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 1kmb_1_2 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQKK KTAVcEFPA 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 1.059 121.628 120.570 -0.002 0.000 2.181 74 I HA -0.343 3.830 4.170 0.004 0.000 0.247 74 I C 2.289 178.405 176.117 -0.002 0.000 1.081 74 I CA 2.313 63.612 61.300 -0.002 0.000 1.340 74 I CB -0.367 37.632 38.000 -0.002 0.000 1.036 74 I HN 0.465 nan 8.210 nan 0.000 0.417 75 E N 0.324 120.523 120.200 -0.002 0.000 2.110 75 E HA -0.144 4.208 4.350 0.004 0.000 0.193 75 E C 2.201 178.799 176.600 -0.003 0.000 0.988 75 E CA 1.042 57.441 56.400 -0.002 0.000 0.804 75 E CB -0.180 29.518 29.700 -0.002 0.000 0.745 75 E HN 0.302 nan 8.360 nan 0.000 0.458 76 V N 0.899 120.811 119.914 -0.003 0.000 2.323 76 V HA -0.219 3.904 4.120 0.004 0.000 0.244 76 V C 2.054 178.147 176.094 -0.003 0.000 1.041 76 V CA 1.547 63.845 62.300 -0.003 0.000 1.025 76 V CB -0.366 31.456 31.823 -0.003 0.000 0.656 76 V HN 0.182 nan 8.190 nan 0.000 0.451 77 K N -0.314 120.084 120.400 -0.003 0.000 2.009 77 K HA -0.232 4.091 4.320 0.004 0.000 0.210 77 K C 2.165 178.763 176.600 -0.003 0.000 1.049 77 K CA 1.748 58.033 56.287 -0.003 0.000 0.929 77 K CB -0.471 32.027 32.500 -0.003 0.000 0.714 77 K HN 0.246 nan 8.250 nan 0.000 0.440 78 L N 0.954 122.175 121.223 -0.003 0.000 2.042 78 L HA -0.180 4.163 4.340 0.004 0.000 0.210 78 L C 2.229 179.097 176.870 -0.003 0.000 1.076 78 L CA 1.872 56.711 54.840 -0.003 0.000 0.749 78 L CB -0.598 41.459 42.059 -0.003 0.000 0.893 78 L HN 0.154 nan 8.230 nan 0.000 0.432 79 A N -0.640 122.178 122.820 -0.003 0.000 1.902 79 A HA -0.255 4.067 4.320 0.004 0.000 0.217 79 A C 2.096 179.677 177.584 -0.004 0.000 1.181 79 A CA 2.176 54.211 52.037 -0.004 0.000 0.623 79 A CB -0.966 18.032 19.000 -0.004 0.000 0.818 79 A HN 0.700 nan 8.150 nan 0.000 0.443 80 N N -1.056 117.641 118.700 -0.004 0.000 2.331 80 N HA -0.035 4.708 4.740 0.004 0.000 0.180 80 N C 1.775 177.282 175.510 -0.005 0.000 1.019 80 N CA 1.136 54.183 53.050 -0.005 0.000 0.881 80 N CB -0.176 38.309 38.487 -0.004 0.000 0.972 80 N HN 0.473 nan 8.380 nan 0.000 0.435 81 M N 0.734 120.331 119.600 -0.005 0.000 2.236 81 M HA -0.079 4.404 4.480 0.004 0.000 0.266 81 M C 1.643 177.940 176.300 -0.005 0.000 1.070 81 M CA 1.284 56.581 55.300 -0.005 0.000 1.137 81 M CB 0.051 32.648 32.600 -0.004 0.000 1.378 81 M HN 0.099 nan 8.290 nan 0.000 0.426 82 E N 0.363 120.560 120.200 -0.005 0.000 2.110 82 E HA -0.172 4.181 4.350 0.004 0.000 0.193 82 E C 2.002 178.599 176.600 -0.006 0.000 0.988 82 E CA 1.249 57.646 56.400 -0.005 0.000 0.804 82 E CB -0.137 29.561 29.700 -0.004 0.000 0.745 82 E HN 0.502 nan 8.360 nan 0.000 0.458 83 A N 1.476 124.293 122.820 -0.006 0.000 1.898 83 A HA -0.184 4.138 4.320 0.004 0.000 0.216 83 A C 1.988 179.567 177.584 -0.007 0.000 1.181 83 A CA 1.047 53.080 52.037 -0.007 0.000 0.620 83 A CB -0.189 18.807 19.000 -0.006 0.000 0.819 83 A HN 0.046 nan 8.150 nan 0.000 0.442 84 E N 0.192 120.388 120.200 -0.007 0.000 2.058 84 E HA -0.174 4.179 4.350 0.004 0.000 0.194 84 E C 1.979 178.575 176.600 -0.008 0.000 0.997 84 E CA 1.191 57.586 56.400 -0.007 0.000 0.801 84 E CB -0.465 29.231 29.700 -0.007 0.000 0.746 84 E HN 0.728 nan 8.360 nan 0.000 0.450 85 I N 1.288 121.853 120.570 -0.007 0.000 2.208 85 I HA -0.310 3.863 4.170 0.004 0.000 0.245 85 I C 1.884 177.996 176.117 -0.008 0.000 1.097 85 I CA 1.210 62.505 61.300 -0.007 0.000 1.363 85 I CB -0.388 37.608 38.000 -0.006 0.000 1.051 85 I HN 0.125 nan 8.210 nan 0.000 0.413 86 N N -0.242 118.453 118.700 -0.008 0.000 2.188 86 N HA -0.143 4.600 4.740 0.004 0.000 0.184 86 N C 1.644 177.148 175.510 -0.011 0.000 1.018 86 N CA 1.628 54.672 53.050 -0.009 0.000 0.858 86 N CB -0.063 38.419 38.487 -0.009 0.000 0.989 86 N HN 0.283 nan 8.380 nan 0.000 0.426 87 T N 1.003 115.551 114.554 -0.011 0.000 2.821 87 T HA -0.054 4.299 4.350 0.004 0.000 0.267 87 T C 1.787 176.479 174.700 -0.013 0.000 1.046 87 T CA 0.532 62.624 62.100 -0.012 0.000 1.139 87 T CB -0.170 68.691 68.868 -0.012 0.000 0.871 87 T HN 0.060 nan 8.240 nan 0.000 0.454 88 L N 1.115 122.331 121.223 -0.012 0.000 2.056 88 L HA 0.051 4.393 4.340 0.004 0.000 0.207 88 L C 2.219 179.080 176.870 -0.014 0.000 1.078 88 L CA 1.722 56.554 54.840 -0.013 0.000 0.749 88 L CB -0.462 41.590 42.059 -0.011 0.000 0.901 88 L HN 0.110 nan 8.230 nan 0.000 0.433 89 K N -1.333 119.059 120.400 -0.013 0.000 2.057 89 K HA -0.117 4.206 4.320 0.004 0.000 0.207 89 K C 2.107 178.698 176.600 -0.016 0.000 1.049 89 K CA 1.614 57.893 56.287 -0.013 0.000 0.931 89 K CB -0.212 32.281 32.500 -0.011 0.000 0.714 89 K HN 0.242 nan 8.250 nan 0.000 0.440 90 S N 1.009 116.699 115.700 -0.017 0.000 2.368 90 S HA -0.138 4.334 4.470 0.004 0.000 0.224 90 S C 1.873 176.459 174.600 -0.023 0.000 1.029 90 S CA 1.149 59.337 58.200 -0.020 0.000 0.988 90 S CB -0.077 63.112 63.200 -0.020 0.000 0.838 90 S HN 0.284 nan 8.310 nan 0.000 0.462 91 K N 0.794 121.181 120.400 -0.021 0.000 2.057 91 K HA -0.087 4.236 4.320 0.004 0.000 0.207 91 K C 2.110 178.697 176.600 -0.022 0.000 1.049 91 K CA 1.044 57.318 56.287 -0.022 0.000 0.931 91 K CB -0.248 32.241 32.500 -0.019 0.000 0.714 91 K HN 0.206 nan 8.250 nan 0.000 0.440 92 L N 1.941 123.152 121.223 -0.021 0.000 2.056 92 L HA -0.131 4.212 4.340 0.004 0.000 0.207 92 L C 2.208 179.063 176.870 -0.025 0.000 1.078 92 L CA 1.848 56.674 54.840 -0.023 0.000 0.749 92 L CB -0.550 41.497 42.059 -0.021 0.000 0.901 92 L HN 0.299 nan 8.230 nan 0.000 0.433 93 E N -0.785 119.400 120.200 -0.025 0.000 2.110 93 E HA -0.271 4.082 4.350 0.004 0.000 0.193 93 E C 2.188 178.768 176.600 -0.034 0.000 0.988 93 E CA 1.472 57.855 56.400 -0.028 0.000 0.804 93 E CB -0.185 29.499 29.700 -0.026 0.000 0.745 93 E HN 0.461 nan 8.360 nan 0.000 0.458 94 L N 0.862 122.064 121.223 -0.034 0.000 2.027 94 L HA -0.131 4.212 4.340 0.004 0.000 0.206 94 L C 2.338 179.187 176.870 -0.034 0.000 1.074 94 L CA 2.065 56.880 54.840 -0.041 0.000 0.745 94 L CB -0.816 41.219 42.059 -0.040 0.000 0.898 94 L HN 0.075 nan 8.230 nan 0.000 0.433 95 T N -0.172 114.368 114.554 -0.024 0.000 2.720 95 T HA -0.204 4.148 4.350 0.004 0.000 0.268 95 T C 1.675 176.377 174.700 0.004 0.000 1.037 95 T CA 2.071 64.165 62.100 -0.010 0.000 1.144 95 T CB -0.540 68.318 68.868 -0.017 0.000 0.864 95 T HN 0.515 nan 8.240 nan 0.000 0.444 96 N N 0.349 119.040 118.700 -0.015 0.000 2.120 96 N HA -0.050 4.693 4.740 0.004 0.000 0.188 96 N C 2.015 177.507 175.510 -0.030 0.000 1.024 96 N CA 0.888 53.930 53.050 -0.014 0.000 0.852 96 N CB -0.018 38.448 38.487 -0.036 0.000 1.003 96 N HN 0.349 nan 8.380 nan 0.000 0.424 97 K N 0.583 120.952 120.400 -0.051 0.000 2.026 97 K HA -0.128 4.195 4.320 0.004 0.000 0.208 97 K C 1.967 178.531 176.600 -0.059 0.000 1.048 97 K CA 0.869 57.109 56.287 -0.078 0.000 0.929 97 K CB -0.285 32.164 32.500 -0.084 0.000 0.713 97 K HN 0.073 nan 8.250 nan 0.000 0.439 98 L N 1.172 122.377 121.223 -0.031 0.000 2.079 98 L HA -0.220 4.123 4.340 0.004 0.000 0.210 98 L C 2.372 179.279 176.870 0.062 0.000 1.081 98 L CA 1.842 56.691 54.840 0.014 0.000 0.752 98 L CB -0.682 41.381 42.059 0.006 0.000 0.896 98 L HN 0.333 nan 8.230 nan 0.000 0.433 99 H N -0.623 118.424 119.070 -0.040 0.000 2.321 99 H HA -0.126 4.433 4.556 0.004 0.000 0.300 99 H C 1.929 177.178 175.328 -0.132 0.000 1.087 99 H CA 1.497 57.516 56.048 -0.049 0.000 1.319 99 H CB 0.247 29.978 29.762 -0.053 0.000 1.379 99 H HN 0.453 nan 8.280 nan 0.000 0.501 100 A N 0.940 123.496 122.820 -0.440 0.000 1.902 100 A HA -0.193 4.130 4.320 0.004 0.000 0.217 100 A C 2.379 179.604 177.584 -0.599 0.000 1.181 100 A CA 1.431 52.903 52.037 -0.941 0.000 0.623 100 A CB -1.269 17.193 19.000 -0.896 0.000 0.818 100 A HN 0.536 nan 8.150 nan 0.000 0.443 101 F N 2.023 121.730 119.950 -0.404 0.000 2.069 101 F HA -0.240 4.289 4.527 0.004 0.000 0.298 101 F C 2.828 178.507 175.800 -0.201 0.000 1.113 101 F CA 2.316 60.167 58.000 -0.249 0.000 1.214 101 F CB -0.564 38.338 39.000 -0.163 0.000 0.978 101 F HN 0.320 nan 8.300 nan 0.000 0.474 102 S N -0.116 115.516 115.700 -0.113 0.000 2.419 102 S HA -0.198 4.275 4.470 0.004 0.000 0.235 102 S C 1.634 176.107 174.600 -0.212 0.000 1.019 102 S CA 1.315 59.416 58.200 -0.165 0.000 0.982 102 S CB -0.561 62.620 63.200 -0.032 0.000 0.789 102 S HN 0.357 nan 8.310 nan 0.000 0.490 103 M N 1.205 120.650 119.600 -0.259 0.000 2.530 103 M HA 0.318 4.801 4.480 0.004 0.000 0.231 103 M C 1.434 177.745 176.300 0.017 0.000 1.180 103 M CA 0.226 55.473 55.300 -0.087 0.000 0.985 103 M CB -0.950 31.659 32.600 0.015 0.000 1.623 103 M HN 0.630 nan 8.290 nan 0.000 0.475 104 G N 1.411 110.118 108.800 -0.156 0.000 2.160 104 G HA2 -0.269 3.694 3.960 0.004 0.000 0.244 104 G HA3 -0.269 3.694 3.960 0.004 0.000 0.244 104 G C 0.221 175.083 174.900 -0.062 0.000 1.022 104 G CA 0.186 45.210 45.100 -0.126 0.000 0.741 104 G HN 0.496 nan 8.290 nan 0.000 0.508 105 K N 0.514 120.818 120.400 -0.160 0.000 2.379 105 K HA 0.321 4.643 4.320 0.004 0.000 0.284 105 K C 0.320 176.885 176.600 -0.059 0.000 1.044 105 K CA -0.313 55.909 56.287 -0.108 0.000 0.974 105 K CB 0.291 32.567 32.500 -0.374 0.000 0.962 105 K HN 0.004 nan 8.250 nan 0.000 0.474 106 K N 2.075 122.473 120.400 -0.005 0.000 2.118 106 K HA 0.157 4.480 4.320 0.004 0.000 0.267 106 K C -0.354 176.253 176.600 0.012 0.000 0.991 106 K CA -0.464 55.829 56.287 0.010 0.000 0.916 106 K CB 1.561 34.075 32.500 0.023 0.000 1.041 106 K HN 0.576 nan 8.250 nan 0.000 0.455 107 S N 0.543 116.258 115.700 0.025 0.000 2.575 107 S HA 0.153 4.626 4.470 0.004 0.000 0.295 107 S C 1.151 175.755 174.600 0.008 0.000 1.267 107 S CA 0.638 58.848 58.200 0.017 0.000 1.074 107 S CB -0.082 63.132 63.200 0.023 0.000 0.829 107 S HN 0.827 nan 8.310 nan 0.000 0.497 108 G N 2.118 110.918 108.800 -0.000 0.000 2.203 108 G HA2 -0.235 3.727 3.960 0.004 0.000 0.263 108 G HA3 -0.235 3.727 3.960 0.004 0.000 0.263 108 G C -0.208 174.691 174.900 -0.002 0.000 1.012 108 G CA 0.156 45.255 45.100 -0.001 0.000 0.749 108 G HN 0.518 nan 8.290 nan 0.000 0.512 109 K N -0.211 120.185 120.400 -0.007 0.000 2.435 109 K HA 0.447 4.769 4.320 0.004 0.000 0.251 109 K C 0.423 176.987 176.600 -0.059 0.000 0.954 109 K CA -0.932 55.347 56.287 -0.013 0.000 0.820 109 K CB 1.654 34.163 32.500 0.015 0.000 1.292 109 K HN 0.214 nan 8.250 nan 0.000 0.436 110 K N 0.684 120.998 120.400 -0.143 0.000 2.336 110 K HA 0.105 4.427 4.320 0.004 0.000 0.262 110 K C -0.223 176.133 176.600 -0.408 0.000 0.992 110 K CA -0.040 56.064 56.287 -0.306 0.000 0.927 110 K CB 0.252 32.449 32.500 -0.504 0.000 0.956 110 K HN 0.331 nan 8.250 nan 0.000 0.495 111 F N 3.726 123.405 119.950 -0.452 0.000 2.361 111 F HA 0.328 4.858 4.527 0.005 0.000 0.364 111 F C -1.271 174.363 175.800 -0.276 0.000 1.120 111 F CA -1.385 56.453 58.000 -0.269 0.000 1.102 111 F CB 0.061 39.041 39.000 -0.033 0.000 1.183 111 F HN 0.225 nan 8.300 nan 0.000 0.476 112 F N 5.936 125.839 119.950 -0.080 0.000 2.420 112 F HA 0.667 5.196 4.527 0.004 0.000 0.342 112 F C -0.154 175.421 175.800 -0.375 0.000 1.113 112 F CA -1.087 56.791 58.000 -0.204 0.000 1.059 112 F CB 1.545 40.495 39.000 -0.082 0.000 1.128 112 F HN 0.316 nan 8.300 nan 0.000 0.475 113 V N 2.095 121.901 119.914 -0.180 0.000 3.087 113 V HA 0.821 4.944 4.120 0.004 0.000 0.306 113 V C -1.167 174.864 176.094 -0.106 0.000 1.187 113 V CA -0.129 62.046 62.300 -0.208 0.000 0.999 113 V CB 2.465 34.050 31.823 -0.396 0.000 1.049 113 V HN 0.880 nan 8.190 nan 0.000 0.431 114 T N 2.720 117.183 114.554 -0.152 0.000 2.894 114 T HA 0.421 4.773 4.350 0.004 0.000 0.309 114 T C 0.058 174.592 174.700 -0.277 0.000 1.208 114 T CA 0.041 62.019 62.100 -0.203 0.000 1.016 114 T CB 1.596 70.304 68.868 -0.267 0.000 1.192 114 T HN 1.007 nan 8.240 nan 0.000 0.491 115 N N 1.616 120.208 118.700 -0.180 0.000 2.254 115 N HA 0.075 4.818 4.740 0.004 0.000 0.190 115 N C 0.384 175.874 175.510 -0.035 0.000 1.107 115 N CA 0.303 53.295 53.050 -0.096 0.000 0.869 115 N CB -0.289 38.193 38.487 -0.008 0.000 0.983 115 N HN 0.807 nan 8.380 nan 0.000 0.487 116 H N -1.176 117.906 119.070 0.019 0.000 3.132 116 H HA -0.142 4.416 4.556 0.004 0.000 0.237 116 H C -0.706 174.629 175.328 0.011 0.000 1.189 116 H CA 1.001 57.056 56.048 0.011 0.000 1.129 116 H CB -1.736 28.032 29.762 0.010 0.000 1.225 116 H HN 0.631 nan 8.280 nan 0.000 0.323 117 E N 1.287 121.542 120.200 0.092 0.000 2.216 117 E HA 0.388 4.740 4.350 0.004 0.000 0.279 117 E C -0.067 176.570 176.600 0.061 0.000 0.997 117 E CA -0.623 55.819 56.400 0.069 0.000 0.817 117 E CB 0.993 30.724 29.700 0.052 0.000 1.096 117 E HN 0.217 nan 8.360 nan 0.000 0.393 118 R N 4.544 125.078 120.500 0.056 0.000 2.312 118 R HA 0.477 4.819 4.340 0.004 0.000 0.311 118 R C -0.020 176.328 176.300 0.081 0.000 1.004 118 R CA -0.139 55.995 56.100 0.057 0.000 0.902 118 R CB 1.086 31.404 30.300 0.030 0.000 1.073 118 R HN 0.567 nan 8.270 nan 0.000 0.457 119 M N 0.169 119.849 119.600 0.134 0.000 2.880 119 M HA 0.544 5.027 4.480 0.004 0.000 0.269 119 M C -2.939 173.529 176.300 0.281 0.000 1.248 119 M CA -2.620 52.770 55.300 0.151 0.000 0.821 119 M CB 2.163 34.820 32.600 0.095 0.000 1.650 119 M HN 0.126 nan 8.290 nan 0.000 0.479 120 P HA 0.169 nan 4.420 nan 0.000 0.271 120 P C -0.043 177.286 177.300 0.047 0.000 1.218 120 P CA -0.229 63.001 63.100 0.217 0.000 0.780 120 P CB 0.317 32.082 31.700 0.107 0.000 0.901 121 F N 2.843 122.496 119.950 -0.495 0.000 2.115 121 F HA -0.302 4.227 4.527 0.003 0.000 0.300 121 F C 2.239 177.840 175.800 -0.332 0.000 1.092 121 F CA 2.666 60.175 58.000 -0.818 0.000 1.245 121 F CB -0.860 37.464 39.000 -1.126 0.000 0.995 121 F HN 0.313 nan 8.300 nan 0.000 0.481 122 S N -0.590 115.007 115.700 -0.172 0.000 2.400 122 S HA -0.251 4.221 4.470 0.004 0.000 0.232 122 S C 1.997 176.480 174.600 -0.194 0.000 1.025 122 S CA 1.447 59.545 58.200 -0.170 0.000 0.993 122 S CB -0.641 62.526 63.200 -0.055 0.000 0.808 122 S HN 0.511 nan 8.310 nan 0.000 0.478 123 K N 0.669 120.983 120.400 -0.142 0.000 2.044 123 K HA 0.092 4.415 4.320 0.004 0.000 0.204 123 K C 2.194 178.709 176.600 -0.141 0.000 1.049 123 K CA 1.167 57.393 56.287 -0.101 0.000 0.945 123 K CB -0.483 31.997 32.500 -0.032 0.000 0.724 123 K HN 0.272 nan 8.250 nan 0.000 0.440 124 V N 2.223 122.027 119.914 -0.184 0.000 2.332 124 V HA -0.290 3.832 4.120 0.004 0.000 0.248 124 V C 2.149 178.073 176.094 -0.284 0.000 1.055 124 V CA 1.754 63.941 62.300 -0.188 0.000 1.038 124 V CB -0.444 31.285 31.823 -0.156 0.000 0.651 124 V HN 0.300 nan 8.190 nan 0.000 0.450 125 K N 0.058 120.174 120.400 -0.472 0.000 2.032 125 K HA -0.182 4.140 4.320 0.004 0.000 0.209 125 K C 2.332 178.797 176.600 -0.225 0.000 1.048 125 K CA 1.618 57.657 56.287 -0.414 0.000 0.927 125 K CB -0.438 31.761 32.500 -0.502 0.000 0.712 125 K HN 0.494 nan 8.250 nan 0.000 0.441 126 A N 1.244 123.955 122.820 -0.180 0.000 1.898 126 A HA -0.152 4.171 4.320 0.004 0.000 0.216 126 A C 2.063 179.599 177.584 -0.080 0.000 1.181 126 A CA 1.082 53.055 52.037 -0.107 0.000 0.620 126 A CB -0.486 18.464 19.000 -0.083 0.000 0.819 126 A HN 0.218 nan 8.150 nan 0.000 0.442 127 L N -0.074 121.099 121.223 -0.083 0.000 1.994 127 L HA -0.163 4.180 4.340 0.004 0.000 0.208 127 L C 2.533 179.378 176.870 -0.041 0.000 1.071 127 L CA 2.208 57.019 54.840 -0.048 0.000 0.745 127 L CB -1.012 41.023 42.059 -0.040 0.000 0.892 127 L HN 0.480 nan 8.230 nan 0.000 0.431 128 c N -1.190 117.361 118.600 -0.082 0.000 2.429 128 c HA -0.125 4.447 4.570 0.004 0.000 0.277 128 c C 2.909 176.954 174.090 -0.076 0.000 1.262 128 c CA 1.165 57.436 56.329 -0.098 0.000 1.733 128 c CB -1.188 41.218 42.510 -0.174 0.000 2.010 128 c HN 0.617 nan 8.230 nan 0.000 0.483 129 S N -0.068 115.584 115.700 -0.080 0.000 2.399 129 S HA -0.197 4.276 4.470 0.004 0.000 0.231 129 S C 1.852 176.446 174.600 -0.011 0.000 1.022 129 S CA 1.302 59.471 58.200 -0.051 0.000 0.983 129 S CB -0.405 62.760 63.200 -0.060 0.000 0.803 129 S HN 0.749 nan 8.310 nan 0.000 0.480 130 E N 0.763 120.959 120.200 -0.006 0.000 2.208 130 E HA -0.026 4.327 4.350 0.004 0.000 0.193 130 E C 1.205 177.832 176.600 0.046 0.000 0.988 130 E CA 0.626 57.034 56.400 0.012 0.000 0.828 130 E CB 0.002 29.704 29.700 0.004 0.000 0.763 130 E HN 0.437 nan 8.360 nan 0.000 0.478 131 L N 0.576 121.849 121.223 0.082 0.000 2.611 131 L HA 0.171 4.514 4.340 0.004 0.000 0.229 131 L C 0.020 177.051 176.870 0.268 0.000 1.137 131 L CA -0.199 54.744 54.840 0.172 0.000 0.901 131 L CB 0.165 42.386 42.059 0.271 0.000 1.098 131 L HN 0.069 nan 8.230 nan 0.000 0.456 132 R N 0.134 120.726 120.500 0.153 0.000 3.423 132 R HA -0.132 4.211 4.340 0.004 0.000 0.271 132 R C 0.116 176.507 176.300 0.153 0.000 1.093 132 R CA 0.741 56.926 56.100 0.142 0.000 0.730 132 R CB -2.543 27.846 30.300 0.149 0.000 1.190 132 R HN 0.508 nan 8.270 nan 0.000 0.437 133 G N -1.345 107.435 108.800 -0.033 0.000 3.022 133 G HA2 0.772 4.734 3.960 0.004 0.000 0.284 133 G HA3 0.772 4.734 3.960 0.004 0.000 0.284 133 G C -0.415 174.308 174.900 -0.295 0.000 1.375 133 G CA 0.316 45.163 45.100 -0.422 0.000 0.902 133 G HN 0.274 nan 8.290 nan 0.000 0.538 134 T N -3.299 111.044 114.554 -0.352 0.000 2.865 134 T HA 0.608 4.961 4.350 0.004 0.000 0.294 134 T C -0.458 174.123 174.700 -0.198 0.000 1.119 134 T CA -0.590 61.387 62.100 -0.206 0.000 1.007 134 T CB 1.244 70.037 68.868 -0.125 0.000 1.225 134 T HN 0.710 nan 8.240 nan 0.000 0.515 135 V N 1.889 121.725 119.914 -0.129 0.000 2.655 135 V HA 0.495 4.618 4.120 0.004 0.000 0.300 135 V C 1.489 177.571 176.094 -0.020 0.000 1.044 135 V CA -0.344 61.911 62.300 -0.075 0.000 1.095 135 V CB -0.182 31.621 31.823 -0.033 0.000 0.952 135 V HN 1.283 nan 8.190 nan 0.000 0.485 136 A N 6.233 129.050 122.820 -0.005 0.000 2.586 136 A HA 0.411 4.734 4.320 0.004 0.000 0.231 136 A C -0.162 177.421 177.584 -0.002 0.000 1.055 136 A CA 0.434 52.492 52.037 0.034 0.000 0.756 136 A CB -0.238 18.739 19.000 -0.037 0.000 0.988 136 A HN 0.768 nan 8.150 nan 0.000 0.509 137 I N 2.920 123.505 120.570 0.025 0.000 2.548 137 I HA 0.280 4.452 4.170 0.004 0.000 0.287 137 I C -2.722 173.405 176.117 0.016 0.000 1.103 137 I CA -1.839 59.458 61.300 -0.006 0.000 1.049 137 I CB 2.780 40.753 38.000 -0.045 0.000 1.232 137 I HN 0.350 nan 8.210 nan 0.000 0.429 138 P HA 0.328 nan 4.420 nan 0.000 0.292 138 P C 0.007 177.413 177.300 0.176 0.000 1.326 138 P CA -0.605 62.563 63.100 0.114 0.000 0.787 138 P CB 0.780 32.663 31.700 0.306 0.000 0.903 139 R N 2.300 122.811 120.500 0.018 0.000 2.300 139 R HA 0.171 4.514 4.340 0.004 0.000 0.199 139 R C 0.368 176.582 176.300 -0.143 0.000 0.920 139 R CA 0.438 56.541 56.100 0.006 0.000 1.046 139 R CB -0.524 29.754 30.300 -0.037 0.000 0.984 139 R HN 0.646 nan 8.270 nan 0.000 0.493 140 N N -3.090 115.318 118.700 -0.486 0.000 3.339 140 N HA 0.177 4.920 4.740 0.004 0.000 0.275 140 N C 0.040 174.874 175.510 -1.127 0.000 1.514 140 N CA -0.086 52.437 53.050 -0.879 0.000 0.879 140 N CB 0.051 38.338 38.487 -0.334 0.000 1.557 140 N HN -0.223 nan 8.380 nan 0.000 0.524 141 A N -0.596 121.759 122.820 -0.776 0.000 1.969 141 A HA -0.061 4.262 4.320 0.004 0.000 0.218 141 A C 1.434 178.923 177.584 -0.158 0.000 1.169 141 A CA 1.632 53.471 52.037 -0.330 0.000 0.635 141 A CB -0.867 18.090 19.000 -0.071 0.000 0.810 141 A HN 0.711 nan 8.150 nan 0.000 0.445 142 E N 0.408 120.524 120.200 -0.141 0.000 2.028 142 E HA -0.119 4.234 4.350 0.004 0.000 0.190 142 E C 1.917 178.500 176.600 -0.028 0.000 0.984 142 E CA 1.491 57.858 56.400 -0.054 0.000 0.800 142 E CB -0.328 29.355 29.700 -0.030 0.000 0.758 142 E HN 0.739 nan 8.360 nan 0.000 0.448 143 E N 0.308 120.485 120.200 -0.039 0.000 2.150 143 E HA -0.176 4.177 4.350 0.004 0.000 0.193 143 E C 1.858 178.384 176.600 -0.124 0.000 0.985 143 E CA 0.961 57.373 56.400 0.020 0.000 0.814 143 E CB -0.197 29.554 29.700 0.085 0.000 0.752 143 E HN 0.193 nan 8.360 nan 0.000 0.466 144 N N 1.264 119.907 118.700 -0.095 0.000 2.166 144 N HA -0.191 4.552 4.740 0.004 0.000 0.186 144 N C 1.776 177.269 175.510 -0.027 0.000 1.019 144 N CA 1.189 54.241 53.050 0.003 0.000 0.856 144 N CB 0.110 38.711 38.487 0.190 0.000 0.993 144 N HN -0.025 nan 8.380 nan 0.000 0.426 145 K N -0.146 120.238 120.400 -0.026 0.000 2.062 145 K HA -0.013 4.310 4.320 0.004 0.000 0.205 145 K C 1.908 178.482 176.600 -0.044 0.000 1.051 145 K CA 1.024 57.301 56.287 -0.016 0.000 0.941 145 K CB -0.203 32.297 32.500 0.001 0.000 0.719 145 K HN 0.224 nan 8.250 nan 0.000 0.440 146 A N 1.575 124.365 122.820 -0.050 0.000 1.908 146 A HA -0.173 4.149 4.320 0.004 0.000 0.218 146 A C 2.065 179.541 177.584 -0.180 0.000 1.181 146 A CA 1.569 53.596 52.037 -0.018 0.000 0.627 146 A CB -0.599 18.496 19.000 0.159 0.000 0.818 146 A HN 0.349 nan 8.150 nan 0.000 0.445 147 I N -0.788 119.507 120.570 -0.459 0.000 2.202 147 I HA -0.290 3.883 4.170 0.004 0.000 0.242 147 I C 2.818 178.805 176.117 -0.217 0.000 1.091 147 I CA 1.712 62.693 61.300 -0.531 0.000 1.368 147 I CB -0.491 37.142 38.000 -0.612 0.000 1.058 147 I HN 0.573 nan 8.210 nan 0.000 0.410 148 Q N 1.730 121.451 119.800 -0.133 0.000 2.045 148 Q HA -0.282 4.061 4.340 0.004 0.000 0.206 148 Q C 1.952 177.934 176.000 -0.030 0.000 0.991 148 Q CA 2.532 58.301 55.803 -0.056 0.000 0.851 148 Q CB -0.187 28.541 28.738 -0.017 0.000 0.911 148 Q HN 0.687 nan 8.270 nan 0.000 0.418 149 E N -0.770 119.418 120.200 -0.020 0.000 2.347 149 E HA -0.089 4.264 4.350 0.004 0.000 0.196 149 E C 1.817 178.434 176.600 0.029 0.000 1.008 149 E CA 0.974 57.380 56.400 0.009 0.000 0.852 149 E CB 0.082 29.792 29.700 0.017 0.000 0.783 149 E HN 0.223 nan 8.360 nan 0.000 0.505 150 V N 1.381 121.303 119.914 0.012 0.000 2.426 150 V HA -0.071 4.051 4.120 0.004 0.000 0.242 150 V C 2.469 178.588 176.094 0.041 0.000 1.036 150 V CA 1.490 63.809 62.300 0.032 0.000 1.044 150 V CB -0.108 31.732 31.823 0.028 0.000 0.688 150 V HN 0.439 nan 8.190 nan 0.000 0.462 151 A N -1.081 121.743 122.820 0.006 0.000 1.877 151 A HA -0.188 4.135 4.320 0.004 0.000 0.216 151 A C 1.783 179.429 177.584 0.104 0.000 1.186 151 A CA 1.983 54.037 52.037 0.028 0.000 0.620 151 A CB -0.209 18.776 19.000 -0.025 0.000 0.822 151 A HN 0.419 nan 8.150 nan 0.000 0.443 152 K N -1.973 118.462 120.400 0.058 0.000 3.575 152 K HA -0.161 4.161 4.320 0.004 0.000 0.272 152 K C 0.521 177.129 176.600 0.013 0.000 1.019 152 K CA 2.006 58.317 56.287 0.041 0.000 1.123 152 K CB -2.647 29.885 32.500 0.052 0.000 1.364 152 K HN 0.850 nan 8.250 nan 0.000 0.482 153 T N -2.945 111.618 114.554 0.015 0.000 2.716 153 T HA 0.552 4.904 4.350 0.004 0.000 0.286 153 T C -0.145 174.533 174.700 -0.037 0.000 1.052 153 T CA -0.595 61.498 62.100 -0.011 0.000 1.024 153 T CB 1.898 70.763 68.868 -0.005 0.000 1.349 153 T HN -0.061 nan 8.240 nan 0.000 0.525 154 S N 0.966 116.628 115.700 -0.063 0.000 2.481 154 S HA 0.551 5.024 4.470 0.004 0.000 0.282 154 S C 0.126 174.632 174.600 -0.155 0.000 1.243 154 S CA -0.662 57.472 58.200 -0.109 0.000 1.078 154 S CB -0.471 62.653 63.200 -0.127 0.000 0.916 154 S HN 0.993 nan 8.310 nan 0.000 0.495 155 A N 3.424 126.151 122.820 -0.155 0.000 2.365 155 A HA 0.775 5.097 4.320 0.004 0.000 0.318 155 A C -0.547 176.951 177.584 -0.143 0.000 1.091 155 A CA -0.716 51.238 52.037 -0.138 0.000 0.763 155 A CB 0.469 19.427 19.000 -0.070 0.000 1.248 155 A HN 0.567 nan 8.150 nan 0.000 0.442 156 F N 0.948 120.902 119.950 0.006 0.000 2.518 156 F HA 0.354 4.884 4.527 0.004 0.000 0.359 156 F C 0.581 176.387 175.800 0.010 0.000 1.118 156 F CA 0.415 58.449 58.000 0.058 0.000 1.287 156 F CB 0.518 39.712 39.000 0.323 0.000 1.132 156 F HN 0.342 nan 8.300 nan 0.000 0.587 157 L N 1.468 122.788 121.223 0.162 0.000 2.334 157 L HA 0.477 4.820 4.340 0.004 0.000 0.270 157 L C 0.961 177.938 176.870 0.177 0.000 1.018 157 L CA -0.947 53.883 54.840 -0.017 0.000 0.811 157 L CB 1.497 43.318 42.059 -0.397 0.000 1.271 157 L HN 0.718 nan 8.230 nan 0.000 0.443 158 G N 2.756 111.656 108.800 0.167 0.000 3.353 158 G HA2 0.421 4.384 3.960 0.004 0.000 0.247 158 G HA3 0.421 4.384 3.960 0.004 0.000 0.247 158 G C -0.172 174.879 174.900 0.252 0.000 1.025 158 G CA 0.072 45.349 45.100 0.295 0.000 1.863 158 G HN 0.344 nan 8.290 nan 0.000 0.635 159 I N 0.679 121.316 120.570 0.112 0.000 2.569 159 I HA 0.524 4.696 4.170 0.004 0.000 0.290 159 I C -0.182 175.970 176.117 0.059 0.000 1.088 159 I CA -0.753 60.606 61.300 0.097 0.000 1.047 159 I CB 2.752 40.768 38.000 0.027 0.000 1.237 159 I HN 0.168 nan 8.210 nan 0.000 0.421 160 T N -0.164 114.467 114.554 0.128 0.000 2.843 160 T HA 0.424 4.777 4.350 0.004 0.000 0.302 160 T C -0.950 173.698 174.700 -0.086 0.000 1.232 160 T CA -0.688 61.447 62.100 0.058 0.000 1.009 160 T CB 2.179 70.979 68.868 -0.114 0.000 1.254 160 T HN 0.681 nan 8.240 nan 0.000 0.504 161 D N -0.470 119.681 120.400 -0.415 0.000 2.696 161 D HA 0.167 4.809 4.640 0.004 0.000 0.269 161 D C 0.663 176.763 176.300 -0.334 0.000 1.319 161 D CA -0.411 53.217 54.000 -0.621 0.000 0.826 161 D CB 0.103 40.066 40.800 -1.396 0.000 1.086 161 D HN 0.771 nan 8.370 nan 0.000 0.481 162 E N 0.095 120.178 120.200 -0.194 0.000 2.160 162 E HA -0.116 4.237 4.350 0.004 0.000 0.195 162 E C 1.764 178.305 176.600 -0.099 0.000 0.991 162 E CA 0.909 57.238 56.400 -0.119 0.000 0.810 162 E CB 0.346 30.005 29.700 -0.067 0.000 0.742 162 E HN 0.150 nan 8.360 nan 0.000 0.466 163 V N 0.532 120.388 119.914 -0.097 0.000 2.232 163 V HA -0.107 4.015 4.120 0.004 0.000 0.239 163 V C 1.098 177.141 176.094 -0.085 0.000 1.040 163 V CA 1.396 63.653 62.300 -0.071 0.000 0.996 163 V CB -0.042 31.750 31.823 -0.053 0.000 0.638 163 V HN 0.148 nan 8.190 nan 0.000 0.453 164 T N 0.639 115.129 114.554 -0.108 0.000 2.770 164 T HA 0.340 4.692 4.350 0.004 0.000 0.283 164 T C -0.492 174.110 174.700 -0.163 0.000 0.988 164 T CA -0.244 61.792 62.100 -0.105 0.000 0.957 164 T CB 1.474 70.298 68.868 -0.074 0.000 0.930 164 T HN 0.360 nan 8.240 nan 0.000 0.443 165 E N 1.982 122.094 120.200 -0.145 0.000 2.493 165 E HA 0.335 4.687 4.350 0.004 0.000 0.255 165 E C 1.360 177.864 176.600 -0.160 0.000 0.999 165 E CA 1.465 57.760 56.400 -0.174 0.000 0.934 165 E CB -0.394 29.239 29.700 -0.111 0.000 0.940 165 E HN 0.881 nan 8.360 nan 0.000 0.473 166 G N 4.343 113.005 108.800 -0.231 0.000 2.284 166 G HA2 -0.249 3.714 3.960 0.004 0.000 0.230 166 G HA3 -0.249 3.714 3.960 0.004 0.000 0.230 166 G C -0.065 174.816 174.900 -0.031 0.000 1.021 166 G CA 0.154 45.205 45.100 -0.082 0.000 0.619 166 G HN 0.522 nan 8.290 nan 0.000 0.510 167 Q N 0.809 120.529 119.800 -0.134 0.000 2.503 167 Q HA 0.535 4.878 4.340 0.004 0.000 0.227 167 Q C -0.495 175.435 176.000 -0.117 0.000 1.109 167 Q CA -0.271 55.501 55.803 -0.052 0.000 0.922 167 Q CB 0.022 28.729 28.738 -0.052 0.000 1.249 167 Q HN 0.397 nan 8.270 nan 0.000 0.530 168 F N 2.421 122.393 119.950 0.037 0.000 2.443 168 F HA 0.269 4.799 4.527 0.004 0.000 0.353 168 F C 0.749 176.498 175.800 -0.086 0.000 1.101 168 F CA 0.269 58.284 58.000 0.026 0.000 1.226 168 F CB 0.655 39.745 39.000 0.150 0.000 1.140 168 F HN 0.210 nan 8.300 nan 0.000 0.557 169 M N 2.982 122.600 119.600 0.029 0.000 2.644 169 M HA 0.346 4.829 4.480 0.004 0.000 0.304 169 M C -0.989 175.265 176.300 -0.076 0.000 1.215 169 M CA -0.997 54.243 55.300 -0.100 0.000 0.871 169 M CB 1.847 34.431 32.600 -0.027 0.000 1.740 169 M HN 0.342 nan 8.290 nan 0.000 0.464 170 Y N -0.027 120.343 120.300 0.117 0.000 2.301 170 Y HA 0.193 4.745 4.550 0.004 0.000 0.328 170 Y C 1.668 177.622 175.900 0.091 0.000 1.242 170 Y CA -0.531 57.629 58.100 0.100 0.000 1.323 170 Y CB 0.193 38.706 38.460 0.087 0.000 1.266 170 Y HN 0.513 nan 8.280 nan 0.000 0.527 171 V N -1.654 118.422 119.914 0.270 0.000 2.720 171 V HA -0.182 3.940 4.120 0.004 0.000 0.256 171 V C 1.229 177.404 176.094 0.135 0.000 1.082 171 V CA 2.009 64.419 62.300 0.184 0.000 1.101 171 V CB -1.536 30.392 31.823 0.174 0.000 0.693 171 V HN 0.930 nan 8.190 nan 0.000 0.479 172 T N -2.019 112.627 114.554 0.153 0.000 3.129 172 T HA 0.518 4.871 4.350 0.004 0.000 0.251 172 T C 1.020 175.795 174.700 0.125 0.000 1.117 172 T CA 0.493 62.654 62.100 0.102 0.000 1.034 172 T CB -0.464 68.439 68.868 0.059 0.000 0.968 172 T HN 1.776 nan 8.240 nan 0.000 0.526 173 G N -0.440 108.461 108.800 0.168 0.000 2.663 173 G HA2 0.443 4.406 3.960 0.004 0.000 0.686 173 G HA3 0.443 4.406 3.960 0.004 0.000 0.686 173 G C -0.014 175.019 174.900 0.222 0.000 1.246 173 G CA -0.601 44.587 45.100 0.147 0.000 0.795 173 G HN 1.869 nan 8.290 nan 0.000 0.627 174 G N -0.064 108.829 108.800 0.156 0.000 2.675 174 G HA2 0.327 4.290 3.960 0.004 0.000 0.686 174 G HA3 0.327 4.290 3.960 0.004 0.000 0.686 174 G C -0.207 174.724 174.900 0.052 0.000 1.215 174 G CA 0.124 45.327 45.100 0.171 0.000 0.777 174 G HN 1.163 nan 8.290 nan 0.000 0.638 175 R N -0.073 120.446 120.500 0.032 0.000 2.490 175 R HA 0.401 4.744 4.340 0.004 0.000 0.280 175 R C 0.664 176.871 176.300 -0.154 0.000 1.077 175 R CA -0.817 55.254 56.100 -0.049 0.000 1.065 175 R CB 1.109 31.423 30.300 0.023 0.000 1.003 175 R HN 0.621 nan 8.270 nan 0.000 0.470 176 L N 3.120 124.190 121.223 -0.255 0.000 2.559 176 L HA -0.062 4.281 4.340 0.004 0.000 0.274 176 L C 1.137 178.045 176.870 0.064 0.000 1.205 176 L CA 1.020 55.715 54.840 -0.242 0.000 0.907 176 L CB 0.775 42.815 42.059 -0.032 0.000 1.153 176 L HN 0.850 nan 8.230 nan 0.000 0.490 177 T N 2.541 117.240 114.554 0.240 0.000 3.395 177 T HA 0.093 4.445 4.350 0.004 0.000 0.230 177 T C 0.462 175.285 174.700 0.205 0.000 0.958 177 T CA 0.224 62.461 62.100 0.229 0.000 1.377 177 T CB -0.698 68.332 68.868 0.271 0.000 1.124 177 T HN 0.416 nan 8.240 nan 0.000 0.425 178 Y N 3.383 123.764 120.300 0.136 0.000 2.346 178 Y HA 0.499 5.051 4.550 0.004 0.000 0.330 178 Y C -0.158 175.690 175.900 -0.086 0.000 1.178 178 Y CA -0.469 57.645 58.100 0.023 0.000 1.331 178 Y CB 0.733 39.218 38.460 0.041 0.000 1.253 178 Y HN 0.677 nan 8.280 nan 0.000 0.529 179 S N 3.401 118.387 115.700 -1.190 0.000 2.607 179 S HA 0.399 4.871 4.470 0.004 0.000 0.273 179 S C -1.245 172.120 174.600 -2.059 0.000 1.148 179 S CA -1.080 56.097 58.200 -1.705 0.000 0.833 179 S CB 1.727 64.355 63.200 -0.953 0.000 1.130 179 S HN 0.708 nan 8.310 nan 0.000 0.470 180 N N -0.028 117.136 118.700 -2.559 0.000 2.628 180 N HA 0.288 5.030 4.740 0.004 0.000 0.299 180 N C -1.622 173.245 175.510 -1.071 0.000 1.834 180 N CA -0.521 51.603 53.050 -1.544 0.000 0.871 180 N CB 0.037 37.768 38.487 -1.260 0.000 1.377 180 N HN 0.732 nan 8.380 nan 0.000 0.493 181 W N 1.436 122.328 121.300 -0.680 0.000 2.187 181 W HA 0.146 4.808 4.660 0.003 0.000 0.348 181 W C 1.209 177.618 176.519 -0.184 0.000 1.282 181 W CA -0.341 56.836 57.345 -0.280 0.000 1.271 181 W CB 0.676 30.010 29.460 -0.210 0.000 1.170 181 W HN -0.011 nan 8.180 nan 0.000 0.583 182 K N 2.052 122.601 120.400 0.248 0.000 2.098 182 K HA 0.164 4.486 4.320 0.004 0.000 0.257 182 K C 0.007 176.652 176.600 0.074 0.000 0.999 182 K CA -0.666 55.691 56.287 0.116 0.000 0.924 182 K CB 0.506 33.080 32.500 0.123 0.000 1.028 182 K HN 0.264 nan 8.250 nan 0.000 0.466 183 K N 2.539 122.956 120.400 0.029 0.000 2.511 183 K HA -0.115 4.208 4.320 0.004 0.000 0.280 183 K C -0.662 175.935 176.600 -0.006 0.000 1.008 183 K CA 0.906 57.195 56.287 0.003 0.000 1.050 183 K CB 0.137 32.636 32.500 -0.002 0.000 0.889 183 K HN 0.722 nan 8.250 nan 0.000 0.484 184 D N 1.194 121.574 120.400 -0.033 0.000 3.099 184 D HA -0.132 4.511 4.640 0.004 0.000 0.213 184 D C -0.543 175.707 176.300 -0.083 0.000 1.121 184 D CA 1.182 55.151 54.000 -0.050 0.000 0.951 184 D CB -0.336 40.449 40.800 -0.025 0.000 1.102 184 D HN 0.527 nan 8.370 nan 0.000 0.423 185 E N 0.363 120.491 120.200 -0.121 0.000 2.238 185 E HA 0.433 4.785 4.350 0.004 0.000 0.267 185 E C -2.299 173.902 176.600 -0.665 0.000 0.887 185 E CA -1.591 54.664 56.400 -0.243 0.000 0.769 185 E CB 2.356 32.069 29.700 0.021 0.000 1.187 185 E HN 0.002 nan 8.360 nan 0.000 0.416 186 P HA 0.185 nan 4.420 nan 0.000 0.284 186 P C -0.031 177.085 177.300 -0.307 0.000 1.253 186 P CA -0.301 62.333 63.100 -0.777 0.000 0.800 186 P CB 0.916 32.016 31.700 -1.000 0.000 0.961 187 N N 0.576 119.197 118.700 -0.132 0.000 2.171 187 N HA -0.023 4.720 4.740 0.004 0.000 0.212 187 N C 0.148 175.665 175.510 0.012 0.000 1.184 187 N CA -0.063 52.961 53.050 -0.044 0.000 0.888 187 N CB -0.802 37.688 38.487 0.004 0.000 1.038 187 N HN 0.318 nan 8.380 nan 0.000 0.517 188 D N 0.971 121.396 120.400 0.041 0.000 2.692 188 D HA -0.287 4.355 4.640 0.004 0.000 0.233 188 D C -0.425 175.912 176.300 0.062 0.000 1.172 188 D CA 0.591 54.628 54.000 0.060 0.000 0.636 188 D CB -1.560 39.250 40.800 0.016 0.000 1.028 188 D HN 0.507 nan 8.370 nan 0.000 0.419 189 H N -0.036 119.040 119.070 0.009 0.000 3.038 189 H HA 0.307 4.866 4.556 0.004 0.000 0.338 189 H C 1.638 176.972 175.328 0.010 0.000 1.041 189 H CA 2.002 58.054 56.048 0.007 0.000 1.394 189 H CB 0.255 30.024 29.762 0.011 0.000 1.357 189 H HN 0.535 nan 8.280 nan 0.000 0.600 190 G N 3.202 111.577 108.800 -0.709 0.000 2.591 190 G HA2 -0.409 3.554 3.960 0.004 0.000 0.298 190 G HA3 -0.409 3.554 3.960 0.004 0.000 0.298 190 G C 1.247 176.069 174.900 -0.131 0.000 1.195 190 G CA 1.663 46.540 45.100 -0.372 0.000 0.989 190 G HN 0.907 nan 8.290 nan 0.000 0.551 191 S N 0.620 116.297 115.700 -0.039 0.000 2.481 191 S HA 0.433 4.905 4.470 0.004 0.000 0.231 191 S C 1.439 176.035 174.600 -0.008 0.000 0.996 191 S CA 1.252 59.442 58.200 -0.018 0.000 0.942 191 S CB -0.075 63.129 63.200 0.006 0.000 0.768 191 S HN 2.686 nan 8.310 nan 0.000 0.520 192 G N -0.057 108.750 108.800 0.011 0.000 2.317 192 G HA2 0.327 4.289 3.960 0.004 0.000 0.445 192 G HA3 0.327 4.289 3.960 0.004 0.000 0.445 192 G C -1.930 173.007 174.900 0.062 0.000 1.486 192 G CA -1.063 44.050 45.100 0.020 0.000 0.991 192 G HN 0.150 nan 8.290 nan 0.000 0.660 193 E N 0.311 120.555 120.200 0.073 0.000 2.528 193 E HA 0.272 4.625 4.350 0.004 0.000 0.277 193 E C -0.877 175.800 176.600 0.129 0.000 0.980 193 E CA -0.657 55.814 56.400 0.117 0.000 0.796 193 E CB 1.531 31.323 29.700 0.153 0.000 1.427 193 E HN 0.378 nan 8.360 nan 0.000 0.394 194 D N 0.791 121.237 120.400 0.076 0.000 2.360 194 D HA 0.077 4.720 4.640 0.004 0.000 0.210 194 D C 0.283 176.624 176.300 0.068 0.000 1.047 194 D CA 0.254 54.270 54.000 0.026 0.000 0.854 194 D CB 0.433 41.196 40.800 -0.061 0.000 0.936 194 D HN 0.248 nan 8.370 nan 0.000 0.514 195 c N 0.169 118.813 118.600 0.073 0.000 2.407 195 c HA 0.690 5.262 4.570 0.004 0.000 0.366 195 c C 0.160 174.339 174.090 0.148 0.000 1.213 195 c CA -0.627 55.665 56.329 -0.062 0.000 2.011 195 c CB 2.092 44.451 42.510 -0.252 0.000 2.306 195 c HN -0.086 nan 8.230 nan 0.000 0.527 196 V N 1.190 121.126 119.914 0.038 0.000 2.823 196 V HA 0.766 4.889 4.120 0.004 0.000 0.312 196 V C -0.263 175.790 176.094 -0.068 0.000 1.072 196 V CA -0.348 61.937 62.300 -0.026 0.000 0.937 196 V CB 2.063 33.704 31.823 -0.304 0.000 1.013 196 V HN 1.027 nan 8.190 nan 0.000 0.430 197 T N 1.029 115.493 114.554 -0.150 0.000 2.916 197 T HA 0.670 5.023 4.350 0.004 0.000 0.298 197 T C -0.703 173.848 174.700 -0.249 0.000 1.031 197 T CA -0.396 61.573 62.100 -0.219 0.000 0.993 197 T CB 1.888 70.608 68.868 -0.246 0.000 1.045 197 T HN 0.716 nan 8.240 nan 0.000 0.454 198 I N 4.423 124.823 120.570 -0.282 0.000 2.312 198 I HA 0.476 4.649 4.170 0.004 0.000 0.291 198 I C 0.277 176.357 176.117 -0.062 0.000 1.031 198 I CA -0.863 60.338 61.300 -0.165 0.000 1.293 198 I CB 0.324 38.217 38.000 -0.178 0.000 1.403 198 I HN 0.731 nan 8.210 nan 0.000 0.484 199 V N 2.951 122.871 119.914 0.011 0.000 3.083 199 V HA 0.269 4.392 4.120 0.004 0.000 0.306 199 V C 0.934 177.034 176.094 0.009 0.000 1.077 199 V CA -0.103 62.196 62.300 -0.001 0.000 1.073 199 V CB 1.049 32.881 31.823 0.016 0.000 1.081 199 V HN 0.878 nan 8.190 nan 0.000 0.474 200 D N 2.226 122.623 120.400 -0.004 0.000 2.565 200 D HA -0.313 4.329 4.640 0.004 0.000 0.189 200 D C 1.437 177.744 176.300 0.010 0.000 1.052 200 D CA 2.696 56.696 54.000 -0.001 0.000 0.889 200 D CB -0.390 40.407 40.800 -0.005 0.000 0.911 200 D HN 0.998 nan 8.370 nan 0.000 0.464 201 N N -0.834 117.877 118.700 0.019 0.000 2.449 201 N HA 0.115 4.858 4.740 0.004 0.000 0.191 201 N C 1.320 176.852 175.510 0.038 0.000 1.161 201 N CA 0.837 53.901 53.050 0.023 0.000 0.863 201 N CB 0.484 38.982 38.487 0.019 0.000 0.980 201 N HN 0.348 nan 8.380 nan 0.000 0.458 202 G N -0.625 108.210 108.800 0.059 0.000 2.241 202 G HA2 -0.262 3.700 3.960 0.004 0.000 0.244 202 G HA3 -0.262 3.700 3.960 0.004 0.000 0.244 202 G C -0.133 174.871 174.900 0.175 0.000 0.998 202 G CA 0.184 45.346 45.100 0.104 0.000 0.621 202 G HN 0.320 nan 8.290 nan 0.000 0.519 203 L N 0.049 121.344 121.223 0.120 0.000 2.464 203 L HA 0.497 4.839 4.340 0.004 0.000 0.264 203 L C 0.726 177.782 176.870 0.310 0.000 1.199 203 L CA -0.687 54.219 54.840 0.109 0.000 0.818 203 L CB 0.266 42.359 42.059 0.057 0.000 1.102 203 L HN 0.166 nan 8.230 nan 0.000 0.473 204 W N 0.932 122.179 121.300 -0.088 0.000 2.509 204 W HA 0.440 5.104 4.660 0.006 0.000 0.351 204 W C -0.115 176.481 176.519 0.128 0.000 1.107 204 W CA -1.045 56.225 57.345 -0.125 0.000 1.264 204 W CB 0.644 29.776 29.460 -0.547 0.000 1.312 204 W HN 0.338 nan 8.180 nan 0.000 0.608 205 N N 1.409 120.330 118.700 0.369 0.000 2.369 205 N HA 0.149 4.891 4.740 0.004 0.000 0.287 205 N C -1.525 174.215 175.510 0.383 0.000 1.067 205 N CA -0.468 52.802 53.050 0.367 0.000 0.888 205 N CB 1.306 39.892 38.487 0.165 0.000 1.616 205 N HN 0.337 nan 8.380 nan 0.000 0.482 206 D N 2.793 123.457 120.400 0.440 0.000 2.350 206 D HA 0.338 4.980 4.640 0.004 0.000 0.249 206 D C -0.402 176.028 176.300 0.218 0.000 1.119 206 D CA -0.052 54.163 54.000 0.358 0.000 0.886 206 D CB 1.221 42.226 40.800 0.341 0.000 1.195 206 D HN 0.454 nan 8.370 nan 0.000 0.437 207 I N 0.366 121.059 120.570 0.205 0.000 2.994 207 I HA 0.210 4.383 4.170 0.004 0.000 0.306 207 I C -0.420 175.809 176.117 0.188 0.000 1.195 207 I CA -0.632 60.766 61.300 0.163 0.000 1.001 207 I CB 2.279 40.346 38.000 0.113 0.000 1.244 207 I HN 0.445 nan 8.210 nan 0.000 0.437 208 S N 3.260 119.056 115.700 0.160 0.000 2.546 208 S HA -0.009 4.463 4.470 0.004 0.000 0.290 208 S C 1.185 175.907 174.600 0.203 0.000 1.290 208 S CA -0.111 58.176 58.200 0.145 0.000 1.069 208 S CB 0.128 63.402 63.200 0.123 0.000 0.846 208 S HN 0.772 nan 8.310 nan 0.000 0.495 209 c N 4.197 122.863 118.600 0.111 0.000 2.437 209 c HA 0.022 4.595 4.570 0.004 0.000 0.283 209 c C 2.395 176.554 174.090 0.115 0.000 1.424 209 c CA 0.087 56.439 56.329 0.038 0.000 1.782 209 c CB -1.317 41.163 42.510 -0.050 0.000 1.833 209 c HN 0.841 nan 8.230 nan 0.000 0.532 210 Q N 0.841 120.721 119.800 0.133 0.000 2.432 210 Q HA 0.100 4.443 4.340 0.004 0.000 0.205 210 Q C 0.943 177.048 176.000 0.175 0.000 0.945 210 Q CA 0.671 56.549 55.803 0.126 0.000 0.924 210 Q CB -0.060 28.730 28.738 0.086 0.000 1.016 210 Q HN 0.631 nan 8.270 nan 0.000 0.503 211 K N 0.588 121.137 120.400 0.249 0.000 2.149 211 K HA 0.208 4.531 4.320 0.004 0.000 0.245 211 K C -0.318 176.460 176.600 0.295 0.000 1.024 211 K CA -0.110 56.309 56.287 0.220 0.000 0.899 211 K CB 0.525 33.123 32.500 0.164 0.000 1.038 211 K HN -0.121 nan 8.250 nan 0.000 0.496 212 K N 2.166 122.659 120.400 0.155 0.000 2.339 212 K HA 0.267 4.589 4.320 0.004 0.000 0.264 212 K C -0.567 176.032 176.600 -0.002 0.000 0.986 212 K CA -0.675 55.698 56.287 0.143 0.000 0.866 212 K CB 1.204 33.759 32.500 0.093 0.000 1.103 212 K HN 0.252 nan 8.250 nan 0.000 0.441 213 K N 1.247 121.612 120.400 -0.059 0.000 2.444 213 K HA 0.344 4.666 4.320 0.004 0.000 0.252 213 K C -0.333 176.233 176.600 -0.057 0.000 0.993 213 K CA -0.863 55.266 56.287 -0.264 0.000 0.847 213 K CB 1.699 33.665 32.500 -0.890 0.000 1.340 213 K HN 0.400 nan 8.250 nan 0.000 0.446 214 T N 1.461 115.978 114.554 -0.061 0.000 2.934 214 T HA 0.142 4.494 4.350 0.004 0.000 0.306 214 T C 0.120 174.850 174.700 0.050 0.000 1.042 214 T CA 0.022 62.129 62.100 0.012 0.000 1.145 214 T CB 0.259 69.134 68.868 0.012 0.000 0.982 214 T HN 0.534 nan 8.240 nan 0.000 0.544 215 A N 3.691 126.543 122.820 0.054 0.000 2.269 215 A HA 0.567 4.890 4.320 0.004 0.000 0.302 215 A C -0.247 177.335 177.584 -0.002 0.000 1.266 215 A CA -0.570 51.495 52.037 0.047 0.000 0.894 215 A CB 0.249 19.267 19.000 0.030 0.000 1.147 215 A HN 0.683 nan 8.150 nan 0.000 0.537 216 V N 3.035 122.947 119.914 -0.004 0.000 2.483 216 V HA 0.304 4.426 4.120 0.004 0.000 0.297 216 V C -0.205 175.867 176.094 -0.037 0.000 1.027 216 V CA -0.605 61.676 62.300 -0.030 0.000 0.855 216 V CB 1.133 32.931 31.823 -0.042 0.000 0.995 216 V HN 1.020 nan 8.190 nan 0.000 0.424 217 c N 4.045 122.608 118.600 -0.063 0.000 2.399 217 c HA 0.797 5.370 4.570 0.004 0.000 0.348 217 c C 0.203 174.162 174.090 -0.218 0.000 1.183 217 c CA -0.710 55.509 56.329 -0.184 0.000 2.023 217 c CB 1.150 43.507 42.510 -0.255 0.000 2.361 217 c HN 1.021 nan 8.230 nan 0.000 0.521 218 E N 0.474 120.435 120.200 -0.398 0.000 2.277 218 E HA 0.782 5.134 4.350 0.004 0.000 0.266 218 E C -1.822 174.323 176.600 -0.758 0.000 0.901 218 E CA -0.439 55.757 56.400 -0.340 0.000 0.782 218 E CB 1.349 31.048 29.700 -0.003 0.000 1.228 218 E HN 0.498 nan 8.360 nan 0.000 0.424 219 F N 0.823 120.692 119.950 -0.136 0.000 2.565 219 F HA 0.421 4.950 4.527 0.004 0.000 0.313 219 F C -2.202 173.568 175.800 -0.050 0.000 1.091 219 F CA -2.505 55.480 58.000 -0.024 0.000 0.915 219 F CB 1.922 40.993 39.000 0.118 0.000 1.208 219 F HN 0.328 nan 8.300 nan 0.000 0.453 220 P HA 0.047 nan 4.420 nan 0.000 0.267 220 P C -0.386 176.938 177.300 0.040 0.000 1.201 220 P CA -0.030 63.096 63.100 0.043 0.000 0.775 220 P CB 0.545 32.272 31.700 0.045 0.000 0.854 221 A N 0.000 122.818 122.820 -0.003 0.000 2.254 221 A HA 0.000 4.323 4.320 0.004 0.000 0.244 221 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 221 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486