570 0.069 0.000 3.528 74 I HA 0.356 4.526 4.170 0.000 0.000 0.298 74 I C 1.312 177.430 176.117 0.002 0.000 1.281 74 I CA 0.799 62.116 61.300 0.029 0.000 1.269 74 I CB -0.173 37.836 38.000 0.016 0.000 1.013 74 I HN 0.204 nan 8.210 nan 0.000 0.512 75 A N 1.577 124.411 122.820 0.025 0.000 2.018 75 A HA 0.409 4.729 4.320 0.000 0.000 0.201 75 A C -0.521 177.076 177.584 0.022 0.000 1.892 75 A CA 0.118 52.164 52.037 0.016 0.000 0.962 75 A CB -1.202 17.815 19.000 0.027 0.000 1.195 75 A HN 0.330 nan 8.150 nan 0.000 0.615 76 P HA -0.027 nan 4.420 nan 0.000 0.231 76 P C 0.334 177.653 177.300 0.031 0.000 1.154 76 P CA 0.822 63.940 63.100 0.030 0.000 0.762 76 P CB 0.060 31.778 31.700 0.030 0.000 0.790 77 E N -1.045 119.173 120.200 0.031 0.000 3.570 77 E HA 0.192 4.543 4.350 0.000 0.000 0.298 77 E C 1.391 178.011 176.600 0.032 0.000 1.489 77 E CA 0.172 56.591 56.400 0.031 0.000 1.457 77 E CB -0.084 29.635 29.700 0.031 0.000 1.247 77 E HN -0.060 nan 8.360 nan 0.000 0.778 78 I N -1.985 118.602 120.570 0.028 0.000 3.809 78 I HA 0.281 4.451 4.170 0.000 0.000 0.245 78 I C 1.211 177.345 176.117 0.028 0.000 1.119 78 I CA 0.683 62.000 61.300 0.028 0.000 1.597 78 I CB -0.696 37.311 38.000 0.012 0.000 1.605 78 I HN 0.342 nan 8.210 nan 0.000 0.441 79 L N -0.174 121.059 121.223 0.017 0.000 2.801 79 L HA 0.985 5.326 4.340 0.000 0.000 0.221 79 L C 0.538 177.408 176.870 -0.001 0.000 1.895 79 L CA 0.103 54.952 54.840 0.015 0.000 2.760 79 L CB -0.443 41.629 42.059 0.022 0.000 2.629 79 L HN 0.401 nan 8.230 nan 0.000 0.670 80 G N 0.183 108.984 108.800 0.001 0.000 3.247 80 G HA2 0.563 4.523 3.960 0.000 0.000 0.243 80 G HA3 0.563 4.523 3.960 0.000 0.000 0.243 80 G C -0.587 174.308 174.900 -0.008 0.000 3.838 80 G CA 0.287 45.370 45.100 -0.030 0.000 0.438 80 G HN 1.251 nan 8.290 nan 0.000 0.304 81 K N -1.274 119.145 120.400 0.030 0.000 5.176 81 K HA 0.159 4.479 4.320 0.000 0.000 0.792 81 K C 0.368 177.034 176.600 0.111 0.000 2.280 81 K CA 0.678 57.026 56.287 0.101 0.000 1.717 81 K CB -0.837 31.780 32.500 0.195 0.000 2.930 81 K HN 1.917 nan 8.250 nan 0.000 0.145 82 A N 3.050 125.932 122.820 0.103 0.000 2.477 82 A HA 0.545 4.865 4.320 0.000 0.000 0.246 82 A C 1.128 178.754 177.584 0.070 0.000 1.078 82 A CA 0.433 52.529 52.037 0.099 0.000 0.770 82 A CB 0.195 19.245 19.000 0.082 0.000 1.011 82 A HN 1.399 nan 8.150 nan 0.000 0.494 83 G N 2.038 110.879 108.800 0.069 0.000 2.866 83 G HA2 -0.012 3.948 3.960 0.000 0.000 0.339 83 G HA3 -0.012 3.948 3.960 0.000 0.000 0.339 83 G C 0.281 175.238 174.900 0.095 0.000 0.181 83 G CA 0.686 45.837 45.100 0.086 0.000 1.226 83 G HN 1.727 nan 8.290 nan 0.000 0.395 84 L N 2.222 123.487 121.223 0.070 0.000 2.573 84 L HA 0.256 4.596 4.340 0.000 0.000 0.290 84 L C 1.979 178.877 176.870 0.047 0.000 1.247 84 L CA 0.609 55.481 54.840 0.053 0.000 0.876 84 L CB 0.303 42.388 42.059 0.043 0.000 1.123 84 L HN 0.635 nan 8.230 nan 0.000 0.505 85 I N 2.713 123.306 120.570 0.038 0.000 2.584 85 I HA 0.051 4.221 4.170 0.000 0.000 0.255 85 I C -0.098 176.041 176.117 0.037 0.000 1.145 85 I CA 1.016 62.336 61.300 0.034 0.000 1.462 85 I CB -2.488 35.527 38.000 0.025 0.000 1.102 85 I HN 0.813 nan 8.210 nan 0.000 0.433 86 P HA -0.035 nan 4.420 nan 0.000 0.210 86 P C 1.126 178.455 177.300 0.048 0.000 1.185 86 P CA 3.010 66.135 63.100 0.041 0.000 0.924 86 P CB 0.057 31.785 31.700 0.046 0.000 0.786 87 A N -4.480 118.380 122.820 0.067 0.000 2.401 87 A HA 0.118 4.438 4.320 0.000 0.000 0.214 87 A C 1.093 178.752 177.584 0.125 0.000 2.838 87 A CA 0.968 53.056 52.037 0.085 0.000 1.503 87 A CB -0.915 18.137 19.000 0.087 0.000 0.428 87 A HN 0.078 nan 8.150 nan 0.000 0.519 88 E N -0.205 120.073 120.200 0.131 0.000 4.230 88 E HA -0.286 4.064 4.350 0.000 0.000 0.200 88 E C 0.733 177.474 176.600 0.236 0.000 1.306 88 E CA 3.119 59.606 56.400 0.145 0.000 2.208 88 E CB -1.423 28.321 29.700 0.073 0.000 1.899 88 E HN 0.963 nan 8.360 nan 0.000 0.286 105 Y N -0.278 119.924 120.300 -0.164 0.000 3.183 105 Y HA 0.192 4.742 4.550 0.000 0.000 0.200 105 Y C 2.660 178.473 175.900 -0.144 0.000 0.912 105 Y CA 0.324 58.344 58.100 -0.133 0.000 1.642 105 Y CB 0.132 38.525 38.460 -0.111 0.000 1.447 105 Y HN 0.738 nan 8.280 nan 0.000 0.421 106 T N -2.336 112.238 114.554 0.033 0.000 3.045 106 T HA 0.112 4.463 4.350 0.000 0.000 0.239 106 T C 0.743 175.175 174.700 -0.447 0.000 1.008 106 T CA 0.803 62.792 62.100 -0.186 0.000 1.143 106 T CB -0.391 68.392 68.868 -0.141 0.000 0.894 106 T HN 0.230 nan 8.240 nan 0.000 0.451 107 Y N -0.158 120.137 120.300 -0.009 0.000 3.154 107 Y HA 0.456 5.006 4.550 0.000 0.000 0.179 107 Y C -0.161 175.683 175.900 -0.094 0.000 0.900 107 Y CA -1.803 56.310 58.100 0.021 0.000 1.743 107 Y CB -0.778 37.756 38.460 0.123 0.000 1.362 107 Y HN 0.092 nan 8.280 nan 0.000 0.414 108 W N 2.240 123.601 121.300 0.103 0.000 2.598 108 W HA 0.137 4.797 4.660 0.001 0.000 0.334 108 W C 1.177 177.737 176.519 0.068 0.000 1.006 108 W CA 0.518 57.914 57.345 0.086 0.000 1.121 108 W CB -0.306 29.171 29.460 0.028 0.000 1.094 108 W HN 0.308 nan 8.180 nan 0.000 0.558 109 A N 2.804 125.763 122.820 0.232 0.000 1.898 109 A HA -0.185 4.135 4.320 0.000 0.000 0.216 109 A C 1.403 178.976 177.584 -0.018 0.000 1.181 109 A CA 1.164 53.229 52.037 0.046 0.000 0.620 109 A CB -0.629 18.392 19.000 0.035 0.000 0.819 109 A HN 0.609 nan 8.150 nan 0.000 0.442 110 D N 1.082 121.575 120.400 0.154 0.000 4.412 110 D HA -0.185 4.455 4.640 0.000 0.000 0.242 110 D C 0.780 177.027 176.300 -0.089 0.000 1.227 110 D CA 0.879 54.944 54.000 0.108 0.000 1.644 110 D CB -1.277 39.741 40.800 0.363 0.000 1.290 110 D HN 0.459 nan 8.370 nan 0.000 0.661 111 N N 0.692 119.261 118.700 -0.219 0.000 2.922 111 N HA -0.339 4.401 4.740 0.000 0.000 0.224 111 N C -0.564 174.911 175.510 -0.058 0.000 0.833 111 N CA 1.510 54.371 53.050 -0.315 0.000 1.103 111 N CB -0.793 37.216 38.487 -0.797 0.000 1.000 111 N HN 0.561 nan 8.380 nan 0.000 0.621 112 Y N 0.075 120.313 120.300 -0.104 0.000 2.837 112 Y HA -0.235 4.316 4.550 0.000 0.000 0.059 112 Y C 0.619 176.425 175.900 -0.156 0.000 2.038 112 Y CA 1.672 59.690 58.100 -0.138 0.000 1.146 112 Y CB -2.123 36.253 38.460 -0.139 0.000 1.814 112 Y HN 0.481 nan 8.280 nan 0.000 0.301 113 T N 0.852 115.346 114.554 -0.099 0.000 0.542 113 T HA -0.083 4.268 4.350 0.000 0.000 0.774 113 T C -0.475 174.247 174.700 0.037 0.000 0.992 113 T CA -0.212 61.828 62.100 -0.101 0.000 4.076 113 T CB -0.228 68.603 68.868 -0.063 0.000 2.303 113 T HN 2.405 nan 8.240 nan 0.000 0.398 114 L N 3.000 124.233 121.223 0.016 0.000 3.386 114 L HA -0.133 4.207 4.340 0.000 0.000 0.594 114 L C -0.246 176.796 176.870 0.286 0.000 1.013 114 L CA 1.394 56.288 54.840 0.090 0.000 1.191 114 L CB -1.740 40.344 42.059 0.043 0.000 1.210 114 L HN 1.063 nan 8.230 nan 0.000 0.684 115 F N 2.953 122.880 119.950 -0.037 0.000 2.875 115 F HA 0.181 4.708 4.527 0.001 0.000 0.334 115 F C 0.748 176.542 175.800 -0.009 0.000 1.228 115 F CA 0.126 58.117 58.000 -0.015 0.000 1.094 115 F CB 0.571 39.570 39.000 -0.001 0.000 1.239 115 F HN 0.232 nan 8.300 nan 0.000 0.509 116 V N 0.813 120.751 119.914 0.040 0.000 2.008 116 V HA 0.236 4.356 4.120 0.000 0.000 0.262 116 V C 0.273 176.329 176.094 -0.063 0.000 1.580 116 V CA 0.348 62.652 62.300 0.006 0.000 1.515 116 V CB 0.029 31.865 31.823 0.021 0.000 1.474 116 V HN 0.259 nan 8.190 nan 0.000 0.504 117 L N 0.329 121.478 121.223 -0.123 0.000 3.689 117 L HA 0.263 4.603 4.340 0.000 0.000 0.344 117 L C 1.966 178.742 176.870 -0.156 0.000 1.221 117 L CA 0.597 55.340 54.840 -0.161 0.000 1.171 117 L CB 0.343 42.268 42.059 -0.222 0.000 1.540 117 L HN 0.450 nan 8.230 nan 0.000 0.631 118 E N 0.686 120.814 120.200 -0.121 0.000 2.150 118 E HA -0.221 4.129 4.350 0.000 0.000 0.193 118 E C 1.930 178.518 176.600 -0.020 0.000 0.985 118 E CA 1.154 57.528 56.400 -0.043 0.000 0.814 118 E CB 0.086 29.809 29.700 0.038 0.000 0.752 118 E HN 0.401 nan 8.360 nan 0.000 0.466 119 M N 1.178 120.766 119.600 -0.019 0.000 2.082 119 M HA -0.242 4.238 4.480 0.000 0.000 0.258 119 M C 2.140 178.425 176.300 -0.025 0.000 1.069 119 M CA 1.967 57.260 55.300 -0.012 0.000 1.102 119 M CB -0.937 31.658 32.600 -0.008 0.000 1.336 119 M HN 0.118 nan 8.290 nan 0.000 0.404 120 A N 1.701 124.475 122.820 -0.076 0.000 1.859 120 A HA -0.279 4.041 4.320 0.000 0.000 0.218 120 A C 2.210 179.747 177.584 -0.078 0.000 1.242 120 A CA 2.334 54.279 52.037 -0.153 0.000 0.661 120 A CB -1.713 17.164 19.000 -0.205 0.000 0.842 120 A HN 0.695 nan 8.150 nan 0.000 0.455 121 L N -1.685 119.521 121.223 -0.029 0.000 2.051 121 L HA -0.211 4.129 4.340 0.000 0.000 0.214 121 L C 2.367 179.309 176.870 0.119 0.000 1.076 121 L CA 2.864 57.753 54.840 0.083 0.000 0.758 121 L CB -0.734 41.347 42.059 0.036 0.000 0.890 121 L HN 0.490 nan 8.230 nan 0.000 0.433 122 M N -0.055 119.578 119.600 0.055 0.000 2.171 122 M HA -0.010 4.470 4.480 0.000 0.000 0.260 122 M C 2.146 178.457 176.300 0.018 0.000 1.087 122 M CA 1.694 57.011 55.300 0.029 0.000 1.154 122 M CB -1.466 31.140 32.600 0.009 0.000 1.331 122 M HN 0.342 nan 8.290 nan 0.000 0.431 123 G N -1.690 107.123 108.800 0.021 0.000 2.625 123 G HA2 -0.206 3.754 3.960 0.000 0.000 0.214 123 G HA3 -0.206 3.754 3.960 0.000 0.000 0.214 123 G C 1.461 176.437 174.900 0.127 0.000 1.132 123 G CA 0.091 45.189 45.100 -0.003 0.000 0.782 123 G HN 0.433 nan 8.290 nan 0.000 0.538 124 F N 0.775 120.702 119.950 -0.038 0.000 2.317 124 F HA 0.241 4.768 4.527 0.000 0.000 0.293 124 F C 2.712 178.498 175.800 -0.023 0.000 1.085 124 F CA 0.479 58.474 58.000 -0.008 0.000 1.390 124 F CB 0.415 39.412 39.000 -0.005 0.000 1.077 124 F HN 0.218 nan 8.300 nan 0.000 0.517 125 A N 0.190 123.063 122.820 0.089 0.000 2.167 125 A HA -0.104 4.216 4.320 0.000 0.000 0.214 125 A C 1.579 179.125 177.584 -0.063 0.000 1.151 125 A CA 1.478 53.510 52.037 -0.008 0.000 0.735 125 A CB -0.429 18.576 19.000 0.009 0.000 0.802 125 A HN 0.506 nan 8.150 nan 0.000 0.467 126 E N -1.195 118.950 120.200 -0.092 0.000 2.152 126 E HA 0.038 4.389 4.350 0.000 0.000 0.195 126 E C 1.533 178.088 176.600 -0.075 0.000 0.934 126 E CA 1.239 57.562 56.400 -0.128 0.000 0.869 126 E CB -0.880 28.705 29.700 -0.191 0.000 0.842 126 E HN 0.702 nan 8.360 nan 0.000 0.472 127 H N 0.607 119.661 119.070 -0.026 0.000 2.326 127 H HA 0.171 4.728 4.556 0.000 0.000 0.301 127 H C 2.025 177.304 175.328 -0.082 0.000 1.081 127 H CA 1.390 57.420 56.048 -0.029 0.000 1.334 127 H CB 0.156 29.927 29.762 0.014 0.000 1.385 127 H HN -0.003 nan 8.280 nan 0.000 0.504 128 R N 0.157 120.650 120.500 -0.012 0.000 2.115 128 R HA -0.074 4.266 4.340 0.000 0.000 0.230 128 R C 2.258 178.475 176.300 -0.138 0.000 1.111 128 R CA 0.796 56.820 56.100 -0.126 0.000 0.976 128 R CB 0.025 30.160 30.300 -0.274 0.000 0.870 128 R HN 0.050 nan 8.270 nan 0.000 0.445 129 R N 0.947 121.373 120.500 -0.122 0.000 2.193 129 R HA 0.050 4.390 4.340 0.000 0.000 0.213 129 R C 1.610 177.798 176.300 -0.188 0.000 1.055 129 R CA 1.033 57.048 56.100 -0.141 0.000 0.995 129 R CB -0.311 29.917 30.300 -0.119 0.000 0.893 129 R HN 0.185 nan 8.270 nan 0.000 0.459 130 L N -0.330 120.819 121.223 -0.123 0.000 1.961 130 L HA -0.127 4.214 4.340 0.000 0.000 0.209 130 L C 2.384 179.165 176.870 -0.149 0.000 1.075 130 L CA 1.631 56.406 54.840 -0.109 0.000 0.749 130 L CB -0.633 41.437 42.059 0.018 0.000 0.890 130 L HN 0.195 nan 8.230 nan 0.000 0.433 131 Q N -0.387 119.306 119.800 -0.179 0.000 2.170 131 Q HA -0.214 4.126 4.340 0.000 0.000 0.203 131 Q C 1.675 177.114 176.000 -0.936 0.000 0.976 131 Q CA 1.121 56.651 55.803 -0.455 0.000 0.858 131 Q CB -0.130 28.475 28.738 -0.223 0.000 0.907 131 Q HN 0.377 nan 8.270 nan 0.000 0.433 132 D N -0.388 119.744 120.400 -0.447 0.000 2.411 132 D HA -0.151 4.489 4.640 0.000 0.000 0.226 132 D C 0.239 176.610 176.300 0.118 0.000 0.988 132 D CA 0.234 54.087 54.000 -0.245 0.000 0.938 132 D CB 0.093 40.840 40.800 -0.089 0.000 0.883 132 D HN 0.157 nan 8.370 nan 0.000 0.525 133 W N 0.697 121.770 121.300 -0.378 0.000 1.494 133 W HA -0.335 4.325 4.660 0.000 0.000 0.270 133 W C 1.328 177.720 176.519 -0.212 0.000 0.894 133 W CA 0.767 57.920 57.345 -0.319 0.000 0.899 133 W CB -2.230 27.147 29.460 -0.138 0.000 0.884 133 W HN 0.129 nan 8.180 nan 0.000 0.572 134 Y N 2.916 123.253 120.300 0.062 0.000 2.885 134 Y HA 0.018 4.568 4.550 0.000 0.000 0.380 134 Y C 1.269 177.167 175.900 -0.004 0.000 1.064 134 Y CA 1.074 59.216 58.100 0.070 0.000 1.676 134 Y CB -1.196 37.270 38.460 0.010 0.000 1.633 134 Y HN 0.253 nan 8.280 nan 0.000 0.473 135 N N -3.596 115.090 118.700 -0.023 0.000 2.780 135 N HA -0.195 4.546 4.740 0.000 0.000 0.196 135 N C -1.536 173.706 175.510 -0.447 0.000 1.276 135 N CA 1.458 54.338 53.050 -0.284 0.000 1.807 135 N CB -1.885 36.541 38.487 -0.102 0.000 0.922 135 N HN 0.285 nan 8.380 nan 0.000 0.521 136 P HA 0.158 nan 4.420 nan 0.000 0.210 136 P C 0.315 177.439 177.300 -0.293 0.000 1.192 136 P CA 2.179 65.162 63.100 -0.195 0.000 0.913 136 P CB -0.178 31.517 31.700 -0.009 0.000 0.774 137 G N -0.676 107.992 108.800 -0.220 0.000 2.788 137 G HA2 -0.112 3.848 3.960 0.000 0.000 0.249 137 G HA3 -0.112 3.848 3.960 0.000 0.000 0.249 137 G C 0.448 175.321 174.900 -0.046 0.000 1.008 137 G CA 0.095 45.001 45.100 -0.324 0.000 1.220 137 G HN 0.249 nan 8.290 nan 0.000 0.506 138 S N 1.892 117.656 115.700 0.107 0.000 2.628 138 S HA 0.238 4.708 4.470 0.000 0.000 0.246 138 S C 1.395 176.003 174.600 0.013 0.000 1.062 138 S CA 0.777 58.986 58.200 0.014 0.000 1.028 138 S CB -0.046 63.158 63.200 0.006 0.000 0.985 138 S HN 1.335 nan 8.310 nan 0.000 0.551 139 M N 1.471 121.103 119.600 0.053 0.000 2.169 139 M HA -0.206 4.274 4.480 0.000 0.000 0.196 139 M C 0.629 177.067 176.300 0.229 0.000 0.355 139 M CA 1.089 56.461 55.300 0.121 0.000 0.396 139 M CB -1.925 30.765 32.600 0.150 0.000 1.125 139 M HN 0.565 nan 8.290 nan 0.000 0.939 140 G N -0.746 108.013 108.800 -0.068 0.000 4.386 140 G HA2 0.083 4.043 3.960 0.000 0.000 0.183 140 G HA3 0.083 4.043 3.960 0.000 0.000 0.183 140 G C 0.580 175.165 174.900 -0.526 0.000 1.226 140 G CA 0.775 45.807 45.100 -0.113 0.000 0.926 140 G HN 0.525 nan 8.290 nan 0.000 0.306 141 K N -1.388 118.757 120.400 -0.424 0.000 3.031 141 K HA 0.143 4.464 4.320 0.000 0.000 0.290 141 K C 1.818 178.282 176.600 -0.225 0.000 2.857 141 K CA 0.484 56.615 56.287 -0.259 0.000 1.573 141 K CB -0.508 31.844 32.500 -0.247 0.000 3.079 141 K HN 0.335 nan 8.250 nan 0.000 0.338 142 Q N 0.073 119.757 119.800 -0.194 0.000 2.103 142 Q HA 0.266 4.606 4.340 0.000 0.000 0.193 142 Q C 0.687 176.367 176.000 -0.533 0.000 0.986 142 Q CA 0.641 56.310 55.803 -0.224 0.000 0.834 142 Q CB 0.029 28.829 28.738 0.104 0.000 0.915 142 Q HN 0.323 nan 8.270 nan 0.000 0.483 143 Y N -2.380 117.870 120.300 -0.083 0.000 2.443 143 Y HA 0.396 4.947 4.550 0.000 0.000 0.140 143 Y C 0.607 176.540 175.900 0.055 0.000 1.476 143 Y CA -0.737 57.349 58.100 -0.023 0.000 1.595 143 Y CB 1.055 39.540 38.460 0.041 0.000 1.111 143 Y HN 0.151 nan 8.280 nan 0.000 0.340 144 F N -2.063 118.014 119.950 0.211 0.000 3.293 144 F HA 0.020 4.547 4.527 0.000 0.000 0.377 144 F C -0.602 175.244 175.800 0.078 0.000 1.026 144 F CA -0.191 57.874 58.000 0.108 0.000 1.020 144 F CB -0.127 38.918 39.000 0.074 0.000 2.194 144 F HN -0.015 nan 8.300 nan 0.000 0.388 145 L N 2.231 123.595 121.223 0.236 0.000 2.598 145 L HA 0.349 4.689 4.340 0.000 0.000 0.241 145 L C 1.199 178.105 176.870 0.061 0.000 1.244 145 L CA -0.103 54.806 54.840 0.116 0.000 1.198 145 L CB -0.171 41.952 42.059 0.106 0.000 1.448 145 L HN 0.138 nan 8.230 nan 0.000 0.406 184 E N 0.194 120.387 120.200 -0.011 0.000 2.511 184 E HA 0.543 4.894 4.350 0.000 0.000 0.209 184 E C 1.604 178.057 176.600 -0.245 0.000 0.986 184 E CA 1.466 57.766 56.400 -0.165 0.000 0.974 184 E CB 0.392 29.919 29.700 -0.289 0.000 1.030 184 E HN 1.637 nan 8.360 nan 0.000 0.490 185 V N -0.163 119.796 119.914 0.076 0.000 3.471 185 V HA 0.338 4.459 4.120 0.000 0.000 0.258 185 V C 2.495 178.638 176.094 0.082 0.000 1.192 185 V CA 1.818 64.242 62.300 0.206 0.000 1.116 185 V CB -0.283 31.826 31.823 0.477 0.000 0.792 185 V HN 0.482 nan 8.190 nan 0.000 0.459 186 K N 0.806 121.238 120.400 0.053 0.000 2.026 186 K HA -0.184 4.136 4.320 0.000 0.000 0.208 186 K C 2.006 178.606 176.600 0.000 0.000 1.048 186 K CA 2.349 58.650 56.287 0.024 0.000 0.929 186 K CB -1.870 30.642 32.500 0.020 0.000 0.713 186 K HN 0.916 nan 8.250 nan 0.000 0.439 187 N N 0.770 119.458 118.700 -0.019 0.000 2.048 187 N HA 0.028 4.768 4.740 0.000 0.000 0.193 187 N C 2.655 178.144 175.510 -0.034 0.000 1.061 187 N CA 1.774 54.806 53.050 -0.030 0.000 0.849 187 N CB -1.454 37.007 38.487 -0.043 0.000 1.044 187 N HN 0.601 nan 8.380 nan 0.000 0.429 188 G N -0.651 108.116 108.800 -0.055 0.000 2.462 188 G HA2 0.039 4.000 3.960 0.000 0.000 0.220 188 G HA3 0.039 4.000 3.960 0.000 0.000 0.220 188 G C 1.770 176.651 174.900 -0.033 0.000 1.121 188 G CA 2.004 47.070 45.100 -0.056 0.000 0.758 188 G HN 0.956 nan 8.290 nan 0.000 0.559 189 R N -0.623 119.870 120.500 -0.012 0.000 2.300 189 R HA 0.648 4.989 4.340 0.000 0.000 0.199 189 R C 2.457 178.755 176.300 -0.003 0.000 0.920 189 R CA 1.232 57.334 56.100 0.005 0.000 1.046 189 R CB -1.244 29.080 30.300 0.040 0.000 0.984 189 R HN 0.669 nan 8.270 nan 0.000 0.493 190 L N -1.171 120.046 121.223 -0.010 0.000 2.202 190 L HA 0.587 4.927 4.340 0.000 0.000 0.205 190 L C 2.876 179.731 176.870 -0.025 0.000 1.083 190 L CA 1.704 56.534 54.840 -0.017 0.000 0.790 190 L CB -1.430 40.620 42.059 -0.015 0.000 0.942 190 L HN 0.581 nan 8.230 nan 0.000 0.452 191 A N -0.417 122.388 122.820 -0.024 0.000 2.024 191 A HA -0.020 4.301 4.320 0.000 0.000 0.220 191 A C 2.695 180.263 177.584 -0.026 0.000 1.164 191 A CA 3.510 55.532 52.037 -0.025 0.000 0.643 191 A CB -0.804 18.181 19.000 -0.026 0.000 0.806 191 A HN 1.356 nan 8.150 nan 0.000 0.451 192 M N -0.858 118.727 119.600 -0.025 0.000 2.213 192 M HA 0.243 4.723 4.480 0.000 0.000 0.263 192 M C 2.599 178.882 176.300 -0.029 0.000 1.062 192 M CA 2.323 57.609 55.300 -0.024 0.000 1.105 192 M CB -2.205 30.385 32.600 -0.017 0.000 1.385 192 M HN 0.939 nan 8.290 nan 0.000 0.417 193 L N -0.602 120.600 121.223 -0.035 0.000 2.034 193 L HA 0.557 4.897 4.340 0.000 0.000 0.203 193 L C 2.867 179.688 176.870 -0.081 0.000 1.074 193 L CA 2.194 57.004 54.840 -0.051 0.000 0.748 193 L CB -2.110 39.920 42.059 -0.049 0.000 0.905 193 L HN 0.869 nan 8.230 nan 0.000 0.439 194 A N 0.019 122.784 122.820 -0.091 0.000 2.131 194 A HA -0.047 4.273 4.320 0.000 0.000 0.220 194 A C 2.239 179.757 177.584 -0.110 0.000 1.158 194 A CA 1.729 53.679 52.037 -0.145 0.000 0.665 194 A CB -0.844 18.093 19.000 -0.105 0.000 0.795 194 A HN 1.127 nan 8.150 nan 0.000 0.460 195 I N -3.328 117.218 120.570 -0.041 0.000 2.585 195 I HA -0.021 4.150 4.170 0.000 0.000 0.254 195 I C 1.984 178.123 176.117 0.037 0.000 1.129 195 I CA 0.616 61.925 61.300 0.015 0.000 1.455 195 I CB -0.380 37.637 38.000 0.029 0.000 1.111 195 I HN 0.183 nan 8.210 nan 0.000 0.433 196 L N 1.985 123.207 121.223 -0.001 0.000 1.944 196 L HA -0.114 4.227 4.340 0.000 0.000 0.218 196 L C 2.904 179.812 176.870 0.064 0.000 1.075 196 L CA 1.999 56.842 54.840 0.005 0.000 0.767 196 L CB -2.035 40.005 42.059 -0.031 0.000 0.890 196 L HN 0.437 nan 8.230 nan 0.000 0.434 197 G N -0.392 108.386 108.800 -0.037 0.000 2.766 197 G HA2 -0.323 3.637 3.960 0.000 0.000 0.222 197 G HA3 -0.323 3.637 3.960 0.000 0.000 0.222 197 G C 1.004 175.999 174.900 0.159 0.000 1.225 197 G CA 1.308 46.347 45.100 -0.102 0.000 0.784 197 G HN 0.362 nan 8.290 nan 0.000 0.631 198 Y N 0.493 120.860 120.300 0.111 0.000 2.496 198 Y HA 0.331 4.881 4.550 0.000 0.000 0.313 198 Y C 1.639 177.606 175.900 0.112 0.000 1.184 198 Y CA -1.597 56.556 58.100 0.088 0.000 1.275 198 Y CB -1.036 37.453 38.460 0.048 0.000 1.103 198 Y HN 0.307 nan 8.280 nan 0.000 0.513 199 F N 0.120 120.176 119.950 0.177 0.000 2.084 199 F HA -0.159 4.368 4.527 0.000 0.000 0.296 199 F C 2.143 178.020 175.800 0.128 0.000 1.111 199 F CA 1.246 59.318 58.000 0.120 0.000 1.224 199 F CB -0.424 38.624 39.000 0.081 0.000 0.991 199 F HN 0.074 nan 8.300 nan 0.000 0.471 200 I N 0.408 121.222 120.570 0.406 0.000 2.052 200 I HA -0.369 3.802 4.170 0.000 0.000 0.235 200 I C 2.482 178.623 176.117 0.041 0.000 1.046 200 I CA 2.064 63.517 61.300 0.254 0.000 1.308 200 I CB -0.558 37.634 38.000 0.320 0.000 1.031 200 I HN 0.325 nan 8.210 nan 0.000 0.395 201 Q N 0.592 120.451 119.800 0.098 0.000 2.167 201 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 201 Q C 1.948 177.855 176.000 -0.154 0.000 0.970 201 Q CA 1.557 57.306 55.803 -0.089 0.000 0.855 201 Q CB -0.285 28.279 28.738 -0.290 0.000 0.911 201 Q HN 0.705 nan 8.270 nan 0.000 0.438 202 G N 0.469 109.181 108.800 -0.146 0.000 2.625 202 G HA2 -0.136 3.825 3.960 0.000 0.000 0.214 202 G HA3 -0.136 3.825 3.960 0.000 0.000 0.214 202 G C 1.225 176.001 174.900 -0.208 0.000 1.132 202 G CA 0.176 45.185 45.100 -0.151 0.000 0.782 202 G HN 0.327 nan 8.290 nan 0.000 0.538 203 L N 0.443 121.492 121.223 -0.289 0.000 2.730 203 L HA 0.160 4.500 4.340 0.000 0.000 0.236 203 L C 2.224 178.987 176.870 -0.179 0.000 1.061 203 L CA 0.572 55.214 54.840 -0.330 0.000 0.898 203 L CB 0.485 42.113 42.059 -0.718 0.000 1.270 203 L HN 0.149 nan 8.230 nan 0.000 0.500 204 V N -3.387 116.450 119.914 -0.128 0.000 3.577 204 V HA 0.243 4.364 4.120 0.000 0.000 0.294 204 V C 0.161 176.229 176.094 -0.043 0.000 1.317 204 V CA 0.270 62.539 62.300 -0.051 0.000 1.169 204 V CB -0.061 31.764 31.823 0.004 0.000 1.011 204 V HN 0.317 nan 8.190 nan 0.000 0.426 205 T N 0.812 115.327 114.554 -0.065 0.000 3.755 205 T HA 0.546 4.896 4.350 0.000 0.000 0.327 205 T C 0.850 175.516 174.700 -0.058 0.000 0.801 205 T CA 0.236 62.304 62.100 -0.053 0.000 1.026 205 T CB 0.427 69.275 68.868 -0.033 0.000 1.040 205 T HN 0.936 nan 8.240 nan 0.000 0.470 206 G N 2.568 111.337 108.800 -0.052 0.000 2.413 206 G HA2 -0.321 3.639 3.960 0.000 0.000 0.259 206 G HA3 -0.321 3.639 3.960 0.000 0.000 0.259 206 G C 1.201 176.079 174.900 -0.038 0.000 1.003 206 G CA 1.136 46.215 45.100 -0.036 0.000 0.629 206 G HN 1.554 nan 8.290 nan 0.000 0.548 207 V N 0.588 120.465 119.914 -0.061 0.000 0.694 207 V HA -0.238 3.883 4.120 0.000 0.000 0.092 207 V C 2.248 178.326 176.094 -0.026 0.000 0.776 207 V CA 4.326 66.588 62.300 -0.064 0.000 3.097 207 V CB -0.902 30.880 31.823 -0.068 0.000 0.188 207 V HN 2.662 nan 8.190 nan 0.000 0.080 208 G N 1.491 110.304 108.800 0.023 0.000 2.263 208 G HA2 -0.218 3.742 3.960 0.000 0.000 0.266 208 G HA3 -0.218 3.742 3.960 0.000 0.000 0.266 208 G C -1.022 173.966 174.900 0.146 0.000 0.817 208 G CA 0.677 45.865 45.100 0.148 0.000 1.111 208 G HN 0.892 nan 8.290 nan 0.000 0.445 209 P HA -0.164 nan 4.420 nan 0.000 0.214 209 P C 0.894 178.235 177.300 0.068 0.000 1.163 209 P CA 0.971 64.056 63.100 -0.025 0.000 0.883 209 P CB 0.112 31.714 31.700 -0.162 0.000 0.788 210 Y N 0.141 120.434 120.300 -0.011 0.000 2.883 210 Y HA 0.240 4.790 4.550 0.000 0.000 0.385 210 Y C 0.163 176.059 175.900 -0.008 0.000 1.067 210 Y CA -0.521 57.576 58.100 -0.005 0.000 1.682 210 Y CB -0.763 37.699 38.460 0.003 0.000 1.606 210 Y HN -0.021 nan 8.280 nan 0.000 0.508 211 Q N 1.535 121.334 119.800 -0.002 0.000 2.259 211 Q HA 0.266 4.606 4.340 0.000 0.000 0.249 211 Q C -0.371 175.613 176.000 -0.027 0.000 0.914 211 Q CA -0.310 55.497 55.803 0.006 0.000 0.904 211 Q CB 0.989 29.723 28.738 -0.006 0.000 1.213 211 Q HN 0.649 nan 8.270 nan 0.000 0.428 212 N N 1.003 119.698 118.700 -0.008 0.000 3.343 212 N HA 0.724 5.465 4.740 0.000 0.000 0.330 212 N C -0.693 174.803 175.510 -0.023 0.000 1.560 212 N CA -0.673 52.364 53.050 -0.022 0.000 0.752 212 N CB 1.037 39.518 38.487 -0.009 0.000 1.863 212 N HN 0.474 nan 8.380 nan 0.000 0.636 213 L N -3.853 117.353 121.223 -0.030 0.000 3.534 213 L HA -0.116 4.224 4.340 0.000 0.000 0.340 213 L C 0.140 176.974 176.870 -0.060 0.000 3.496 213 L CA 1.227 56.041 54.840 -0.042 0.000 2.017 213 L CB -1.658 40.372 42.059 -0.048 0.000 2.877 213 L HN 0.653 nan 8.230 nan 0.000 0.882 214 L N -2.331 118.846 121.223 -0.076 0.000 2.208 214 L HA 0.568 4.909 4.340 0.000 0.000 0.133 214 L C -1.363 175.467 176.870 -0.067 0.000 1.385 214 L CA 1.190 55.972 54.840 -0.097 0.000 1.030 214 L CB 0.914 42.858 42.059 -0.191 0.000 2.075 214 L HN 0.560 nan 8.230 nan 0.000 0.482 215 D N -0.524 119.833 120.400 -0.072 0.000 3.225 215 D HA 0.030 4.671 4.640 0.000 0.000 0.153 215 D C -1.762 174.438 176.300 -0.167 0.000 0.892 215 D CA -0.287 53.676 54.000 -0.062 0.000 1.290 215 D CB -0.288 40.468 40.800 -0.074 0.000 5.245 215 D HN 0.323 nan 8.370 nan 0.000 0.615 216 H N 2.740 121.868 119.070 0.096 0.000 2.852 216 H HA 0.561 5.118 4.556 0.000 0.000 0.274 216 H C 0.353 175.647 175.328 -0.056 0.000 1.321 216 H CA 0.466 56.549 56.048 0.058 0.000 1.582 216 H CB 0.578 30.436 29.762 0.160 0.000 1.699 216 H HN 1.243 nan 8.280 nan 0.000 0.546 217 L N 0.871 122.136 121.223 0.069 0.000 2.794 217 L HA 0.141 4.481 4.340 0.000 0.000 0.613 217 L C 0.785 177.608 176.870 -0.079 0.000 1.002 217 L CA 0.530 55.363 54.840 -0.012 0.000 1.323 217 L CB -2.569 39.475 42.059 -0.025 0.000 1.787 217 L HN 1.911 nan 8.230 nan 0.000 0.859 218 A N 0.000 122.784 122.820 -0.060 0.000 2.254 218 A HA 0.000 4.320 4.320 0.000 0.000 0.244 218 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 218 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486