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 1kwx_1_B 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 1.115 121.684 120.570 -0.002 0.000 2.151 74 I HA -0.303 3.870 4.170 0.004 0.000 0.243 74 I C 2.277 178.393 176.117 -0.002 0.000 1.080 74 I CA 2.232 63.531 61.300 -0.002 0.000 1.339 74 I CB -0.331 37.668 38.000 -0.002 0.000 1.039 74 I HN 0.459 nan 8.210 nan 0.000 0.409 75 E N 0.327 120.525 120.200 -0.002 0.000 2.153 75 E HA -0.140 4.212 4.350 0.004 0.000 0.194 75 E C 2.178 178.777 176.600 -0.002 0.000 0.988 75 E CA 0.954 57.353 56.400 -0.002 0.000 0.811 75 E CB -0.200 29.499 29.700 -0.002 0.000 0.746 75 E HN 0.301 nan 8.360 nan 0.000 0.466 76 V N 0.992 120.904 119.914 -0.002 0.000 2.453 76 V HA -0.212 3.910 4.120 0.004 0.000 0.247 76 V C 1.936 178.028 176.094 -0.003 0.000 1.048 76 V CA 1.567 63.865 62.300 -0.003 0.000 1.049 76 V CB -0.325 31.497 31.823 -0.003 0.000 0.672 76 V HN 0.194 nan 8.190 nan 0.000 0.457 77 K N -0.285 120.113 120.400 -0.003 0.000 2.057 77 K HA -0.150 4.172 4.320 0.004 0.000 0.206 77 K C 2.114 178.712 176.600 -0.003 0.000 1.050 77 K CA 1.227 57.512 56.287 -0.003 0.000 0.935 77 K CB -0.335 32.163 32.500 -0.003 0.000 0.715 77 K HN 0.236 nan 8.250 nan 0.000 0.439 78 L N 1.171 122.392 121.223 -0.003 0.000 2.046 78 L HA -0.125 4.217 4.340 0.004 0.000 0.208 78 L C 2.226 179.094 176.870 -0.003 0.000 1.077 78 L CA 1.694 56.532 54.840 -0.003 0.000 0.747 78 L CB -0.672 41.385 42.059 -0.002 0.000 0.896 78 L HN 0.119 nan 8.230 nan 0.000 0.432 79 A N -0.515 122.303 122.820 -0.003 0.000 1.877 79 A HA -0.266 4.056 4.320 0.004 0.000 0.216 79 A C 2.108 179.690 177.584 -0.004 0.000 1.186 79 A CA 2.189 54.224 52.037 -0.003 0.000 0.620 79 A CB -1.006 17.992 19.000 -0.003 0.000 0.822 79 A HN 0.680 nan 8.150 nan 0.000 0.443 80 N N -0.859 117.839 118.700 -0.004 0.000 2.223 80 N HA -0.110 4.632 4.740 0.004 0.000 0.185 80 N C 1.807 177.314 175.510 -0.004 0.000 1.016 80 N CA 1.493 54.541 53.050 -0.004 0.000 0.863 80 N CB -0.228 38.256 38.487 -0.004 0.000 0.983 80 N HN 0.480 nan 8.380 nan 0.000 0.429 81 M N 0.642 120.240 119.600 -0.004 0.000 2.254 81 M HA -0.082 4.400 4.480 0.004 0.000 0.265 81 M C 1.617 177.914 176.300 -0.005 0.000 1.066 81 M CA 1.238 56.536 55.300 -0.004 0.000 1.123 81 M CB 0.025 32.623 32.600 -0.004 0.000 1.388 81 M HN 0.123 nan 8.290 nan 0.000 0.425 82 E N 0.487 120.684 120.200 -0.004 0.000 2.106 82 E HA -0.148 4.204 4.350 0.004 0.000 0.192 82 E C 2.084 178.681 176.600 -0.005 0.000 0.984 82 E CA 1.195 57.593 56.400 -0.004 0.000 0.806 82 E CB -0.146 29.552 29.700 -0.004 0.000 0.750 82 E HN 0.503 nan 8.360 nan 0.000 0.458 83 A N 1.680 124.497 122.820 -0.005 0.000 1.898 83 A HA -0.202 4.120 4.320 0.004 0.000 0.216 83 A C 2.018 179.598 177.584 -0.007 0.000 1.181 83 A CA 1.154 53.188 52.037 -0.006 0.000 0.620 83 A CB -0.242 18.755 19.000 -0.006 0.000 0.819 83 A HN 0.061 nan 8.150 nan 0.000 0.442 84 E N 0.012 120.208 120.200 -0.006 0.000 2.077 84 E HA -0.162 4.190 4.350 0.004 0.000 0.193 84 E C 1.997 178.592 176.600 -0.007 0.000 0.989 84 E CA 1.156 57.552 56.400 -0.007 0.000 0.800 84 E CB -0.396 29.300 29.700 -0.006 0.000 0.746 84 E HN 0.736 nan 8.360 nan 0.000 0.452 85 I N 1.340 121.906 120.570 -0.007 0.000 2.226 85 I HA -0.292 3.880 4.170 0.004 0.000 0.245 85 I C 1.949 178.061 176.117 -0.008 0.000 1.100 85 I CA 1.092 62.387 61.300 -0.007 0.000 1.374 85 I CB -0.398 37.599 38.000 -0.006 0.000 1.057 85 I HN 0.113 nan 8.210 nan 0.000 0.413 86 N N -0.039 118.656 118.700 -0.007 0.000 2.104 86 N HA -0.168 4.574 4.740 0.004 0.000 0.190 86 N C 1.680 177.184 175.510 -0.010 0.000 1.024 86 N CA 1.825 54.870 53.050 -0.008 0.000 0.853 86 N CB -0.139 38.343 38.487 -0.008 0.000 1.008 86 N HN 0.293 nan 8.380 nan 0.000 0.424 87 T N 1.389 115.937 114.554 -0.010 0.000 2.746 87 T HA -0.060 4.292 4.350 0.004 0.000 0.267 87 T C 1.964 176.657 174.700 -0.012 0.000 1.039 87 T CA 0.717 62.810 62.100 -0.011 0.000 1.142 87 T CB -0.258 68.604 68.868 -0.011 0.000 0.866 87 T HN 0.153 nan 8.240 nan 0.000 0.444 88 L N 0.383 121.599 121.223 -0.011 0.000 2.083 88 L HA -0.126 4.216 4.340 0.004 0.000 0.209 88 L C 2.618 179.480 176.870 -0.013 0.000 1.083 88 L CA 1.441 56.274 54.840 -0.012 0.000 0.752 88 L CB -0.382 41.671 42.059 -0.010 0.000 0.899 88 L HN 0.265 nan 8.230 nan 0.000 0.433 89 K N -0.682 119.711 120.400 -0.012 0.000 2.097 89 K HA -0.117 4.206 4.320 0.004 0.000 0.206 89 K C 2.233 178.825 176.600 -0.014 0.000 1.049 89 K CA 1.539 57.819 56.287 -0.012 0.000 0.933 89 K CB -0.124 32.370 32.500 -0.010 0.000 0.717 89 K HN 0.151 nan 8.250 nan 0.000 0.442 90 S N 1.100 116.791 115.700 -0.015 0.000 2.368 90 S HA -0.132 4.341 4.470 0.004 0.000 0.224 90 S C 1.880 176.467 174.600 -0.021 0.000 1.029 90 S CA 1.126 59.315 58.200 -0.018 0.000 0.988 90 S CB -0.056 63.133 63.200 -0.018 0.000 0.838 90 S HN 0.276 nan 8.310 nan 0.000 0.462 91 K N 0.742 121.131 120.400 -0.019 0.000 2.057 91 K HA -0.059 4.264 4.320 0.004 0.000 0.207 91 K C 2.105 178.692 176.600 -0.021 0.000 1.049 91 K CA 0.951 57.226 56.287 -0.020 0.000 0.931 91 K CB -0.232 32.257 32.500 -0.018 0.000 0.714 91 K HN 0.204 nan 8.250 nan 0.000 0.440 92 L N 1.682 122.893 121.223 -0.020 0.000 2.093 92 L HA -0.120 4.222 4.340 0.004 0.000 0.208 92 L C 1.990 178.845 176.870 -0.024 0.000 1.085 92 L CA 1.867 56.694 54.840 -0.022 0.000 0.755 92 L CB -0.504 41.543 42.059 -0.021 0.000 0.904 92 L HN 0.180 nan 8.230 nan 0.000 0.435 93 E N -0.496 119.691 120.200 -0.023 0.000 2.106 93 E HA -0.209 4.143 4.350 0.004 0.000 0.192 93 E C 2.230 178.812 176.600 -0.030 0.000 0.984 93 E CA 1.228 57.613 56.400 -0.024 0.000 0.806 93 E CB -0.388 29.299 29.700 -0.022 0.000 0.750 93 E HN 0.548 nan 8.360 nan 0.000 0.458 94 L N -0.077 121.127 121.223 -0.031 0.000 2.046 94 L HA -0.182 4.160 4.340 0.004 0.000 0.208 94 L C 1.969 178.821 176.870 -0.030 0.000 1.077 94 L CA 1.739 56.557 54.840 -0.038 0.000 0.747 94 L CB -0.453 41.584 42.059 -0.037 0.000 0.896 94 L HN 0.244 nan 8.230 nan 0.000 0.432 95 T N -0.167 114.374 114.554 -0.022 0.000 2.746 95 T HA -0.198 4.155 4.350 0.004 0.000 0.267 95 T C 1.525 176.228 174.700 0.004 0.000 1.039 95 T CA 1.973 64.067 62.100 -0.010 0.000 1.142 95 T CB -0.409 68.448 68.868 -0.019 0.000 0.866 95 T HN 0.500 nan 8.240 nan 0.000 0.444 96 N N 0.377 119.069 118.700 -0.014 0.000 2.142 96 N HA -0.049 4.693 4.740 0.004 0.000 0.186 96 N C 2.006 177.501 175.510 -0.024 0.000 1.023 96 N CA 0.844 53.888 53.050 -0.011 0.000 0.852 96 N CB 0.005 38.474 38.487 -0.031 0.000 0.998 96 N HN 0.350 nan 8.380 nan 0.000 0.424 97 K N 0.549 120.924 120.400 -0.042 0.000 2.057 97 K HA -0.096 4.226 4.320 0.004 0.000 0.206 97 K C 1.927 178.494 176.600 -0.054 0.000 1.050 97 K CA 0.721 56.966 56.287 -0.069 0.000 0.935 97 K CB -0.168 32.288 32.500 -0.073 0.000 0.715 97 K HN 0.076 nan 8.250 nan 0.000 0.439 98 L N 1.111 122.319 121.223 -0.024 0.000 2.093 98 L HA -0.182 4.160 4.340 0.004 0.000 0.208 98 L C 2.332 179.238 176.870 0.060 0.000 1.085 98 L CA 1.811 56.663 54.840 0.019 0.000 0.755 98 L CB -0.706 41.360 42.059 0.012 0.000 0.904 98 L HN 0.309 nan 8.230 nan 0.000 0.435 99 H N -0.447 118.592 119.070 -0.052 0.000 2.321 99 H HA -0.134 4.424 4.556 0.004 0.000 0.300 99 H C 1.913 177.133 175.328 -0.181 0.000 1.087 99 H CA 1.559 57.565 56.048 -0.070 0.000 1.319 99 H CB 0.238 29.960 29.762 -0.067 0.000 1.379 99 H HN 0.440 nan 8.280 nan 0.000 0.501 100 A N 0.975 123.491 122.820 -0.507 0.000 1.883 100 A HA -0.206 4.116 4.320 0.004 0.000 0.217 100 A C 2.404 179.595 177.584 -0.655 0.000 1.186 100 A CA 1.528 52.916 52.037 -1.082 0.000 0.624 100 A CB -1.336 17.092 19.000 -0.953 0.000 0.822 100 A HN 0.554 nan 8.150 nan 0.000 0.444 101 F N 2.043 121.741 119.950 -0.419 0.000 2.095 101 F HA -0.229 4.300 4.527 0.004 0.000 0.298 101 F C 2.784 178.466 175.800 -0.197 0.000 1.104 101 F CA 2.248 60.100 58.000 -0.247 0.000 1.232 101 F CB -0.459 38.445 39.000 -0.160 0.000 0.987 101 F HN 0.320 nan 8.300 nan 0.000 0.475 102 S N -0.194 115.432 115.700 -0.123 0.000 2.419 102 S HA -0.184 4.289 4.470 0.004 0.000 0.233 102 S C 1.713 176.184 174.600 -0.216 0.000 1.016 102 S CA 1.245 59.345 58.200 -0.167 0.000 0.974 102 S CB -0.524 62.657 63.200 -0.032 0.000 0.786 102 S HN 0.370 nan 8.310 nan 0.000 0.492 103 M N 0.914 120.355 119.600 -0.265 0.000 2.494 103 M HA 0.299 4.781 4.480 0.004 0.000 0.232 103 M C 1.606 177.903 176.300 -0.005 0.000 1.137 103 M CA 0.614 55.853 55.300 -0.101 0.000 1.012 103 M CB -0.685 31.916 32.600 0.002 0.000 1.567 103 M HN 0.683 nan 8.290 nan 0.000 0.486 104 G N 0.991 109.695 108.800 -0.159 0.000 2.176 104 G HA2 -0.234 3.728 3.960 0.004 0.000 0.232 104 G HA3 -0.234 3.728 3.960 0.004 0.000 0.232 104 G C 0.304 175.180 174.900 -0.040 0.000 0.986 104 G CA -0.008 45.032 45.100 -0.100 0.000 0.643 104 G HN 0.447 nan 8.290 nan 0.000 0.522 105 K N 1.144 121.482 120.400 -0.104 0.000 2.447 105 K HA 0.268 4.590 4.320 0.004 0.000 0.281 105 K C 0.232 176.823 176.600 -0.016 0.000 1.031 105 K CA 0.007 56.268 56.287 -0.042 0.000 1.019 105 K CB 0.272 32.603 32.500 -0.282 0.000 0.918 105 K HN 0.003 nan 8.250 nan 0.000 0.476 106 K N 2.196 122.617 120.400 0.035 0.000 2.118 106 K HA 0.142 4.464 4.320 0.004 0.000 0.267 106 K C -0.219 176.407 176.600 0.043 0.000 0.991 106 K CA -0.437 55.875 56.287 0.041 0.000 0.916 106 K CB 1.517 34.046 32.500 0.048 0.000 1.041 106 K HN 0.552 nan 8.250 nan 0.000 0.455 107 S N 0.507 116.238 115.700 0.053 0.000 2.563 107 S HA 0.135 4.607 4.470 0.004 0.000 0.294 107 S C 1.248 175.862 174.600 0.024 0.000 1.279 107 S CA 1.037 59.260 58.200 0.038 0.000 1.069 107 S CB -0.083 63.139 63.200 0.037 0.000 0.828 107 S HN 0.812 nan 8.310 nan 0.000 0.497 108 G N 2.356 111.164 108.800 0.014 0.000 2.186 108 G HA2 -0.248 3.714 3.960 0.004 0.000 0.266 108 G HA3 -0.248 3.714 3.960 0.004 0.000 0.266 108 G C -0.044 174.862 174.900 0.009 0.000 0.982 108 G CA 0.428 45.533 45.100 0.009 0.000 0.670 108 G HN 0.517 nan 8.290 nan 0.000 0.533 109 K N 0.089 120.497 120.400 0.013 0.000 2.281 109 K HA 0.496 4.818 4.320 0.004 0.000 0.242 109 K C 0.558 177.143 176.600 -0.024 0.000 0.971 109 K CA -0.869 55.424 56.287 0.010 0.000 0.834 109 K CB 1.357 33.883 32.500 0.043 0.000 1.181 109 K HN 0.244 nan 8.250 nan 0.000 0.435 110 K N 0.651 120.990 120.400 -0.102 0.000 2.319 110 K HA 0.112 4.434 4.320 0.004 0.000 0.265 110 K C -0.101 176.325 176.600 -0.289 0.000 1.000 110 K CA -0.191 55.948 56.287 -0.246 0.000 0.943 110 K CB 0.238 32.447 32.500 -0.484 0.000 0.950 110 K HN 0.317 nan 8.250 nan 0.000 0.485 111 F N 3.399 123.139 119.950 -0.351 0.000 2.405 111 F HA 0.329 4.859 4.527 0.005 0.000 0.355 111 F C -1.146 174.497 175.800 -0.262 0.000 1.121 111 F CA -1.318 56.565 58.000 -0.195 0.000 1.112 111 F CB 0.075 39.077 39.000 0.003 0.000 1.126 111 F HN 0.234 nan 8.300 nan 0.000 0.481 112 F N 5.788 125.725 119.950 -0.022 0.000 2.436 112 F HA 0.682 5.211 4.527 0.003 0.000 0.340 112 F C -0.230 175.348 175.800 -0.369 0.000 1.113 112 F CA -0.998 56.888 58.000 -0.190 0.000 1.022 112 F CB 1.696 40.661 39.000 -0.058 0.000 1.128 112 F HN 0.354 nan 8.300 nan 0.000 0.466 113 V N 2.075 121.890 119.914 -0.165 0.000 3.120 113 V HA 0.778 4.901 4.120 0.004 0.000 0.303 113 V C -1.240 174.795 176.094 -0.098 0.000 1.238 113 V CA -0.132 62.050 62.300 -0.197 0.000 1.008 113 V CB 2.463 34.025 31.823 -0.435 0.000 1.064 113 V HN 0.861 nan 8.190 nan 0.000 0.434 114 T N 2.692 117.163 114.554 -0.137 0.000 2.883 114 T HA 0.446 4.799 4.350 0.004 0.000 0.301 114 T C -0.087 174.456 174.700 -0.262 0.000 1.158 114 T CA 0.032 62.012 62.100 -0.200 0.000 1.007 114 T CB 1.560 70.249 68.868 -0.298 0.000 1.186 114 T HN 1.012 nan 8.240 nan 0.000 0.499 115 N N 1.591 120.187 118.700 -0.174 0.000 2.203 115 N HA 0.086 4.828 4.740 0.004 0.000 0.207 115 N C 0.355 175.862 175.510 -0.006 0.000 1.130 115 N CA -0.005 53.005 53.050 -0.066 0.000 0.861 115 N CB -0.393 38.103 38.487 0.015 0.000 1.005 115 N HN 0.817 nan 8.380 nan 0.000 0.507 116 H N -1.163 117.925 119.070 0.031 0.000 3.080 116 H HA -0.169 4.389 4.556 0.003 0.000 0.254 116 H C -0.577 174.762 175.328 0.020 0.000 1.179 116 H CA 1.180 57.241 56.048 0.022 0.000 1.144 116 H CB -1.628 28.145 29.762 0.018 0.000 1.261 116 H HN 0.614 nan 8.280 nan 0.000 0.333 117 E N 1.090 121.337 120.200 0.079 0.000 2.283 117 E HA 0.371 4.724 4.350 0.004 0.000 0.278 117 E C 0.012 176.646 176.600 0.056 0.000 1.027 117 E CA -0.550 55.888 56.400 0.064 0.000 0.843 117 E CB 0.907 30.636 29.700 0.050 0.000 1.062 117 E HN 0.234 nan 8.360 nan 0.000 0.401 118 R N 4.354 124.880 120.500 0.043 0.000 2.407 118 R HA 0.519 4.861 4.340 0.004 0.000 0.303 118 R C -0.123 176.211 176.300 0.057 0.000 0.981 118 R CA -0.271 55.849 56.100 0.034 0.000 0.905 118 R CB 1.271 31.553 30.300 -0.030 0.000 1.099 118 R HN 0.564 nan 8.270 nan 0.000 0.459 119 M N 0.010 119.684 119.600 0.124 0.000 2.833 119 M HA 0.539 5.021 4.480 0.004 0.000 0.270 119 M C -2.990 173.482 176.300 0.287 0.000 1.209 119 M CA -2.538 52.847 55.300 0.143 0.000 0.826 119 M CB 2.192 34.850 32.600 0.098 0.000 1.657 119 M HN 0.149 nan 8.290 nan 0.000 0.492 120 P HA 0.133 nan 4.420 nan 0.000 0.270 120 P C -0.031 177.342 177.300 0.122 0.000 1.223 120 P CA -0.247 63.010 63.100 0.262 0.000 0.785 120 P CB 0.307 32.087 31.700 0.134 0.000 0.923 121 F N 2.252 121.976 119.950 -0.377 0.000 2.120 121 F HA -0.267 4.262 4.527 0.003 0.000 0.300 121 F C 2.250 177.870 175.800 -0.300 0.000 1.095 121 F CA 2.554 60.105 58.000 -0.749 0.000 1.249 121 F CB -0.951 37.430 39.000 -1.033 0.000 0.995 121 F HN 0.306 nan 8.300 nan 0.000 0.480 122 S N -0.306 115.280 115.700 -0.190 0.000 2.383 122 S HA -0.259 4.214 4.470 0.004 0.000 0.229 122 S C 2.008 176.485 174.600 -0.206 0.000 1.030 122 S CA 1.479 59.558 58.200 -0.202 0.000 1.002 122 S CB -0.721 62.441 63.200 -0.064 0.000 0.829 122 S HN 0.514 nan 8.310 nan 0.000 0.467 123 K N 0.641 120.964 120.400 -0.129 0.000 2.103 123 K HA 0.084 4.406 4.320 0.004 0.000 0.204 123 K C 2.148 178.676 176.600 -0.120 0.000 1.052 123 K CA 1.131 57.367 56.287 -0.086 0.000 0.945 123 K CB -0.422 32.068 32.500 -0.017 0.000 0.722 123 K HN 0.283 nan 8.250 nan 0.000 0.443 124 V N 2.048 121.863 119.914 -0.166 0.000 2.295 124 V HA -0.260 3.862 4.120 0.004 0.000 0.246 124 V C 2.084 178.016 176.094 -0.270 0.000 1.049 124 V CA 1.710 63.911 62.300 -0.164 0.000 1.024 124 V CB -0.389 31.365 31.823 -0.115 0.000 0.648 124 V HN 0.285 nan 8.190 nan 0.000 0.447 125 K N 0.224 120.344 120.400 -0.468 0.000 2.057 125 K HA -0.150 4.172 4.320 0.004 0.000 0.207 125 K C 2.327 178.794 176.600 -0.221 0.000 1.049 125 K CA 1.529 57.572 56.287 -0.405 0.000 0.931 125 K CB -0.430 31.764 32.500 -0.510 0.000 0.714 125 K HN 0.480 nan 8.250 nan 0.000 0.440 126 A N 1.432 124.145 122.820 -0.178 0.000 1.902 126 A HA -0.158 4.164 4.320 0.004 0.000 0.217 126 A C 2.089 179.627 177.584 -0.076 0.000 1.181 126 A CA 1.115 53.089 52.037 -0.105 0.000 0.623 126 A CB -0.511 18.441 19.000 -0.080 0.000 0.818 126 A HN 0.212 nan 8.150 nan 0.000 0.443 127 L N -0.012 121.166 121.223 -0.075 0.000 1.994 127 L HA -0.170 4.172 4.340 0.004 0.000 0.208 127 L C 2.502 179.353 176.870 -0.032 0.000 1.071 127 L CA 2.230 57.047 54.840 -0.039 0.000 0.745 127 L CB -1.030 41.012 42.059 -0.028 0.000 0.892 127 L HN 0.486 nan 8.230 nan 0.000 0.431 128 c N -1.210 117.347 118.600 -0.072 0.000 2.425 128 c HA -0.100 4.472 4.570 0.004 0.000 0.277 128 c C 2.889 176.938 174.090 -0.070 0.000 1.280 128 c CA 1.033 57.309 56.329 -0.089 0.000 1.744 128 c CB -1.182 41.228 42.510 -0.167 0.000 1.989 128 c HN 0.620 nan 8.230 nan 0.000 0.491 129 S N 0.296 115.951 115.700 -0.074 0.000 2.368 129 S HA -0.228 4.245 4.470 0.004 0.000 0.225 129 S C 1.841 176.436 174.600 -0.007 0.000 1.030 129 S CA 1.594 59.765 58.200 -0.048 0.000 0.999 129 S CB -0.445 62.720 63.200 -0.057 0.000 0.844 129 S HN 0.777 nan 8.310 nan 0.000 0.459 130 E N 0.754 120.953 120.200 -0.002 0.000 2.204 130 E HA -0.081 4.271 4.350 0.004 0.000 0.195 130 E C 1.323 177.953 176.600 0.050 0.000 0.990 130 E CA 0.710 57.120 56.400 0.016 0.000 0.821 130 E CB -0.065 29.640 29.700 0.008 0.000 0.750 130 E HN 0.455 nan 8.360 nan 0.000 0.477 131 L N 0.111 121.388 121.223 0.090 0.000 2.592 131 L HA 0.181 4.524 4.340 0.004 0.000 0.227 131 L C 0.318 177.350 176.870 0.270 0.000 1.127 131 L CA -0.171 54.777 54.840 0.180 0.000 0.884 131 L CB 0.194 42.429 42.059 0.293 0.000 1.065 131 L HN 0.065 nan 8.230 nan 0.000 0.457 132 R N -0.289 120.305 120.500 0.158 0.000 3.776 132 R HA -0.123 4.219 4.340 0.004 0.000 0.312 132 R C 0.256 176.644 176.300 0.148 0.000 1.181 132 R CA 0.736 56.922 56.100 0.143 0.000 0.836 132 R CB -2.476 27.915 30.300 0.151 0.000 1.324 132 R HN 0.498 nan 8.270 nan 0.000 0.501 133 G N -0.880 107.899 108.800 -0.035 0.000 3.209 133 G HA2 0.763 4.725 3.960 0.004 0.000 0.236 133 G HA3 0.763 4.725 3.960 0.004 0.000 0.236 133 G C -0.255 174.435 174.900 -0.351 0.000 1.329 133 G CA 0.400 45.187 45.100 -0.522 0.000 1.015 133 G HN 0.230 nan 8.290 nan 0.000 0.571 134 T N -3.443 110.864 114.554 -0.410 0.000 2.864 134 T HA 0.558 4.910 4.350 0.004 0.000 0.299 134 T C -0.539 174.044 174.700 -0.195 0.000 1.166 134 T CA -0.611 61.355 62.100 -0.223 0.000 1.007 134 T CB 1.305 70.091 68.868 -0.137 0.000 1.219 134 T HN 0.589 nan 8.240 nan 0.000 0.506 135 V N 1.903 121.749 119.914 -0.114 0.000 2.599 135 V HA 0.441 4.563 4.120 0.004 0.000 0.300 135 V C 1.444 177.545 176.094 0.011 0.000 1.034 135 V CA -0.210 62.060 62.300 -0.050 0.000 1.115 135 V CB -0.237 31.584 31.823 -0.003 0.000 0.934 135 V HN 1.273 nan 8.190 nan 0.000 0.485 136 A N 6.800 129.643 122.820 0.039 0.000 2.584 136 A HA 0.329 4.651 4.320 0.004 0.000 0.239 136 A C -0.167 177.462 177.584 0.076 0.000 1.043 136 A CA 0.488 52.599 52.037 0.123 0.000 0.756 136 A CB -0.373 18.662 19.000 0.058 0.000 0.963 136 A HN 0.756 nan 8.150 nan 0.000 0.511 137 I N 4.462 125.120 120.570 0.145 0.000 2.468 137 I HA 0.285 4.457 4.170 0.004 0.000 0.285 137 I C -2.573 173.618 176.117 0.125 0.000 1.039 137 I CA -2.064 59.294 61.300 0.096 0.000 1.074 137 I CB 2.736 40.777 38.000 0.069 0.000 1.228 137 I HN 0.372 nan 8.210 nan 0.000 0.436 138 P HA 0.294 nan 4.420 nan 0.000 0.287 138 P C -0.006 177.426 177.300 0.219 0.000 1.307 138 P CA -0.554 62.639 63.100 0.155 0.000 0.777 138 P CB 0.751 32.633 31.700 0.302 0.000 0.883 139 R N 2.222 122.755 120.500 0.054 0.000 2.290 139 R HA 0.181 4.523 4.340 0.004 0.000 0.197 139 R C 0.346 176.565 176.300 -0.135 0.000 0.913 139 R CA 0.475 56.597 56.100 0.036 0.000 1.040 139 R CB -0.392 29.898 30.300 -0.017 0.000 0.992 139 R HN 0.631 nan 8.270 nan 0.000 0.500 140 N N -2.697 115.721 118.700 -0.470 0.000 3.106 140 N HA 0.223 4.965 4.740 0.004 0.000 0.253 140 N C 0.093 174.990 175.510 -1.023 0.000 1.506 140 N CA -0.112 52.451 53.050 -0.812 0.000 0.876 140 N CB 0.179 38.485 38.487 -0.303 0.000 1.452 140 N HN -0.214 nan 8.380 nan 0.000 0.542 141 A N -0.420 121.965 122.820 -0.726 0.000 1.972 141 A HA -0.110 4.212 4.320 0.004 0.000 0.219 141 A C 1.470 178.949 177.584 -0.174 0.000 1.169 141 A CA 1.679 53.517 52.037 -0.333 0.000 0.635 141 A CB -0.888 18.057 19.000 -0.091 0.000 0.810 141 A HN 0.730 nan 8.150 nan 0.000 0.446 142 E N 0.315 120.427 120.200 -0.146 0.000 2.047 142 E HA -0.137 4.216 4.350 0.004 0.000 0.191 142 E C 1.920 178.497 176.600 -0.039 0.000 0.987 142 E CA 1.528 57.891 56.400 -0.062 0.000 0.799 142 E CB -0.296 29.384 29.700 -0.034 0.000 0.752 142 E HN 0.754 nan 8.360 nan 0.000 0.449 143 E N 0.122 120.289 120.200 -0.055 0.000 2.150 143 E HA -0.150 4.202 4.350 0.004 0.000 0.193 143 E C 1.825 178.349 176.600 -0.127 0.000 0.985 143 E CA 0.846 57.253 56.400 0.012 0.000 0.814 143 E CB -0.128 29.624 29.700 0.087 0.000 0.752 143 E HN 0.157 nan 8.360 nan 0.000 0.466 144 N N 1.331 119.966 118.700 -0.108 0.000 2.142 144 N HA -0.184 4.558 4.740 0.004 0.000 0.186 144 N C 1.707 177.190 175.510 -0.045 0.000 1.023 144 N CA 1.214 54.256 53.050 -0.014 0.000 0.852 144 N CB 0.080 38.654 38.487 0.145 0.000 0.998 144 N HN -0.034 nan 8.380 nan 0.000 0.424 145 K N -0.156 120.220 120.400 -0.040 0.000 2.057 145 K HA -0.056 4.267 4.320 0.004 0.000 0.206 145 K C 1.872 178.442 176.600 -0.049 0.000 1.050 145 K CA 1.146 57.417 56.287 -0.027 0.000 0.935 145 K CB -0.223 32.270 32.500 -0.012 0.000 0.715 145 K HN 0.226 nan 8.250 nan 0.000 0.439 146 A N 1.525 124.309 122.820 -0.061 0.000 1.865 146 A HA -0.175 4.148 4.320 0.004 0.000 0.217 146 A C 2.093 179.574 177.584 -0.173 0.000 1.191 146 A CA 1.714 53.728 52.037 -0.038 0.000 0.623 146 A CB -0.662 18.399 19.000 0.102 0.000 0.826 146 A HN 0.355 nan 8.150 nan 0.000 0.444 147 I N -0.682 119.625 120.570 -0.439 0.000 2.226 147 I HA -0.305 3.867 4.170 0.004 0.000 0.245 147 I C 2.822 178.814 176.117 -0.207 0.000 1.100 147 I CA 1.760 62.763 61.300 -0.496 0.000 1.374 147 I CB -0.411 37.219 38.000 -0.617 0.000 1.057 147 I HN 0.554 nan 8.210 nan 0.000 0.413 148 Q N 1.416 121.137 119.800 -0.131 0.000 2.061 148 Q HA -0.268 4.074 4.340 0.004 0.000 0.204 148 Q C 2.026 178.007 176.000 -0.031 0.000 0.984 148 Q CA 2.317 58.086 55.803 -0.057 0.000 0.846 148 Q CB -0.063 28.663 28.738 -0.020 0.000 0.902 148 Q HN 0.679 nan 8.270 nan 0.000 0.421 149 E N -0.839 119.346 120.200 -0.024 0.000 2.274 149 E HA -0.102 4.250 4.350 0.004 0.000 0.194 149 E C 1.925 178.538 176.600 0.022 0.000 0.996 149 E CA 1.084 57.487 56.400 0.005 0.000 0.840 149 E CB -0.042 29.666 29.700 0.012 0.000 0.772 149 E HN 0.184 nan 8.360 nan 0.000 0.491 150 V N 1.621 121.538 119.914 0.006 0.000 2.407 150 V HA -0.152 3.970 4.120 0.004 0.000 0.245 150 V C 2.499 178.607 176.094 0.023 0.000 1.041 150 V CA 1.683 63.997 62.300 0.025 0.000 1.040 150 V CB -0.322 31.511 31.823 0.016 0.000 0.671 150 V HN 0.444 nan 8.190 nan 0.000 0.455 151 A N -1.292 121.522 122.820 -0.010 0.000 1.873 151 A HA -0.162 4.160 4.320 0.004 0.000 0.215 151 A C 1.849 179.475 177.584 0.069 0.000 1.186 151 A CA 1.927 53.967 52.037 0.005 0.000 0.616 151 A CB -0.179 18.802 19.000 -0.032 0.000 0.823 151 A HN 0.419 nan 8.150 nan 0.000 0.442 152 K N -2.069 118.360 120.400 0.049 0.000 3.658 152 K HA -0.181 4.141 4.320 0.004 0.000 0.372 152 K C 0.759 177.381 176.600 0.036 0.000 0.598 152 K CA 2.260 58.578 56.287 0.052 0.000 1.635 152 K CB -2.619 29.931 32.500 0.084 0.000 1.178 152 K HN 0.825 nan 8.250 nan 0.000 0.470 153 T N -1.824 112.755 114.554 0.041 0.000 2.762 153 T HA 0.557 4.909 4.350 0.004 0.000 0.272 153 T C 0.101 174.809 174.700 0.013 0.000 0.982 153 T CA -0.108 62.008 62.100 0.028 0.000 1.013 153 T CB 1.852 70.742 68.868 0.036 0.000 1.309 153 T HN 0.220 nan 8.240 nan 0.000 0.572 154 S N 0.004 115.718 115.700 0.023 0.000 2.533 154 S HA 0.582 5.054 4.470 0.004 0.000 0.282 154 S C -0.064 174.525 174.600 -0.018 0.000 1.304 154 S CA -0.621 57.582 58.200 0.005 0.000 1.063 154 S CB -0.246 63.007 63.200 0.090 0.000 0.881 154 S HN 1.321 nan 8.310 nan 0.000 0.493 155 A N 2.992 125.741 122.820 -0.119 0.000 2.449 155 A HA 0.709 5.032 4.320 0.004 0.000 0.302 155 A C -0.636 176.848 177.584 -0.166 0.000 1.048 155 A CA -0.943 51.028 52.037 -0.110 0.000 0.708 155 A CB 0.755 19.723 19.000 -0.054 0.000 1.274 155 A HN 0.772 nan 8.150 nan 0.000 0.410 156 F N 1.115 121.070 119.950 0.008 0.000 2.471 156 F HA 0.384 4.913 4.527 0.003 0.000 0.353 156 F C 0.540 176.319 175.800 -0.036 0.000 1.113 156 F CA 0.409 58.414 58.000 0.010 0.000 1.262 156 F CB 0.688 39.848 39.000 0.267 0.000 1.146 156 F HN 0.347 nan 8.300 nan 0.000 0.578 157 L N 1.526 122.814 121.223 0.109 0.000 2.322 157 L HA 0.471 4.814 4.340 0.004 0.000 0.269 157 L C 0.817 177.758 176.870 0.119 0.000 1.012 157 L CA -0.937 53.871 54.840 -0.053 0.000 0.815 157 L CB 1.528 43.332 42.059 -0.425 0.000 1.295 157 L HN 0.709 nan 8.230 nan 0.000 0.438 158 G N 2.587 111.467 108.800 0.132 0.000 3.401 158 G HA2 0.452 4.414 3.960 0.004 0.000 0.251 158 G HA3 0.452 4.414 3.960 0.004 0.000 0.251 158 G C -0.219 174.806 174.900 0.208 0.000 0.960 158 G CA 0.087 45.335 45.100 0.247 0.000 1.900 158 G HN 0.328 nan 8.290 nan 0.000 0.645 159 I N 0.742 121.356 120.570 0.074 0.000 2.656 159 I HA 0.506 4.678 4.170 0.004 0.000 0.292 159 I C -0.270 175.854 176.117 0.011 0.000 1.144 159 I CA -0.736 60.590 61.300 0.042 0.000 1.038 159 I CB 2.851 40.818 38.000 -0.056 0.000 1.244 159 I HN 0.226 nan 8.210 nan 0.000 0.420 160 T N -0.112 114.493 114.554 0.085 0.000 2.868 160 T HA 0.387 4.739 4.350 0.004 0.000 0.306 160 T C -1.122 173.527 174.700 -0.085 0.000 1.224 160 T CA -0.752 61.363 62.100 0.025 0.000 1.012 160 T CB 2.133 70.924 68.868 -0.128 0.000 1.221 160 T HN 0.656 nan 8.240 nan 0.000 0.499 161 D N -0.086 120.099 120.400 -0.358 0.000 2.892 161 D HA 0.196 4.838 4.640 0.004 0.000 0.291 161 D C 0.542 176.655 176.300 -0.311 0.000 1.341 161 D CA -0.467 53.181 54.000 -0.586 0.000 0.844 161 D CB 0.290 40.269 40.800 -1.368 0.000 1.093 161 D HN 0.762 nan 8.370 nan 0.000 0.480 162 E N -0.273 119.820 120.200 -0.178 0.000 2.150 162 E HA -0.086 4.266 4.350 0.004 0.000 0.193 162 E C 1.800 178.346 176.600 -0.090 0.000 0.985 162 E CA 0.747 57.082 56.400 -0.109 0.000 0.814 162 E CB 0.446 30.110 29.700 -0.060 0.000 0.752 162 E HN 0.163 nan 8.360 nan 0.000 0.466 163 V N 0.323 120.183 119.914 -0.090 0.000 2.256 163 V HA -0.075 4.047 4.120 0.004 0.000 0.240 163 V C 1.017 177.064 176.094 -0.079 0.000 1.036 163 V CA 1.257 63.517 62.300 -0.067 0.000 1.008 163 V CB 0.129 31.922 31.823 -0.050 0.000 0.648 163 V HN 0.113 nan 8.190 nan 0.000 0.453 164 T N 0.493 114.984 114.554 -0.106 0.000 2.847 164 T HA 0.348 4.700 4.350 0.004 0.000 0.291 164 T C -0.615 173.988 174.700 -0.161 0.000 0.998 164 T CA -0.315 61.722 62.100 -0.105 0.000 0.967 164 T CB 1.723 70.544 68.868 -0.078 0.000 0.954 164 T HN 0.342 nan 8.240 nan 0.000 0.441 165 E N 1.874 121.984 120.200 -0.150 0.000 2.529 165 E HA 0.324 4.676 4.350 0.004 0.000 0.259 165 E C 1.393 177.878 176.600 -0.192 0.000 0.966 165 E CA 1.682 57.970 56.400 -0.187 0.000 0.937 165 E CB -0.274 29.354 29.700 -0.121 0.000 0.923 165 E HN 0.899 nan 8.360 nan 0.000 0.468 166 G N 4.112 112.739 108.800 -0.289 0.000 2.268 166 G HA2 -0.253 3.709 3.960 0.004 0.000 0.240 166 G HA3 -0.253 3.709 3.960 0.004 0.000 0.240 166 G C -0.094 174.716 174.900 -0.150 0.000 1.010 166 G CA 0.226 45.224 45.100 -0.170 0.000 0.618 166 G HN 0.522 nan 8.290 nan 0.000 0.516 167 Q N 0.717 120.374 119.800 -0.238 0.000 2.503 167 Q HA 0.531 4.874 4.340 0.004 0.000 0.227 167 Q C -0.435 175.434 176.000 -0.218 0.000 1.109 167 Q CA -0.291 55.436 55.803 -0.127 0.000 0.922 167 Q CB 0.097 28.782 28.738 -0.088 0.000 1.249 167 Q HN 0.386 nan 8.270 nan 0.000 0.530 168 F N 2.363 122.327 119.950 0.024 0.000 2.443 168 F HA 0.287 4.816 4.527 0.003 0.000 0.353 168 F C 0.716 176.459 175.800 -0.094 0.000 1.101 168 F CA 0.224 58.229 58.000 0.009 0.000 1.226 168 F CB 0.654 39.729 39.000 0.126 0.000 1.140 168 F HN 0.206 nan 8.300 nan 0.000 0.557 169 M N 3.293 122.898 119.600 0.009 0.000 2.518 169 M HA 0.311 4.793 4.480 0.004 0.000 0.300 169 M C -0.998 175.249 176.300 -0.089 0.000 1.175 169 M CA -1.074 54.169 55.300 -0.095 0.000 0.890 169 M CB 1.833 34.421 32.600 -0.020 0.000 1.710 169 M HN 0.437 nan 8.290 nan 0.000 0.453 170 Y N 0.250 120.620 120.300 0.117 0.000 2.411 170 Y HA 0.131 4.683 4.550 0.003 0.000 0.333 170 Y C 1.735 177.687 175.900 0.086 0.000 1.186 170 Y CA -0.528 57.631 58.100 0.098 0.000 1.381 170 Y CB 0.464 38.977 38.460 0.088 0.000 1.273 170 Y HN 0.549 nan 8.280 nan 0.000 0.546 171 V N -1.222 118.843 119.914 0.252 0.000 2.867 171 V HA -0.201 3.922 4.120 0.004 0.000 0.260 171 V C 1.222 177.396 176.094 0.133 0.000 1.099 171 V CA 1.964 64.371 62.300 0.179 0.000 1.122 171 V CB -1.323 30.614 31.823 0.190 0.000 0.708 171 V HN 0.963 nan 8.190 nan 0.000 0.490 172 T N -2.355 112.291 114.554 0.153 0.000 3.086 172 T HA 0.565 4.917 4.350 0.004 0.000 0.250 172 T C 0.940 175.707 174.700 0.111 0.000 1.074 172 T CA 0.399 62.556 62.100 0.094 0.000 0.988 172 T CB -0.118 68.777 68.868 0.046 0.000 0.988 172 T HN 1.787 nan 8.240 nan 0.000 0.530 173 G N -0.573 108.328 108.800 0.167 0.000 2.674 173 G HA2 0.464 4.426 3.960 0.004 0.000 0.686 173 G HA3 0.464 4.426 3.960 0.004 0.000 0.686 173 G C -0.041 175.003 174.900 0.241 0.000 1.195 173 G CA -0.557 44.637 45.100 0.156 0.000 0.776 173 G HN 1.803 nan 8.290 nan 0.000 0.654 174 G N 0.252 109.168 108.800 0.192 0.000 2.650 174 G HA2 0.347 4.309 3.960 0.004 0.000 0.686 174 G HA3 0.347 4.309 3.960 0.004 0.000 0.686 174 G C -0.198 174.802 174.900 0.167 0.000 1.205 174 G CA 0.056 45.292 45.100 0.227 0.000 0.781 174 G HN 1.157 nan 8.290 nan 0.000 0.648 175 R N -0.247 120.323 120.500 0.118 0.000 2.531 175 R HA 0.476 4.818 4.340 0.004 0.000 0.273 175 R C 0.623 176.905 176.300 -0.031 0.000 1.070 175 R CA -0.850 55.266 56.100 0.025 0.000 1.112 175 R CB 0.907 31.243 30.300 0.059 0.000 1.049 175 R HN 0.575 nan 8.270 nan 0.000 0.508 176 L N 2.583 123.707 121.223 -0.164 0.000 2.584 176 L HA -0.062 4.280 4.340 0.004 0.000 0.272 176 L C 1.123 178.063 176.870 0.117 0.000 1.195 176 L CA 0.988 55.718 54.840 -0.183 0.000 0.920 176 L CB 0.751 42.804 42.059 -0.011 0.000 1.173 176 L HN 0.858 nan 8.230 nan 0.000 0.489 177 T N 2.555 117.295 114.554 0.311 0.000 3.246 177 T HA 0.058 4.410 4.350 0.004 0.000 0.231 177 T C 0.500 175.334 174.700 0.223 0.000 0.986 177 T CA 0.231 62.490 62.100 0.265 0.000 1.340 177 T CB -0.651 68.395 68.868 0.296 0.000 1.063 177 T HN 0.391 nan 8.240 nan 0.000 0.427 178 Y N 3.252 123.652 120.300 0.167 0.000 2.304 178 Y HA 0.497 5.049 4.550 0.003 0.000 0.327 178 Y C -0.097 175.758 175.900 -0.075 0.000 1.209 178 Y CA -0.457 57.669 58.100 0.042 0.000 1.299 178 Y CB 0.803 39.297 38.460 0.058 0.000 1.249 178 Y HN 0.653 nan 8.280 nan 0.000 0.519 179 S N 3.124 118.016 115.700 -1.346 0.000 2.607 179 S HA 0.414 4.886 4.470 0.004 0.000 0.273 179 S C -1.262 172.034 174.600 -2.173 0.000 1.148 179 S CA -1.043 56.079 58.200 -1.796 0.000 0.833 179 S CB 1.752 64.390 63.200 -0.936 0.000 1.130 179 S HN 0.717 nan 8.310 nan 0.000 0.470 180 N N -0.199 116.944 118.700 -2.595 0.000 2.622 180 N HA 0.295 5.037 4.740 0.004 0.000 0.293 180 N C -1.663 173.198 175.510 -1.083 0.000 1.788 180 N CA -0.466 51.641 53.050 -1.570 0.000 0.860 180 N CB 0.145 37.848 38.487 -1.306 0.000 1.388 180 N HN 0.720 nan 8.380 nan 0.000 0.496 181 W N 1.711 122.621 121.300 -0.651 0.000 2.209 181 W HA 0.103 4.764 4.660 0.003 0.000 0.344 181 W C 1.249 177.659 176.519 -0.181 0.000 1.285 181 W CA -0.291 56.887 57.345 -0.278 0.000 1.267 181 W CB 0.596 29.929 29.460 -0.212 0.000 1.167 181 W HN 0.019 nan 8.180 nan 0.000 0.574 182 K N 2.637 123.176 120.400 0.231 0.000 2.107 182 K HA 0.160 4.483 4.320 0.004 0.000 0.251 182 K C 0.078 176.727 176.600 0.082 0.000 1.012 182 K CA -0.647 55.706 56.287 0.109 0.000 0.920 182 K CB 0.475 33.043 32.500 0.112 0.000 1.033 182 K HN 0.305 nan 8.250 nan 0.000 0.478 183 K N 2.211 122.632 120.400 0.036 0.000 2.489 183 K HA -0.077 4.245 4.320 0.004 0.000 0.278 183 K C -0.583 176.020 176.600 0.006 0.000 1.000 183 K CA 0.605 56.900 56.287 0.013 0.000 1.012 183 K CB 0.150 32.652 32.500 0.004 0.000 0.903 183 K HN 0.702 nan 8.250 nan 0.000 0.485 184 D N 0.911 121.301 120.400 -0.017 0.000 3.076 184 D HA -0.139 4.503 4.640 0.004 0.000 0.218 184 D C -0.537 175.731 176.300 -0.053 0.000 1.156 184 D CA 1.369 55.351 54.000 -0.029 0.000 0.921 184 D CB -0.604 40.191 40.800 -0.008 0.000 1.113 184 D HN 0.511 nan 8.370 nan 0.000 0.418 185 E N -0.210 119.944 120.200 -0.077 0.000 2.288 185 E HA 0.442 4.794 4.350 0.004 0.000 0.268 185 E C -2.369 173.927 176.600 -0.507 0.000 0.885 185 E CA -1.634 54.667 56.400 -0.165 0.000 0.767 185 E CB 2.172 31.903 29.700 0.052 0.000 1.220 185 E HN -0.013 nan 8.360 nan 0.000 0.427 186 P HA 0.142 nan 4.420 nan 0.000 0.279 186 P C -0.027 177.092 177.300 -0.302 0.000 1.239 186 P CA -0.174 62.476 63.100 -0.750 0.000 0.789 186 P CB 0.844 31.884 31.700 -1.101 0.000 0.933 187 N N 0.765 119.392 118.700 -0.123 0.000 2.159 187 N HA -0.022 4.720 4.740 0.004 0.000 0.217 187 N C 0.225 175.741 175.510 0.010 0.000 1.223 187 N CA -0.075 52.951 53.050 -0.040 0.000 0.896 187 N CB -0.735 37.763 38.487 0.018 0.000 1.064 187 N HN 0.288 nan 8.380 nan 0.000 0.518 188 D N 0.890 121.310 120.400 0.033 0.000 2.737 188 D HA -0.278 4.364 4.640 0.004 0.000 0.233 188 D C -0.396 175.940 176.300 0.060 0.000 1.155 188 D CA 0.622 54.650 54.000 0.047 0.000 0.667 188 D CB -1.766 39.034 40.800 -0.000 0.000 1.060 188 D HN 0.522 nan 8.370 nan 0.000 0.427 189 H N -0.317 118.754 119.070 0.002 0.000 3.073 189 H HA 0.304 4.862 4.556 0.003 0.000 0.340 189 H C 1.614 176.948 175.328 0.011 0.000 1.054 189 H CA 2.205 58.255 56.048 0.004 0.000 1.372 189 H CB 0.147 29.915 29.762 0.010 0.000 1.314 189 H HN 0.539 nan 8.280 nan 0.000 0.603 190 G N 2.865 111.424 108.800 -0.402 0.000 2.574 190 G HA2 -0.377 3.586 3.960 0.004 0.000 0.286 190 G HA3 -0.377 3.586 3.960 0.004 0.000 0.286 190 G C 1.107 175.971 174.900 -0.060 0.000 1.212 190 G CA 1.359 46.367 45.100 -0.153 0.000 0.979 190 G HN 0.982 nan 8.290 nan 0.000 0.557 191 S N 0.671 116.372 115.700 0.001 0.000 2.603 191 S HA 0.443 4.916 4.470 0.004 0.000 0.229 191 S C 1.412 176.017 174.600 0.008 0.000 0.972 191 S CA 1.152 59.353 58.200 0.002 0.000 0.935 191 S CB -0.221 62.989 63.200 0.018 0.000 0.769 191 S HN 2.706 nan 8.310 nan 0.000 0.536 192 G N 0.064 108.877 108.800 0.022 0.000 2.535 192 G HA2 0.199 4.162 3.960 0.004 0.000 0.662 192 G HA3 0.199 4.162 3.960 0.004 0.000 0.662 192 G C -1.576 173.357 174.900 0.056 0.000 1.417 192 G CA -1.092 44.022 45.100 0.024 0.000 0.866 192 G HN 0.220 nan 8.290 nan 0.000 0.647 193 E N 0.805 121.043 120.200 0.062 0.000 2.316 193 E HA 0.397 4.749 4.350 0.004 0.000 0.254 193 E C -0.813 175.841 176.600 0.091 0.000 0.902 193 E CA -0.734 55.722 56.400 0.093 0.000 0.801 193 E CB 1.681 31.456 29.700 0.125 0.000 1.270 193 E HN 0.354 nan 8.360 nan 0.000 0.414 194 D N 1.035 121.466 120.400 0.053 0.000 2.433 194 D HA 0.115 4.757 4.640 0.004 0.000 0.211 194 D C -0.033 176.284 176.300 0.029 0.000 1.114 194 D CA 0.130 54.137 54.000 0.012 0.000 0.837 194 D CB 0.399 41.159 40.800 -0.067 0.000 0.984 194 D HN 0.240 nan 8.370 nan 0.000 0.505 195 c N -0.055 118.560 118.600 0.025 0.000 2.423 195 c HA 0.738 5.310 4.570 0.004 0.000 0.378 195 c C 0.041 174.182 174.090 0.086 0.000 1.244 195 c CA -0.601 55.666 56.329 -0.104 0.000 1.978 195 c CB 1.969 44.318 42.510 -0.269 0.000 2.252 195 c HN -0.076 nan 8.230 nan 0.000 0.526 196 V N 1.278 121.192 119.914 -0.001 0.000 2.686 196 V HA 0.632 4.754 4.120 0.004 0.000 0.306 196 V C -0.192 175.815 176.094 -0.145 0.000 1.065 196 V CA -0.316 61.945 62.300 -0.066 0.000 0.894 196 V CB 2.002 33.660 31.823 -0.275 0.000 1.004 196 V HN 1.034 nan 8.190 nan 0.000 0.424 197 T N 1.911 116.315 114.554 -0.249 0.000 2.863 197 T HA 0.733 5.085 4.350 0.004 0.000 0.285 197 T C -0.541 173.967 174.700 -0.320 0.000 1.009 197 T CA -0.494 61.388 62.100 -0.364 0.000 0.989 197 T CB 1.965 70.484 68.868 -0.581 0.000 1.004 197 T HN 0.629 nan 8.240 nan 0.000 0.455 198 I N 4.526 124.910 120.570 -0.308 0.000 2.325 198 I HA 0.503 4.675 4.170 0.004 0.000 0.291 198 I C 0.307 176.373 176.117 -0.085 0.000 1.019 198 I CA -0.570 60.620 61.300 -0.182 0.000 1.302 198 I CB 0.361 38.254 38.000 -0.179 0.000 1.401 198 I HN 0.770 nan 8.210 nan 0.000 0.485 199 V N 3.290 123.198 119.914 -0.009 0.000 6.168 199 V HA 0.508 4.630 4.120 0.004 0.000 0.275 199 V C -0.233 175.872 176.094 0.017 0.000 1.598 199 V CA -0.514 61.782 62.300 -0.007 0.000 0.646 199 V CB -0.118 31.703 31.823 -0.004 0.000 1.463 199 V HN 0.680 nan 8.190 nan 0.000 0.394 200 D N 1.091 121.502 120.400 0.018 0.000 2.455 200 D HA 0.273 4.916 4.640 0.004 0.000 0.241 200 D C 0.151 176.465 176.300 0.023 0.000 1.138 200 D CA 1.128 55.139 54.000 0.018 0.000 0.877 200 D CB -0.221 40.588 40.800 0.014 0.000 1.187 200 D HN 0.744 nan 8.370 nan 0.000 0.451 201 N N 1.446 120.156 118.700 0.018 0.000 2.778 201 N HA -0.205 4.537 4.740 0.004 0.000 0.249 201 N C 1.017 176.543 175.510 0.026 0.000 1.069 201 N CA 1.281 54.341 53.050 0.017 0.000 0.831 201 N CB -1.199 37.295 38.487 0.011 0.000 1.142 201 N HN 0.813 nan 8.380 nan 0.000 0.573 202 G N -1.834 106.991 108.800 0.041 0.000 2.159 202 G HA2 -0.325 3.637 3.960 0.004 0.000 0.256 202 G HA3 -0.325 3.637 3.960 0.004 0.000 0.256 202 G C 0.118 175.096 174.900 0.130 0.000 0.977 202 G CA 0.532 45.677 45.100 0.076 0.000 0.652 202 G HN 0.436 nan 8.290 nan 0.000 0.531 203 L N -1.043 120.237 121.223 0.094 0.000 2.468 203 L HA 0.634 4.976 4.340 0.004 0.000 0.254 203 L C 0.679 177.715 176.870 0.278 0.000 1.171 203 L CA -0.905 53.984 54.840 0.080 0.000 0.809 203 L CB 0.347 42.427 42.059 0.035 0.000 1.155 203 L HN 0.101 nan 8.230 nan 0.000 0.473 204 W N 0.505 121.721 121.300 -0.140 0.000 2.627 204 W HA 0.434 5.097 4.660 0.006 0.000 0.339 204 W C -0.276 176.281 176.519 0.064 0.000 1.058 204 W CA -0.993 56.238 57.345 -0.191 0.000 1.223 204 W CB 0.759 29.830 29.460 -0.647 0.000 1.389 204 W HN 0.289 nan 8.180 nan 0.000 0.541 205 N N 1.805 120.675 118.700 0.284 0.000 2.397 205 N HA 0.171 4.913 4.740 0.004 0.000 0.291 205 N C -1.340 174.327 175.510 0.261 0.000 1.065 205 N CA -0.468 52.750 53.050 0.279 0.000 0.884 205 N CB 1.198 39.744 38.487 0.099 0.000 1.551 205 N HN 0.340 nan 8.380 nan 0.000 0.487 206 D N 2.494 123.093 120.400 0.333 0.000 2.341 206 D HA 0.391 5.033 4.640 0.004 0.000 0.245 206 D C -0.185 176.195 176.300 0.132 0.000 1.106 206 D CA -0.030 54.123 54.000 0.255 0.000 0.905 206 D CB 1.220 42.173 40.800 0.254 0.000 1.202 206 D HN 0.464 nan 8.370 nan 0.000 0.426 207 I N -0.391 120.251 120.570 0.119 0.000 3.181 207 I HA 0.242 4.415 4.170 0.004 0.000 0.311 207 I C -0.727 175.481 176.117 0.151 0.000 1.287 207 I CA -0.699 60.660 61.300 0.098 0.000 0.958 207 I CB 2.220 40.216 38.000 -0.006 0.000 1.294 207 I HN 0.436 nan 8.210 nan 0.000 0.467 208 S N 1.828 117.627 115.700 0.164 0.000 2.549 208 S HA 0.053 4.525 4.470 0.004 0.000 0.286 208 S C 1.115 175.858 174.600 0.239 0.000 1.314 208 S CA -0.142 58.157 58.200 0.165 0.000 1.062 208 S CB 0.248 63.540 63.200 0.153 0.000 0.865 208 S HN 0.725 nan 8.310 nan 0.000 0.498 209 c N 3.968 122.647 118.600 0.131 0.000 2.432 209 c HA 0.027 4.599 4.570 0.004 0.000 0.282 209 c C 2.405 176.595 174.090 0.167 0.000 1.388 209 c CA 0.133 56.499 56.329 0.061 0.000 1.777 209 c CB -1.334 41.153 42.510 -0.039 0.000 1.882 209 c HN 0.847 nan 8.230 nan 0.000 0.520 210 Q N 0.937 120.843 119.800 0.177 0.000 2.432 210 Q HA 0.293 4.636 4.340 0.004 0.000 0.205 210 Q C 1.055 177.191 176.000 0.227 0.000 0.945 210 Q CA 0.399 56.302 55.803 0.166 0.000 0.924 210 Q CB -0.325 28.479 28.738 0.110 0.000 1.016 210 Q HN 0.675 nan 8.270 nan 0.000 0.503 211 A N 0.071 123.087 122.820 0.327 0.000 2.366 211 A HA 0.419 4.741 4.320 0.004 0.000 0.249 211 A C -0.045 177.761 177.584 0.370 0.000 1.084 211 A CA -0.297 51.922 52.037 0.303 0.000 0.794 211 A CB 0.513 19.728 19.000 0.359 0.000 1.034 211 A HN 0.134 nan 8.150 nan 0.000 0.491 212 S N 1.536 117.268 115.700 0.053 0.000 2.438 212 S HA 0.551 5.023 4.470 0.004 0.000 0.293 212 S C -0.441 173.898 174.600 -0.435 0.000 1.141 212 S CA -0.409 57.790 58.200 -0.002 0.000 1.080 212 S CB 0.105 63.286 63.200 -0.032 0.000 0.978 212 S HN 0.699 nan 8.310 nan 0.000 0.479 213 H N 0.429 119.465 119.070 -0.057 0.000 2.977 213 H HA 0.317 4.875 4.556 0.004 0.000 0.350 213 H C -0.289 175.000 175.328 -0.064 0.000 1.238 213 H CA -0.716 55.178 56.048 -0.258 0.000 1.124 213 H CB 1.296 30.565 29.762 -0.821 0.000 1.866 213 H HN 0.392 nan 8.280 nan 0.000 0.550 214 T N 1.381 115.962 114.554 0.046 0.000 2.934 214 T HA 0.211 4.563 4.350 0.004 0.000 0.306 214 T C 0.486 175.245 174.700 0.097 0.000 1.042 214 T CA -0.171 61.965 62.100 0.059 0.000 1.145 214 T CB 0.138 69.027 68.868 0.035 0.000 0.982 214 T HN 0.548 nan 8.240 nan 0.000 0.544 215 A N 3.730 126.598 122.820 0.081 0.000 2.302 215 A HA 0.554 4.877 4.320 0.004 0.000 0.295 215 A C -0.192 177.399 177.584 0.012 0.000 1.235 215 A CA -0.568 51.512 52.037 0.072 0.000 0.876 215 A CB 0.174 19.203 19.000 0.048 0.000 1.133 215 A HN 0.688 nan 8.150 nan 0.000 0.533 216 V N 3.068 122.992 119.914 0.016 0.000 2.483 216 V HA 0.306 4.429 4.120 0.004 0.000 0.297 216 V C -0.153 175.933 176.094 -0.013 0.000 1.027 216 V CA -0.622 61.670 62.300 -0.013 0.000 0.855 216 V CB 1.101 32.908 31.823 -0.027 0.000 0.995 216 V HN 1.017 nan 8.190 nan 0.000 0.424 217 c N 3.946 122.519 118.600 -0.045 0.000 2.399 217 c HA 0.795 5.367 4.570 0.004 0.000 0.348 217 c C 0.186 174.143 174.090 -0.222 0.000 1.183 217 c CA -0.682 55.545 56.329 -0.170 0.000 2.023 217 c CB 1.183 43.553 42.510 -0.232 0.000 2.361 217 c HN 1.020 nan 8.230 nan 0.000 0.521 218 E N 0.512 120.450 120.200 -0.437 0.000 2.288 218 E HA 0.763 5.115 4.350 0.004 0.000 0.268 218 E C -1.850 174.258 176.600 -0.820 0.000 0.885 218 E CA -0.401 55.732 56.400 -0.446 0.000 0.767 218 E CB 1.329 30.916 29.700 -0.188 0.000 1.220 218 E HN 0.507 nan 8.360 nan 0.000 0.427 219 F N 1.166 121.003 119.950 -0.187 0.000 2.576 219 F HA 0.452 4.981 4.527 0.003 0.000 0.313 219 F C -2.168 173.590 175.800 -0.069 0.000 1.078 219 F CA -2.420 55.548 58.000 -0.052 0.000 0.921 219 F CB 1.956 41.011 39.000 0.090 0.000 1.232 219 F HN 0.337 nan 8.300 nan 0.000 0.459 220 P HA 0.111 nan 4.420 nan 0.000 0.268 220 P C -0.523 176.803 177.300 0.045 0.000 1.208 220 P CA -0.067 63.056 63.100 0.038 0.000 0.777 220 P CB 0.724 32.449 31.700 0.042 0.000 0.875 221 A N 0.000 122.821 122.820 0.002 0.000 2.254 221 A HA 0.000 4.322 4.320 0.004 0.000 0.244 221 A CA 0.000 52.038 52.037 0.002 0.000 0.836 221 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486