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 4kmb_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 1.594 122.162 120.570 -0.002 0.000 2.103 74 I HA -0.322 3.849 4.170 0.003 0.000 0.241 74 I C 2.231 178.346 176.117 -0.002 0.000 1.036 74 I CA 2.772 64.070 61.300 -0.002 0.000 1.300 74 I CB -1.696 36.303 38.000 -0.002 0.000 1.010 74 I HN 0.585 nan 8.210 nan 0.000 0.406 75 E N 0.291 120.490 120.200 -0.002 0.000 2.110 75 E HA -0.139 4.213 4.350 0.003 0.000 0.193 75 E C 2.279 178.878 176.600 -0.002 0.000 0.988 75 E CA 0.952 57.350 56.400 -0.002 0.000 0.804 75 E CB -0.295 29.404 29.700 -0.002 0.000 0.745 75 E HN 0.354 nan 8.360 nan 0.000 0.458 76 V N 0.866 120.779 119.914 -0.002 0.000 2.323 76 V HA -0.235 3.887 4.120 0.003 0.000 0.244 76 V C 2.265 178.358 176.094 -0.003 0.000 1.041 76 V CA 1.750 64.049 62.300 -0.002 0.000 1.025 76 V CB -0.389 31.433 31.823 -0.002 0.000 0.656 76 V HN 0.182 nan 8.190 nan 0.000 0.451 77 K N -0.269 120.129 120.400 -0.003 0.000 2.057 77 K HA -0.209 4.113 4.320 0.003 0.000 0.207 77 K C 2.148 178.746 176.600 -0.003 0.000 1.049 77 K CA 1.544 57.829 56.287 -0.003 0.000 0.931 77 K CB -0.213 32.285 32.500 -0.002 0.000 0.714 77 K HN 0.311 nan 8.250 nan 0.000 0.440 78 L N 0.848 122.069 121.223 -0.003 0.000 2.027 78 L HA -0.072 4.269 4.340 0.003 0.000 0.206 78 L C 2.172 179.040 176.870 -0.003 0.000 1.074 78 L CA 2.067 56.906 54.840 -0.003 0.000 0.745 78 L CB -0.786 41.271 42.059 -0.002 0.000 0.898 78 L HN 0.200 nan 8.230 nan 0.000 0.433 79 A N -0.518 122.300 122.820 -0.003 0.000 1.902 79 A HA -0.259 4.062 4.320 0.003 0.000 0.217 79 A C 2.103 179.684 177.584 -0.004 0.000 1.181 79 A CA 2.142 54.178 52.037 -0.003 0.000 0.623 79 A CB -1.022 17.976 19.000 -0.003 0.000 0.818 79 A HN 0.705 nan 8.150 nan 0.000 0.443 80 N N -0.765 117.933 118.700 -0.004 0.000 2.120 80 N HA -0.112 4.630 4.740 0.003 0.000 0.188 80 N C 1.823 177.331 175.510 -0.004 0.000 1.024 80 N CA 1.541 54.588 53.050 -0.004 0.000 0.852 80 N CB -0.241 38.244 38.487 -0.004 0.000 1.003 80 N HN 0.459 nan 8.380 nan 0.000 0.424 81 M N 0.721 120.319 119.600 -0.004 0.000 2.229 81 M HA -0.114 4.368 4.480 0.003 0.000 0.264 81 M C 1.553 177.850 176.300 -0.004 0.000 1.063 81 M CA 1.340 56.638 55.300 -0.004 0.000 1.114 81 M CB -0.045 32.552 32.600 -0.004 0.000 1.387 81 M HN 0.157 nan 8.290 nan 0.000 0.420 82 E N 0.328 120.526 120.200 -0.004 0.000 2.150 82 E HA -0.116 4.236 4.350 0.003 0.000 0.193 82 E C 2.083 178.680 176.600 -0.005 0.000 0.985 82 E CA 1.099 57.497 56.400 -0.004 0.000 0.814 82 E CB -0.104 29.594 29.700 -0.004 0.000 0.752 82 E HN 0.498 nan 8.360 nan 0.000 0.466 83 A N 1.504 124.321 122.820 -0.005 0.000 1.898 83 A HA -0.221 4.101 4.320 0.003 0.000 0.216 83 A C 1.916 179.497 177.584 -0.006 0.000 1.181 83 A CA 1.331 53.364 52.037 -0.006 0.000 0.620 83 A CB -0.320 18.677 19.000 -0.006 0.000 0.819 83 A HN 0.138 nan 8.150 nan 0.000 0.442 84 E N -0.271 119.925 120.200 -0.006 0.000 2.072 84 E HA -0.130 4.222 4.350 0.003 0.000 0.191 84 E C 1.868 178.464 176.600 -0.007 0.000 0.985 84 E CA 1.119 57.515 56.400 -0.007 0.000 0.801 84 E CB -0.275 29.422 29.700 -0.006 0.000 0.750 84 E HN 0.682 nan 8.360 nan 0.000 0.452 85 I N 1.474 122.040 120.570 -0.006 0.000 2.226 85 I HA -0.299 3.873 4.170 0.003 0.000 0.245 85 I C 1.762 177.875 176.117 -0.007 0.000 1.100 85 I CA 1.314 62.611 61.300 -0.006 0.000 1.374 85 I CB -0.370 37.627 38.000 -0.005 0.000 1.057 85 I HN 0.143 nan 8.210 nan 0.000 0.413 86 N N -0.256 118.440 118.700 -0.007 0.000 2.244 86 N HA -0.134 4.608 4.740 0.003 0.000 0.183 86 N C 1.616 177.121 175.510 -0.009 0.000 1.016 86 N CA 1.522 54.567 53.050 -0.007 0.000 0.866 86 N CB -0.061 38.422 38.487 -0.007 0.000 0.980 86 N HN 0.271 nan 8.380 nan 0.000 0.430 87 T N 1.014 115.562 114.554 -0.009 0.000 2.821 87 T HA -0.039 4.313 4.350 0.003 0.000 0.267 87 T C 1.745 176.438 174.700 -0.011 0.000 1.046 87 T CA 0.532 62.625 62.100 -0.011 0.000 1.139 87 T CB -0.119 68.743 68.868 -0.010 0.000 0.871 87 T HN 0.048 nan 8.240 nan 0.000 0.454 88 L N 1.229 122.446 121.223 -0.010 0.000 2.093 88 L HA 0.072 4.414 4.340 0.003 0.000 0.208 88 L C 2.233 179.096 176.870 -0.012 0.000 1.085 88 L CA 1.638 56.471 54.840 -0.011 0.000 0.755 88 L CB -0.541 41.512 42.059 -0.010 0.000 0.904 88 L HN 0.137 nan 8.230 nan 0.000 0.435 89 K N -1.273 119.120 120.400 -0.011 0.000 2.057 89 K HA -0.099 4.223 4.320 0.003 0.000 0.207 89 K C 2.073 178.666 176.600 -0.012 0.000 1.049 89 K CA 1.550 57.831 56.287 -0.010 0.000 0.931 89 K CB -0.179 32.316 32.500 -0.008 0.000 0.714 89 K HN 0.258 nan 8.250 nan 0.000 0.440 90 S N 1.314 117.006 115.700 -0.013 0.000 2.368 90 S HA -0.127 4.345 4.470 0.003 0.000 0.224 90 S C 1.884 176.473 174.600 -0.019 0.000 1.029 90 S CA 1.111 59.301 58.200 -0.016 0.000 0.988 90 S CB -0.066 63.124 63.200 -0.017 0.000 0.838 90 S HN 0.284 nan 8.310 nan 0.000 0.462 91 K N 0.717 121.107 120.400 -0.017 0.000 2.057 91 K HA -0.062 4.260 4.320 0.003 0.000 0.207 91 K C 2.098 178.687 176.600 -0.019 0.000 1.049 91 K CA 0.967 57.243 56.287 -0.018 0.000 0.931 91 K CB -0.230 32.260 32.500 -0.016 0.000 0.714 91 K HN 0.207 nan 8.250 nan 0.000 0.440 92 L N 1.510 122.723 121.223 -0.017 0.000 2.093 92 L HA -0.116 4.226 4.340 0.003 0.000 0.208 92 L C 1.976 178.835 176.870 -0.019 0.000 1.085 92 L CA 1.828 56.657 54.840 -0.019 0.000 0.755 92 L CB -0.451 41.597 42.059 -0.018 0.000 0.904 92 L HN 0.141 nan 8.230 nan 0.000 0.435 93 E N -0.621 119.568 120.200 -0.019 0.000 2.110 93 E HA -0.232 4.120 4.350 0.003 0.000 0.193 93 E C 2.051 178.636 176.600 -0.025 0.000 0.988 93 E CA 1.311 57.699 56.400 -0.020 0.000 0.804 93 E CB -0.431 29.258 29.700 -0.019 0.000 0.745 93 E HN 0.437 nan 8.360 nan 0.000 0.458 94 L N 0.035 121.242 121.223 -0.027 0.000 2.046 94 L HA -0.136 4.206 4.340 0.003 0.000 0.208 94 L C 2.104 178.958 176.870 -0.026 0.000 1.077 94 L CA 2.015 56.834 54.840 -0.034 0.000 0.747 94 L CB -0.908 41.130 42.059 -0.035 0.000 0.896 94 L HN 0.116 nan 8.230 nan 0.000 0.432 95 T N -0.266 114.278 114.554 -0.016 0.000 2.720 95 T HA -0.186 4.166 4.350 0.003 0.000 0.268 95 T C 1.671 176.380 174.700 0.016 0.000 1.037 95 T CA 2.022 64.120 62.100 -0.003 0.000 1.144 95 T CB -0.523 68.337 68.868 -0.013 0.000 0.864 95 T HN 0.523 nan 8.240 nan 0.000 0.444 96 N N 0.376 119.076 118.700 -0.000 0.000 2.142 96 N HA -0.038 4.704 4.740 0.003 0.000 0.186 96 N C 2.009 177.519 175.510 -0.001 0.000 1.023 96 N CA 0.804 53.859 53.050 0.009 0.000 0.852 96 N CB 0.011 38.489 38.487 -0.014 0.000 0.998 96 N HN 0.350 nan 8.380 nan 0.000 0.424 97 K N 0.646 121.029 120.400 -0.028 0.000 2.002 97 K HA -0.119 4.203 4.320 0.003 0.000 0.209 97 K C 1.980 178.555 176.600 -0.042 0.000 1.048 97 K CA 0.858 57.110 56.287 -0.058 0.000 0.930 97 K CB -0.286 32.173 32.500 -0.069 0.000 0.714 97 K HN 0.068 nan 8.250 nan 0.000 0.438 98 L N 0.960 122.172 121.223 -0.018 0.000 2.046 98 L HA -0.208 4.134 4.340 0.003 0.000 0.208 98 L C 2.319 179.234 176.870 0.075 0.000 1.077 98 L CA 1.983 56.838 54.840 0.025 0.000 0.747 98 L CB -0.736 41.331 42.059 0.013 0.000 0.896 98 L HN 0.249 nan 8.230 nan 0.000 0.432 99 H N -0.306 118.749 119.070 -0.024 0.000 2.290 99 H HA -0.103 4.455 4.556 0.003 0.000 0.298 99 H C 2.078 177.341 175.328 -0.108 0.000 1.087 99 H CA 2.067 58.096 56.048 -0.031 0.000 1.291 99 H CB -0.337 29.405 29.762 -0.032 0.000 1.369 99 H HN 0.402 nan 8.280 nan 0.000 0.492 100 A N 0.161 122.743 122.820 -0.397 0.000 1.883 100 A HA -0.188 4.134 4.320 0.003 0.000 0.217 100 A C 2.464 179.672 177.584 -0.627 0.000 1.186 100 A CA 1.671 53.155 52.037 -0.922 0.000 0.624 100 A CB -1.427 17.052 19.000 -0.868 0.000 0.822 100 A HN 0.601 nan 8.150 nan 0.000 0.444 101 F N 2.042 121.746 119.950 -0.411 0.000 2.095 101 F HA -0.227 4.302 4.527 0.003 0.000 0.298 101 F C 2.747 178.425 175.800 -0.203 0.000 1.104 101 F CA 2.233 60.078 58.000 -0.257 0.000 1.232 101 F CB -0.392 38.509 39.000 -0.165 0.000 0.987 101 F HN 0.319 nan 8.300 nan 0.000 0.475 102 S N -0.168 115.461 115.700 -0.118 0.000 2.419 102 S HA -0.177 4.295 4.470 0.003 0.000 0.233 102 S C 1.746 176.216 174.600 -0.217 0.000 1.016 102 S CA 1.191 59.292 58.200 -0.165 0.000 0.974 102 S CB -0.514 62.676 63.200 -0.017 0.000 0.786 102 S HN 0.360 nan 8.310 nan 0.000 0.492 103 M N 0.893 120.338 119.600 -0.259 0.000 2.561 103 M HA 0.288 4.770 4.480 0.003 0.000 0.238 103 M C 1.712 177.992 176.300 -0.033 0.000 1.131 103 M CA 0.630 55.866 55.300 -0.107 0.000 1.046 103 M CB -0.874 31.729 32.600 0.006 0.000 1.532 103 M HN 0.684 nan 8.290 nan 0.000 0.497 104 G N 0.859 109.545 108.800 -0.191 0.000 2.176 104 G HA2 -0.235 3.727 3.960 0.003 0.000 0.232 104 G HA3 -0.235 3.727 3.960 0.003 0.000 0.232 104 G C 0.328 175.170 174.900 -0.098 0.000 0.986 104 G CA 0.053 45.068 45.100 -0.142 0.000 0.643 104 G HN 0.441 nan 8.290 nan 0.000 0.522 105 K N 1.112 121.394 120.400 -0.197 0.000 2.472 105 K HA 0.236 4.558 4.320 0.003 0.000 0.280 105 K C 0.236 176.783 176.600 -0.088 0.000 1.028 105 K CA 0.124 56.315 56.287 -0.160 0.000 1.045 105 K CB 0.262 32.467 32.500 -0.492 0.000 0.902 105 K HN 0.019 nan 8.250 nan 0.000 0.478 106 K N 2.116 122.505 120.400 -0.020 0.000 2.098 106 K HA 0.154 4.476 4.320 0.003 0.000 0.261 106 K C -0.351 176.252 176.600 0.005 0.000 0.987 106 K CA -0.473 55.814 56.287 -0.000 0.000 0.916 106 K CB 1.577 34.087 32.500 0.016 0.000 1.039 106 K HN 0.561 nan 8.250 nan 0.000 0.455 107 S N 0.484 116.197 115.700 0.020 0.000 2.544 107 S HA 0.197 4.669 4.470 0.003 0.000 0.290 107 S C 1.147 175.750 174.600 0.005 0.000 1.276 107 S CA 0.560 58.769 58.200 0.014 0.000 1.075 107 S CB -0.016 63.197 63.200 0.022 0.000 0.849 107 S HN 0.820 nan 8.310 nan 0.000 0.494 108 G N 2.143 110.941 108.800 -0.003 0.000 2.168 108 G HA2 -0.230 3.732 3.960 0.003 0.000 0.257 108 G HA3 -0.230 3.732 3.960 0.003 0.000 0.257 108 G C -0.184 174.713 174.900 -0.005 0.000 0.997 108 G CA 0.118 45.215 45.100 -0.004 0.000 0.708 108 G HN 0.517 nan 8.290 nan 0.000 0.520 109 K N 0.086 120.481 120.400 -0.008 0.000 2.318 109 K HA 0.450 4.772 4.320 0.003 0.000 0.249 109 K C 0.450 177.020 176.600 -0.050 0.000 0.942 109 K CA -0.890 55.390 56.287 -0.013 0.000 0.808 109 K CB 1.556 34.064 32.500 0.013 0.000 1.189 109 K HN 0.263 nan 8.250 nan 0.000 0.428 110 K N 0.870 121.194 120.400 -0.127 0.000 2.414 110 K HA 0.091 4.413 4.320 0.003 0.000 0.272 110 K C -0.118 176.260 176.600 -0.371 0.000 0.993 110 K CA -0.070 56.037 56.287 -0.299 0.000 0.964 110 K CB 0.223 32.411 32.500 -0.521 0.000 0.925 110 K HN 0.314 nan 8.250 nan 0.000 0.487 111 F N 4.124 123.819 119.950 -0.426 0.000 2.371 111 F HA 0.315 4.844 4.527 0.004 0.000 0.363 111 F C -1.131 174.501 175.800 -0.280 0.000 1.122 111 F CA -1.453 56.401 58.000 -0.244 0.000 1.129 111 F CB -0.029 38.956 39.000 -0.024 0.000 1.173 111 F HN 0.250 nan 8.300 nan 0.000 0.489 112 F N 5.518 125.443 119.950 -0.042 0.000 2.421 112 F HA 0.674 5.203 4.527 0.003 0.000 0.337 112 F C -0.160 175.428 175.800 -0.354 0.000 1.105 112 F CA -1.055 56.836 58.000 -0.181 0.000 1.049 112 F CB 1.638 40.596 39.000 -0.070 0.000 1.139 112 F HN 0.283 nan 8.300 nan 0.000 0.479 113 V N 1.888 121.729 119.914 -0.121 0.000 3.012 113 V HA 0.768 4.890 4.120 0.003 0.000 0.307 113 V C -1.162 174.879 176.094 -0.087 0.000 1.166 113 V CA -0.139 62.056 62.300 -0.175 0.000 0.974 113 V CB 2.442 34.057 31.823 -0.347 0.000 1.040 113 V HN 0.874 nan 8.190 nan 0.000 0.428 114 T N 2.937 117.405 114.554 -0.142 0.000 2.903 114 T HA 0.450 4.802 4.350 0.003 0.000 0.299 114 T C 0.056 174.615 174.700 -0.234 0.000 1.093 114 T CA -0.015 61.961 62.100 -0.207 0.000 1.002 114 T CB 1.521 70.180 68.868 -0.348 0.000 1.127 114 T HN 0.979 nan 8.240 nan 0.000 0.488 115 N N 1.680 120.293 118.700 -0.145 0.000 2.205 115 N HA 0.076 4.818 4.740 0.003 0.000 0.201 115 N C 0.314 175.846 175.510 0.036 0.000 1.128 115 N CA -0.010 53.020 53.050 -0.034 0.000 0.867 115 N CB -0.341 38.159 38.487 0.021 0.000 0.996 115 N HN 0.816 nan 8.380 nan 0.000 0.503 116 H N -0.930 118.155 119.070 0.025 0.000 2.992 116 H HA -0.161 4.397 4.556 0.003 0.000 0.266 116 H C -0.667 174.672 175.328 0.018 0.000 1.200 116 H CA 1.132 57.191 56.048 0.018 0.000 1.135 116 H CB -1.627 28.145 29.762 0.015 0.000 1.282 116 H HN 0.624 nan 8.280 nan 0.000 0.351 117 E N 1.132 121.383 120.200 0.084 0.000 2.197 117 E HA 0.363 4.715 4.350 0.003 0.000 0.281 117 E C -0.073 176.564 176.600 0.061 0.000 0.995 117 E CA -0.633 55.808 56.400 0.069 0.000 0.808 117 E CB 0.933 30.665 29.700 0.052 0.000 1.093 117 E HN 0.225 nan 8.360 nan 0.000 0.394 118 R N 4.721 125.257 120.500 0.060 0.000 2.297 118 R HA 0.447 4.789 4.340 0.003 0.000 0.308 118 R C 0.002 176.352 176.300 0.084 0.000 1.029 118 R CA -0.093 56.045 56.100 0.063 0.000 0.929 118 R CB 1.042 31.366 30.300 0.038 0.000 1.046 118 R HN 0.557 nan 8.270 nan 0.000 0.461 119 M N 0.868 120.549 119.600 0.135 0.000 2.721 119 M HA 0.599 5.081 4.480 0.003 0.000 0.271 119 M C -2.924 173.532 176.300 0.260 0.000 1.259 119 M CA -2.507 52.879 55.300 0.143 0.000 0.835 119 M CB 2.607 35.260 32.600 0.088 0.000 1.689 119 M HN 0.209 nan 8.290 nan 0.000 0.470 120 P HA 0.100 nan 4.420 nan 0.000 0.274 120 P C 0.245 177.574 177.300 0.048 0.000 1.237 120 P CA -0.119 63.124 63.100 0.237 0.000 0.793 120 P CB 0.686 32.462 31.700 0.127 0.000 0.977 121 F N 2.567 122.212 119.950 -0.509 0.000 2.063 121 F HA -0.303 4.225 4.527 0.002 0.000 0.298 121 F C 2.509 178.095 175.800 -0.357 0.000 1.109 121 F CA 2.955 60.440 58.000 -0.859 0.000 1.212 121 F CB -1.114 37.232 39.000 -1.091 0.000 0.973 121 F HN 0.370 nan 8.300 nan 0.000 0.480 122 S N -0.124 115.457 115.700 -0.197 0.000 2.387 122 S HA -0.256 4.216 4.470 0.003 0.000 0.230 122 S C 2.041 176.510 174.600 -0.219 0.000 1.035 122 S CA 1.358 59.439 58.200 -0.198 0.000 1.014 122 S CB -0.612 62.551 63.200 -0.063 0.000 0.836 122 S HN 0.362 nan 8.310 nan 0.000 0.466 123 K N 1.080 121.388 120.400 -0.153 0.000 2.062 123 K HA 0.128 4.450 4.320 0.003 0.000 0.205 123 K C 2.336 178.847 176.600 -0.148 0.000 1.051 123 K CA 1.100 57.324 56.287 -0.106 0.000 0.941 123 K CB -1.091 31.388 32.500 -0.035 0.000 0.719 123 K HN 0.401 nan 8.250 nan 0.000 0.440 124 V N 2.092 121.882 119.914 -0.207 0.000 2.287 124 V HA -0.256 3.866 4.120 0.003 0.000 0.248 124 V C 2.333 178.245 176.094 -0.303 0.000 1.053 124 V CA 1.760 63.931 62.300 -0.215 0.000 1.027 124 V CB -0.415 31.284 31.823 -0.207 0.000 0.646 124 V HN 0.331 nan 8.190 nan 0.000 0.447 125 K N -0.029 120.074 120.400 -0.495 0.000 2.097 125 K HA -0.143 4.179 4.320 0.003 0.000 0.206 125 K C 2.297 178.759 176.600 -0.230 0.000 1.049 125 K CA 1.453 57.489 56.287 -0.418 0.000 0.933 125 K CB -0.382 31.813 32.500 -0.508 0.000 0.717 125 K HN 0.499 nan 8.250 nan 0.000 0.442 126 A N 1.432 124.138 122.820 -0.190 0.000 1.855 126 A HA -0.154 4.168 4.320 0.003 0.000 0.215 126 A C 2.076 179.610 177.584 -0.082 0.000 1.191 126 A CA 1.046 53.016 52.037 -0.112 0.000 0.613 126 A CB -0.574 18.372 19.000 -0.089 0.000 0.829 126 A HN 0.199 nan 8.150 nan 0.000 0.442 127 L N 0.246 121.421 121.223 -0.081 0.000 1.970 127 L HA -0.202 4.140 4.340 0.003 0.000 0.212 127 L C 2.559 179.408 176.870 -0.036 0.000 1.071 127 L CA 2.334 57.147 54.840 -0.044 0.000 0.751 127 L CB -1.172 40.865 42.059 -0.036 0.000 0.889 127 L HN 0.506 nan 8.230 nan 0.000 0.432 128 c N -1.373 117.183 118.600 -0.074 0.000 2.413 128 c HA -0.165 4.407 4.570 0.003 0.000 0.276 128 c C 3.183 177.233 174.090 -0.067 0.000 1.248 128 c CA 1.229 57.505 56.329 -0.089 0.000 1.742 128 c CB -1.311 41.099 42.510 -0.167 0.000 2.017 128 c HN 0.727 nan 8.230 nan 0.000 0.481 129 S N -0.093 115.563 115.700 -0.073 0.000 2.382 129 S HA -0.198 4.274 4.470 0.003 0.000 0.228 129 S C 1.929 176.523 174.600 -0.009 0.000 1.027 129 S CA 1.612 59.783 58.200 -0.048 0.000 0.991 129 S CB -0.375 62.789 63.200 -0.060 0.000 0.823 129 S HN 0.735 nan 8.310 nan 0.000 0.469 130 E N -0.002 120.195 120.200 -0.005 0.000 2.204 130 E HA -0.032 4.320 4.350 0.003 0.000 0.194 130 E C 1.354 177.981 176.600 0.044 0.000 0.989 130 E CA 0.764 57.172 56.400 0.012 0.000 0.824 130 E CB -0.018 29.684 29.700 0.004 0.000 0.756 130 E HN 0.517 nan 8.360 nan 0.000 0.477 131 L N 0.246 121.518 121.223 0.082 0.000 2.592 131 L HA 0.169 4.511 4.340 0.003 0.000 0.227 131 L C 0.066 177.082 176.870 0.243 0.000 1.127 131 L CA -0.215 54.725 54.840 0.166 0.000 0.884 131 L CB 0.222 42.452 42.059 0.284 0.000 1.065 131 L HN 0.028 nan 8.230 nan 0.000 0.457 132 R N 0.378 120.961 120.500 0.139 0.000 3.423 132 R HA -0.132 4.210 4.340 0.003 0.000 0.271 132 R C 0.155 176.540 176.300 0.140 0.000 1.093 132 R CA 0.725 56.898 56.100 0.121 0.000 0.730 132 R CB -2.511 27.860 30.300 0.119 0.000 1.190 132 R HN 0.505 nan 8.270 nan 0.000 0.437 133 G N -1.145 107.643 108.800 -0.020 0.000 3.262 133 G HA2 0.790 4.752 3.960 0.003 0.000 0.229 133 G HA3 0.790 4.752 3.960 0.003 0.000 0.229 133 G C -0.412 174.320 174.900 -0.280 0.000 1.280 133 G CA 0.360 45.228 45.100 -0.387 0.000 0.951 133 G HN 0.283 nan 8.290 nan 0.000 0.589 134 T N -3.250 111.094 114.554 -0.349 0.000 2.843 134 T HA 0.552 4.904 4.350 0.003 0.000 0.302 134 T C -0.632 173.956 174.700 -0.186 0.000 1.232 134 T CA -0.604 61.377 62.100 -0.198 0.000 1.009 134 T CB 1.298 70.092 68.868 -0.123 0.000 1.254 134 T HN 0.641 nan 8.240 nan 0.000 0.504 135 V N 1.814 121.656 119.914 -0.120 0.000 2.585 135 V HA 0.466 4.588 4.120 0.003 0.000 0.296 135 V C 1.416 177.499 176.094 -0.018 0.000 1.035 135 V CA -0.295 61.959 62.300 -0.075 0.000 1.084 135 V CB -0.115 31.681 31.823 -0.045 0.000 0.953 135 V HN 1.279 nan 8.190 nan 0.000 0.483 136 A N 6.707 129.521 122.820 -0.009 0.000 2.567 136 A HA 0.372 4.694 4.320 0.003 0.000 0.240 136 A C -0.179 177.388 177.584 -0.029 0.000 1.053 136 A CA 0.420 52.466 52.037 0.016 0.000 0.755 136 A CB -0.369 18.559 19.000 -0.121 0.000 0.978 136 A HN 0.756 nan 8.150 nan 0.000 0.507 137 I N 4.463 125.051 120.570 0.030 0.000 2.478 137 I HA 0.300 4.472 4.170 0.003 0.000 0.287 137 I C -2.559 173.580 176.117 0.037 0.000 1.042 137 I CA -2.089 59.219 61.300 0.014 0.000 1.067 137 I CB 2.748 40.749 38.000 0.001 0.000 1.233 137 I HN 0.376 nan 8.210 nan 0.000 0.431 138 P HA 0.324 nan 4.420 nan 0.000 0.287 138 P C -0.026 177.398 177.300 0.206 0.000 1.294 138 P CA -0.607 62.569 63.100 0.127 0.000 0.776 138 P CB 0.900 32.794 31.700 0.324 0.000 0.889 139 R N 2.168 122.689 120.500 0.035 0.000 2.254 139 R HA 0.164 4.506 4.340 0.003 0.000 0.195 139 R C 0.415 176.592 176.300 -0.205 0.000 0.957 139 R CA 0.621 56.732 56.100 0.019 0.000 1.024 139 R CB -0.486 29.802 30.300 -0.019 0.000 0.952 139 R HN 0.645 nan 8.270 nan 0.000 0.484 140 N N -2.809 115.556 118.700 -0.558 0.000 3.106 140 N HA 0.246 4.988 4.740 0.003 0.000 0.253 140 N C 0.090 175.005 175.510 -0.993 0.000 1.506 140 N CA -0.086 52.400 53.050 -0.939 0.000 0.876 140 N CB 0.241 38.519 38.487 -0.349 0.000 1.452 140 N HN -0.207 nan 8.380 nan 0.000 0.542 141 A N -0.359 122.051 122.820 -0.684 0.000 1.972 141 A HA -0.133 4.189 4.320 0.003 0.000 0.219 141 A C 1.449 178.959 177.584 -0.123 0.000 1.169 141 A CA 1.727 53.619 52.037 -0.242 0.000 0.635 141 A CB -0.931 18.038 19.000 -0.051 0.000 0.810 141 A HN 0.771 nan 8.150 nan 0.000 0.446 142 E N 0.249 120.376 120.200 -0.121 0.000 2.047 142 E HA -0.153 4.199 4.350 0.003 0.000 0.191 142 E C 1.913 178.510 176.600 -0.005 0.000 0.987 142 E CA 1.590 57.965 56.400 -0.041 0.000 0.799 142 E CB -0.258 29.426 29.700 -0.027 0.000 0.752 142 E HN 0.763 nan 8.360 nan 0.000 0.449 143 E N 0.145 120.333 120.200 -0.019 0.000 2.152 143 E HA -0.124 4.228 4.350 0.003 0.000 0.192 143 E C 1.788 178.359 176.600 -0.049 0.000 0.983 143 E CA 0.740 57.180 56.400 0.067 0.000 0.818 143 E CB -0.099 29.672 29.700 0.118 0.000 0.758 143 E HN 0.159 nan 8.360 nan 0.000 0.467 144 N N 1.230 119.903 118.700 -0.045 0.000 2.188 144 N HA -0.176 4.566 4.740 0.003 0.000 0.184 144 N C 1.695 177.211 175.510 0.010 0.000 1.018 144 N CA 1.107 54.182 53.050 0.043 0.000 0.858 144 N CB 0.131 38.744 38.487 0.210 0.000 0.989 144 N HN -0.041 nan 8.380 nan 0.000 0.426 145 K N -0.272 120.132 120.400 0.008 0.000 2.057 145 K HA -0.002 4.320 4.320 0.003 0.000 0.206 145 K C 1.862 178.466 176.600 0.007 0.000 1.050 145 K CA 1.068 57.363 56.287 0.014 0.000 0.935 145 K CB -0.171 32.340 32.500 0.018 0.000 0.715 145 K HN 0.222 nan 8.250 nan 0.000 0.439 146 A N 1.329 124.162 122.820 0.021 0.000 1.902 146 A HA -0.139 4.182 4.320 0.003 0.000 0.217 146 A C 2.047 179.619 177.584 -0.020 0.000 1.181 146 A CA 1.381 53.463 52.037 0.075 0.000 0.623 146 A CB -0.550 18.594 19.000 0.239 0.000 0.818 146 A HN 0.320 nan 8.150 nan 0.000 0.443 147 I N -0.598 119.821 120.570 -0.252 0.000 2.179 147 I HA -0.306 3.866 4.170 0.003 0.000 0.242 147 I C 2.825 178.848 176.117 -0.158 0.000 1.088 147 I CA 1.798 62.862 61.300 -0.394 0.000 1.357 147 I CB -0.435 37.229 38.000 -0.559 0.000 1.051 147 I HN 0.575 nan 8.210 nan 0.000 0.409 148 Q N 1.496 121.243 119.800 -0.089 0.000 2.061 148 Q HA -0.278 4.064 4.340 0.003 0.000 0.204 148 Q C 1.956 177.952 176.000 -0.006 0.000 0.984 148 Q CA 2.082 57.866 55.803 -0.031 0.000 0.846 148 Q CB -0.082 28.657 28.738 0.002 0.000 0.902 148 Q HN 0.534 nan 8.270 nan 0.000 0.421 149 E N -0.466 119.738 120.200 0.007 0.000 2.204 149 E HA -0.141 4.211 4.350 0.003 0.000 0.195 149 E C 2.030 178.658 176.600 0.047 0.000 0.990 149 E CA 1.202 57.620 56.400 0.030 0.000 0.821 149 E CB 0.173 29.896 29.700 0.038 0.000 0.750 149 E HN 0.224 nan 8.360 nan 0.000 0.477 150 V N 0.958 120.893 119.914 0.035 0.000 2.346 150 V HA -0.156 3.966 4.120 0.003 0.000 0.244 150 V C 2.209 178.320 176.094 0.029 0.000 1.037 150 V CA 1.720 64.045 62.300 0.042 0.000 1.029 150 V CB -0.389 31.458 31.823 0.041 0.000 0.663 150 V HN 0.303 nan 8.190 nan 0.000 0.454 151 A N -0.984 121.834 122.820 -0.003 0.000 1.872 151 A HA -0.160 4.162 4.320 0.003 0.000 0.214 151 A C 1.658 179.301 177.584 0.098 0.000 1.187 151 A CA 1.731 53.772 52.037 0.007 0.000 0.614 151 A CB -0.262 18.718 19.000 -0.035 0.000 0.826 151 A HN 0.566 nan 8.150 nan 0.000 0.442 152 K N -1.662 118.777 120.400 0.064 0.000 3.529 152 K HA -0.187 4.135 4.320 0.003 0.000 0.313 152 K C 0.184 176.806 176.600 0.036 0.000 1.316 152 K CA 1.280 57.602 56.287 0.058 0.000 0.988 152 K CB -2.495 30.055 32.500 0.083 0.000 1.252 152 K HN 0.810 nan 8.250 nan 0.000 0.438 153 T N -4.194 110.377 114.554 0.028 0.000 2.681 153 T HA 0.437 4.789 4.350 0.003 0.000 0.296 153 T C -0.322 174.362 174.700 -0.027 0.000 1.157 153 T CA -0.861 61.242 62.100 0.004 0.000 1.025 153 T CB 1.675 70.553 68.868 0.017 0.000 1.441 153 T HN -0.074 nan 8.240 nan 0.000 0.504 154 S N 0.684 116.353 115.700 -0.053 0.000 2.516 154 S HA 0.591 5.063 4.470 0.003 0.000 0.282 154 S C 0.042 174.560 174.600 -0.137 0.000 1.286 154 S CA -0.452 57.688 58.200 -0.100 0.000 1.066 154 S CB -0.112 63.014 63.200 -0.123 0.000 0.884 154 S HN 1.065 nan 8.310 nan 0.000 0.491 155 A N 3.013 125.740 122.820 -0.155 0.000 2.449 155 A HA 0.754 5.076 4.320 0.003 0.000 0.302 155 A C -0.784 176.716 177.584 -0.138 0.000 1.048 155 A CA -0.741 51.214 52.037 -0.136 0.000 0.708 155 A CB 0.586 19.539 19.000 -0.079 0.000 1.274 155 A HN 0.560 nan 8.150 nan 0.000 0.410 156 F N 0.922 120.865 119.950 -0.011 0.000 2.506 156 F HA 0.413 4.942 4.527 0.003 0.000 0.351 156 F C 0.578 176.362 175.800 -0.027 0.000 1.136 156 F CA 0.466 58.483 58.000 0.029 0.000 1.298 156 F CB 0.590 39.740 39.000 0.250 0.000 1.145 156 F HN 0.359 nan 8.300 nan 0.000 0.593 157 L N 1.261 122.574 121.223 0.149 0.000 2.322 157 L HA 0.480 4.822 4.340 0.003 0.000 0.269 157 L C 0.936 177.893 176.870 0.144 0.000 1.012 157 L CA -0.966 53.853 54.840 -0.035 0.000 0.815 157 L CB 1.580 43.404 42.059 -0.391 0.000 1.295 157 L HN 0.723 nan 8.230 nan 0.000 0.438 158 G N 2.738 111.617 108.800 0.131 0.000 3.353 158 G HA2 0.390 4.352 3.960 0.003 0.000 0.247 158 G HA3 0.390 4.352 3.960 0.003 0.000 0.247 158 G C -0.120 174.917 174.900 0.228 0.000 1.025 158 G CA 0.112 45.357 45.100 0.242 0.000 1.863 158 G HN 0.332 nan 8.290 nan 0.000 0.635 159 I N 0.747 121.386 120.570 0.114 0.000 2.569 159 I HA 0.512 4.683 4.170 0.003 0.000 0.290 159 I C -0.221 175.931 176.117 0.058 0.000 1.088 159 I CA -0.691 60.660 61.300 0.085 0.000 1.047 159 I CB 2.770 40.757 38.000 -0.022 0.000 1.237 159 I HN 0.189 nan 8.210 nan 0.000 0.421 160 T N 0.094 114.717 114.554 0.116 0.000 2.853 160 T HA 0.375 4.727 4.350 0.003 0.000 0.311 160 T C -1.032 173.592 174.700 -0.126 0.000 1.307 160 T CA -0.732 61.383 62.100 0.025 0.000 1.019 160 T CB 2.111 70.879 68.868 -0.167 0.000 1.264 160 T HN 0.652 nan 8.240 nan 0.000 0.497 161 D N -0.321 119.814 120.400 -0.440 0.000 2.696 161 D HA 0.187 4.829 4.640 0.003 0.000 0.269 161 D C 0.714 176.812 176.300 -0.336 0.000 1.319 161 D CA -0.445 53.172 54.000 -0.638 0.000 0.826 161 D CB 0.188 40.173 40.800 -1.358 0.000 1.086 161 D HN 0.754 nan 8.370 nan 0.000 0.481 162 E N 0.108 120.187 120.200 -0.202 0.000 2.077 162 E HA -0.119 4.233 4.350 0.003 0.000 0.193 162 E C 1.841 178.382 176.600 -0.099 0.000 0.989 162 E CA 1.060 57.385 56.400 -0.123 0.000 0.800 162 E CB 0.316 29.970 29.700 -0.077 0.000 0.746 162 E HN 0.126 nan 8.360 nan 0.000 0.452 163 V N 0.516 120.376 119.914 -0.091 0.000 2.270 163 V HA -0.124 3.998 4.120 0.003 0.000 0.245 163 V C 0.985 177.031 176.094 -0.080 0.000 1.043 163 V CA 1.454 63.715 62.300 -0.066 0.000 1.014 163 V CB 0.001 31.796 31.823 -0.047 0.000 0.645 163 V HN 0.169 nan 8.190 nan 0.000 0.447 164 T N 0.277 114.764 114.554 -0.112 0.000 2.985 164 T HA 0.306 4.658 4.350 0.003 0.000 0.315 164 T C -0.663 173.936 174.700 -0.168 0.000 1.001 164 T CA -0.407 61.627 62.100 -0.111 0.000 1.016 164 T CB 1.608 70.427 68.868 -0.082 0.000 0.993 164 T HN 0.294 nan 8.240 nan 0.000 0.454 165 E N 1.849 121.956 120.200 -0.155 0.000 2.608 165 E HA 0.291 4.643 4.350 0.003 0.000 0.259 165 E C 1.454 177.948 176.600 -0.177 0.000 0.951 165 E CA 1.866 58.156 56.400 -0.184 0.000 0.945 165 E CB -0.275 29.355 29.700 -0.118 0.000 0.916 165 E HN 0.914 nan 8.360 nan 0.000 0.477 166 G N 4.071 112.727 108.800 -0.239 0.000 2.284 166 G HA2 -0.262 3.700 3.960 0.003 0.000 0.247 166 G HA3 -0.262 3.700 3.960 0.003 0.000 0.247 166 G C -0.068 174.784 174.900 -0.081 0.000 1.012 166 G CA 0.312 45.341 45.100 -0.119 0.000 0.618 166 G HN 0.521 nan 8.290 nan 0.000 0.521 167 Q N 0.573 120.269 119.800 -0.174 0.000 2.509 167 Q HA 0.550 4.892 4.340 0.003 0.000 0.236 167 Q C -0.498 175.412 176.000 -0.149 0.000 1.073 167 Q CA -0.417 55.340 55.803 -0.077 0.000 0.867 167 Q CB 0.300 29.003 28.738 -0.058 0.000 1.181 167 Q HN 0.359 nan 8.270 nan 0.000 0.526 168 F N 2.259 122.220 119.950 0.020 0.000 2.484 168 F HA 0.290 4.819 4.527 0.003 0.000 0.360 168 F C 0.774 176.522 175.800 -0.088 0.000 1.101 168 F CA 0.375 58.381 58.000 0.011 0.000 1.251 168 F CB 0.631 39.707 39.000 0.125 0.000 1.132 168 F HN 0.258 nan 8.300 nan 0.000 0.570 169 M N 2.810 122.423 119.600 0.023 0.000 2.501 169 M HA 0.353 4.835 4.480 0.003 0.000 0.293 169 M C -1.326 174.939 176.300 -0.057 0.000 1.192 169 M CA -0.962 54.286 55.300 -0.088 0.000 0.886 169 M CB 2.132 34.720 32.600 -0.019 0.000 1.710 169 M HN 0.285 nan 8.290 nan 0.000 0.457 170 Y N 0.469 120.839 120.300 0.118 0.000 2.397 170 Y HA 0.096 4.647 4.550 0.003 0.000 0.335 170 Y C 1.486 177.438 175.900 0.086 0.000 1.213 170 Y CA -0.418 57.741 58.100 0.099 0.000 1.391 170 Y CB 0.257 38.770 38.460 0.088 0.000 1.293 170 Y HN 0.537 nan 8.280 nan 0.000 0.557 171 V N -1.111 118.959 119.914 0.259 0.000 2.867 171 V HA -0.176 3.946 4.120 0.003 0.000 0.260 171 V C 1.163 177.333 176.094 0.127 0.000 1.099 171 V CA 1.957 64.363 62.300 0.176 0.000 1.122 171 V CB -1.445 30.482 31.823 0.174 0.000 0.708 171 V HN 0.938 nan 8.190 nan 0.000 0.490 172 T N -2.321 112.320 114.554 0.144 0.000 3.122 172 T HA 0.558 4.910 4.350 0.003 0.000 0.250 172 T C 0.958 175.725 174.700 0.112 0.000 1.067 172 T CA 0.404 62.558 62.100 0.091 0.000 0.966 172 T CB -0.195 68.700 68.868 0.045 0.000 1.002 172 T HN 1.799 nan 8.240 nan 0.000 0.542 173 G N -0.522 108.375 108.800 0.162 0.000 2.697 173 G HA2 0.455 4.417 3.960 0.003 0.000 0.686 173 G HA3 0.455 4.417 3.960 0.003 0.000 0.686 173 G C -0.019 175.023 174.900 0.237 0.000 1.179 173 G CA -0.571 44.620 45.100 0.152 0.000 0.765 173 G HN 1.853 nan 8.290 nan 0.000 0.649 174 G N 0.312 109.223 108.800 0.185 0.000 2.650 174 G HA2 0.347 4.309 3.960 0.003 0.000 0.686 174 G HA3 0.347 4.309 3.960 0.003 0.000 0.686 174 G C -0.237 174.729 174.900 0.110 0.000 1.205 174 G CA 0.132 45.361 45.100 0.215 0.000 0.781 174 G HN 1.050 nan 8.290 nan 0.000 0.648 175 R N -0.318 120.222 120.500 0.066 0.000 2.549 175 R HA 0.547 4.889 4.340 0.003 0.000 0.267 175 R C 0.407 176.642 176.300 -0.110 0.000 1.045 175 R CA -0.947 55.131 56.100 -0.037 0.000 1.115 175 R CB 0.619 30.939 30.300 0.033 0.000 1.121 175 R HN 0.399 nan 8.270 nan 0.000 0.543 176 L N 1.474 122.592 121.223 -0.175 0.000 2.540 176 L HA -0.052 4.289 4.340 0.003 0.000 0.276 176 L C 1.544 178.504 176.870 0.150 0.000 1.212 176 L CA 1.123 55.907 54.840 -0.092 0.000 0.893 176 L CB 0.684 42.762 42.059 0.031 0.000 1.138 176 L HN 0.856 nan 8.230 nan 0.000 0.491 177 T N 0.281 115.033 114.554 0.331 0.000 2.990 177 T HA 0.157 4.509 4.350 0.003 0.000 0.249 177 T C -0.064 174.809 174.700 0.289 0.000 1.039 177 T CA -0.017 62.254 62.100 0.285 0.000 1.036 177 T CB -0.003 69.047 68.868 0.302 0.000 0.994 177 T HN 0.332 nan 8.240 nan 0.000 0.489 178 Y N 1.961 122.374 120.300 0.187 0.000 2.513 178 Y HA 0.599 5.150 4.550 0.003 0.000 0.340 178 Y C -1.355 174.541 175.900 -0.007 0.000 1.055 178 Y CA -1.031 57.114 58.100 0.076 0.000 1.020 178 Y CB 2.017 40.532 38.460 0.092 0.000 1.301 178 Y HN 0.259 nan 8.280 nan 0.000 0.453 179 S N 3.058 118.007 115.700 -1.251 0.000 2.607 179 S HA 0.530 5.002 4.470 0.003 0.000 0.273 179 S C -1.554 171.799 174.600 -2.078 0.000 1.148 179 S CA -0.945 56.245 58.200 -1.684 0.000 0.833 179 S CB 1.908 64.634 63.200 -0.789 0.000 1.130 179 S HN 0.735 nan 8.310 nan 0.000 0.470 180 N N -0.182 116.997 118.700 -2.534 0.000 2.639 180 N HA 0.306 5.048 4.740 0.003 0.000 0.265 180 N C -1.713 173.119 175.510 -1.131 0.000 1.689 180 N CA -0.377 51.727 53.050 -1.577 0.000 0.813 180 N CB 0.207 37.861 38.487 -1.389 0.000 1.353 180 N HN 0.715 nan 8.380 nan 0.000 0.510 181 W N 1.500 122.434 121.300 -0.610 0.000 2.148 181 W HA 0.202 4.863 4.660 0.002 0.000 0.347 181 W C 1.226 177.644 176.519 -0.169 0.000 1.288 181 W CA -0.316 56.876 57.345 -0.255 0.000 1.252 181 W CB 0.603 29.947 29.460 -0.193 0.000 1.156 181 W HN 0.031 nan 8.180 nan 0.000 0.580 182 K N 1.758 122.308 120.400 0.250 0.000 2.102 182 K HA 0.177 4.499 4.320 0.003 0.000 0.244 182 K C -0.047 176.604 176.600 0.086 0.000 1.021 182 K CA -0.670 55.689 56.287 0.120 0.000 0.913 182 K CB 0.472 33.048 32.500 0.126 0.000 1.062 182 K HN 0.278 nan 8.250 nan 0.000 0.485 183 K N 2.279 122.703 120.400 0.039 0.000 2.472 183 K HA -0.088 4.234 4.320 0.003 0.000 0.280 183 K C -0.720 175.885 176.600 0.008 0.000 1.028 183 K CA 0.730 57.026 56.287 0.015 0.000 1.045 183 K CB 0.147 32.650 32.500 0.005 0.000 0.902 183 K HN 0.669 nan 8.250 nan 0.000 0.478 184 D N 1.457 121.849 120.400 -0.013 0.000 3.041 184 D HA -0.137 4.505 4.640 0.003 0.000 0.220 184 D C -0.531 175.737 176.300 -0.053 0.000 1.157 184 D CA 1.280 55.262 54.000 -0.030 0.000 0.876 184 D CB -0.473 40.319 40.800 -0.013 0.000 1.107 184 D HN 0.517 nan 8.370 nan 0.000 0.422 185 E N 0.083 120.239 120.200 -0.073 0.000 2.256 185 E HA 0.468 4.820 4.350 0.003 0.000 0.267 185 E C -2.274 174.008 176.600 -0.531 0.000 0.892 185 E CA -1.636 54.666 56.400 -0.164 0.000 0.775 185 E CB 2.084 31.832 29.700 0.080 0.000 1.207 185 E HN -0.003 nan 8.360 nan 0.000 0.420 186 P HA 0.186 nan 4.420 nan 0.000 0.282 186 P C -0.048 177.091 177.300 -0.267 0.000 1.249 186 P CA -0.304 62.389 63.100 -0.678 0.000 0.806 186 P CB 0.832 31.945 31.700 -0.977 0.000 0.984 187 N N 0.259 118.900 118.700 -0.099 0.000 2.171 187 N HA -0.013 4.729 4.740 0.003 0.000 0.212 187 N C 0.185 175.712 175.510 0.027 0.000 1.184 187 N CA -0.131 52.910 53.050 -0.016 0.000 0.888 187 N CB -0.764 37.756 38.487 0.054 0.000 1.038 187 N HN 0.299 nan 8.380 nan 0.000 0.517 188 D N 0.336 120.762 120.400 0.043 0.000 2.702 188 D HA -0.293 4.349 4.640 0.003 0.000 0.233 188 D C -0.584 175.750 176.300 0.057 0.000 1.164 188 D CA 0.694 54.725 54.000 0.051 0.000 0.638 188 D CB -1.836 38.967 40.800 0.005 0.000 1.041 188 D HN 0.609 nan 8.370 nan 0.000 0.422 189 H N -0.550 118.523 119.070 0.004 0.000 3.115 189 H HA 0.330 4.887 4.556 0.002 0.000 0.324 189 H C 1.755 177.086 175.328 0.006 0.000 1.007 189 H CA 2.222 58.272 56.048 0.003 0.000 1.385 189 H CB 0.157 29.925 29.762 0.009 0.000 1.351 189 H HN 0.503 nan 8.280 nan 0.000 0.592 190 G N 2.635 111.203 108.800 -0.388 0.000 2.651 190 G HA2 -0.432 3.530 3.960 0.003 0.000 0.315 190 G HA3 -0.432 3.530 3.960 0.003 0.000 0.315 190 G C 1.480 176.338 174.900 -0.071 0.000 1.258 190 G CA 1.354 46.343 45.100 -0.187 0.000 1.002 190 G HN 1.080 nan 8.290 nan 0.000 0.551 191 S N 0.555 116.246 115.700 -0.016 0.000 2.465 191 S HA 0.353 4.825 4.470 0.003 0.000 0.241 191 S C 1.596 176.194 174.600 -0.002 0.000 1.000 191 S CA 1.347 59.543 58.200 -0.006 0.000 0.964 191 S CB -0.448 62.759 63.200 0.011 0.000 0.763 191 S HN 2.730 nan 8.310 nan 0.000 0.512 192 G N 0.177 108.984 108.800 0.011 0.000 2.764 192 G HA2 0.185 4.147 3.960 0.003 0.000 0.678 192 G HA3 0.185 4.147 3.960 0.003 0.000 0.678 192 G C -1.543 173.383 174.900 0.044 0.000 1.341 192 G CA -1.079 44.030 45.100 0.015 0.000 0.836 192 G HN 0.235 nan 8.290 nan 0.000 0.632 193 E N 1.114 121.349 120.200 0.059 0.000 2.220 193 E HA 0.402 4.754 4.350 0.003 0.000 0.256 193 E C -0.694 175.962 176.600 0.094 0.000 0.881 193 E CA -0.829 55.627 56.400 0.093 0.000 0.766 193 E CB 1.839 31.619 29.700 0.132 0.000 1.187 193 E HN 0.365 nan 8.360 nan 0.000 0.419 194 D N 0.960 121.390 120.400 0.051 0.000 2.407 194 D HA 0.088 4.729 4.640 0.003 0.000 0.208 194 D C 0.187 176.505 176.300 0.030 0.000 1.083 194 D CA 0.171 54.169 54.000 -0.004 0.000 0.844 194 D CB 0.407 41.157 40.800 -0.083 0.000 0.967 194 D HN 0.257 nan 8.370 nan 0.000 0.506 195 c N 0.121 118.747 118.600 0.044 0.000 2.354 195 c HA 0.712 5.284 4.570 0.003 0.000 0.381 195 c C 0.153 174.342 174.090 0.164 0.000 1.240 195 c CA -0.619 55.683 56.329 -0.045 0.000 2.089 195 c CB 1.947 44.349 42.510 -0.181 0.000 2.234 195 c HN -0.083 nan 8.230 nan 0.000 0.544 196 V N 1.327 121.293 119.914 0.086 0.000 2.638 196 V HA 0.644 4.766 4.120 0.003 0.000 0.306 196 V C -0.118 175.934 176.094 -0.071 0.000 1.052 196 V CA -0.296 62.009 62.300 0.008 0.000 0.885 196 V CB 1.986 33.674 31.823 -0.225 0.000 0.999 196 V HN 1.047 nan 8.190 nan 0.000 0.424 197 T N 1.840 116.315 114.554 -0.133 0.000 2.887 197 T HA 0.746 5.097 4.350 0.003 0.000 0.288 197 T C -0.585 173.976 174.700 -0.232 0.000 1.021 197 T CA -0.543 61.430 62.100 -0.212 0.000 1.000 197 T CB 2.126 70.847 68.868 -0.244 0.000 1.034 197 T HN 0.616 nan 8.240 nan 0.000 0.467 198 I N 4.104 124.531 120.570 -0.238 0.000 2.315 198 I HA 0.506 4.678 4.170 0.003 0.000 0.291 198 I C 0.339 176.427 176.117 -0.048 0.000 1.006 198 I CA -0.706 60.517 61.300 -0.127 0.000 1.265 198 I CB 0.480 38.387 38.000 -0.154 0.000 1.387 198 I HN 0.774 nan 8.210 nan 0.000 0.475 199 V N 4.362 124.287 119.914 0.017 0.000 6.597 199 V HA 0.478 4.599 4.120 0.003 0.000 0.271 199 V C 0.127 176.233 176.094 0.020 0.000 1.646 199 V CA -0.474 61.828 62.300 0.004 0.000 0.583 199 V CB -0.083 31.744 31.823 0.007 0.000 1.516 199 V HN 0.557 nan 8.190 nan 0.000 0.369 200 D N 1.249 121.660 120.400 0.018 0.000 2.414 200 D HA 0.169 4.811 4.640 0.003 0.000 0.242 200 D C 0.226 176.541 176.300 0.024 0.000 1.129 200 D CA 1.143 55.153 54.000 0.016 0.000 0.885 200 D CB 0.406 41.212 40.800 0.010 0.000 1.198 200 D HN 0.743 nan 8.370 nan 0.000 0.437 201 N N 0.781 119.493 118.700 0.020 0.000 2.778 201 N HA -0.225 4.517 4.740 0.003 0.000 0.249 201 N C 0.973 176.502 175.510 0.032 0.000 1.069 201 N CA 1.186 54.248 53.050 0.019 0.000 0.831 201 N CB -1.196 37.297 38.487 0.010 0.000 1.142 201 N HN 0.769 nan 8.380 nan 0.000 0.573 202 G N -2.240 106.592 108.800 0.053 0.000 2.148 202 G HA2 -0.308 3.654 3.960 0.003 0.000 0.254 202 G HA3 -0.308 3.654 3.960 0.003 0.000 0.254 202 G C -0.028 174.966 174.900 0.156 0.000 0.981 202 G CA 0.311 45.471 45.100 0.101 0.000 0.670 202 G HN 0.330 nan 8.290 nan 0.000 0.528 203 L N -0.523 120.760 121.223 0.100 0.000 2.436 203 L HA 0.519 4.861 4.340 0.003 0.000 0.265 203 L C 0.632 177.660 176.870 0.265 0.000 1.168 203 L CA -0.178 54.704 54.840 0.071 0.000 0.815 203 L CB 0.198 42.275 42.059 0.030 0.000 1.109 203 L HN 0.216 nan 8.230 nan 0.000 0.462 204 W N 1.558 122.771 121.300 -0.146 0.000 2.516 204 W HA 0.434 5.097 4.660 0.005 0.000 0.343 204 W C 0.166 176.724 176.519 0.066 0.000 1.094 204 W CA -0.977 56.248 57.345 -0.201 0.000 1.250 204 W CB 0.457 29.506 29.460 -0.686 0.000 1.308 204 W HN 0.432 nan 8.180 nan 0.000 0.588 205 N N 1.374 120.277 118.700 0.337 0.000 2.324 205 N HA 0.141 4.883 4.740 0.003 0.000 0.285 205 N C -1.557 174.175 175.510 0.370 0.000 1.076 205 N CA -0.490 52.778 53.050 0.363 0.000 0.864 205 N CB 1.374 39.959 38.487 0.162 0.000 1.632 205 N HN 0.356 nan 8.380 nan 0.000 0.478 206 D N 2.671 123.322 120.400 0.419 0.000 2.302 206 D HA 0.443 5.085 4.640 0.003 0.000 0.248 206 D C 0.441 176.859 176.300 0.197 0.000 1.094 206 D CA -0.191 54.012 54.000 0.338 0.000 0.897 206 D CB 1.165 42.169 40.800 0.340 0.000 1.200 206 D HN 0.624 nan 8.370 nan 0.000 0.429 207 I N -2.999 117.679 120.570 0.180 0.000 3.279 207 I HA 0.435 4.607 4.170 0.003 0.000 0.315 207 I C -0.433 175.778 176.117 0.157 0.000 1.225 207 I CA -1.253 60.129 61.300 0.136 0.000 0.947 207 I CB 2.034 40.084 38.000 0.083 0.000 1.293 207 I HN 0.261 nan 8.210 nan 0.000 0.468 208 S N 0.696 116.479 115.700 0.138 0.000 2.533 208 S HA 0.146 4.618 4.470 0.003 0.000 0.282 208 S C 0.901 175.624 174.600 0.204 0.000 1.304 208 S CA -0.561 57.718 58.200 0.132 0.000 1.063 208 S CB 0.393 63.658 63.200 0.107 0.000 0.881 208 S HN 0.701 nan 8.310 nan 0.000 0.493 209 c N 4.218 122.893 118.600 0.125 0.000 2.449 209 c HA 0.013 4.585 4.570 0.003 0.000 0.283 209 c C 2.380 176.563 174.090 0.156 0.000 1.453 209 c CA 0.078 56.452 56.329 0.074 0.000 1.779 209 c CB -1.399 41.074 42.510 -0.062 0.000 1.779 209 c HN 0.831 nan 8.230 nan 0.000 0.546 210 Q N 0.764 120.658 119.800 0.158 0.000 2.389 210 Q HA 0.104 4.446 4.340 0.003 0.000 0.204 210 Q C 1.014 177.129 176.000 0.192 0.000 0.944 210 Q CA 0.638 56.527 55.803 0.143 0.000 0.908 210 Q CB -0.032 28.761 28.738 0.092 0.000 1.002 210 Q HN 0.616 nan 8.270 nan 0.000 0.493 211 K N 0.761 121.310 120.400 0.249 0.000 2.230 211 K HA 0.123 4.445 4.320 0.003 0.000 0.253 211 K C -0.383 176.387 176.600 0.283 0.000 1.008 211 K CA 0.250 56.657 56.287 0.200 0.000 0.910 211 K CB 0.432 33.007 32.500 0.126 0.000 0.994 211 K HN -0.097 nan 8.250 nan 0.000 0.495 212 K N 2.346 122.834 120.400 0.146 0.000 2.339 212 K HA 0.270 4.592 4.320 0.003 0.000 0.264 212 K C -0.596 176.011 176.600 0.011 0.000 0.986 212 K CA -0.722 55.659 56.287 0.156 0.000 0.866 212 K CB 1.271 33.834 32.500 0.105 0.000 1.103 212 K HN 0.244 nan 8.250 nan 0.000 0.441 213 K N 1.130 121.512 120.400 -0.030 0.000 2.433 213 K HA 0.346 4.668 4.320 0.003 0.000 0.252 213 K C -0.413 176.178 176.600 -0.016 0.000 1.015 213 K CA -0.880 55.280 56.287 -0.213 0.000 0.860 213 K CB 1.625 33.677 32.500 -0.746 0.000 1.359 213 K HN 0.405 nan 8.250 nan 0.000 0.452 214 T N 1.571 116.103 114.554 -0.036 0.000 2.871 214 T HA 0.135 4.486 4.350 0.003 0.000 0.296 214 T C 0.146 174.877 174.700 0.052 0.000 0.998 214 T CA 0.036 62.145 62.100 0.016 0.000 1.162 214 T CB 0.148 69.016 68.868 0.000 0.000 0.947 214 T HN 0.522 nan 8.240 nan 0.000 0.536 215 A N 3.926 126.777 122.820 0.051 0.000 2.354 215 A HA 0.546 4.868 4.320 0.003 0.000 0.281 215 A C -0.142 177.434 177.584 -0.014 0.000 1.174 215 A CA -0.565 51.498 52.037 0.043 0.000 0.828 215 A CB 0.237 19.252 19.000 0.025 0.000 1.099 215 A HN 0.695 nan 8.150 nan 0.000 0.516 216 V N 3.197 123.102 119.914 -0.015 0.000 2.443 216 V HA 0.270 4.392 4.120 0.003 0.000 0.293 216 V C -0.147 175.922 176.094 -0.042 0.000 1.021 216 V CA -0.671 61.603 62.300 -0.043 0.000 0.848 216 V CB 0.970 32.753 31.823 -0.067 0.000 0.998 216 V HN 1.024 nan 8.190 nan 0.000 0.424 217 c N 3.509 122.074 118.600 -0.058 0.000 2.358 217 c HA 0.684 5.256 4.570 0.003 0.000 0.354 217 c C 0.294 174.251 174.090 -0.221 0.000 1.183 217 c CA -0.565 55.656 56.329 -0.181 0.000 2.150 217 c CB 1.173 43.541 42.510 -0.237 0.000 2.361 217 c HN 0.953 nan 8.230 nan 0.000 0.535 218 E N 0.359 120.293 120.200 -0.443 0.000 2.222 218 E HA 0.683 5.035 4.350 0.003 0.000 0.267 218 E C -1.816 174.303 176.600 -0.802 0.000 0.884 218 E CA -0.303 55.874 56.400 -0.373 0.000 0.764 218 E CB 1.005 30.680 29.700 -0.041 0.000 1.169 218 E HN 0.551 nan 8.360 nan 0.000 0.413 219 F N 3.179 123.042 119.950 -0.145 0.000 2.576 219 F HA 0.429 4.958 4.527 0.003 0.000 0.313 219 F C -2.011 173.761 175.800 -0.046 0.000 1.078 219 F CA -2.170 55.809 58.000 -0.034 0.000 0.921 219 F CB 1.614 40.666 39.000 0.087 0.000 1.232 219 F HN 0.323 nan 8.300 nan 0.000 0.459 220 P HA 0.061 nan 4.420 nan 0.000 0.266 220 P C -0.543 176.786 177.300 0.048 0.000 1.186 220 P CA 0.003 63.138 63.100 0.059 0.000 0.767 220 P CB 0.571 32.309 31.700 0.064 0.000 0.820 221 A N 0.000 122.820 122.820 0.001 0.000 2.254 221 A HA 0.000 4.322 4.320 0.003 0.000 0.244 221 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 221 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486