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 1kwv_1_A DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA 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 1.576 122.146 120.570 -0.001 0.000 2.208 74 I HA -0.183 3.988 4.170 0.002 0.000 0.245 74 I C 2.028 178.144 176.117 -0.002 0.000 1.097 74 I CA 2.414 63.713 61.300 -0.002 0.000 1.363 74 I CB -0.091 37.908 38.000 -0.001 0.000 1.051 74 I HN 0.860 nan 8.210 nan 0.000 0.413 75 E N -0.727 119.472 120.200 -0.002 0.000 2.150 75 E HA -0.171 4.180 4.350 0.002 0.000 0.193 75 E C 2.279 178.878 176.600 -0.002 0.000 0.985 75 E CA 1.376 57.775 56.400 -0.002 0.000 0.814 75 E CB -0.157 29.542 29.700 -0.002 0.000 0.752 75 E HN 0.366 nan 8.360 nan 0.000 0.466 76 V N 1.676 121.589 119.914 -0.002 0.000 2.358 76 V HA -0.262 3.859 4.120 0.002 0.000 0.246 76 V C 2.068 178.161 176.094 -0.002 0.000 1.047 76 V CA 1.768 64.066 62.300 -0.002 0.000 1.035 76 V CB -0.341 31.481 31.823 -0.002 0.000 0.658 76 V HN 0.191 nan 8.190 nan 0.000 0.452 77 K N -0.299 120.100 120.400 -0.002 0.000 2.097 77 K HA -0.090 4.232 4.320 0.002 0.000 0.206 77 K C 2.117 178.715 176.600 -0.002 0.000 1.049 77 K CA 1.192 57.477 56.287 -0.002 0.000 0.933 77 K CB -0.261 32.237 32.500 -0.002 0.000 0.717 77 K HN 0.346 nan 8.250 nan 0.000 0.442 78 L N 0.451 121.672 121.223 -0.002 0.000 2.056 78 L HA -0.175 4.166 4.340 0.002 0.000 0.207 78 L C 2.534 179.403 176.870 -0.002 0.000 1.078 78 L CA 1.042 55.880 54.840 -0.002 0.000 0.749 78 L CB -0.430 41.628 42.059 -0.002 0.000 0.901 78 L HN 0.211 nan 8.230 nan 0.000 0.433 79 A N 0.013 122.832 122.820 -0.002 0.000 1.930 79 A HA -0.245 4.076 4.320 0.002 0.000 0.217 79 A C 1.998 179.580 177.584 -0.003 0.000 1.175 79 A CA 1.992 54.027 52.037 -0.003 0.000 0.627 79 A CB -0.684 18.315 19.000 -0.003 0.000 0.815 79 A HN 0.495 nan 8.150 nan 0.000 0.443 80 N N -0.466 118.232 118.700 -0.003 0.000 2.120 80 N HA -0.171 4.570 4.740 0.002 0.000 0.188 80 N C 1.777 177.284 175.510 -0.003 0.000 1.024 80 N CA 2.002 55.050 53.050 -0.003 0.000 0.852 80 N CB -0.369 38.116 38.487 -0.003 0.000 1.003 80 N HN 0.494 nan 8.380 nan 0.000 0.424 81 M N 0.358 119.956 119.600 -0.003 0.000 2.108 81 M HA -0.188 4.293 4.480 0.002 0.000 0.261 81 M C 1.586 177.884 176.300 -0.004 0.000 1.066 81 M CA 1.707 57.005 55.300 -0.003 0.000 1.107 81 M CB -0.144 32.454 32.600 -0.003 0.000 1.356 81 M HN 0.228 nan 8.290 nan 0.000 0.406 82 E N 0.187 120.385 120.200 -0.003 0.000 2.058 82 E HA -0.216 4.135 4.350 0.002 0.000 0.194 82 E C 2.004 178.602 176.600 -0.004 0.000 0.997 82 E CA 1.422 57.820 56.400 -0.003 0.000 0.801 82 E CB -0.345 29.353 29.700 -0.003 0.000 0.746 82 E HN 0.685 nan 8.360 nan 0.000 0.450 83 A N 1.589 124.407 122.820 -0.004 0.000 1.933 83 A HA -0.223 4.099 4.320 0.002 0.000 0.218 83 A C 2.017 179.598 177.584 -0.005 0.000 1.175 83 A CA 1.283 53.317 52.037 -0.005 0.000 0.628 83 A CB -0.291 18.706 19.000 -0.005 0.000 0.814 83 A HN 0.102 nan 8.150 nan 0.000 0.444 84 E N -0.124 120.073 120.200 -0.005 0.000 2.072 84 E HA -0.137 4.215 4.350 0.002 0.000 0.191 84 E C 2.028 178.624 176.600 -0.005 0.000 0.985 84 E CA 1.117 57.514 56.400 -0.005 0.000 0.801 84 E CB -0.348 29.350 29.700 -0.005 0.000 0.750 84 E HN 0.733 nan 8.360 nan 0.000 0.452 85 I N 1.480 122.047 120.570 -0.005 0.000 2.179 85 I HA -0.290 3.881 4.170 0.002 0.000 0.242 85 I C 2.017 178.130 176.117 -0.006 0.000 1.088 85 I CA 1.117 62.414 61.300 -0.005 0.000 1.357 85 I CB -0.394 37.603 38.000 -0.004 0.000 1.051 85 I HN 0.107 nan 8.210 nan 0.000 0.409 86 N N -0.118 118.578 118.700 -0.005 0.000 2.149 86 N HA -0.166 4.575 4.740 0.002 0.000 0.188 86 N C 1.659 177.165 175.510 -0.007 0.000 1.019 86 N CA 1.737 54.784 53.050 -0.006 0.000 0.857 86 N CB -0.102 38.382 38.487 -0.006 0.000 0.997 86 N HN 0.309 nan 8.380 nan 0.000 0.426 87 T N 1.189 115.739 114.554 -0.007 0.000 2.821 87 T HA -0.073 4.278 4.350 0.002 0.000 0.267 87 T C 1.820 176.514 174.700 -0.009 0.000 1.046 87 T CA 0.558 62.653 62.100 -0.008 0.000 1.139 87 T CB -0.180 68.683 68.868 -0.008 0.000 0.871 87 T HN 0.063 nan 8.240 nan 0.000 0.454 88 L N 1.200 122.418 121.223 -0.008 0.000 2.056 88 L HA 0.029 4.370 4.340 0.002 0.000 0.207 88 L C 2.246 179.110 176.870 -0.009 0.000 1.078 88 L CA 1.723 56.558 54.840 -0.009 0.000 0.749 88 L CB -0.497 41.557 42.059 -0.008 0.000 0.901 88 L HN 0.124 nan 8.230 nan 0.000 0.433 89 K N -1.322 119.073 120.400 -0.008 0.000 2.057 89 K HA -0.123 4.198 4.320 0.002 0.000 0.207 89 K C 2.086 178.680 176.600 -0.009 0.000 1.049 89 K CA 1.628 57.910 56.287 -0.008 0.000 0.931 89 K CB -0.222 32.275 32.500 -0.007 0.000 0.714 89 K HN 0.254 nan 8.250 nan 0.000 0.440 90 S N 1.038 116.732 115.700 -0.010 0.000 2.383 90 S HA -0.073 4.399 4.470 0.002 0.000 0.227 90 S C 1.675 176.267 174.600 -0.014 0.000 1.026 90 S CA 1.111 59.304 58.200 -0.012 0.000 0.981 90 S CB 0.001 63.194 63.200 -0.012 0.000 0.818 90 S HN 0.270 nan 8.310 nan 0.000 0.472 91 K N 0.672 121.064 120.400 -0.013 0.000 2.103 91 K HA 0.034 4.355 4.320 0.002 0.000 0.204 91 K C 2.003 178.594 176.600 -0.014 0.000 1.052 91 K CA 0.700 56.979 56.287 -0.014 0.000 0.945 91 K CB -0.267 32.225 32.500 -0.013 0.000 0.722 91 K HN 0.175 nan 8.250 nan 0.000 0.443 92 L N 1.962 123.177 121.223 -0.014 0.000 2.141 92 L HA -0.139 4.202 4.340 0.002 0.000 0.209 92 L C 2.212 179.073 176.870 -0.015 0.000 1.094 92 L CA 1.737 56.567 54.840 -0.015 0.000 0.763 92 L CB -0.351 41.699 42.059 -0.016 0.000 0.908 92 L HN 0.179 nan 8.230 nan 0.000 0.437 93 E N -0.632 119.560 120.200 -0.013 0.000 2.106 93 E HA -0.212 4.139 4.350 0.002 0.000 0.192 93 E C 2.195 178.786 176.600 -0.015 0.000 0.984 93 E CA 1.248 57.641 56.400 -0.012 0.000 0.806 93 E CB -0.186 29.508 29.700 -0.010 0.000 0.750 93 E HN 0.599 nan 8.360 nan 0.000 0.458 94 L N 0.501 121.713 121.223 -0.019 0.000 2.046 94 L HA -0.157 4.184 4.340 0.002 0.000 0.208 94 L C 2.675 179.534 176.870 -0.018 0.000 1.077 94 L CA 1.613 56.437 54.840 -0.026 0.000 0.747 94 L CB -0.557 41.484 42.059 -0.029 0.000 0.896 94 L HN 0.221 nan 8.230 nan 0.000 0.432 95 T N -0.493 114.055 114.554 -0.011 0.000 2.720 95 T HA -0.194 4.157 4.350 0.002 0.000 0.268 95 T C 1.601 176.311 174.700 0.016 0.000 1.037 95 T CA 1.872 63.973 62.100 0.002 0.000 1.144 95 T CB -0.430 68.435 68.868 -0.006 0.000 0.864 95 T HN 0.421 nan 8.240 nan 0.000 0.444 96 N N 0.413 119.113 118.700 -0.000 0.000 2.120 96 N HA -0.070 4.671 4.740 0.002 0.000 0.188 96 N C 1.988 177.510 175.510 0.021 0.000 1.024 96 N CA 0.895 53.948 53.050 0.006 0.000 0.852 96 N CB -0.024 38.457 38.487 -0.011 0.000 1.003 96 N HN 0.373 nan 8.380 nan 0.000 0.424 97 K N 0.509 120.907 120.400 -0.002 0.000 2.057 97 K HA -0.118 4.203 4.320 0.002 0.000 0.207 97 K C 1.944 178.535 176.600 -0.015 0.000 1.049 97 K CA 0.776 57.049 56.287 -0.023 0.000 0.931 97 K CB -0.200 32.275 32.500 -0.042 0.000 0.714 97 K HN 0.094 nan 8.250 nan 0.000 0.440 98 L N 1.172 122.394 121.223 -0.001 0.000 2.046 98 L HA -0.189 4.152 4.340 0.002 0.000 0.208 98 L C 2.415 179.320 176.870 0.058 0.000 1.077 98 L CA 1.857 56.715 54.840 0.030 0.000 0.747 98 L CB -0.764 41.305 42.059 0.017 0.000 0.896 98 L HN 0.313 nan 8.230 nan 0.000 0.432 99 H N -0.193 118.854 119.070 -0.039 0.000 2.321 99 H HA -0.131 4.426 4.556 0.002 0.000 0.300 99 H C 1.884 177.117 175.328 -0.159 0.000 1.087 99 H CA 1.718 57.725 56.048 -0.068 0.000 1.319 99 H CB 0.107 29.827 29.762 -0.070 0.000 1.379 99 H HN 0.444 nan 8.280 nan 0.000 0.501 100 A N 0.909 123.597 122.820 -0.220 0.000 1.908 100 A HA -0.193 4.128 4.320 0.002 0.000 0.218 100 A C 2.433 179.700 177.584 -0.528 0.000 1.181 100 A CA 1.445 53.086 52.037 -0.661 0.000 0.627 100 A CB -1.323 17.287 19.000 -0.649 0.000 0.818 100 A HN 0.514 nan 8.150 nan 0.000 0.445 101 F N 1.663 121.389 119.950 -0.373 0.000 2.069 101 F HA -0.194 4.333 4.527 0.001 0.000 0.298 101 F C 2.524 178.176 175.800 -0.247 0.000 1.113 101 F CA 2.047 59.891 58.000 -0.260 0.000 1.214 101 F CB -0.507 38.394 39.000 -0.164 0.000 0.978 101 F HN 0.202 nan 8.300 nan 0.000 0.474 102 S N -0.047 115.532 115.700 -0.202 0.000 2.419 102 S HA -0.144 4.327 4.470 0.002 0.000 0.233 102 S C 1.649 176.048 174.600 -0.334 0.000 1.016 102 S CA 1.180 59.217 58.200 -0.272 0.000 0.974 102 S CB -0.246 62.861 63.200 -0.155 0.000 0.786 102 S HN 0.297 nan 8.310 nan 0.000 0.492 103 M N 0.247 119.594 119.600 -0.422 0.000 2.505 103 M HA 0.257 4.738 4.480 0.002 0.000 0.230 103 M C 1.472 177.647 176.300 -0.208 0.000 1.153 103 M CA 0.228 55.344 55.300 -0.306 0.000 0.997 103 M CB -0.744 31.653 32.600 -0.339 0.000 1.606 103 M HN 0.451 nan 8.290 nan 0.000 0.481 104 G N 1.103 109.725 108.800 -0.296 0.000 2.144 104 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 104 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 104 G C 0.255 175.057 174.900 -0.163 0.000 0.988 104 G CA 0.007 44.980 45.100 -0.213 0.000 0.659 104 G HN 0.454 nan 8.290 nan 0.000 0.522 105 K N 0.941 121.174 120.400 -0.279 0.000 2.416 105 K HA 0.316 4.637 4.320 0.002 0.000 0.283 105 K C 0.287 176.846 176.600 -0.067 0.000 1.037 105 K CA -0.098 56.087 56.287 -0.168 0.000 0.995 105 K CB 0.288 32.540 32.500 -0.414 0.000 0.938 105 K HN 0.005 nan 8.250 nan 0.000 0.475 106 K N 2.021 122.422 120.400 0.002 0.000 2.098 106 K HA 0.164 4.486 4.320 0.002 0.000 0.261 106 K C -0.291 176.333 176.600 0.039 0.000 0.987 106 K CA -0.513 55.787 56.287 0.022 0.000 0.916 106 K CB 1.552 34.069 32.500 0.028 0.000 1.039 106 K HN 0.567 nan 8.250 nan 0.000 0.455 107 S N 0.441 116.170 115.700 0.048 0.000 2.563 107 S HA 0.152 4.623 4.470 0.002 0.000 0.294 107 S C 1.227 175.846 174.600 0.032 0.000 1.279 107 S CA 0.872 59.097 58.200 0.041 0.000 1.069 107 S CB -0.073 63.149 63.200 0.038 0.000 0.828 107 S HN 0.819 nan 8.310 nan 0.000 0.497 108 G N 2.324 111.142 108.800 0.030 0.000 2.180 108 G HA2 -0.248 3.713 3.960 0.002 0.000 0.263 108 G HA3 -0.248 3.713 3.960 0.002 0.000 0.263 108 G C -0.099 174.816 174.900 0.025 0.000 0.989 108 G CA 0.312 45.428 45.100 0.025 0.000 0.692 108 G HN 0.531 nan 8.290 nan 0.000 0.526 109 K N 0.487 120.906 120.400 0.032 0.000 2.259 109 K HA 0.402 4.723 4.320 0.002 0.000 0.249 109 K C 0.648 177.261 176.600 0.021 0.000 0.942 109 K CA -0.749 55.553 56.287 0.024 0.000 0.816 109 K CB 1.887 34.407 32.500 0.033 0.000 1.155 109 K HN 0.559 nan 8.250 nan 0.000 0.428 110 K N 1.197 121.565 120.400 -0.054 0.000 2.180 110 K HA 0.376 4.697 4.320 0.002 0.000 0.251 110 K C -0.143 176.294 176.600 -0.272 0.000 1.014 110 K CA -0.372 55.833 56.287 -0.137 0.000 0.913 110 K CB 0.256 32.606 32.500 -0.250 0.000 1.008 110 K HN 0.461 nan 8.250 nan 0.000 0.490 111 F N -1.217 118.474 119.950 -0.431 0.000 2.577 111 F HA 0.657 5.185 4.527 0.001 0.000 0.318 111 F C -1.377 174.100 175.800 -0.538 0.000 1.065 111 F CA -1.528 56.188 58.000 -0.473 0.000 0.929 111 F CB 1.023 39.939 39.000 -0.139 0.000 1.237 111 F HN 0.275 nan 8.300 nan 0.000 0.468 112 F N 1.616 121.658 119.950 0.154 0.000 2.480 112 F HA 0.788 5.317 4.527 0.002 0.000 0.329 112 F C -0.437 175.464 175.800 0.169 0.000 1.091 112 F CA -1.257 56.777 58.000 0.056 0.000 0.972 112 F CB 2.001 41.020 39.000 0.032 0.000 1.150 112 F HN 0.417 nan 8.300 nan 0.000 0.467 113 V N 0.728 120.828 119.914 0.310 0.000 2.971 113 V HA 0.761 4.882 4.120 0.002 0.000 0.309 113 V C -0.615 175.561 176.094 0.137 0.000 1.130 113 V CA -0.689 61.766 62.300 0.259 0.000 0.964 113 V CB 2.290 34.327 31.823 0.356 0.000 1.029 113 V HN 0.842 nan 8.190 nan 0.000 0.427 114 T N 1.076 115.643 114.554 0.021 0.000 2.894 114 T HA 0.377 4.728 4.350 0.002 0.000 0.309 114 T C -0.058 174.537 174.700 -0.175 0.000 1.208 114 T CA -0.330 61.706 62.100 -0.106 0.000 1.016 114 T CB 1.546 70.261 68.868 -0.255 0.000 1.192 114 T HN 0.896 nan 8.240 nan 0.000 0.491 115 N N 2.014 120.656 118.700 -0.097 0.000 2.230 115 N HA 0.083 4.825 4.740 0.002 0.000 0.202 115 N C 0.425 175.965 175.510 0.052 0.000 1.119 115 N CA 0.021 53.069 53.050 -0.003 0.000 0.851 115 N CB -0.375 38.144 38.487 0.053 0.000 0.990 115 N HN 0.813 nan 8.380 nan 0.000 0.497 116 H N -1.208 117.899 119.070 0.062 0.000 3.211 116 H HA -0.169 4.388 4.556 0.002 0.000 0.240 116 H C -0.582 174.771 175.328 0.042 0.000 1.148 116 H CA 1.178 57.255 56.048 0.048 0.000 1.160 116 H CB -1.599 28.186 29.762 0.039 0.000 1.232 116 H HN 0.612 nan 8.280 nan 0.000 0.321 117 E N 1.115 121.378 120.200 0.106 0.000 2.283 117 E HA 0.339 4.690 4.350 0.002 0.000 0.278 117 E C 0.067 176.713 176.600 0.077 0.000 1.027 117 E CA -0.523 55.928 56.400 0.084 0.000 0.843 117 E CB 0.864 30.604 29.700 0.067 0.000 1.062 117 E HN 0.228 nan 8.360 nan 0.000 0.401 118 R N 4.327 124.865 120.500 0.062 0.000 2.368 118 R HA 0.494 4.836 4.340 0.002 0.000 0.302 118 R C -0.083 176.261 176.300 0.073 0.000 1.002 118 R CA -0.213 55.921 56.100 0.056 0.000 0.929 118 R CB 1.167 31.465 30.300 -0.004 0.000 1.073 118 R HN 0.562 nan 8.270 nan 0.000 0.464 119 M N 0.108 119.791 119.600 0.138 0.000 2.773 119 M HA 0.537 5.019 4.480 0.002 0.000 0.270 119 M C -2.968 173.498 176.300 0.277 0.000 1.238 119 M CA -2.565 52.823 55.300 0.147 0.000 0.832 119 M CB 2.259 34.917 32.600 0.098 0.000 1.672 119 M HN 0.148 nan 8.290 nan 0.000 0.480 120 P HA 0.119 nan 4.420 nan 0.000 0.270 120 P C -0.043 177.290 177.300 0.054 0.000 1.223 120 P CA -0.222 63.007 63.100 0.216 0.000 0.785 120 P CB 0.293 32.058 31.700 0.108 0.000 0.923 121 F N 2.416 122.099 119.950 -0.446 0.000 2.120 121 F HA -0.263 4.265 4.527 0.001 0.000 0.300 121 F C 2.208 177.801 175.800 -0.343 0.000 1.095 121 F CA 2.520 60.024 58.000 -0.826 0.000 1.249 121 F CB -0.877 37.472 39.000 -1.084 0.000 0.995 121 F HN 0.307 nan 8.300 nan 0.000 0.480 122 S N -0.090 115.456 115.700 -0.258 0.000 2.400 122 S HA -0.209 4.263 4.470 0.002 0.000 0.232 122 S C 2.003 176.447 174.600 -0.260 0.000 1.025 122 S CA 1.106 59.145 58.200 -0.269 0.000 0.993 122 S CB -0.552 62.593 63.200 -0.091 0.000 0.808 122 S HN 0.366 nan 8.310 nan 0.000 0.478 123 K N 1.095 121.391 120.400 -0.174 0.000 2.062 123 K HA 0.143 4.464 4.320 0.002 0.000 0.205 123 K C 2.302 178.816 176.600 -0.143 0.000 1.051 123 K CA 1.063 57.282 56.287 -0.113 0.000 0.941 123 K CB -0.974 31.503 32.500 -0.038 0.000 0.719 123 K HN 0.397 nan 8.250 nan 0.000 0.440 124 V N 1.976 121.778 119.914 -0.186 0.000 2.343 124 V HA -0.212 3.909 4.120 0.002 0.000 0.247 124 V C 2.528 178.466 176.094 -0.260 0.000 1.051 124 V CA 1.585 63.789 62.300 -0.160 0.000 1.036 124 V CB -0.405 31.359 31.823 -0.099 0.000 0.654 124 V HN 0.321 nan 8.190 nan 0.000 0.451 125 K N -0.035 120.082 120.400 -0.471 0.000 2.026 125 K HA -0.186 4.136 4.320 0.002 0.000 0.208 125 K C 2.279 178.733 176.600 -0.244 0.000 1.048 125 K CA 1.580 57.602 56.287 -0.441 0.000 0.929 125 K CB -0.333 31.788 32.500 -0.631 0.000 0.713 125 K HN 0.456 nan 8.250 nan 0.000 0.439 126 A N 1.227 123.925 122.820 -0.203 0.000 1.902 126 A HA -0.169 4.153 4.320 0.002 0.000 0.217 126 A C 2.009 179.542 177.584 -0.085 0.000 1.181 126 A CA 1.193 53.158 52.037 -0.121 0.000 0.623 126 A CB -0.580 18.362 19.000 -0.097 0.000 0.818 126 A HN 0.316 nan 8.150 nan 0.000 0.443 127 L N 0.117 121.292 121.223 -0.081 0.000 1.976 127 L HA -0.180 4.161 4.340 0.002 0.000 0.209 127 L C 2.545 179.396 176.870 -0.032 0.000 1.071 127 L CA 2.342 57.158 54.840 -0.040 0.000 0.746 127 L CB -1.176 40.868 42.059 -0.025 0.000 0.890 127 L HN 0.489 nan 8.230 nan 0.000 0.432 128 c N -1.190 117.369 118.600 -0.069 0.000 2.413 128 c HA -0.170 4.401 4.570 0.002 0.000 0.276 128 c C 3.197 177.240 174.090 -0.079 0.000 1.248 128 c CA 1.217 57.490 56.329 -0.093 0.000 1.742 128 c CB -1.301 41.101 42.510 -0.180 0.000 2.017 128 c HN 0.756 nan 8.230 nan 0.000 0.481 129 S N 0.201 115.849 115.700 -0.086 0.000 2.370 129 S HA -0.250 4.221 4.470 0.002 0.000 0.226 129 S C 1.968 176.557 174.600 -0.019 0.000 1.033 129 S CA 2.006 60.169 58.200 -0.062 0.000 1.011 129 S CB -0.459 62.698 63.200 -0.071 0.000 0.852 129 S HN 0.757 nan 8.310 nan 0.000 0.457 130 E N 0.033 120.226 120.200 -0.011 0.000 2.153 130 E HA -0.093 4.258 4.350 0.002 0.000 0.194 130 E C 1.532 178.156 176.600 0.040 0.000 0.988 130 E CA 0.996 57.401 56.400 0.008 0.000 0.811 130 E CB -0.119 29.583 29.700 0.003 0.000 0.746 130 E HN 0.571 nan 8.360 nan 0.000 0.466 131 L N 0.024 121.295 121.223 0.081 0.000 2.591 131 L HA 0.193 4.535 4.340 0.002 0.000 0.228 131 L C 0.439 177.459 176.870 0.250 0.000 1.133 131 L CA 0.058 54.999 54.840 0.169 0.000 0.880 131 L CB -0.066 42.170 42.059 0.294 0.000 1.033 131 L HN 0.097 nan 8.230 nan 0.000 0.450 132 R N -0.160 120.422 120.500 0.137 0.000 3.532 132 R HA -0.143 4.198 4.340 0.002 0.000 0.284 132 R C 0.382 176.755 176.300 0.123 0.000 1.140 132 R CA 0.341 56.510 56.100 0.116 0.000 0.768 132 R CB -2.177 28.193 30.300 0.117 0.000 1.252 132 R HN 0.539 nan 8.270 nan 0.000 0.454 133 G N -0.807 107.954 108.800 -0.066 0.000 3.243 133 G HA2 0.789 4.750 3.960 0.002 0.000 0.248 133 G HA3 0.789 4.750 3.960 0.002 0.000 0.248 133 G C -0.337 174.355 174.900 -0.347 0.000 1.267 133 G CA 0.295 45.095 45.100 -0.499 0.000 0.906 133 G HN 0.227 nan 8.290 nan 0.000 0.592 134 T N -3.599 110.710 114.554 -0.408 0.000 2.792 134 T HA 0.542 4.893 4.350 0.002 0.000 0.303 134 T C -0.641 173.937 174.700 -0.205 0.000 1.310 134 T CA -0.563 61.401 62.100 -0.225 0.000 1.007 134 T CB 1.165 69.951 68.868 -0.136 0.000 1.335 134 T HN 0.709 nan 8.240 nan 0.000 0.504 135 V N 1.896 121.742 119.914 -0.114 0.000 2.673 135 V HA 0.457 4.578 4.120 0.002 0.000 0.303 135 V C 1.506 177.594 176.094 -0.011 0.000 1.046 135 V CA -0.060 62.212 62.300 -0.047 0.000 1.126 135 V CB -0.077 31.768 31.823 0.036 0.000 0.934 135 V HN 1.292 nan 8.190 nan 0.000 0.487 136 A N 6.674 129.497 122.820 0.005 0.000 2.584 136 A HA 0.313 4.634 4.320 0.002 0.000 0.239 136 A C -0.139 177.443 177.584 -0.004 0.000 1.043 136 A CA 0.423 52.484 52.037 0.041 0.000 0.756 136 A CB -0.389 18.584 19.000 -0.045 0.000 0.963 136 A HN 0.746 nan 8.150 nan 0.000 0.511 137 I N 4.632 125.233 120.570 0.053 0.000 2.439 137 I HA 0.266 4.437 4.170 0.002 0.000 0.283 137 I C -2.520 173.631 176.117 0.058 0.000 1.023 137 I CA -2.077 59.247 61.300 0.039 0.000 1.100 137 I CB 2.453 40.492 38.000 0.065 0.000 1.238 137 I HN 0.372 nan 8.210 nan 0.000 0.445 138 P HA 0.246 nan 4.420 nan 0.000 0.281 138 P C 0.066 177.492 177.300 0.209 0.000 1.286 138 P CA -0.470 62.707 63.100 0.127 0.000 0.772 138 P CB 0.675 32.561 31.700 0.310 0.000 0.862 139 R N 2.320 122.834 120.500 0.023 0.000 2.312 139 R HA 0.195 4.536 4.340 0.002 0.000 0.205 139 R C 0.345 176.439 176.300 -0.344 0.000 0.904 139 R CA 0.372 56.459 56.100 -0.023 0.000 1.052 139 R CB -0.392 29.876 30.300 -0.054 0.000 1.014 139 R HN 0.639 nan 8.270 nan 0.000 0.503 140 N N -2.901 115.372 118.700 -0.713 0.000 3.339 140 N HA 0.165 4.906 4.740 0.002 0.000 0.275 140 N C 0.120 175.074 175.510 -0.927 0.000 1.514 140 N CA -0.061 52.290 53.050 -1.165 0.000 0.879 140 N CB 0.065 38.286 38.487 -0.444 0.000 1.557 140 N HN -0.218 nan 8.380 nan 0.000 0.524 141 A N -0.386 122.105 122.820 -0.549 0.000 1.933 141 A HA -0.188 4.133 4.320 0.002 0.000 0.218 141 A C 1.766 179.301 177.584 -0.081 0.000 1.175 141 A CA 2.013 53.964 52.037 -0.144 0.000 0.628 141 A CB -1.058 17.932 19.000 -0.017 0.000 0.814 141 A HN 0.817 nan 8.150 nan 0.000 0.444 142 E N 0.013 120.162 120.200 -0.086 0.000 2.031 142 E HA -0.237 4.114 4.350 0.002 0.000 0.193 142 E C 1.874 178.478 176.600 0.008 0.000 0.994 142 E CA 1.447 57.834 56.400 -0.022 0.000 0.800 142 E CB -0.214 29.481 29.700 -0.008 0.000 0.752 142 E HN 0.741 nan 8.360 nan 0.000 0.447 143 E N 0.164 120.363 120.200 -0.002 0.000 2.110 143 E HA -0.197 4.154 4.350 0.002 0.000 0.193 143 E C 1.994 178.547 176.600 -0.077 0.000 0.988 143 E CA 1.110 57.545 56.400 0.059 0.000 0.804 143 E CB -0.165 29.596 29.700 0.103 0.000 0.745 143 E HN 0.235 nan 8.360 nan 0.000 0.458 144 N N 1.221 119.895 118.700 -0.042 0.000 2.120 144 N HA -0.196 4.546 4.740 0.002 0.000 0.188 144 N C 1.700 177.204 175.510 -0.011 0.000 1.024 144 N CA 1.297 54.364 53.050 0.028 0.000 0.852 144 N CB 0.064 38.662 38.487 0.185 0.000 1.003 144 N HN -0.023 nan 8.380 nan 0.000 0.424 145 K N -0.189 120.210 120.400 -0.001 0.000 2.057 145 K HA -0.067 4.254 4.320 0.002 0.000 0.207 145 K C 1.876 178.471 176.600 -0.008 0.000 1.049 145 K CA 1.233 57.523 56.287 0.004 0.000 0.931 145 K CB -0.245 32.264 32.500 0.015 0.000 0.714 145 K HN 0.233 nan 8.250 nan 0.000 0.440 146 A N 1.362 124.181 122.820 -0.002 0.000 1.902 146 A HA -0.144 4.177 4.320 0.002 0.000 0.217 146 A C 2.081 179.619 177.584 -0.078 0.000 1.181 146 A CA 1.515 53.578 52.037 0.043 0.000 0.623 146 A CB -0.573 18.562 19.000 0.225 0.000 0.818 146 A HN 0.356 nan 8.150 nan 0.000 0.443 147 I N -0.687 119.678 120.570 -0.341 0.000 2.286 147 I HA -0.291 3.880 4.170 0.002 0.000 0.248 147 I C 2.804 178.820 176.117 -0.170 0.000 1.115 147 I CA 1.713 62.746 61.300 -0.446 0.000 1.392 147 I CB -0.335 37.304 38.000 -0.602 0.000 1.065 147 I HN 0.545 nan 8.210 nan 0.000 0.418 148 Q N 0.943 120.685 119.800 -0.096 0.000 2.050 148 Q HA -0.232 4.110 4.340 0.002 0.000 0.202 148 Q C 2.063 178.062 176.000 -0.002 0.000 0.980 148 Q CA 1.525 57.310 55.803 -0.031 0.000 0.840 148 Q CB 0.098 28.835 28.738 -0.002 0.000 0.898 148 Q HN 0.441 nan 8.270 nan 0.000 0.424 149 E N -0.061 120.143 120.200 0.007 0.000 2.051 149 E HA -0.156 4.195 4.350 0.002 0.000 0.192 149 E C 2.215 178.849 176.600 0.057 0.000 0.991 149 E CA 1.282 57.702 56.400 0.034 0.000 0.799 149 E CB -0.360 29.365 29.700 0.042 0.000 0.748 149 E HN 0.262 nan 8.360 nan 0.000 0.449 150 V N 1.840 121.787 119.914 0.055 0.000 2.295 150 V HA -0.235 3.886 4.120 0.002 0.000 0.246 150 V C 2.500 178.637 176.094 0.072 0.000 1.049 150 V CA 1.858 64.205 62.300 0.079 0.000 1.024 150 V CB -0.924 30.956 31.823 0.096 0.000 0.648 150 V HN 0.263 nan 8.190 nan 0.000 0.447 151 A N -1.378 121.461 122.820 0.031 0.000 1.877 151 A HA -0.209 4.112 4.320 0.002 0.000 0.216 151 A C 1.817 179.469 177.584 0.113 0.000 1.186 151 A CA 2.076 54.138 52.037 0.041 0.000 0.620 151 A CB -0.230 18.768 19.000 -0.003 0.000 0.822 151 A HN 0.461 nan 8.150 nan 0.000 0.443 152 K N -1.910 118.541 120.400 0.086 0.000 3.571 152 K HA -0.178 4.143 4.320 0.002 0.000 0.275 152 K C 0.587 177.221 176.600 0.058 0.000 1.034 152 K CA 2.047 58.382 56.287 0.080 0.000 1.116 152 K CB -2.617 29.951 32.500 0.113 0.000 1.386 152 K HN 0.902 nan 8.250 nan 0.000 0.466 153 T N -2.956 111.634 114.554 0.060 0.000 2.654 153 T HA 0.504 4.855 4.350 0.002 0.000 0.289 153 T C -0.144 174.573 174.700 0.028 0.000 1.062 153 T CA -0.154 61.973 62.100 0.044 0.000 1.041 153 T CB 1.839 70.739 68.868 0.054 0.000 1.417 153 T HN 0.173 nan 8.240 nan 0.000 0.510 154 S N 0.092 115.813 115.700 0.035 0.000 2.549 154 S HA 0.589 5.060 4.470 0.002 0.000 0.283 154 S C 0.026 174.616 174.600 -0.017 0.000 1.320 154 S CA -0.362 57.841 58.200 0.006 0.000 1.058 154 S CB -0.237 63.006 63.200 0.072 0.000 0.882 154 S HN 1.506 nan 8.310 nan 0.000 0.498 155 A N 2.720 125.467 122.820 -0.123 0.000 2.549 155 A HA 0.701 5.022 4.320 0.002 0.000 0.297 155 A C -0.661 176.814 177.584 -0.183 0.000 1.061 155 A CA -0.961 51.011 52.037 -0.110 0.000 0.690 155 A CB 0.716 19.695 19.000 -0.036 0.000 1.287 155 A HN 0.748 nan 8.150 nan 0.000 0.402 156 F N 0.838 120.796 119.950 0.014 0.000 2.496 156 F HA 0.435 4.963 4.527 0.002 0.000 0.344 156 F C 0.562 176.329 175.800 -0.054 0.000 1.155 156 F CA 0.506 58.508 58.000 0.003 0.000 1.302 156 F CB 0.648 39.791 39.000 0.238 0.000 1.159 156 F HN 0.345 nan 8.300 nan 0.000 0.595 157 L N 1.021 122.303 121.223 0.099 0.000 2.319 157 L HA 0.470 4.811 4.340 0.002 0.000 0.267 157 L C 0.790 177.709 176.870 0.083 0.000 1.011 157 L CA -0.993 53.806 54.840 -0.069 0.000 0.818 157 L CB 1.672 43.476 42.059 -0.425 0.000 1.316 157 L HN 0.722 nan 8.230 nan 0.000 0.432 158 G N 2.517 111.373 108.800 0.092 0.000 3.353 158 G HA2 0.401 4.362 3.960 0.002 0.000 0.247 158 G HA3 0.401 4.362 3.960 0.002 0.000 0.247 158 G C -0.135 174.863 174.900 0.162 0.000 1.025 158 G CA 0.130 45.345 45.100 0.191 0.000 1.863 158 G HN 0.331 nan 8.290 nan 0.000 0.635 159 I N 0.820 121.416 120.570 0.044 0.000 2.569 159 I HA 0.518 4.689 4.170 0.002 0.000 0.290 159 I C -0.234 175.904 176.117 0.035 0.000 1.088 159 I CA -0.681 60.627 61.300 0.012 0.000 1.047 159 I CB 2.740 40.656 38.000 -0.140 0.000 1.237 159 I HN 0.196 nan 8.210 nan 0.000 0.421 160 T N 0.067 114.692 114.554 0.118 0.000 2.853 160 T HA 0.328 4.680 4.350 0.002 0.000 0.311 160 T C -0.982 173.653 174.700 -0.108 0.000 1.307 160 T CA -0.765 61.371 62.100 0.061 0.000 1.019 160 T CB 2.074 70.845 68.868 -0.163 0.000 1.264 160 T HN 0.657 nan 8.240 nan 0.000 0.497 161 D N -0.177 119.945 120.400 -0.462 0.000 2.670 161 D HA 0.176 4.817 4.640 0.002 0.000 0.255 161 D C 0.653 176.749 176.300 -0.340 0.000 1.286 161 D CA -0.422 53.178 54.000 -0.666 0.000 0.830 161 D CB 0.214 40.177 40.800 -1.394 0.000 1.065 161 D HN 0.772 nan 8.370 nan 0.000 0.486 162 E N -0.011 120.068 120.200 -0.202 0.000 2.110 162 E HA -0.106 4.246 4.350 0.002 0.000 0.193 162 E C 1.910 178.453 176.600 -0.096 0.000 0.988 162 E CA 0.930 57.258 56.400 -0.120 0.000 0.804 162 E CB 0.302 29.963 29.700 -0.065 0.000 0.745 162 E HN 0.137 nan 8.360 nan 0.000 0.458 163 V N 0.504 120.364 119.914 -0.091 0.000 2.379 163 V HA -0.101 4.020 4.120 0.002 0.000 0.245 163 V C 0.882 176.931 176.094 -0.075 0.000 1.044 163 V CA 1.346 63.607 62.300 -0.064 0.000 1.036 163 V CB 0.015 31.812 31.823 -0.044 0.000 0.664 163 V HN 0.159 nan 8.190 nan 0.000 0.453 164 T N 0.121 114.610 114.554 -0.108 0.000 3.050 164 T HA 0.285 4.636 4.350 0.002 0.000 0.310 164 T C -0.736 173.870 174.700 -0.158 0.000 0.978 164 T CA -0.466 61.572 62.100 -0.104 0.000 1.013 164 T CB 1.783 70.605 68.868 -0.077 0.000 1.000 164 T HN 0.260 nan 8.240 nan 0.000 0.447 165 E N 1.809 121.921 120.200 -0.146 0.000 2.652 165 E HA 0.313 4.664 4.350 0.002 0.000 0.255 165 E C 1.423 177.916 176.600 -0.178 0.000 0.952 165 E CA 1.857 58.150 56.400 -0.178 0.000 0.947 165 E CB -0.358 29.272 29.700 -0.117 0.000 0.912 165 E HN 0.950 nan 8.360 nan 0.000 0.489 166 G N 4.155 112.799 108.800 -0.261 0.000 2.258 166 G HA2 -0.240 3.721 3.960 0.002 0.000 0.233 166 G HA3 -0.240 3.721 3.960 0.002 0.000 0.233 166 G C -0.181 174.640 174.900 -0.132 0.000 1.006 166 G CA 0.199 45.204 45.100 -0.159 0.000 0.620 166 G HN 0.515 nan 8.290 nan 0.000 0.511 167 Q N 0.696 120.374 119.800 -0.202 0.000 2.509 167 Q HA 0.556 4.897 4.340 0.002 0.000 0.236 167 Q C -0.473 175.428 176.000 -0.165 0.000 1.073 167 Q CA -0.431 55.314 55.803 -0.096 0.000 0.867 167 Q CB 0.305 29.005 28.738 -0.063 0.000 1.181 167 Q HN 0.364 nan 8.270 nan 0.000 0.526 168 F N 2.487 122.445 119.950 0.014 0.000 2.484 168 F HA 0.248 4.776 4.527 0.002 0.000 0.360 168 F C 0.768 176.514 175.800 -0.090 0.000 1.101 168 F CA 0.367 58.367 58.000 0.000 0.000 1.251 168 F CB 0.580 39.647 39.000 0.110 0.000 1.132 168 F HN 0.226 nan 8.300 nan 0.000 0.570 169 M N 2.982 122.591 119.600 0.015 0.000 2.619 169 M HA 0.336 4.817 4.480 0.002 0.000 0.297 169 M C -0.997 175.237 176.300 -0.109 0.000 1.229 169 M CA -1.070 54.181 55.300 -0.082 0.000 0.860 169 M CB 1.766 34.363 32.600 -0.005 0.000 1.741 169 M HN 0.413 nan 8.290 nan 0.000 0.462 170 Y N 0.015 120.378 120.300 0.106 0.000 2.346 170 Y HA 0.162 4.714 4.550 0.003 0.000 0.330 170 Y C 1.717 177.662 175.900 0.074 0.000 1.178 170 Y CA -0.505 57.646 58.100 0.084 0.000 1.331 170 Y CB 0.551 39.054 38.460 0.071 0.000 1.253 170 Y HN 0.542 nan 8.280 nan 0.000 0.529 171 V N -1.169 118.884 119.914 0.233 0.000 2.568 171 V HA -0.228 3.893 4.120 0.002 0.000 0.253 171 V C 1.315 177.484 176.094 0.126 0.000 1.072 171 V CA 2.146 64.546 62.300 0.168 0.000 1.084 171 V CB -1.324 30.607 31.823 0.179 0.000 0.676 171 V HN 0.960 nan 8.190 nan 0.000 0.469 172 T N -2.134 112.503 114.554 0.139 0.000 3.169 172 T HA 0.539 4.890 4.350 0.002 0.000 0.250 172 T C 0.960 175.721 174.700 0.103 0.000 1.111 172 T CA 0.460 62.611 62.100 0.086 0.000 1.010 172 T CB -0.389 68.503 68.868 0.041 0.000 0.984 172 T HN 1.866 nan 8.240 nan 0.000 0.537 173 G N -0.614 108.280 108.800 0.156 0.000 2.770 173 G HA2 0.466 4.427 3.960 0.002 0.000 0.686 173 G HA3 0.466 4.427 3.960 0.002 0.000 0.686 173 G C -0.042 174.994 174.900 0.226 0.000 1.180 173 G CA -0.576 44.611 45.100 0.146 0.000 0.767 173 G HN 1.789 nan 8.290 nan 0.000 0.646 174 G N 0.384 109.295 108.800 0.186 0.000 2.675 174 G HA2 0.310 4.271 3.960 0.002 0.000 0.686 174 G HA3 0.310 4.271 3.960 0.002 0.000 0.686 174 G C -0.139 174.874 174.900 0.189 0.000 1.215 174 G CA 0.047 45.281 45.100 0.223 0.000 0.777 174 G HN 1.146 nan 8.290 nan 0.000 0.638 175 R N -0.086 120.492 120.500 0.131 0.000 2.539 175 R HA 0.402 4.743 4.340 0.002 0.000 0.275 175 R C 0.766 177.060 176.300 -0.011 0.000 1.077 175 R CA -0.753 55.374 56.100 0.046 0.000 1.097 175 R CB 0.874 31.217 30.300 0.071 0.000 1.018 175 R HN 0.645 nan 8.270 nan 0.000 0.483 176 L N 2.666 123.785 121.223 -0.174 0.000 2.499 176 L HA -0.040 4.301 4.340 0.002 0.000 0.273 176 L C 0.956 177.886 176.870 0.099 0.000 1.195 176 L CA 1.062 55.761 54.840 -0.235 0.000 0.882 176 L CB 0.854 42.875 42.059 -0.064 0.000 1.133 176 L HN 0.875 nan 8.230 nan 0.000 0.483 177 T N 2.218 116.933 114.554 0.269 0.000 3.610 177 T HA 0.131 4.483 4.350 0.002 0.000 0.209 177 T C 0.426 175.249 174.700 0.206 0.000 0.889 177 T CA 0.091 62.334 62.100 0.238 0.000 1.469 177 T CB -0.809 68.219 68.868 0.267 0.000 1.557 177 T HN 0.396 nan 8.240 nan 0.000 0.431 178 Y N 3.833 124.227 120.300 0.156 0.000 2.712 178 Y HA 0.389 4.941 4.550 0.003 0.000 0.333 178 Y C 0.033 175.919 175.900 -0.023 0.000 1.225 178 Y CA -0.016 58.118 58.100 0.057 0.000 1.499 178 Y CB 0.295 38.800 38.460 0.074 0.000 1.288 178 Y HN 0.707 nan 8.280 nan 0.000 0.575 179 S N 3.539 118.545 115.700 -1.157 0.000 2.588 179 S HA 0.430 4.901 4.470 0.002 0.000 0.275 179 S C -1.055 172.368 174.600 -1.961 0.000 1.130 179 S CA -1.080 56.200 58.200 -1.532 0.000 0.855 179 S CB 1.858 64.547 63.200 -0.852 0.000 1.116 179 S HN 0.704 nan 8.310 nan 0.000 0.472 180 N N -0.020 117.142 118.700 -2.563 0.000 2.628 180 N HA 0.306 5.047 4.740 0.002 0.000 0.299 180 N C -1.794 172.982 175.510 -1.224 0.000 1.834 180 N CA -0.495 51.565 53.050 -1.650 0.000 0.871 180 N CB 0.137 37.786 38.487 -1.397 0.000 1.377 180 N HN 0.724 nan 8.380 nan 0.000 0.493 181 W N 1.823 122.698 121.300 -0.708 0.000 2.181 181 W HA 0.229 4.891 4.660 0.003 0.000 0.335 181 W C 1.012 177.404 176.519 -0.213 0.000 1.310 181 W CA -0.470 56.685 57.345 -0.317 0.000 1.226 181 W CB 0.680 30.006 29.460 -0.224 0.000 1.155 181 W HN -0.144 nan 8.180 nan 0.000 0.565 182 K N 2.256 122.762 120.400 0.177 0.000 2.276 182 K HA 0.033 4.354 4.320 0.002 0.000 0.259 182 K C 0.343 176.978 176.600 0.058 0.000 1.001 182 K CA -0.635 55.697 56.287 0.076 0.000 0.927 182 K CB 0.395 32.941 32.500 0.077 0.000 0.969 182 K HN 0.337 nan 8.250 nan 0.000 0.490 183 K N 1.776 122.185 120.400 0.015 0.000 2.489 183 K HA -0.151 4.170 4.320 0.002 0.000 0.278 183 K C -0.632 175.960 176.600 -0.013 0.000 1.000 183 K CA 0.572 56.856 56.287 -0.005 0.000 1.012 183 K CB 0.255 32.748 32.500 -0.011 0.000 0.903 183 K HN 0.586 nan 8.250 nan 0.000 0.485 184 D N 1.300 121.678 120.400 -0.036 0.000 3.099 184 D HA -0.134 4.507 4.640 0.002 0.000 0.213 184 D C -0.813 175.439 176.300 -0.079 0.000 1.121 184 D CA 1.133 55.103 54.000 -0.050 0.000 0.951 184 D CB -0.494 40.289 40.800 -0.028 0.000 1.102 184 D HN 0.612 nan 8.370 nan 0.000 0.423 185 E N 0.004 120.138 120.200 -0.110 0.000 2.277 185 E HA 0.466 4.817 4.350 0.002 0.000 0.266 185 E C -2.312 173.929 176.600 -0.599 0.000 0.901 185 E CA -1.554 54.721 56.400 -0.208 0.000 0.782 185 E CB 2.179 31.879 29.700 0.000 0.000 1.228 185 E HN -0.006 nan 8.360 nan 0.000 0.424 186 P HA 0.171 nan 4.420 nan 0.000 0.278 186 P C -0.082 177.044 177.300 -0.290 0.000 1.238 186 P CA -0.229 62.440 63.100 -0.719 0.000 0.794 186 P CB 0.785 31.866 31.700 -1.032 0.000 0.955 187 N N 0.158 118.794 118.700 -0.108 0.000 2.143 187 N HA -0.004 4.737 4.740 0.002 0.000 0.229 187 N C -0.027 175.501 175.510 0.029 0.000 1.294 187 N CA -0.251 52.782 53.050 -0.028 0.000 0.883 187 N CB -0.840 37.658 38.487 0.019 0.000 1.148 187 N HN 0.267 nan 8.380 nan 0.000 0.511 188 D N 1.389 121.819 120.400 0.049 0.000 2.755 188 D HA -0.288 4.353 4.640 0.002 0.000 0.227 188 D C -0.482 175.854 176.300 0.060 0.000 1.211 188 D CA 0.728 54.761 54.000 0.054 0.000 0.663 188 D CB -1.431 39.372 40.800 0.004 0.000 0.983 188 D HN 0.476 nan 8.370 nan 0.000 0.407 189 H N 0.299 119.372 119.070 0.005 0.000 2.928 189 H HA 0.348 4.906 4.556 0.002 0.000 0.338 189 H C 1.629 176.963 175.328 0.009 0.000 1.047 189 H CA 1.672 57.723 56.048 0.004 0.000 1.435 189 H CB 0.351 30.118 29.762 0.009 0.000 1.428 189 H HN 0.551 nan 8.280 nan 0.000 0.590 190 G N 3.247 111.713 108.800 -0.557 0.000 2.622 190 G HA2 -0.419 3.542 3.960 0.002 0.000 0.307 190 G HA3 -0.419 3.542 3.960 0.002 0.000 0.307 190 G C 1.259 176.091 174.900 -0.114 0.000 1.226 190 G CA 1.460 46.374 45.100 -0.310 0.000 0.997 190 G HN 0.896 nan 8.290 nan 0.000 0.551 191 S N 0.667 116.342 115.700 -0.042 0.000 2.500 191 S HA 0.402 4.873 4.470 0.002 0.000 0.239 191 S C 1.529 176.124 174.600 -0.008 0.000 0.989 191 S CA 1.282 59.471 58.200 -0.019 0.000 0.951 191 S CB -0.319 62.883 63.200 0.004 0.000 0.759 191 S HN 2.738 nan 8.310 nan 0.000 0.523 192 G N -0.225 108.578 108.800 0.005 0.000 2.453 192 G HA2 0.248 4.210 3.960 0.002 0.000 0.665 192 G HA3 0.248 4.210 3.960 0.002 0.000 0.665 192 G C -1.676 173.255 174.900 0.051 0.000 1.411 192 G CA -1.065 44.044 45.100 0.016 0.000 0.889 192 G HN 0.239 nan 8.290 nan 0.000 0.651 193 E N 0.471 120.706 120.200 0.059 0.000 2.281 193 E HA 0.427 4.778 4.350 0.002 0.000 0.266 193 E C -0.873 175.776 176.600 0.082 0.000 0.893 193 E CA -0.765 55.690 56.400 0.091 0.000 0.798 193 E CB 1.943 31.720 29.700 0.128 0.000 1.245 193 E HN 0.344 nan 8.360 nan 0.000 0.410 194 D N 0.938 121.366 120.400 0.047 0.000 2.474 194 D HA 0.127 4.768 4.640 0.002 0.000 0.213 194 D C 0.035 176.345 176.300 0.017 0.000 1.120 194 D CA 0.176 54.169 54.000 -0.012 0.000 0.836 194 D CB 0.468 41.215 40.800 -0.088 0.000 1.019 194 D HN 0.243 nan 8.370 nan 0.000 0.507 195 c N 0.014 118.628 118.600 0.024 0.000 2.451 195 c HA 0.759 5.330 4.570 0.002 0.000 0.391 195 c C 0.086 174.243 174.090 0.113 0.000 1.286 195 c CA -0.604 55.675 56.329 -0.084 0.000 1.935 195 c CB 2.002 44.359 42.510 -0.255 0.000 2.188 195 c HN -0.088 nan 8.230 nan 0.000 0.523 196 V N 1.091 121.030 119.914 0.042 0.000 2.760 196 V HA 0.640 4.761 4.120 0.002 0.000 0.309 196 V C -0.193 175.822 176.094 -0.131 0.000 1.077 196 V CA -0.309 61.971 62.300 -0.032 0.000 0.910 196 V CB 2.030 33.718 31.823 -0.225 0.000 1.008 196 V HN 1.044 nan 8.190 nan 0.000 0.424 197 T N 1.788 116.197 114.554 -0.240 0.000 2.887 197 T HA 0.751 5.102 4.350 0.002 0.000 0.288 197 T C -0.548 173.977 174.700 -0.292 0.000 1.021 197 T CA -0.535 61.345 62.100 -0.367 0.000 1.000 197 T CB 2.052 70.555 68.868 -0.609 0.000 1.034 197 T HN 0.644 nan 8.240 nan 0.000 0.467 198 I N 4.063 124.468 120.570 -0.276 0.000 2.342 198 I HA 0.542 4.714 4.170 0.002 0.000 0.291 198 I C 0.223 176.302 176.117 -0.064 0.000 1.010 198 I CA -0.580 60.643 61.300 -0.129 0.000 1.308 198 I CB 0.514 38.434 38.000 -0.133 0.000 1.400 198 I HN 0.784 nan 8.210 nan 0.000 0.488 199 V N 3.702 123.623 119.914 0.011 0.000 6.652 199 V HA 0.513 4.635 4.120 0.002 0.000 0.274 199 V C -0.287 175.820 176.094 0.022 0.000 1.662 199 V CA -0.531 61.769 62.300 0.000 0.000 0.592 199 V CB -0.035 31.786 31.823 -0.005 0.000 1.533 199 V HN 0.565 nan 8.190 nan 0.000 0.374 200 D N 1.403 121.815 120.400 0.020 0.000 2.450 200 D HA 0.216 4.857 4.640 0.002 0.000 0.247 200 D C 0.374 176.686 176.300 0.020 0.000 1.162 200 D CA 1.539 55.549 54.000 0.018 0.000 0.879 200 D CB 0.043 40.850 40.800 0.012 0.000 1.163 200 D HN 0.758 nan 8.370 nan 0.000 0.472 201 N N 1.195 119.904 118.700 0.016 0.000 2.863 201 N HA -0.218 4.523 4.740 0.002 0.000 0.245 201 N C 1.003 176.525 175.510 0.020 0.000 1.001 201 N CA 1.287 54.344 53.050 0.013 0.000 0.901 201 N CB -1.085 37.405 38.487 0.004 0.000 1.124 201 N HN 0.706 nan 8.380 nan 0.000 0.582 202 G N -1.659 107.164 108.800 0.038 0.000 2.179 202 G HA2 -0.325 3.636 3.960 0.002 0.000 0.260 202 G HA3 -0.325 3.636 3.960 0.002 0.000 0.260 202 G C 0.163 175.129 174.900 0.111 0.000 0.977 202 G CA 0.489 45.631 45.100 0.070 0.000 0.641 202 G HN 0.406 nan 8.290 nan 0.000 0.533 203 L N -0.888 120.375 121.223 0.066 0.000 2.475 203 L HA 0.566 4.907 4.340 0.002 0.000 0.250 203 L C 0.727 177.744 176.870 0.246 0.000 1.224 203 L CA -0.665 54.194 54.840 0.031 0.000 0.821 203 L CB 0.249 42.311 42.059 0.005 0.000 1.141 203 L HN 0.134 nan 8.230 nan 0.000 0.494 204 W N 0.288 121.522 121.300 -0.110 0.000 2.689 204 W HA 0.440 5.101 4.660 0.001 0.000 0.340 204 W C -0.383 176.191 176.519 0.091 0.000 1.060 204 W CA -1.065 56.201 57.345 -0.132 0.000 1.218 204 W CB 0.811 29.984 29.460 -0.478 0.000 1.410 204 W HN 0.281 nan 8.180 nan 0.000 0.528 205 N N 1.731 120.611 118.700 0.300 0.000 2.310 205 N HA 0.204 4.945 4.740 0.002 0.000 0.292 205 N C -1.368 174.280 175.510 0.231 0.000 1.049 205 N CA -0.464 52.737 53.050 0.251 0.000 0.849 205 N CB 1.334 39.871 38.487 0.083 0.000 1.532 205 N HN 0.339 nan 8.380 nan 0.000 0.479 206 D N 2.478 123.029 120.400 0.253 0.000 2.302 206 D HA 0.381 5.022 4.640 0.002 0.000 0.248 206 D C -0.260 176.114 176.300 0.124 0.000 1.094 206 D CA -0.080 54.052 54.000 0.219 0.000 0.897 206 D CB 1.192 42.135 40.800 0.238 0.000 1.200 206 D HN 0.467 nan 8.370 nan 0.000 0.429 207 I N -0.065 120.574 120.570 0.116 0.000 3.191 207 I HA 0.268 4.439 4.170 0.002 0.000 0.313 207 I C -0.640 175.570 176.117 0.155 0.000 1.193 207 I CA -0.741 60.618 61.300 0.099 0.000 0.968 207 I CB 2.261 40.258 38.000 -0.006 0.000 1.262 207 I HN 0.436 nan 8.210 nan 0.000 0.456 208 S N 2.233 118.034 115.700 0.169 0.000 2.549 208 S HA 0.042 4.513 4.470 0.002 0.000 0.286 208 S C 1.114 175.860 174.600 0.244 0.000 1.314 208 S CA -0.174 58.127 58.200 0.168 0.000 1.062 208 S CB 0.212 63.505 63.200 0.154 0.000 0.865 208 S HN 0.740 nan 8.310 nan 0.000 0.498 209 c N 4.114 122.800 118.600 0.142 0.000 2.437 209 c HA 0.027 4.598 4.570 0.002 0.000 0.283 209 c C 2.419 176.613 174.090 0.174 0.000 1.424 209 c CA 0.140 56.521 56.329 0.086 0.000 1.782 209 c CB -1.447 41.053 42.510 -0.017 0.000 1.833 209 c HN 0.868 nan 8.230 nan 0.000 0.532 210 Q N 0.791 120.701 119.800 0.183 0.000 2.389 210 Q HA 0.301 4.642 4.340 0.002 0.000 0.204 210 Q C 1.147 177.278 176.000 0.219 0.000 0.944 210 Q CA 0.423 56.325 55.803 0.165 0.000 0.908 210 Q CB -0.215 28.589 28.738 0.110 0.000 1.002 210 Q HN 0.680 nan 8.270 nan 0.000 0.493 211 A N -0.065 122.945 122.820 0.316 0.000 2.386 211 A HA 0.415 4.736 4.320 0.002 0.000 0.246 211 A C -0.090 177.702 177.584 0.347 0.000 1.089 211 A CA -0.246 51.961 52.037 0.284 0.000 0.790 211 A CB 0.505 19.716 19.000 0.352 0.000 1.042 211 A HN 0.131 nan 8.150 nan 0.000 0.497 212 S N 1.180 116.903 115.700 0.039 0.000 2.438 212 S HA 0.544 5.016 4.470 0.002 0.000 0.316 212 S C -0.547 173.828 174.600 -0.376 0.000 1.084 212 S CA -0.453 57.760 58.200 0.022 0.000 1.107 212 S CB 0.142 63.338 63.200 -0.007 0.000 0.981 212 S HN 0.684 nan 8.310 nan 0.000 0.466 213 H N 0.559 119.637 119.070 0.012 0.000 2.907 213 H HA 0.352 4.909 4.556 0.002 0.000 0.361 213 H C -0.164 175.152 175.328 -0.021 0.000 1.194 213 H CA -0.705 55.215 56.048 -0.212 0.000 1.152 213 H CB 1.313 30.608 29.762 -0.779 0.000 1.867 213 H HN 0.379 nan 8.280 nan 0.000 0.561 214 T N 1.353 115.954 114.554 0.079 0.000 2.908 214 T HA 0.201 4.552 4.350 0.002 0.000 0.301 214 T C 0.482 175.258 174.700 0.126 0.000 1.019 214 T CA -0.214 61.940 62.100 0.089 0.000 1.152 214 T CB 0.121 69.028 68.868 0.065 0.000 0.966 214 T HN 0.551 nan 8.240 nan 0.000 0.540 215 A N 3.730 126.616 122.820 0.109 0.000 2.347 215 A HA 0.553 4.875 4.320 0.002 0.000 0.287 215 A C -0.210 177.401 177.584 0.046 0.000 1.199 215 A CA -0.542 51.555 52.037 0.099 0.000 0.851 215 A CB 0.125 19.167 19.000 0.071 0.000 1.118 215 A HN 0.691 nan 8.150 nan 0.000 0.525 216 V N 2.943 122.885 119.914 0.047 0.000 2.525 216 V HA 0.309 4.431 4.120 0.002 0.000 0.299 216 V C -0.229 175.875 176.094 0.017 0.000 1.034 216 V CA -0.662 61.655 62.300 0.029 0.000 0.863 216 V CB 1.240 33.066 31.823 0.006 0.000 0.999 216 V HN 1.016 nan 8.190 nan 0.000 0.423 217 c N 3.823 122.425 118.600 0.003 0.000 2.397 217 c HA 0.792 5.363 4.570 0.002 0.000 0.343 217 c C 0.198 174.158 174.090 -0.218 0.000 1.188 217 c CA -0.677 55.551 56.329 -0.169 0.000 1.992 217 c CB 1.163 43.504 42.510 -0.283 0.000 2.358 217 c HN 1.026 nan 8.230 nan 0.000 0.518 218 E N 0.600 120.528 120.200 -0.454 0.000 2.256 218 E HA 0.759 5.110 4.350 0.002 0.000 0.267 218 E C -1.833 174.183 176.600 -0.974 0.000 0.892 218 E CA -0.399 55.720 56.400 -0.469 0.000 0.775 218 E CB 1.299 30.957 29.700 -0.070 0.000 1.207 218 E HN 0.492 nan 8.360 nan 0.000 0.420 219 F N 0.896 120.478 119.950 -0.612 0.000 2.563 219 F HA 0.423 4.950 4.527 0.001 0.000 0.316 219 F C -2.230 173.363 175.800 -0.346 0.000 1.076 219 F CA -2.527 55.169 58.000 -0.508 0.000 0.921 219 F CB 1.911 40.423 39.000 -0.813 0.000 1.209 219 F HN 0.345 nan 8.300 nan 0.000 0.462 220 P HA 0.060 nan 4.420 nan 0.000 0.266 220 P C -0.533 176.803 177.300 0.060 0.000 1.186 220 P CA 0.096 63.201 63.100 0.009 0.000 0.767 220 P CB 0.431 32.153 31.700 0.036 0.000 0.820 221 A N 0.000 122.836 122.820 0.027 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.066 52.037 0.049 0.000 0.836 221 A CB 0.000 19.011 19.000 0.018 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486