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 1afa_1_2 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVT IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 0.936 121.505 120.570 -0.002 0.000 2.151 74 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 74 I C 2.283 178.398 176.117 -0.002 0.000 1.080 74 I CA 2.050 63.349 61.300 -0.002 0.000 1.339 74 I CB -0.200 37.798 38.000 -0.002 0.000 1.039 74 I HN 0.894 nan 8.210 nan 0.000 0.409 75 E N 0.588 120.787 120.200 -0.002 0.000 2.085 75 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 75 E C 2.248 178.847 176.600 -0.003 0.000 0.994 75 E CA 1.223 57.621 56.400 -0.002 0.000 0.801 75 E CB -0.325 29.374 29.700 -0.002 0.000 0.743 75 E HN 0.275 nan 8.360 nan 0.000 0.453 76 V N 0.982 120.895 119.914 -0.003 0.000 2.358 76 V HA -0.268 3.850 4.120 -0.002 0.000 0.246 76 V C 2.300 178.392 176.094 -0.003 0.000 1.047 76 V CA 1.891 64.189 62.300 -0.003 0.000 1.035 76 V CB -0.394 31.427 31.823 -0.003 0.000 0.658 76 V HN 0.221 nan 8.190 nan 0.000 0.452 77 K N -0.403 119.995 120.400 -0.003 0.000 2.097 77 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 77 K C 2.150 178.748 176.600 -0.003 0.000 1.049 77 K CA 1.448 57.734 56.287 -0.003 0.000 0.933 77 K CB -0.184 32.314 32.500 -0.003 0.000 0.717 77 K HN 0.301 nan 8.250 nan 0.000 0.442 78 L N 1.031 122.252 121.223 -0.003 0.000 2.046 78 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 78 L C 2.255 179.123 176.870 -0.003 0.000 1.077 78 L CA 2.006 56.844 54.840 -0.003 0.000 0.747 78 L CB -0.736 41.322 42.059 -0.003 0.000 0.896 78 L HN 0.242 nan 8.230 nan 0.000 0.432 79 A N -0.549 122.269 122.820 -0.003 0.000 1.883 79 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 79 A C 2.095 179.677 177.584 -0.004 0.000 1.186 79 A CA 2.231 54.266 52.037 -0.004 0.000 0.624 79 A CB -1.002 17.995 19.000 -0.003 0.000 0.822 79 A HN 0.675 nan 8.150 nan 0.000 0.444 80 N N -0.731 117.967 118.700 -0.004 0.000 2.166 80 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 80 N C 1.835 177.342 175.510 -0.005 0.000 1.019 80 N CA 1.564 54.611 53.050 -0.004 0.000 0.856 80 N CB -0.257 38.228 38.487 -0.004 0.000 0.993 80 N HN 0.472 nan 8.380 nan 0.000 0.426 81 M N 0.715 120.313 119.600 -0.004 0.000 2.175 81 M HA -0.121 4.358 4.480 -0.002 0.000 0.264 81 M C 1.729 178.026 176.300 -0.005 0.000 1.063 81 M CA 1.360 56.657 55.300 -0.005 0.000 1.119 81 M CB -0.079 32.518 32.600 -0.004 0.000 1.377 81 M HN 0.147 nan 8.290 nan 0.000 0.415 82 E N 0.357 120.554 120.200 -0.005 0.000 2.153 82 E HA -0.153 4.195 4.350 -0.002 0.000 0.194 82 E C 2.077 178.674 176.600 -0.005 0.000 0.988 82 E CA 1.164 57.562 56.400 -0.005 0.000 0.811 82 E CB -0.095 29.602 29.700 -0.004 0.000 0.746 82 E HN 0.507 nan 8.360 nan 0.000 0.466 83 A N 1.461 124.278 122.820 -0.006 0.000 1.898 83 A HA -0.201 4.117 4.320 -0.002 0.000 0.216 83 A C 1.981 179.561 177.584 -0.007 0.000 1.181 83 A CA 1.115 53.148 52.037 -0.006 0.000 0.620 83 A CB -0.249 18.747 19.000 -0.006 0.000 0.819 83 A HN 0.093 nan 8.150 nan 0.000 0.442 84 E N -0.081 120.115 120.200 -0.006 0.000 2.077 84 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 84 E C 2.001 178.597 176.600 -0.007 0.000 0.989 84 E CA 1.289 57.685 56.400 -0.007 0.000 0.800 84 E CB -0.356 29.340 29.700 -0.006 0.000 0.746 84 E HN 0.722 nan 8.360 nan 0.000 0.452 85 I N 1.788 122.354 120.570 -0.007 0.000 2.226 85 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 85 I C 2.065 178.177 176.117 -0.008 0.000 1.100 85 I CA 0.833 62.129 61.300 -0.007 0.000 1.374 85 I CB -0.329 37.667 38.000 -0.006 0.000 1.057 85 I HN 0.047 nan 8.210 nan 0.000 0.413 86 N N 0.326 119.022 118.700 -0.008 0.000 2.166 86 N HA -0.129 4.610 4.740 -0.002 0.000 0.186 86 N C 1.848 177.352 175.510 -0.010 0.000 1.019 86 N CA 1.700 54.745 53.050 -0.009 0.000 0.856 86 N CB -0.496 37.986 38.487 -0.008 0.000 0.993 86 N HN 0.318 nan 8.380 nan 0.000 0.426 87 T N 1.974 116.522 114.554 -0.010 0.000 2.746 87 T HA 0.016 4.364 4.350 -0.002 0.000 0.267 87 T C 2.155 176.847 174.700 -0.012 0.000 1.039 87 T CA 0.586 62.679 62.100 -0.011 0.000 1.142 87 T CB -0.154 68.708 68.868 -0.010 0.000 0.866 87 T HN 0.138 nan 8.240 nan 0.000 0.444 88 L N 0.502 121.718 121.223 -0.011 0.000 2.056 88 L HA -0.070 4.268 4.340 -0.002 0.000 0.207 88 L C 2.725 179.587 176.870 -0.013 0.000 1.078 88 L CA 1.179 56.013 54.840 -0.012 0.000 0.749 88 L CB -0.421 41.631 42.059 -0.010 0.000 0.901 88 L HN 0.174 nan 8.230 nan 0.000 0.433 89 K N -0.396 119.997 120.400 -0.012 0.000 2.097 89 K HA -0.080 4.239 4.320 -0.002 0.000 0.205 89 K C 2.230 178.821 176.600 -0.014 0.000 1.050 89 K CA 1.350 57.630 56.287 -0.012 0.000 0.938 89 K CB -0.148 32.346 32.500 -0.010 0.000 0.718 89 K HN 0.221 nan 8.250 nan 0.000 0.442 90 S N 1.353 117.044 115.700 -0.015 0.000 2.387 90 S HA -0.091 4.377 4.470 -0.002 0.000 0.226 90 S C 1.915 176.503 174.600 -0.019 0.000 1.026 90 S CA 1.019 59.209 58.200 -0.017 0.000 0.972 90 S CB -0.006 63.184 63.200 -0.017 0.000 0.814 90 S HN 0.294 nan 8.310 nan 0.000 0.477 91 K N 0.764 121.153 120.400 -0.018 0.000 2.057 91 K HA -0.042 4.276 4.320 -0.002 0.000 0.207 91 K C 2.061 178.649 176.600 -0.019 0.000 1.049 91 K CA 0.917 57.193 56.287 -0.018 0.000 0.931 91 K CB -0.216 32.274 32.500 -0.016 0.000 0.714 91 K HN 0.190 nan 8.250 nan 0.000 0.440 92 L N 1.539 122.751 121.223 -0.019 0.000 2.093 92 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 92 L C 2.086 178.942 176.870 -0.023 0.000 1.085 92 L CA 1.918 56.745 54.840 -0.022 0.000 0.755 92 L CB -0.578 41.468 42.059 -0.022 0.000 0.904 92 L HN 0.215 nan 8.230 nan 0.000 0.435 93 E N -0.411 119.776 120.200 -0.022 0.000 2.085 93 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 93 E C 2.078 178.663 176.600 -0.026 0.000 0.994 93 E CA 1.756 58.142 56.400 -0.023 0.000 0.801 93 E CB -0.604 29.084 29.700 -0.021 0.000 0.743 93 E HN 0.410 nan 8.360 nan 0.000 0.453 94 L N 0.383 121.590 121.223 -0.027 0.000 2.046 94 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 94 L C 2.214 179.071 176.870 -0.022 0.000 1.077 94 L CA 2.348 57.169 54.840 -0.031 0.000 0.747 94 L CB -1.065 40.975 42.059 -0.032 0.000 0.896 94 L HN 0.178 nan 8.230 nan 0.000 0.432 95 T N 0.103 114.648 114.554 -0.016 0.000 2.720 95 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 95 T C 1.700 176.405 174.700 0.009 0.000 1.037 95 T CA 1.631 63.728 62.100 -0.004 0.000 1.144 95 T CB -0.327 68.532 68.868 -0.015 0.000 0.864 95 T HN 0.373 nan 8.240 nan 0.000 0.444 96 N N 0.892 119.586 118.700 -0.011 0.000 2.188 96 N HA 0.002 4.741 4.740 -0.002 0.000 0.184 96 N C 1.857 177.365 175.510 -0.003 0.000 1.018 96 N CA 0.856 53.901 53.050 -0.008 0.000 0.858 96 N CB -0.116 38.353 38.487 -0.030 0.000 0.989 96 N HN 0.437 nan 8.380 nan 0.000 0.426 97 K N 0.338 120.725 120.400 -0.021 0.000 2.025 97 K HA -0.063 4.256 4.320 -0.002 0.000 0.207 97 K C 1.861 178.452 176.600 -0.015 0.000 1.049 97 K CA 0.581 56.844 56.287 -0.041 0.000 0.933 97 K CB -0.268 32.199 32.500 -0.055 0.000 0.714 97 K HN 0.034 nan 8.250 nan 0.000 0.438 98 L N 1.292 122.521 121.223 0.009 0.000 2.046 98 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 98 L C 2.414 179.347 176.870 0.105 0.000 1.077 98 L CA 1.848 56.723 54.840 0.059 0.000 0.747 98 L CB -0.777 41.306 42.059 0.041 0.000 0.896 98 L HN 0.312 nan 8.230 nan 0.000 0.432 99 H N -0.374 118.685 119.070 -0.018 0.000 2.321 99 H HA -0.149 4.405 4.556 -0.002 0.000 0.300 99 H C 1.910 177.162 175.328 -0.127 0.000 1.087 99 H CA 1.682 57.711 56.048 -0.033 0.000 1.319 99 H CB 0.180 29.923 29.762 -0.032 0.000 1.379 99 H HN 0.448 nan 8.280 nan 0.000 0.501 100 A N 0.869 123.516 122.820 -0.288 0.000 1.908 100 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 100 A C 2.403 179.616 177.584 -0.618 0.000 1.181 100 A CA 1.506 53.033 52.037 -0.851 0.000 0.627 100 A CB -1.289 17.265 19.000 -0.743 0.000 0.818 100 A HN 0.550 nan 8.150 nan 0.000 0.445 101 F N 2.079 121.800 119.950 -0.381 0.000 2.102 101 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 101 F C 2.738 178.422 175.800 -0.194 0.000 1.105 101 F CA 2.170 60.026 58.000 -0.241 0.000 1.239 101 F CB -0.453 38.458 39.000 -0.150 0.000 0.991 101 F HN 0.311 nan 8.300 nan 0.000 0.474 102 S N -0.328 115.251 115.700 -0.203 0.000 2.447 102 S HA -0.152 4.317 4.470 -0.002 0.000 0.233 102 S C 1.670 176.118 174.600 -0.253 0.000 1.006 102 S CA 1.069 59.129 58.200 -0.235 0.000 0.957 102 S CB -0.486 62.672 63.200 -0.070 0.000 0.773 102 S HN 0.335 nan 8.310 nan 0.000 0.507 103 M N 1.014 120.440 119.600 -0.290 0.000 2.494 103 M HA 0.313 4.792 4.480 -0.002 0.000 0.232 103 M C 1.567 177.888 176.300 0.035 0.000 1.137 103 M CA 0.383 55.628 55.300 -0.092 0.000 1.012 103 M CB -0.818 31.811 32.600 0.048 0.000 1.567 103 M HN 0.658 nan 8.290 nan 0.000 0.486 104 G N 1.021 109.728 108.800 -0.154 0.000 2.144 104 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.218 104 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.218 104 G C 0.267 175.146 174.900 -0.035 0.000 0.988 104 G CA 0.006 45.053 45.100 -0.087 0.000 0.659 104 G HN 0.450 nan 8.290 nan 0.000 0.522 105 K N 1.067 121.362 120.400 -0.176 0.000 2.412 105 K HA 0.296 4.615 4.320 -0.002 0.000 0.284 105 K C 0.339 176.911 176.600 -0.047 0.000 1.046 105 K CA -0.202 56.008 56.287 -0.129 0.000 0.999 105 K CB 0.276 32.495 32.500 -0.468 0.000 0.941 105 K HN -0.009 nan 8.250 nan 0.000 0.474 106 K N 2.134 122.547 120.400 0.022 0.000 2.144 106 K HA 0.124 4.443 4.320 -0.002 0.000 0.270 106 K C -0.255 176.364 176.600 0.032 0.000 1.005 106 K CA -0.358 55.950 56.287 0.035 0.000 0.932 106 K CB 1.408 33.938 32.500 0.050 0.000 1.021 106 K HN 0.541 nan 8.250 nan 0.000 0.462 107 S N 0.667 116.392 115.700 0.041 0.000 2.546 107 S HA 0.181 4.650 4.470 -0.002 0.000 0.290 107 S C 1.198 175.809 174.600 0.019 0.000 1.262 107 S CA 0.789 59.006 58.200 0.028 0.000 1.083 107 S CB -0.124 63.094 63.200 0.029 0.000 0.859 107 S HN 0.807 nan 8.310 nan 0.000 0.495 108 G N 2.473 111.279 108.800 0.011 0.000 2.155 108 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.257 108 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.257 108 G C -0.119 174.788 174.900 0.012 0.000 0.983 108 G CA 0.152 45.258 45.100 0.009 0.000 0.676 108 G HN 0.519 nan 8.290 nan 0.000 0.528 109 K N 0.186 120.596 120.400 0.017 0.000 2.267 109 K HA 0.500 4.819 4.320 -0.002 0.000 0.246 109 K C 0.610 177.207 176.600 -0.004 0.000 0.954 109 K CA -0.894 55.406 56.287 0.021 0.000 0.824 109 K CB 1.434 33.965 32.500 0.052 0.000 1.167 109 K HN 0.252 nan 8.250 nan 0.000 0.431 110 K N 0.576 120.940 120.400 -0.060 0.000 2.336 110 K HA 0.079 4.397 4.320 -0.002 0.000 0.262 110 K C -0.134 176.311 176.600 -0.259 0.000 0.992 110 K CA 0.040 56.207 56.287 -0.200 0.000 0.927 110 K CB 0.201 32.468 32.500 -0.387 0.000 0.956 110 K HN 0.325 nan 8.250 nan 0.000 0.495 111 F N 2.727 122.420 119.950 -0.429 0.000 2.444 111 F HA 0.401 4.927 4.527 -0.001 0.000 0.342 111 F C -1.320 174.249 175.800 -0.386 0.000 1.121 111 F CA -1.569 56.267 58.000 -0.273 0.000 0.997 111 F CB 0.382 39.361 39.000 -0.034 0.000 1.130 111 F HN 0.251 nan 8.300 nan 0.000 0.454 112 F N 5.636 125.539 119.950 -0.079 0.000 2.495 112 F HA 0.716 5.241 4.527 -0.003 0.000 0.327 112 F C -0.345 175.217 175.800 -0.398 0.000 1.103 112 F CA -1.110 56.757 58.000 -0.221 0.000 0.949 112 F CB 1.795 40.752 39.000 -0.071 0.000 1.142 112 F HN 0.375 nan 8.300 nan 0.000 0.457 113 V N 1.715 121.525 119.914 -0.173 0.000 3.087 113 V HA 0.819 4.937 4.120 -0.002 0.000 0.306 113 V C -1.179 174.866 176.094 -0.081 0.000 1.187 113 V CA -0.148 62.045 62.300 -0.177 0.000 0.999 113 V CB 2.508 34.139 31.823 -0.320 0.000 1.049 113 V HN 0.889 nan 8.190 nan 0.000 0.431 114 T N 2.603 117.076 114.554 -0.135 0.000 2.883 114 T HA 0.426 4.775 4.350 -0.002 0.000 0.301 114 T C -0.071 174.468 174.700 -0.268 0.000 1.158 114 T CA -0.008 61.969 62.100 -0.206 0.000 1.007 114 T CB 1.568 70.245 68.868 -0.319 0.000 1.186 114 T HN 0.980 nan 8.240 nan 0.000 0.499 115 N N 1.628 120.223 118.700 -0.175 0.000 2.205 115 N HA 0.082 4.821 4.740 -0.002 0.000 0.201 115 N C 0.253 175.758 175.510 -0.008 0.000 1.128 115 N CA -0.009 53.000 53.050 -0.070 0.000 0.867 115 N CB -0.399 38.093 38.487 0.008 0.000 0.996 115 N HN 0.813 nan 8.380 nan 0.000 0.503 116 H N -0.946 118.146 119.070 0.036 0.000 2.936 116 H HA -0.158 4.397 4.556 -0.002 0.000 0.276 116 H C -0.690 174.655 175.328 0.027 0.000 1.216 116 H CA 1.097 57.162 56.048 0.029 0.000 1.132 116 H CB -1.725 28.051 29.762 0.024 0.000 1.303 116 H HN 0.626 nan 8.280 nan 0.000 0.370 117 E N 0.965 121.216 120.200 0.086 0.000 2.216 117 E HA 0.400 4.749 4.350 -0.002 0.000 0.279 117 E C -0.020 176.621 176.600 0.069 0.000 0.997 117 E CA -0.659 55.783 56.400 0.070 0.000 0.817 117 E CB 1.055 30.786 29.700 0.050 0.000 1.096 117 E HN 0.225 nan 8.360 nan 0.000 0.393 118 R N 4.355 124.890 120.500 0.058 0.000 2.407 118 R HA 0.513 4.851 4.340 -0.002 0.000 0.303 118 R C -0.097 176.244 176.300 0.069 0.000 0.981 118 R CA -0.267 55.867 56.100 0.056 0.000 0.905 118 R CB 1.231 31.530 30.300 -0.001 0.000 1.099 118 R HN 0.566 nan 8.270 nan 0.000 0.459 119 M N 0.119 119.799 119.600 0.134 0.000 2.732 119 M HA 0.529 5.008 4.480 -0.002 0.000 0.272 119 M C -3.008 173.436 176.300 0.240 0.000 1.203 119 M CA -2.529 52.847 55.300 0.126 0.000 0.841 119 M CB 2.330 34.974 32.600 0.073 0.000 1.685 119 M HN 0.145 nan 8.290 nan 0.000 0.492 120 P HA 0.161 nan 4.420 nan 0.000 0.272 120 P C 0.055 177.300 177.300 -0.092 0.000 1.230 120 P CA -0.270 62.908 63.100 0.130 0.000 0.788 120 P CB 0.313 32.044 31.700 0.053 0.000 0.949 121 F N 1.946 121.499 119.950 -0.661 0.000 2.115 121 F HA -0.284 4.242 4.527 -0.003 0.000 0.300 121 F C 2.115 177.679 175.800 -0.393 0.000 1.092 121 F CA 2.133 59.583 58.000 -0.916 0.000 1.245 121 F CB -0.837 37.564 39.000 -0.999 0.000 0.995 121 F HN 0.201 nan 8.300 nan 0.000 0.481 122 S N -0.022 115.517 115.700 -0.268 0.000 2.370 122 S HA -0.224 4.245 4.470 -0.002 0.000 0.226 122 S C 1.934 176.382 174.600 -0.254 0.000 1.033 122 S CA 1.604 59.652 58.200 -0.254 0.000 1.011 122 S CB -0.312 62.823 63.200 -0.108 0.000 0.852 122 S HN 0.428 nan 8.310 nan 0.000 0.457 123 K N 0.584 120.876 120.400 -0.180 0.000 2.103 123 K HA 0.017 4.335 4.320 -0.002 0.000 0.204 123 K C 2.029 178.537 176.600 -0.154 0.000 1.052 123 K CA 0.922 57.133 56.287 -0.127 0.000 0.945 123 K CB -0.286 32.179 32.500 -0.058 0.000 0.722 123 K HN 0.174 nan 8.250 nan 0.000 0.443 124 V N 2.016 121.805 119.914 -0.208 0.000 2.343 124 V HA -0.253 3.865 4.120 -0.002 0.000 0.247 124 V C 2.073 178.004 176.094 -0.271 0.000 1.051 124 V CA 1.690 63.878 62.300 -0.187 0.000 1.036 124 V CB -0.379 31.353 31.823 -0.151 0.000 0.654 124 V HN 0.285 nan 8.190 nan 0.000 0.451 125 K N 0.216 120.345 120.400 -0.451 0.000 2.057 125 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 125 K C 2.342 178.804 176.600 -0.230 0.000 1.049 125 K CA 1.522 57.567 56.287 -0.403 0.000 0.931 125 K CB -0.429 31.757 32.500 -0.523 0.000 0.714 125 K HN 0.476 nan 8.250 nan 0.000 0.440 126 A N 1.455 124.159 122.820 -0.193 0.000 1.877 126 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 126 A C 2.095 179.626 177.584 -0.088 0.000 1.186 126 A CA 1.169 53.134 52.037 -0.120 0.000 0.620 126 A CB -0.582 18.358 19.000 -0.099 0.000 0.822 126 A HN 0.193 nan 8.150 nan 0.000 0.443 127 L N 0.066 121.238 121.223 -0.085 0.000 1.976 127 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 127 L C 2.578 179.422 176.870 -0.043 0.000 1.071 127 L CA 2.195 57.005 54.840 -0.050 0.000 0.746 127 L CB -1.123 40.913 42.059 -0.039 0.000 0.890 127 L HN 0.506 nan 8.230 nan 0.000 0.432 128 c N -1.498 117.055 118.600 -0.077 0.000 2.413 128 c HA -0.157 4.411 4.570 -0.002 0.000 0.277 128 c C 3.181 177.220 174.090 -0.084 0.000 1.265 128 c CA 1.188 57.460 56.329 -0.095 0.000 1.752 128 c CB -1.237 41.177 42.510 -0.160 0.000 1.998 128 c HN 0.693 nan 8.230 nan 0.000 0.489 129 S N -0.012 115.638 115.700 -0.084 0.000 2.368 129 S HA -0.200 4.268 4.470 -0.002 0.000 0.225 129 S C 1.978 176.565 174.600 -0.022 0.000 1.030 129 S CA 1.670 59.833 58.200 -0.061 0.000 0.999 129 S CB -0.397 62.761 63.200 -0.069 0.000 0.844 129 S HN 0.765 nan 8.310 nan 0.000 0.459 130 E N 0.131 120.322 120.200 -0.015 0.000 2.204 130 E HA -0.092 4.257 4.350 -0.002 0.000 0.195 130 E C 1.500 178.121 176.600 0.036 0.000 0.990 130 E CA 0.850 57.252 56.400 0.004 0.000 0.821 130 E CB -0.078 29.621 29.700 -0.002 0.000 0.750 130 E HN 0.529 nan 8.360 nan 0.000 0.477 131 L N 0.087 121.351 121.223 0.069 0.000 2.592 131 L HA 0.152 4.491 4.340 -0.002 0.000 0.227 131 L C 0.256 177.267 176.870 0.234 0.000 1.127 131 L CA -0.127 54.808 54.840 0.158 0.000 0.884 131 L CB 0.180 42.398 42.059 0.264 0.000 1.065 131 L HN 0.054 nan 8.230 nan 0.000 0.457 132 R N -0.265 120.308 120.500 0.122 0.000 3.654 132 R HA -0.117 4.221 4.340 -0.002 0.000 0.302 132 R C 0.167 176.515 176.300 0.081 0.000 1.166 132 R CA 0.721 56.882 56.100 0.102 0.000 0.810 132 R CB -2.618 27.755 30.300 0.122 0.000 1.323 132 R HN 0.481 nan 8.270 nan 0.000 0.478 133 G N -0.853 107.883 108.800 -0.106 0.000 3.251 133 G HA2 0.782 4.740 3.960 -0.002 0.000 0.248 133 G HA3 0.782 4.740 3.960 -0.002 0.000 0.248 133 G C -0.391 174.301 174.900 -0.346 0.000 1.320 133 G CA 0.347 45.133 45.100 -0.523 0.000 0.982 133 G HN 0.246 nan 8.290 nan 0.000 0.575 134 T N -3.170 111.146 114.554 -0.397 0.000 2.864 134 T HA 0.557 4.906 4.350 -0.002 0.000 0.299 134 T C -0.538 174.049 174.700 -0.189 0.000 1.166 134 T CA -0.609 61.359 62.100 -0.221 0.000 1.007 134 T CB 1.366 70.148 68.868 -0.144 0.000 1.219 134 T HN 0.604 nan 8.240 nan 0.000 0.506 135 V N 1.946 121.793 119.914 -0.111 0.000 2.599 135 V HA 0.428 4.546 4.120 -0.002 0.000 0.300 135 V C 1.440 177.541 176.094 0.012 0.000 1.034 135 V CA -0.236 62.037 62.300 -0.046 0.000 1.115 135 V CB -0.367 31.452 31.823 -0.007 0.000 0.934 135 V HN 1.275 nan 8.190 nan 0.000 0.485 136 A N 6.874 129.719 122.820 0.042 0.000 2.584 136 A HA 0.305 4.624 4.320 -0.002 0.000 0.239 136 A C -0.135 177.489 177.584 0.067 0.000 1.043 136 A CA 0.486 52.594 52.037 0.118 0.000 0.756 136 A CB -0.406 18.646 19.000 0.086 0.000 0.963 136 A HN 0.763 nan 8.150 nan 0.000 0.511 137 I N 5.263 125.905 120.570 0.121 0.000 2.468 137 I HA 0.304 4.472 4.170 -0.002 0.000 0.284 137 I C -2.341 173.834 176.117 0.098 0.000 1.038 137 I CA -2.020 59.323 61.300 0.072 0.000 1.083 137 I CB 2.629 40.659 38.000 0.049 0.000 1.223 137 I HN 0.476 nan 8.210 nan 0.000 0.443 138 P HA 0.328 nan 4.420 nan 0.000 0.286 138 P C -0.430 177.019 177.300 0.248 0.000 1.269 138 P CA -0.479 62.704 63.100 0.140 0.000 0.787 138 P CB 1.303 33.138 31.700 0.225 0.000 0.920 139 R N 2.205 122.711 120.500 0.009 0.000 2.508 139 R HA 0.192 4.531 4.340 -0.002 0.000 0.300 139 R C 0.076 176.091 176.300 -0.475 0.000 0.970 139 R CA -0.097 55.977 56.100 -0.044 0.000 1.102 139 R CB 0.120 30.404 30.300 -0.027 0.000 1.246 139 R HN 0.641 nan 8.270 nan 0.000 0.539 140 N N -2.865 115.275 118.700 -0.933 0.000 3.355 140 N HA 0.129 4.868 4.740 -0.002 0.000 0.238 140 N C 0.025 175.051 175.510 -0.807 0.000 1.466 140 N CA -0.222 52.191 53.050 -1.060 0.000 0.882 140 N CB 0.309 38.567 38.487 -0.382 0.000 1.406 140 N HN -0.175 nan 8.380 nan 0.000 0.500 141 A N -0.052 122.526 122.820 -0.404 0.000 1.940 141 A HA -0.167 4.151 4.320 -0.002 0.000 0.219 141 A C 1.530 179.073 177.584 -0.067 0.000 1.176 141 A CA 2.067 54.045 52.037 -0.099 0.000 0.631 141 A CB -0.996 18.002 19.000 -0.003 0.000 0.814 141 A HN 0.770 nan 8.150 nan 0.000 0.446 142 E N 0.264 120.419 120.200 -0.075 0.000 2.051 142 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 142 E C 1.933 178.527 176.600 -0.009 0.000 0.991 142 E CA 1.628 58.014 56.400 -0.023 0.000 0.799 142 E CB -0.328 29.369 29.700 -0.005 0.000 0.748 142 E HN 0.771 nan 8.360 nan 0.000 0.449 143 E N 0.122 120.308 120.200 -0.024 0.000 2.150 143 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 143 E C 1.829 178.342 176.600 -0.146 0.000 0.985 143 E CA 0.857 57.255 56.400 -0.003 0.000 0.814 143 E CB -0.150 29.592 29.700 0.071 0.000 0.752 143 E HN 0.174 nan 8.360 nan 0.000 0.466 144 N N 1.270 119.932 118.700 -0.064 0.000 2.084 144 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 144 N C 1.715 177.203 175.510 -0.036 0.000 1.030 144 N CA 1.304 54.365 53.050 0.018 0.000 0.849 144 N CB 0.081 38.679 38.487 0.185 0.000 1.012 144 N HN -0.032 nan 8.380 nan 0.000 0.423 145 K N -0.100 120.286 120.400 -0.023 0.000 2.025 145 K HA -0.033 4.286 4.320 -0.002 0.000 0.207 145 K C 1.909 178.479 176.600 -0.049 0.000 1.049 145 K CA 1.205 57.480 56.287 -0.019 0.000 0.933 145 K CB -0.264 32.236 32.500 0.000 0.000 0.714 145 K HN 0.214 nan 8.250 nan 0.000 0.438 146 A N 1.277 124.061 122.820 -0.061 0.000 1.892 146 A HA -0.186 4.132 4.320 -0.002 0.000 0.218 146 A C 2.106 179.580 177.584 -0.182 0.000 1.188 146 A CA 1.801 53.811 52.037 -0.045 0.000 0.631 146 A CB -0.683 18.370 19.000 0.087 0.000 0.822 146 A HN 0.377 nan 8.150 nan 0.000 0.447 147 I N -0.944 119.363 120.570 -0.439 0.000 2.252 147 I HA -0.278 3.890 4.170 -0.002 0.000 0.245 147 I C 2.800 178.798 176.117 -0.199 0.000 1.102 147 I CA 1.653 62.668 61.300 -0.475 0.000 1.385 147 I CB -0.397 37.254 38.000 -0.581 0.000 1.064 147 I HN 0.530 nan 8.210 nan 0.000 0.414 148 Q N 1.256 120.975 119.800 -0.134 0.000 2.061 148 Q HA -0.275 4.064 4.340 -0.002 0.000 0.204 148 Q C 2.031 178.013 176.000 -0.030 0.000 0.984 148 Q CA 2.034 57.799 55.803 -0.062 0.000 0.846 148 Q CB -0.004 28.715 28.738 -0.031 0.000 0.902 148 Q HN 0.538 nan 8.270 nan 0.000 0.421 149 E N -0.586 119.601 120.200 -0.022 0.000 2.110 149 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 149 E C 2.105 178.724 176.600 0.031 0.000 0.988 149 E CA 1.402 57.808 56.400 0.009 0.000 0.804 149 E CB 0.069 29.778 29.700 0.016 0.000 0.745 149 E HN 0.203 nan 8.360 nan 0.000 0.458 150 V N 1.413 121.338 119.914 0.019 0.000 2.270 150 V HA -0.256 3.863 4.120 -0.002 0.000 0.245 150 V C 2.340 178.467 176.094 0.055 0.000 1.043 150 V CA 1.932 64.259 62.300 0.045 0.000 1.014 150 V CB -0.732 31.114 31.823 0.040 0.000 0.645 150 V HN 0.326 nan 8.190 nan 0.000 0.447 151 A N -1.517 121.311 122.820 0.013 0.000 1.902 151 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 151 A C 1.844 179.491 177.584 0.105 0.000 1.181 151 A CA 2.147 54.205 52.037 0.035 0.000 0.623 151 A CB -0.309 18.684 19.000 -0.010 0.000 0.818 151 A HN 0.595 nan 8.150 nan 0.000 0.443 152 K N -2.784 117.654 120.400 0.064 0.000 3.571 152 K HA -0.198 4.121 4.320 -0.002 0.000 0.275 152 K C 0.561 177.184 176.600 0.039 0.000 1.034 152 K CA 1.715 58.035 56.287 0.054 0.000 1.116 152 K CB -1.808 30.735 32.500 0.071 0.000 1.386 152 K HN 0.637 nan 8.250 nan 0.000 0.466 153 T N -0.294 114.289 114.554 0.048 0.000 2.887 153 T HA 0.428 4.776 4.350 -0.002 0.000 0.292 153 T C -0.862 173.852 174.700 0.024 0.000 1.087 153 T CA -0.065 62.057 62.100 0.037 0.000 1.009 153 T CB 1.607 70.504 68.868 0.049 0.000 1.203 153 T HN 0.241 nan 8.240 nan 0.000 0.518 154 S N 1.397 117.115 115.700 0.031 0.000 2.575 154 S HA 0.506 4.975 4.470 -0.002 0.000 0.295 154 S C 0.129 174.724 174.600 -0.008 0.000 1.267 154 S CA -0.368 57.836 58.200 0.007 0.000 1.074 154 S CB -0.298 62.961 63.200 0.098 0.000 0.829 154 S HN 1.119 nan 8.310 nan 0.000 0.497 155 A N 2.816 125.566 122.820 -0.117 0.000 2.469 155 A HA 0.784 5.102 4.320 -0.002 0.000 0.299 155 A C -0.717 176.745 177.584 -0.202 0.000 1.098 155 A CA -0.933 51.046 52.037 -0.097 0.000 0.737 155 A CB 0.726 19.705 19.000 -0.036 0.000 1.312 155 A HN 0.675 nan 8.150 nan 0.000 0.414 156 F N 0.461 120.422 119.950 0.018 0.000 2.389 156 F HA 0.516 5.043 4.527 -0.001 0.000 0.337 156 F C 0.470 176.254 175.800 -0.027 0.000 1.112 156 F CA 0.156 58.166 58.000 0.017 0.000 1.192 156 F CB 0.897 40.048 39.000 0.251 0.000 1.185 156 F HN 0.335 nan 8.300 nan 0.000 0.552 157 L N 1.232 122.527 121.223 0.120 0.000 2.334 157 L HA 0.504 4.842 4.340 -0.002 0.000 0.270 157 L C 0.832 177.791 176.870 0.148 0.000 1.018 157 L CA -0.983 53.838 54.840 -0.031 0.000 0.811 157 L CB 1.530 43.360 42.059 -0.382 0.000 1.271 157 L HN 0.735 nan 8.230 nan 0.000 0.443 158 G N 2.877 111.768 108.800 0.152 0.000 3.316 158 G HA2 0.468 4.427 3.960 -0.002 0.000 0.255 158 G HA3 0.468 4.427 3.960 -0.002 0.000 0.255 158 G C -0.239 174.808 174.900 0.246 0.000 0.880 158 G CA 0.074 45.335 45.100 0.267 0.000 1.956 158 G HN 0.341 nan 8.290 nan 0.000 0.634 159 I N -0.119 120.531 120.570 0.132 0.000 2.656 159 I HA 0.557 4.726 4.170 -0.002 0.000 0.292 159 I C -0.465 175.697 176.117 0.076 0.000 1.144 159 I CA -0.654 60.710 61.300 0.105 0.000 1.038 159 I CB 2.978 40.975 38.000 -0.004 0.000 1.244 159 I HN 0.084 nan 8.210 nan 0.000 0.420 160 T N 2.435 117.065 114.554 0.126 0.000 2.885 160 T HA 0.258 4.607 4.350 -0.002 0.000 0.322 160 T C -1.720 172.868 174.700 -0.186 0.000 1.387 160 T CA -0.585 61.505 62.100 -0.016 0.000 1.041 160 T CB 1.393 70.148 68.868 -0.188 0.000 1.287 160 T HN 0.794 nan 8.240 nan 0.000 0.491 161 D N 2.305 122.385 120.400 -0.534 0.000 3.008 161 D HA 0.230 4.868 4.640 -0.002 0.000 0.312 161 D C 0.713 176.808 176.300 -0.341 0.000 1.361 161 D CA -0.333 53.295 54.000 -0.620 0.000 0.858 161 D CB 0.426 40.493 40.800 -1.222 0.000 1.098 161 D HN 0.674 nan 8.370 nan 0.000 0.482 162 E N -0.102 119.973 120.200 -0.209 0.000 2.047 162 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 162 E C 1.920 178.464 176.600 -0.093 0.000 0.987 162 E CA 1.019 57.342 56.400 -0.127 0.000 0.799 162 E CB 0.317 29.974 29.700 -0.072 0.000 0.752 162 E HN 0.126 nan 8.360 nan 0.000 0.449 163 V N 0.861 120.728 119.914 -0.077 0.000 2.216 163 V HA -0.166 3.953 4.120 -0.002 0.000 0.243 163 V C 1.143 177.201 176.094 -0.060 0.000 1.044 163 V CA 1.646 63.915 62.300 -0.052 0.000 0.995 163 V CB -0.408 31.394 31.823 -0.035 0.000 0.633 163 V HN 0.204 nan 8.190 nan 0.000 0.446 164 T N 0.610 115.117 114.554 -0.078 0.000 2.791 164 T HA 0.382 4.730 4.350 -0.002 0.000 0.288 164 T C -0.458 174.172 174.700 -0.116 0.000 0.999 164 T CA -0.299 61.758 62.100 -0.072 0.000 0.952 164 T CB 1.495 70.334 68.868 -0.049 0.000 0.938 164 T HN 0.396 nan 8.240 nan 0.000 0.444 165 E N 2.060 122.201 120.200 -0.098 0.000 2.480 165 E HA 0.330 4.679 4.350 -0.002 0.000 0.258 165 E C 1.384 177.918 176.600 -0.109 0.000 0.984 165 E CA 1.508 57.837 56.400 -0.118 0.000 0.930 165 E CB -0.368 29.306 29.700 -0.044 0.000 0.936 165 E HN 0.888 nan 8.360 nan 0.000 0.466 166 G N 3.757 112.457 108.800 -0.166 0.000 2.241 166 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.244 166 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.244 166 G C 0.242 175.131 174.900 -0.018 0.000 0.998 166 G CA 0.323 45.388 45.100 -0.058 0.000 0.621 166 G HN 0.622 nan 8.290 nan 0.000 0.519 167 Q N 0.455 120.194 119.800 -0.100 0.000 2.509 167 Q HA 0.624 4.963 4.340 -0.002 0.000 0.236 167 Q C -0.725 175.232 176.000 -0.071 0.000 1.073 167 Q CA -0.909 54.882 55.803 -0.021 0.000 0.867 167 Q CB -0.087 28.638 28.738 -0.021 0.000 1.181 167 Q HN 0.206 nan 8.270 nan 0.000 0.526 168 F N 3.409 123.379 119.950 0.032 0.000 2.504 168 F HA 0.232 4.758 4.527 -0.002 0.000 0.369 168 F C 0.432 176.192 175.800 -0.066 0.000 1.082 168 F CA 0.215 58.232 58.000 0.028 0.000 1.216 168 F CB 0.632 39.725 39.000 0.156 0.000 1.108 168 F HN 0.375 nan 8.300 nan 0.000 0.554 169 M N 3.477 123.106 119.600 0.049 0.000 2.602 169 M HA 0.341 4.820 4.480 -0.002 0.000 0.312 169 M C -0.906 175.373 176.300 -0.035 0.000 1.181 169 M CA -1.039 54.237 55.300 -0.040 0.000 0.910 169 M CB 1.636 34.244 32.600 0.013 0.000 1.723 169 M HN 0.335 nan 8.290 nan 0.000 0.459 170 Y N 0.047 120.426 120.300 0.133 0.000 2.304 170 Y HA 0.196 4.744 4.550 -0.003 0.000 0.327 170 Y C 1.631 177.591 175.900 0.100 0.000 1.209 170 Y CA -0.476 57.694 58.100 0.115 0.000 1.299 170 Y CB 0.354 38.875 38.460 0.102 0.000 1.249 170 Y HN 0.515 nan 8.280 nan 0.000 0.519 171 V N -1.404 118.677 119.914 0.278 0.000 2.720 171 V HA -0.177 3.942 4.120 -0.002 0.000 0.256 171 V C 1.155 177.330 176.094 0.135 0.000 1.082 171 V CA 2.007 64.420 62.300 0.188 0.000 1.101 171 V CB -1.463 30.465 31.823 0.174 0.000 0.693 171 V HN 0.920 nan 8.190 nan 0.000 0.479 172 T N -1.766 112.881 114.554 0.154 0.000 3.107 172 T HA 0.534 4.882 4.350 -0.002 0.000 0.249 172 T C 1.002 175.773 174.700 0.119 0.000 1.096 172 T CA 0.455 62.611 62.100 0.093 0.000 1.012 172 T CB -0.313 68.578 68.868 0.038 0.000 0.977 172 T HN 1.718 nan 8.240 nan 0.000 0.527 173 G N -0.350 108.558 108.800 0.179 0.000 2.712 173 G HA2 0.453 4.411 3.960 -0.002 0.000 0.686 173 G HA3 0.453 4.411 3.960 -0.002 0.000 0.686 173 G C -0.012 175.038 174.900 0.250 0.000 1.181 173 G CA -0.635 44.565 45.100 0.166 0.000 0.762 173 G HN 1.765 nan 8.290 nan 0.000 0.641 174 G N 0.195 109.109 108.800 0.190 0.000 2.675 174 G HA2 0.315 4.273 3.960 -0.002 0.000 0.686 174 G HA3 0.315 4.273 3.960 -0.002 0.000 0.686 174 G C -0.152 174.825 174.900 0.129 0.000 1.215 174 G CA 0.131 45.355 45.100 0.207 0.000 0.777 174 G HN 1.181 nan 8.290 nan 0.000 0.638 175 R N -0.160 120.390 120.500 0.083 0.000 2.594 175 R HA 0.415 4.754 4.340 -0.002 0.000 0.272 175 R C 0.855 177.105 176.300 -0.083 0.000 1.074 175 R CA -0.770 55.332 56.100 0.004 0.000 1.105 175 R CB 0.697 31.029 30.300 0.052 0.000 1.008 175 R HN 0.629 nan 8.270 nan 0.000 0.472 176 L N 2.711 123.813 121.223 -0.202 0.000 2.540 176 L HA -0.070 4.268 4.340 -0.002 0.000 0.276 176 L C 1.022 177.937 176.870 0.076 0.000 1.212 176 L CA 1.096 55.791 54.840 -0.242 0.000 0.893 176 L CB 0.769 42.819 42.059 -0.014 0.000 1.138 176 L HN 0.889 nan 8.230 nan 0.000 0.491 177 T N 2.417 117.128 114.554 0.262 0.000 3.535 177 T HA 0.102 4.451 4.350 -0.002 0.000 0.223 177 T C 0.434 175.257 174.700 0.205 0.000 0.933 177 T CA 0.142 62.391 62.100 0.248 0.000 1.445 177 T CB -0.740 68.307 68.868 0.297 0.000 1.286 177 T HN 0.392 nan 8.240 nan 0.000 0.436 178 Y N 3.653 124.046 120.300 0.154 0.000 2.411 178 Y HA 0.448 4.996 4.550 -0.003 0.000 0.333 178 Y C -0.179 175.626 175.900 -0.158 0.000 1.186 178 Y CA -0.309 57.798 58.100 0.012 0.000 1.381 178 Y CB 0.466 38.955 38.460 0.048 0.000 1.273 178 Y HN 0.681 nan 8.280 nan 0.000 0.546 179 S N 3.578 118.457 115.700 -1.367 0.000 2.556 179 S HA 0.355 4.824 4.470 -0.002 0.000 0.271 179 S C -1.182 172.088 174.600 -2.216 0.000 1.135 179 S CA -1.121 55.846 58.200 -2.055 0.000 0.858 179 S CB 1.670 64.206 63.200 -1.106 0.000 1.114 179 S HN 0.719 nan 8.310 nan 0.000 0.468 180 N N 0.291 117.347 118.700 -2.739 0.000 2.610 180 N HA 0.317 5.056 4.740 -0.002 0.000 0.307 180 N C -1.536 173.361 175.510 -1.021 0.000 1.813 180 N CA -0.558 51.562 53.050 -1.551 0.000 0.901 180 N CB 0.100 37.854 38.487 -1.221 0.000 1.354 180 N HN 0.724 nan 8.380 nan 0.000 0.491 181 W N 1.741 122.659 121.300 -0.636 0.000 2.170 181 W HA 0.186 4.844 4.660 -0.003 0.000 0.342 181 W C 1.137 177.551 176.519 -0.176 0.000 1.294 181 W CA -0.434 56.750 57.345 -0.268 0.000 1.246 181 W CB 0.762 30.088 29.460 -0.222 0.000 1.156 181 W HN -0.089 nan 8.180 nan 0.000 0.572 182 K N 1.653 122.184 120.400 0.219 0.000 2.318 182 K HA 0.188 4.507 4.320 -0.002 0.000 0.243 182 K C 0.021 176.662 176.600 0.068 0.000 1.047 182 K CA -0.859 55.486 56.287 0.097 0.000 0.937 182 K CB 0.307 32.862 32.500 0.092 0.000 1.225 182 K HN 0.328 nan 8.250 nan 0.000 0.506 183 K N 1.205 121.619 120.400 0.023 0.000 2.298 183 K HA 0.052 4.370 4.320 -0.002 0.000 0.280 183 K C -0.588 176.004 176.600 -0.013 0.000 1.032 183 K CA -0.273 56.012 56.287 -0.003 0.000 0.958 183 K CB 0.730 33.223 32.500 -0.012 0.000 0.978 183 K HN 0.558 nan 8.250 nan 0.000 0.472 184 D N 0.259 120.637 120.400 -0.037 0.000 3.006 184 D HA -0.126 4.513 4.640 -0.002 0.000 0.205 184 D C -0.712 175.548 176.300 -0.067 0.000 1.075 184 D CA 1.244 55.213 54.000 -0.051 0.000 1.000 184 D CB -0.331 40.442 40.800 -0.045 0.000 1.097 184 D HN 0.635 nan 8.370 nan 0.000 0.426 185 Q N 0.251 120.007 119.800 -0.074 0.000 2.342 185 Q HA 0.482 4.821 4.340 -0.002 0.000 0.267 185 Q C -2.343 173.360 176.000 -0.495 0.000 1.038 185 Q CA -1.517 54.208 55.803 -0.130 0.000 0.832 185 Q CB 2.220 31.023 28.738 0.109 0.000 1.323 185 Q HN 0.088 nan 8.270 nan 0.000 0.448 186 P HA 0.154 nan 4.420 nan 0.000 0.284 186 P C -0.468 176.717 177.300 -0.192 0.000 1.253 186 P CA -0.207 62.577 63.100 -0.528 0.000 0.800 186 P CB 1.030 32.285 31.700 -0.742 0.000 0.961 187 D N -0.342 120.042 120.400 -0.028 0.000 2.469 187 D HA 0.014 4.653 4.640 -0.002 0.000 0.213 187 D C 0.301 176.689 176.300 0.145 0.000 1.135 187 D CA -0.204 53.820 54.000 0.040 0.000 0.834 187 D CB -0.704 40.116 40.800 0.033 0.000 1.009 187 D HN 0.252 nan 8.370 nan 0.000 0.507 188 D N -0.193 120.315 120.400 0.180 0.000 2.701 188 D HA -0.242 4.396 4.640 -0.002 0.000 0.235 188 D C -0.752 175.760 176.300 0.353 0.000 1.155 188 D CA 0.395 54.531 54.000 0.227 0.000 0.649 188 D CB -1.270 39.648 40.800 0.197 0.000 1.050 188 D HN 0.397 nan 8.370 nan 0.000 0.425 189 W N 0.005 121.396 121.300 0.152 0.000 2.274 189 W HA 0.203 4.863 4.660 0.000 0.000 0.345 189 W C 0.370 176.968 176.519 0.132 0.000 1.265 189 W CA 0.125 57.571 57.345 0.169 0.000 1.293 189 W CB 0.080 29.618 29.460 0.130 0.000 1.175 189 W HN 0.187 nan 8.180 nan 0.000 0.577 190 Y N 1.751 121.713 120.300 -0.564 0.000 2.526 190 Y HA 0.201 4.750 4.550 -0.002 0.000 0.265 190 Y C 2.270 177.271 175.900 -1.499 0.000 1.092 190 Y CA 0.872 58.467 58.100 -0.843 0.000 1.277 190 Y CB -0.252 37.994 38.460 -0.357 0.000 1.228 190 Y HN 0.603 nan 8.280 nan 0.000 0.507 191 G N -0.278 107.598 108.800 -1.540 0.000 2.916 191 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.205 191 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.205 191 G C 0.860 174.962 174.900 -1.331 0.000 1.163 191 G CA 0.769 45.214 45.100 -1.091 0.000 0.821 191 G HN 0.603 nan 8.290 nan 0.000 0.515 192 H N -1.583 116.630 119.070 -1.429 0.000 2.491 192 H HA 0.218 4.773 4.556 -0.003 0.000 0.290 192 H C 1.990 177.133 175.328 -0.308 0.000 1.050 192 H CA 0.033 55.623 56.048 -0.762 0.000 1.309 192 H CB -0.493 28.983 29.762 -0.476 0.000 1.392 192 H HN 0.317 nan 8.280 nan 0.000 0.554 193 G N 0.016 108.687 108.800 -0.216 0.000 2.149 193 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.235 193 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.235 193 G C 0.556 175.505 174.900 0.080 0.000 1.018 193 G CA 0.475 45.549 45.100 -0.043 0.000 0.728 193 G HN 0.499 nan 8.290 nan 0.000 0.508 194 L N -0.243 121.136 121.223 0.261 0.000 2.781 194 L HA 0.539 4.878 4.340 -0.002 0.000 0.245 194 L C 1.399 178.315 176.870 0.077 0.000 1.118 194 L CA 0.437 55.340 54.840 0.105 0.000 0.918 194 L CB 0.522 42.553 42.059 -0.045 0.000 1.246 194 L HN 1.211 nan 8.230 nan 0.000 0.526 195 G N -0.086 108.795 108.800 0.134 0.000 3.039 195 G HA2 0.304 4.262 3.960 -0.002 0.000 0.686 195 G HA3 0.304 4.262 3.960 -0.002 0.000 0.686 195 G C 0.108 175.034 174.900 0.045 0.000 1.066 195 G CA -0.487 44.652 45.100 0.065 0.000 0.774 195 G HN 0.647 nan 8.290 nan 0.000 0.591 196 G N 0.282 109.062 108.800 -0.032 0.000 2.725 196 G HA2 0.484 4.443 3.960 -0.002 0.000 0.220 196 G HA3 0.484 4.443 3.960 -0.002 0.000 0.220 196 G C 1.229 175.630 174.900 -0.831 0.000 1.357 196 G CA 0.836 45.790 45.100 -0.244 0.000 0.866 196 G HN 2.455 nan 8.290 nan 0.000 0.548 197 G N -1.202 107.021 108.800 -0.963 0.000 3.365 197 G HA2 0.607 4.566 3.960 -0.002 0.000 0.185 197 G HA3 0.607 4.566 3.960 -0.002 0.000 0.185 197 G C -0.276 174.521 174.900 -0.171 0.000 1.565 197 G CA 0.433 44.989 45.100 -0.907 0.000 0.984 197 G HN 0.824 nan 8.290 nan 0.000 0.604 198 E N 0.623 120.784 120.200 -0.064 0.000 2.235 198 E HA 0.275 4.624 4.350 -0.002 0.000 0.252 198 E C -1.125 175.493 176.600 0.031 0.000 0.886 198 E CA -0.398 56.015 56.400 0.022 0.000 0.767 198 E CB 1.979 31.775 29.700 0.160 0.000 1.205 198 E HN 0.259 nan 8.360 nan 0.000 0.421 199 D N 1.022 121.401 120.400 -0.035 0.000 2.398 199 D HA 0.111 4.750 4.640 -0.002 0.000 0.210 199 D C 0.047 176.314 176.300 -0.056 0.000 1.094 199 D CA 0.143 54.085 54.000 -0.096 0.000 0.839 199 D CB 0.416 41.123 40.800 -0.156 0.000 0.963 199 D HN 0.241 nan 8.370 nan 0.000 0.506 200 c N 0.117 118.729 118.600 0.021 0.000 2.505 200 c HA 0.696 5.265 4.570 -0.002 0.000 0.358 200 c C 0.000 174.180 174.090 0.149 0.000 1.226 200 c CA -0.681 55.626 56.329 -0.037 0.000 1.900 200 c CB 2.231 44.660 42.510 -0.133 0.000 2.306 200 c HN -0.084 nan 8.230 nan 0.000 0.512 201 V N 1.792 121.728 119.914 0.038 0.000 2.487 201 V HA 0.637 4.756 4.120 -0.002 0.000 0.298 201 V C 0.021 175.989 176.094 -0.211 0.000 1.028 201 V CA -0.248 62.000 62.300 -0.086 0.000 0.860 201 V CB 1.671 33.302 31.823 -0.320 0.000 0.991 201 V HN 1.044 nan 8.190 nan 0.000 0.427 202 T N 2.057 116.439 114.554 -0.287 0.000 2.856 202 T HA 0.705 5.053 4.350 -0.002 0.000 0.283 202 T C -0.473 174.024 174.700 -0.339 0.000 1.008 202 T CA -0.497 61.361 62.100 -0.402 0.000 0.997 202 T CB 2.011 70.495 68.868 -0.639 0.000 0.992 202 T HN 0.575 nan 8.240 nan 0.000 0.454 203 I N 4.499 124.876 120.570 -0.321 0.000 2.291 203 I HA 0.367 4.536 4.170 -0.002 0.000 0.290 203 I C 0.222 176.261 176.117 -0.129 0.000 1.050 203 I CA -0.938 60.229 61.300 -0.220 0.000 1.245 203 I CB 0.197 38.062 38.000 -0.225 0.000 1.405 203 I HN 0.692 nan 8.210 nan 0.000 0.478 204 V N 3.370 123.242 119.914 -0.070 0.000 3.185 204 V HA 0.125 4.243 4.120 -0.002 0.000 0.305 204 V C 0.976 177.060 176.094 -0.015 0.000 1.090 204 V CA -0.196 62.080 62.300 -0.041 0.000 1.107 204 V CB 0.533 32.349 31.823 -0.012 0.000 1.061 204 V HN 0.721 nan 8.190 nan 0.000 0.480 205 D N 2.098 122.495 120.400 -0.006 0.000 2.191 205 D HA -0.237 4.401 4.640 -0.002 0.000 0.195 205 D C 1.775 178.079 176.300 0.006 0.000 1.003 205 D CA 2.213 56.214 54.000 0.002 0.000 0.867 205 D CB -0.392 40.413 40.800 0.008 0.000 0.926 205 D HN 0.951 nan 8.370 nan 0.000 0.450 206 N N -0.557 118.149 118.700 0.011 0.000 2.453 206 N HA -0.032 4.706 4.740 -0.002 0.000 0.183 206 N C 1.541 177.064 175.510 0.023 0.000 1.041 206 N CA 1.503 54.562 53.050 0.015 0.000 0.900 206 N CB -0.136 38.360 38.487 0.016 0.000 0.961 206 N HN 0.311 nan 8.380 nan 0.000 0.443 207 G N -0.697 108.122 108.800 0.032 0.000 2.284 207 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.216 207 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.216 207 G C -0.114 174.857 174.900 0.118 0.000 1.009 207 G CA 0.103 45.237 45.100 0.057 0.000 0.625 207 G HN 0.302 nan 8.290 nan 0.000 0.501 208 L N 0.299 121.579 121.223 0.093 0.000 2.472 208 L HA 0.495 4.833 4.340 -0.002 0.000 0.260 208 L C 0.643 177.666 176.870 0.255 0.000 1.209 208 L CA -0.723 54.187 54.840 0.117 0.000 0.817 208 L CB 0.241 42.333 42.059 0.054 0.000 1.106 208 L HN 0.197 nan 8.230 nan 0.000 0.479 209 W N 1.103 122.302 121.300 -0.168 0.000 2.449 209 W HA 0.412 5.072 4.660 -0.001 0.000 0.331 209 W C -0.061 176.465 176.519 0.011 0.000 1.119 209 W CA -0.837 56.358 57.345 -0.249 0.000 1.240 209 W CB 0.510 29.522 29.460 -0.746 0.000 1.251 209 W HN 0.333 nan 8.180 nan 0.000 0.576 210 N N 1.750 120.602 118.700 0.254 0.000 2.425 210 N HA 0.148 4.887 4.740 -0.002 0.000 0.289 210 N C -1.373 174.294 175.510 0.262 0.000 1.074 210 N CA -0.498 52.727 53.050 0.292 0.000 0.905 210 N CB 1.173 39.739 38.487 0.132 0.000 1.586 210 N HN 0.318 nan 8.380 nan 0.000 0.490 211 D N 2.506 123.123 120.400 0.361 0.000 2.372 211 D HA 0.351 4.990 4.640 -0.002 0.000 0.243 211 D C -0.261 176.148 176.300 0.182 0.000 1.121 211 D CA -0.000 54.181 54.000 0.303 0.000 0.898 211 D CB 1.138 42.172 40.800 0.390 0.000 1.202 211 D HN 0.443 nan 8.370 nan 0.000 0.428 212 I N -0.484 120.163 120.570 0.130 0.000 3.195 212 I HA 0.278 4.447 4.170 -0.002 0.000 0.313 212 I C -0.882 175.261 176.117 0.043 0.000 1.237 212 I CA -0.783 60.561 61.300 0.073 0.000 0.963 212 I CB 2.183 40.150 38.000 -0.054 0.000 1.278 212 I HN 0.423 nan 8.210 nan 0.000 0.460 213 S N 1.937 117.604 115.700 -0.056 0.000 2.549 213 S HA 0.116 4.584 4.470 -0.002 0.000 0.283 213 S C 0.924 175.565 174.600 0.069 0.000 1.320 213 S CA -0.300 57.803 58.200 -0.161 0.000 1.058 213 S CB 0.125 63.030 63.200 -0.491 0.000 0.882 213 S HN 0.712 nan 8.310 nan 0.000 0.498 214 c N 4.276 122.886 118.600 0.016 0.000 2.511 214 c HA 0.094 4.662 4.570 -0.002 0.000 0.277 214 c C 2.117 176.255 174.090 0.080 0.000 1.451 214 c CA -0.069 56.279 56.329 0.032 0.000 1.735 214 c CB -1.717 40.738 42.510 -0.091 0.000 1.704 214 c HN 0.854 nan 8.230 nan 0.000 0.571 215 Q N 0.494 120.338 119.800 0.073 0.000 2.392 215 Q HA 0.239 4.578 4.340 -0.002 0.000 0.219 215 Q C 1.156 177.228 176.000 0.120 0.000 0.895 215 Q CA 0.067 55.907 55.803 0.061 0.000 0.929 215 Q CB 0.173 28.907 28.738 -0.007 0.000 1.077 215 Q HN 0.633 nan 8.270 nan 0.000 0.532 216 A N 1.103 124.033 122.820 0.184 0.000 2.406 216 A HA 0.267 4.586 4.320 -0.002 0.000 0.243 216 A C -0.039 177.685 177.584 0.234 0.000 1.082 216 A CA -0.093 52.040 52.037 0.160 0.000 0.786 216 A CB 0.549 19.671 19.000 0.202 0.000 1.029 216 A HN 0.078 nan 8.150 nan 0.000 0.495 217 S N 1.596 117.276 115.700 -0.034 0.000 2.438 217 S HA 0.517 4.986 4.470 -0.002 0.000 0.293 217 S C -0.410 173.941 174.600 -0.415 0.000 1.141 217 S CA -0.414 57.770 58.200 -0.026 0.000 1.080 217 S CB 0.076 63.262 63.200 -0.025 0.000 0.978 217 S HN 0.694 nan 8.310 nan 0.000 0.479 218 H N 0.589 119.714 119.070 0.090 0.000 2.894 218 H HA 0.340 4.895 4.556 -0.003 0.000 0.368 218 H C -0.121 175.227 175.328 0.034 0.000 1.181 218 H CA -0.678 55.287 56.048 -0.139 0.000 1.146 218 H CB 1.280 30.614 29.762 -0.714 0.000 1.839 218 H HN 0.379 nan 8.280 nan 0.000 0.557 219 T N 1.381 115.997 114.554 0.104 0.000 2.928 219 T HA 0.214 4.563 4.350 -0.002 0.000 0.305 219 T C 0.446 175.227 174.700 0.134 0.000 1.035 219 T CA -0.203 61.958 62.100 0.100 0.000 1.145 219 T CB 0.130 69.041 68.868 0.072 0.000 0.963 219 T HN 0.559 nan 8.240 nan 0.000 0.545 220 A N 3.700 126.580 122.820 0.101 0.000 2.302 220 A HA 0.562 4.881 4.320 -0.002 0.000 0.295 220 A C -0.255 177.340 177.584 0.019 0.000 1.235 220 A CA -0.529 51.556 52.037 0.081 0.000 0.876 220 A CB 0.195 19.223 19.000 0.047 0.000 1.133 220 A HN 0.681 nan 8.150 nan 0.000 0.533 221 V N 2.820 122.750 119.914 0.026 0.000 2.577 221 V HA 0.337 4.456 4.120 -0.002 0.000 0.303 221 V C -0.262 175.831 176.094 -0.001 0.000 1.042 221 V CA -0.633 61.667 62.300 0.000 0.000 0.872 221 V CB 1.247 33.066 31.823 -0.006 0.000 0.998 221 V HN 1.028 nan 8.190 nan 0.000 0.423 222 c N 3.799 122.380 118.600 -0.031 0.000 2.454 222 c HA 0.817 5.385 4.570 -0.002 0.000 0.336 222 c C 0.129 174.091 174.090 -0.215 0.000 1.189 222 c CA -0.722 55.513 56.329 -0.156 0.000 1.877 222 c CB 1.256 43.638 42.510 -0.214 0.000 2.348 222 c HN 1.029 nan 8.230 nan 0.000 0.508 223 E N 0.556 120.499 120.200 -0.427 0.000 2.277 223 E HA 0.785 5.134 4.350 -0.002 0.000 0.266 223 E C -1.832 174.267 176.600 -0.834 0.000 0.901 223 E CA -0.419 55.706 56.400 -0.458 0.000 0.782 223 E CB 1.378 30.944 29.700 -0.223 0.000 1.228 223 E HN 0.504 nan 8.360 nan 0.000 0.424 224 F N 0.538 120.350 119.950 -0.230 0.000 2.576 224 F HA 0.431 4.957 4.527 -0.003 0.000 0.313 224 F C -2.251 173.498 175.800 -0.085 0.000 1.078 224 F CA -2.459 55.491 58.000 -0.083 0.000 0.921 224 F CB 1.849 40.874 39.000 0.042 0.000 1.232 224 F HN 0.343 nan 8.300 nan 0.000 0.459 225 P HA 0.090 nan 4.420 nan 0.000 0.270 225 P C -0.593 176.734 177.300 0.044 0.000 1.221 225 P CA -0.035 63.085 63.100 0.034 0.000 0.788 225 P CB 0.423 32.150 31.700 0.044 0.000 0.904 226 A N 0.000 122.825 122.820 0.008 0.000 2.254 226 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 226 A CA 0.000 52.042 52.037 0.008 0.000 0.836 226 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486