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_1 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 1.682 122.251 120.570 -0.002 0.000 2.226 74 I HA -0.145 4.026 4.170 0.001 0.000 0.245 74 I C 1.899 178.015 176.117 -0.002 0.000 1.100 74 I CA 2.388 63.687 61.300 -0.002 0.000 1.374 74 I CB -0.050 37.949 38.000 -0.002 0.000 1.057 74 I HN 0.861 nan 8.210 nan 0.000 0.413 75 E N -0.598 119.601 120.200 -0.002 0.000 2.150 75 E HA -0.157 4.194 4.350 0.001 0.000 0.193 75 E C 2.244 178.843 176.600 -0.002 0.000 0.985 75 E CA 1.378 57.777 56.400 -0.002 0.000 0.814 75 E CB -0.110 29.589 29.700 -0.002 0.000 0.752 75 E HN 0.382 nan 8.360 nan 0.000 0.466 76 V N 1.623 121.535 119.914 -0.002 0.000 2.358 76 V HA -0.256 3.865 4.120 0.001 0.000 0.246 76 V C 2.024 178.117 176.094 -0.003 0.000 1.047 76 V CA 1.709 64.007 62.300 -0.002 0.000 1.035 76 V CB -0.368 31.453 31.823 -0.002 0.000 0.658 76 V HN 0.199 nan 8.190 nan 0.000 0.452 77 K N -0.110 120.289 120.400 -0.002 0.000 2.057 77 K HA -0.088 4.232 4.320 0.001 0.000 0.206 77 K C 2.160 178.758 176.600 -0.003 0.000 1.050 77 K CA 1.248 57.534 56.287 -0.003 0.000 0.935 77 K CB -0.322 32.176 32.500 -0.002 0.000 0.715 77 K HN 0.339 nan 8.250 nan 0.000 0.439 78 L N 0.697 121.919 121.223 -0.002 0.000 2.046 78 L HA -0.197 4.143 4.340 0.001 0.000 0.208 78 L C 2.608 179.477 176.870 -0.003 0.000 1.077 78 L CA 1.150 55.988 54.840 -0.002 0.000 0.747 78 L CB -0.531 41.527 42.059 -0.002 0.000 0.896 78 L HN 0.221 nan 8.230 nan 0.000 0.432 79 A N 0.052 122.870 122.820 -0.003 0.000 1.933 79 A HA -0.260 4.060 4.320 0.001 0.000 0.218 79 A C 2.000 179.582 177.584 -0.003 0.000 1.175 79 A CA 2.106 54.141 52.037 -0.003 0.000 0.628 79 A CB -0.718 18.280 19.000 -0.003 0.000 0.814 79 A HN 0.512 nan 8.150 nan 0.000 0.444 80 N N -0.506 118.192 118.700 -0.003 0.000 2.142 80 N HA -0.161 4.579 4.740 0.001 0.000 0.186 80 N C 1.770 177.278 175.510 -0.004 0.000 1.023 80 N CA 1.974 55.022 53.050 -0.004 0.000 0.852 80 N CB -0.367 38.118 38.487 -0.004 0.000 0.998 80 N HN 0.495 nan 8.380 nan 0.000 0.424 81 M N 0.240 119.838 119.600 -0.004 0.000 2.149 81 M HA -0.162 4.319 4.480 0.001 0.000 0.261 81 M C 1.504 177.802 176.300 -0.004 0.000 1.064 81 M CA 1.625 56.923 55.300 -0.004 0.000 1.102 81 M CB -0.087 32.511 32.600 -0.003 0.000 1.369 81 M HN 0.223 nan 8.290 nan 0.000 0.408 82 E N 0.186 120.384 120.200 -0.004 0.000 2.051 82 E HA -0.185 4.166 4.350 0.001 0.000 0.192 82 E C 2.022 178.619 176.600 -0.004 0.000 0.991 82 E CA 1.360 57.757 56.400 -0.004 0.000 0.799 82 E CB -0.296 29.402 29.700 -0.003 0.000 0.748 82 E HN 0.671 nan 8.360 nan 0.000 0.449 83 A N 1.591 124.409 122.820 -0.005 0.000 1.933 83 A HA -0.215 4.106 4.320 0.001 0.000 0.218 83 A C 2.013 179.594 177.584 -0.006 0.000 1.175 83 A CA 1.248 53.282 52.037 -0.005 0.000 0.628 83 A CB -0.287 18.710 19.000 -0.005 0.000 0.814 83 A HN 0.091 nan 8.150 nan 0.000 0.444 84 E N -0.135 120.061 120.200 -0.006 0.000 2.072 84 E HA -0.139 4.212 4.350 0.001 0.000 0.191 84 E C 2.010 178.606 176.600 -0.006 0.000 0.985 84 E CA 1.108 57.504 56.400 -0.006 0.000 0.801 84 E CB -0.341 29.356 29.700 -0.006 0.000 0.750 84 E HN 0.730 nan 8.360 nan 0.000 0.452 85 I N 1.434 122.001 120.570 -0.006 0.000 2.202 85 I HA -0.287 3.884 4.170 0.001 0.000 0.242 85 I C 1.964 178.077 176.117 -0.006 0.000 1.091 85 I CA 1.128 62.424 61.300 -0.006 0.000 1.368 85 I CB -0.337 37.660 38.000 -0.005 0.000 1.058 85 I HN 0.102 nan 8.210 nan 0.000 0.410 86 N N -0.206 118.490 118.700 -0.006 0.000 2.166 86 N HA -0.156 4.584 4.740 0.001 0.000 0.186 86 N C 1.666 177.171 175.510 -0.008 0.000 1.019 86 N CA 1.665 54.711 53.050 -0.007 0.000 0.856 86 N CB -0.089 38.394 38.487 -0.006 0.000 0.993 86 N HN 0.273 nan 8.380 nan 0.000 0.426 87 T N 1.312 115.861 114.554 -0.008 0.000 2.746 87 T HA -0.064 4.287 4.350 0.001 0.000 0.267 87 T C 1.920 176.614 174.700 -0.011 0.000 1.039 87 T CA 0.726 62.821 62.100 -0.010 0.000 1.142 87 T CB -0.168 68.695 68.868 -0.009 0.000 0.866 87 T HN 0.164 nan 8.240 nan 0.000 0.444 88 L N 0.320 121.537 121.223 -0.010 0.000 2.056 88 L HA -0.063 4.277 4.340 0.001 0.000 0.207 88 L C 2.655 179.519 176.870 -0.011 0.000 1.078 88 L CA 1.308 56.142 54.840 -0.011 0.000 0.749 88 L CB -0.342 41.711 42.059 -0.010 0.000 0.901 88 L HN 0.228 nan 8.230 nan 0.000 0.433 89 K N -0.559 119.835 120.400 -0.010 0.000 2.103 89 K HA -0.144 4.177 4.320 0.001 0.000 0.207 89 K C 2.177 178.770 176.600 -0.011 0.000 1.048 89 K CA 1.671 57.952 56.287 -0.009 0.000 0.930 89 K CB -0.109 32.386 32.500 -0.007 0.000 0.716 89 K HN 0.210 nan 8.250 nan 0.000 0.444 90 S N 0.936 116.629 115.700 -0.012 0.000 2.395 90 S HA -0.040 4.431 4.470 0.001 0.000 0.225 90 S C 1.666 176.255 174.600 -0.017 0.000 1.027 90 S CA 0.941 59.132 58.200 -0.015 0.000 0.965 90 S CB 0.041 63.232 63.200 -0.015 0.000 0.812 90 S HN 0.263 nan 8.310 nan 0.000 0.482 91 K N 0.746 121.136 120.400 -0.017 0.000 2.097 91 K HA 0.028 4.348 4.320 0.001 0.000 0.205 91 K C 2.038 178.627 176.600 -0.019 0.000 1.050 91 K CA 0.739 57.015 56.287 -0.018 0.000 0.938 91 K CB -0.280 32.210 32.500 -0.016 0.000 0.718 91 K HN 0.167 nan 8.250 nan 0.000 0.442 92 L N 1.961 123.174 121.223 -0.017 0.000 2.056 92 L HA -0.150 4.191 4.340 0.001 0.000 0.207 92 L C 2.204 179.063 176.870 -0.019 0.000 1.078 92 L CA 1.794 56.623 54.840 -0.019 0.000 0.749 92 L CB -0.445 41.603 42.059 -0.018 0.000 0.901 92 L HN 0.174 nan 8.230 nan 0.000 0.433 93 E N -0.585 119.605 120.200 -0.017 0.000 2.085 93 E HA -0.250 4.101 4.350 0.001 0.000 0.194 93 E C 2.262 178.849 176.600 -0.021 0.000 0.994 93 E CA 1.554 57.944 56.400 -0.016 0.000 0.801 93 E CB -0.203 29.488 29.700 -0.014 0.000 0.743 93 E HN 0.596 nan 8.360 nan 0.000 0.453 94 L N 0.240 121.448 121.223 -0.025 0.000 2.056 94 L HA -0.160 4.181 4.340 0.001 0.000 0.207 94 L C 2.618 179.472 176.870 -0.026 0.000 1.078 94 L CA 1.500 56.320 54.840 -0.032 0.000 0.749 94 L CB -0.427 41.612 42.059 -0.034 0.000 0.901 94 L HN 0.233 nan 8.230 nan 0.000 0.433 95 T N -0.478 114.065 114.554 -0.018 0.000 2.720 95 T HA -0.197 4.154 4.350 0.001 0.000 0.268 95 T C 1.564 176.267 174.700 0.006 0.000 1.037 95 T CA 1.878 63.973 62.100 -0.008 0.000 1.144 95 T CB -0.407 68.450 68.868 -0.017 0.000 0.864 95 T HN 0.441 nan 8.240 nan 0.000 0.444 96 N N 0.425 119.121 118.700 -0.008 0.000 2.120 96 N HA -0.065 4.676 4.740 0.001 0.000 0.188 96 N C 2.008 177.518 175.510 -0.000 0.000 1.024 96 N CA 0.891 53.942 53.050 0.000 0.000 0.852 96 N CB -0.024 38.457 38.487 -0.010 0.000 1.003 96 N HN 0.358 nan 8.380 nan 0.000 0.424 97 K N 0.620 121.006 120.400 -0.022 0.000 2.002 97 K HA -0.138 4.183 4.320 0.001 0.000 0.209 97 K C 2.001 178.581 176.600 -0.032 0.000 1.048 97 K CA 0.902 57.161 56.287 -0.046 0.000 0.930 97 K CB -0.285 32.179 32.500 -0.059 0.000 0.714 97 K HN 0.077 nan 8.250 nan 0.000 0.438 98 L N 1.154 122.368 121.223 -0.014 0.000 2.046 98 L HA -0.217 4.124 4.340 0.001 0.000 0.208 98 L C 2.389 179.302 176.870 0.072 0.000 1.077 98 L CA 1.885 56.739 54.840 0.023 0.000 0.747 98 L CB -0.750 41.314 42.059 0.008 0.000 0.896 98 L HN 0.334 nan 8.230 nan 0.000 0.432 99 H N -0.473 118.574 119.070 -0.039 0.000 2.353 99 H HA -0.118 4.439 4.556 0.001 0.000 0.300 99 H C 1.895 177.134 175.328 -0.150 0.000 1.090 99 H CA 1.549 57.560 56.048 -0.060 0.000 1.327 99 H CB 0.226 29.951 29.762 -0.061 0.000 1.383 99 H HN 0.466 nan 8.280 nan 0.000 0.508 100 A N 0.865 123.503 122.820 -0.303 0.000 1.902 100 A HA -0.180 4.140 4.320 0.001 0.000 0.217 100 A C 2.387 179.654 177.584 -0.529 0.000 1.181 100 A CA 1.343 52.919 52.037 -0.768 0.000 0.623 100 A CB -1.266 17.232 19.000 -0.835 0.000 0.818 100 A HN 0.515 nan 8.150 nan 0.000 0.443 101 F N 2.109 121.835 119.950 -0.374 0.000 2.095 101 F HA -0.231 4.296 4.527 0.000 0.000 0.298 101 F C 2.764 178.433 175.800 -0.218 0.000 1.104 101 F CA 2.231 60.083 58.000 -0.247 0.000 1.232 101 F CB -0.424 38.480 39.000 -0.160 0.000 0.987 101 F HN 0.314 nan 8.300 nan 0.000 0.475 102 S N -0.488 115.129 115.700 -0.138 0.000 2.442 102 S HA -0.151 4.320 4.470 0.001 0.000 0.236 102 S C 1.577 176.010 174.600 -0.279 0.000 1.007 102 S CA 1.004 59.084 58.200 -0.198 0.000 0.965 102 S CB -0.469 62.686 63.200 -0.075 0.000 0.773 102 S HN 0.314 nan 8.310 nan 0.000 0.504 103 M N 1.212 120.594 119.600 -0.363 0.000 2.530 103 M HA 0.338 4.818 4.480 0.001 0.000 0.231 103 M C 1.489 177.689 176.300 -0.166 0.000 1.180 103 M CA -0.136 55.008 55.300 -0.261 0.000 0.985 103 M CB -0.905 31.524 32.600 -0.285 0.000 1.623 103 M HN 0.614 nan 8.290 nan 0.000 0.475 104 G N 1.091 109.737 108.800 -0.257 0.000 2.143 104 G HA2 -0.277 3.684 3.960 0.001 0.000 0.248 104 G HA3 -0.277 3.684 3.960 0.001 0.000 0.248 104 G C 0.323 175.129 174.900 -0.156 0.000 0.991 104 G CA 0.310 45.291 45.100 -0.198 0.000 0.689 104 G HN 0.484 nan 8.290 nan 0.000 0.522 105 K N 0.602 120.853 120.400 -0.248 0.000 2.412 105 K HA 0.318 4.639 4.320 0.001 0.000 0.281 105 K C 0.313 176.849 176.600 -0.106 0.000 1.027 105 K CA -0.163 56.014 56.287 -0.183 0.000 0.989 105 K CB 0.291 32.536 32.500 -0.424 0.000 0.935 105 K HN -0.005 nan 8.250 nan 0.000 0.475 106 K N 1.992 122.370 120.400 -0.037 0.000 2.098 106 K HA 0.169 4.490 4.320 0.001 0.000 0.258 106 K C -0.371 176.235 176.600 0.010 0.000 0.973 106 K CA -0.517 55.765 56.287 -0.009 0.000 0.898 106 K CB 1.618 34.123 32.500 0.009 0.000 1.057 106 K HN 0.565 nan 8.250 nan 0.000 0.447 107 S N 0.522 116.239 115.700 0.027 0.000 2.544 107 S HA 0.171 4.642 4.470 0.001 0.000 0.290 107 S C 1.160 175.772 174.600 0.019 0.000 1.276 107 S CA 0.821 59.037 58.200 0.027 0.000 1.075 107 S CB -0.131 63.088 63.200 0.031 0.000 0.849 107 S HN 0.812 nan 8.310 nan 0.000 0.494 108 G N 2.772 111.582 108.800 0.017 0.000 2.168 108 G HA2 -0.259 3.702 3.960 0.001 0.000 0.257 108 G HA3 -0.259 3.702 3.960 0.001 0.000 0.257 108 G C -0.127 174.783 174.900 0.018 0.000 0.997 108 G CA 0.370 45.480 45.100 0.017 0.000 0.708 108 G HN 0.601 nan 8.290 nan 0.000 0.520 109 K N -0.273 120.138 120.400 0.019 0.000 2.395 109 K HA 0.465 4.786 4.320 0.001 0.000 0.247 109 K C 0.220 176.820 176.600 -0.000 0.000 0.973 109 K CA -1.020 55.274 56.287 0.013 0.000 0.828 109 K CB 1.890 34.402 32.500 0.020 0.000 1.272 109 K HN 0.135 nan 8.250 nan 0.000 0.439 110 K N 1.287 121.650 120.400 -0.062 0.000 2.219 110 K HA 0.186 4.507 4.320 0.001 0.000 0.258 110 K C -0.219 176.166 176.600 -0.359 0.000 1.008 110 K CA -0.105 56.078 56.287 -0.172 0.000 0.928 110 K CB 0.201 32.541 32.500 -0.267 0.000 0.983 110 K HN 0.425 nan 8.250 nan 0.000 0.484 111 F N -0.107 119.530 119.950 -0.521 0.000 2.532 111 F HA 0.575 5.103 4.527 0.001 0.000 0.321 111 F C -1.300 174.182 175.800 -0.529 0.000 1.089 111 F CA -1.462 56.218 58.000 -0.533 0.000 0.926 111 F CB 0.730 39.625 39.000 -0.174 0.000 1.168 111 F HN 0.178 nan 8.300 nan 0.000 0.459 112 F N 2.935 122.962 119.950 0.128 0.000 2.443 112 F HA 0.770 5.298 4.527 0.001 0.000 0.335 112 F C -0.466 175.387 175.800 0.090 0.000 1.104 112 F CA -1.347 56.663 58.000 0.017 0.000 1.013 112 F CB 1.857 40.867 39.000 0.016 0.000 1.136 112 F HN 0.436 nan 8.300 nan 0.000 0.470 113 V N 1.058 121.103 119.914 0.220 0.000 2.925 113 V HA 0.784 4.905 4.120 0.001 0.000 0.311 113 V C -0.505 175.642 176.094 0.089 0.000 1.104 113 V CA -0.683 61.725 62.300 0.181 0.000 0.954 113 V CB 2.221 34.194 31.823 0.250 0.000 1.022 113 V HN 0.849 nan 8.190 nan 0.000 0.427 114 T N 1.101 115.645 114.554 -0.018 0.000 2.923 114 T HA 0.368 4.719 4.350 0.001 0.000 0.311 114 T C 0.077 174.646 174.700 -0.218 0.000 1.183 114 T CA -0.337 61.686 62.100 -0.128 0.000 1.020 114 T CB 1.594 70.320 68.868 -0.237 0.000 1.165 114 T HN 0.867 nan 8.240 nan 0.000 0.482 115 N N 2.099 120.722 118.700 -0.128 0.000 2.236 115 N HA 0.078 4.818 4.740 0.001 0.000 0.196 115 N C 0.362 175.878 175.510 0.010 0.000 1.114 115 N CA 0.108 53.128 53.050 -0.050 0.000 0.859 115 N CB -0.364 38.139 38.487 0.026 0.000 0.982 115 N HN 0.816 nan 8.380 nan 0.000 0.493 116 H N -1.143 117.957 119.070 0.050 0.000 3.022 116 H HA -0.152 4.405 4.556 0.001 0.000 0.258 116 H C -0.689 174.660 175.328 0.035 0.000 1.212 116 H CA 1.061 57.132 56.048 0.038 0.000 1.126 116 H CB -1.730 28.051 29.762 0.032 0.000 1.267 116 H HN 0.622 nan 8.280 nan 0.000 0.345 117 E N 1.170 121.435 120.200 0.108 0.000 2.216 117 E HA 0.366 4.717 4.350 0.001 0.000 0.279 117 E C 0.022 176.670 176.600 0.080 0.000 0.997 117 E CA -0.648 55.804 56.400 0.086 0.000 0.817 117 E CB 1.003 30.743 29.700 0.066 0.000 1.096 117 E HN 0.220 nan 8.360 nan 0.000 0.393 118 R N 4.560 125.105 120.500 0.076 0.000 2.368 118 R HA 0.495 4.836 4.340 0.001 0.000 0.302 118 R C 0.017 176.375 176.300 0.097 0.000 1.002 118 R CA -0.256 55.893 56.100 0.081 0.000 0.929 118 R CB 1.120 31.455 30.300 0.057 0.000 1.073 118 R HN 0.570 nan 8.270 nan 0.000 0.464 119 M N 0.021 119.709 119.600 0.146 0.000 2.773 119 M HA 0.535 5.016 4.480 0.001 0.000 0.270 119 M C -3.008 173.436 176.300 0.240 0.000 1.238 119 M CA -2.556 52.828 55.300 0.141 0.000 0.832 119 M CB 2.247 34.898 32.600 0.085 0.000 1.672 119 M HN 0.136 nan 8.290 nan 0.000 0.480 120 P HA 0.177 nan 4.420 nan 0.000 0.272 120 P C 0.001 177.294 177.300 -0.011 0.000 1.240 120 P CA -0.341 62.864 63.100 0.176 0.000 0.791 120 P CB 0.368 32.120 31.700 0.086 0.000 0.978 121 F N 1.918 121.544 119.950 -0.539 0.000 2.091 121 F HA -0.270 4.257 4.527 0.001 0.000 0.299 121 F C 2.165 177.751 175.800 -0.355 0.000 1.103 121 F CA 2.639 60.136 58.000 -0.840 0.000 1.228 121 F CB -0.963 37.374 39.000 -1.105 0.000 0.984 121 F HN 0.285 nan 8.300 nan 0.000 0.477 122 S N -0.125 115.390 115.700 -0.308 0.000 2.419 122 S HA -0.181 4.290 4.470 0.001 0.000 0.233 122 S C 1.907 176.342 174.600 -0.274 0.000 1.016 122 S CA 1.018 59.032 58.200 -0.311 0.000 0.974 122 S CB -0.540 62.592 63.200 -0.113 0.000 0.786 122 S HN 0.405 nan 8.310 nan 0.000 0.492 123 K N 1.115 121.399 120.400 -0.193 0.000 2.116 123 K HA 0.141 4.462 4.320 0.001 0.000 0.203 123 K C 2.252 178.762 176.600 -0.151 0.000 1.052 123 K CA 1.000 57.212 56.287 -0.124 0.000 0.952 123 K CB -0.789 31.681 32.500 -0.049 0.000 0.729 123 K HN 0.391 nan 8.250 nan 0.000 0.446 124 V N 1.986 121.779 119.914 -0.201 0.000 2.295 124 V HA -0.223 3.897 4.120 0.001 0.000 0.246 124 V C 2.559 178.493 176.094 -0.267 0.000 1.049 124 V CA 1.719 63.914 62.300 -0.175 0.000 1.024 124 V CB -0.474 31.270 31.823 -0.131 0.000 0.648 124 V HN 0.318 nan 8.190 nan 0.000 0.447 125 K N 0.338 120.450 120.400 -0.479 0.000 2.063 125 K HA -0.186 4.135 4.320 0.001 0.000 0.208 125 K C 2.182 178.631 176.600 -0.253 0.000 1.048 125 K CA 1.640 57.653 56.287 -0.457 0.000 0.928 125 K CB -0.357 31.720 32.500 -0.706 0.000 0.713 125 K HN 0.439 nan 8.250 nan 0.000 0.442 126 A N 0.881 123.576 122.820 -0.209 0.000 1.898 126 A HA -0.116 4.205 4.320 0.001 0.000 0.216 126 A C 1.995 179.526 177.584 -0.088 0.000 1.181 126 A CA 1.120 53.082 52.037 -0.125 0.000 0.620 126 A CB -0.564 18.375 19.000 -0.101 0.000 0.819 126 A HN 0.358 nan 8.150 nan 0.000 0.442 127 L N 0.075 121.247 121.223 -0.085 0.000 1.994 127 L HA -0.175 4.166 4.340 0.001 0.000 0.208 127 L C 2.505 179.354 176.870 -0.034 0.000 1.071 127 L CA 2.294 57.108 54.840 -0.044 0.000 0.745 127 L CB -1.100 40.939 42.059 -0.033 0.000 0.892 127 L HN 0.472 nan 8.230 nan 0.000 0.431 128 c N -0.935 117.621 118.600 -0.073 0.000 2.413 128 c HA -0.141 4.430 4.570 0.001 0.000 0.276 128 c C 2.898 176.944 174.090 -0.074 0.000 1.248 128 c CA 1.187 57.461 56.329 -0.092 0.000 1.742 128 c CB -1.277 41.128 42.510 -0.175 0.000 2.017 128 c HN 0.650 nan 8.230 nan 0.000 0.481 129 S N 0.170 115.821 115.700 -0.081 0.000 2.382 129 S HA -0.216 4.255 4.470 0.001 0.000 0.228 129 S C 1.801 176.394 174.600 -0.011 0.000 1.027 129 S CA 1.628 59.796 58.200 -0.053 0.000 0.991 129 S CB -0.432 62.730 63.200 -0.064 0.000 0.823 129 S HN 0.795 nan 8.310 nan 0.000 0.469 130 E N 1.079 121.275 120.200 -0.007 0.000 2.110 130 E HA -0.092 4.259 4.350 0.001 0.000 0.193 130 E C 1.478 178.104 176.600 0.043 0.000 0.988 130 E CA 0.850 57.256 56.400 0.011 0.000 0.804 130 E CB -0.135 29.567 29.700 0.003 0.000 0.745 130 E HN 0.449 nan 8.360 nan 0.000 0.458 131 L N 0.122 121.395 121.223 0.084 0.000 2.599 131 L HA 0.182 4.523 4.340 0.001 0.000 0.230 131 L C 0.449 177.473 176.870 0.257 0.000 1.141 131 L CA 0.150 55.090 54.840 0.167 0.000 0.877 131 L CB -0.135 42.092 42.059 0.281 0.000 1.009 131 L HN 0.139 nan 8.230 nan 0.000 0.447 132 R N -0.190 120.403 120.500 0.155 0.000 3.407 132 R HA -0.132 4.208 4.340 0.001 0.000 0.277 132 R C 0.301 176.695 176.300 0.156 0.000 1.119 132 R CA 0.312 56.495 56.100 0.138 0.000 0.750 132 R CB -2.176 28.203 30.300 0.132 0.000 1.258 132 R HN 0.524 nan 8.270 nan 0.000 0.432 133 G N -0.758 108.014 108.800 -0.047 0.000 3.243 133 G HA2 0.792 4.753 3.960 0.001 0.000 0.248 133 G HA3 0.792 4.753 3.960 0.001 0.000 0.248 133 G C -0.401 174.301 174.900 -0.331 0.000 1.267 133 G CA 0.289 45.087 45.100 -0.502 0.000 0.906 133 G HN 0.231 nan 8.290 nan 0.000 0.592 134 T N -3.446 110.873 114.554 -0.391 0.000 2.821 134 T HA 0.542 4.893 4.350 0.001 0.000 0.306 134 T C -0.564 174.017 174.700 -0.199 0.000 1.313 134 T CA -0.554 61.417 62.100 -0.215 0.000 1.012 134 T CB 1.180 69.973 68.868 -0.125 0.000 1.298 134 T HN 0.746 nan 8.240 nan 0.000 0.502 135 V N 1.926 121.769 119.914 -0.118 0.000 2.694 135 V HA 0.442 4.563 4.120 0.001 0.000 0.306 135 V C 1.536 177.620 176.094 -0.017 0.000 1.054 135 V CA 0.031 62.298 62.300 -0.055 0.000 1.161 135 V CB -0.148 31.691 31.823 0.026 0.000 0.916 135 V HN 1.297 nan 8.190 nan 0.000 0.490 136 A N 6.512 129.329 122.820 -0.005 0.000 2.565 136 A HA 0.410 4.731 4.320 0.001 0.000 0.237 136 A C -0.186 177.398 177.584 -0.000 0.000 1.053 136 A CA 0.312 52.364 52.037 0.025 0.000 0.755 136 A CB -0.313 18.665 19.000 -0.036 0.000 0.980 136 A HN 0.743 nan 8.150 nan 0.000 0.506 137 I N 3.945 124.542 120.570 0.045 0.000 2.468 137 I HA 0.287 4.457 4.170 0.001 0.000 0.285 137 I C -2.598 173.570 176.117 0.085 0.000 1.039 137 I CA -1.983 59.353 61.300 0.060 0.000 1.074 137 I CB 2.579 40.644 38.000 0.108 0.000 1.228 137 I HN 0.365 nan 8.210 nan 0.000 0.436 138 P HA 0.302 nan 4.420 nan 0.000 0.287 138 P C -0.020 177.477 177.300 0.329 0.000 1.294 138 P CA -0.544 62.682 63.100 0.210 0.000 0.776 138 P CB 0.825 32.765 31.700 0.400 0.000 0.889 139 R N 2.209 122.769 120.500 0.101 0.000 2.334 139 R HA 0.218 4.559 4.340 0.001 0.000 0.212 139 R C 0.238 176.318 176.300 -0.366 0.000 0.897 139 R CA 0.309 56.426 56.100 0.028 0.000 1.056 139 R CB -0.372 29.913 30.300 -0.025 0.000 1.046 139 R HN 0.640 nan 8.270 nan 0.000 0.513 140 N N -2.783 115.481 118.700 -0.727 0.000 3.261 140 N HA 0.188 4.929 4.740 0.001 0.000 0.248 140 N C 0.095 175.111 175.510 -0.825 0.000 1.498 140 N CA -0.089 52.270 53.050 -1.151 0.000 0.884 140 N CB 0.106 38.314 38.487 -0.465 0.000 1.428 140 N HN -0.214 nan 8.380 nan 0.000 0.517 141 A N -0.450 122.069 122.820 -0.502 0.000 1.933 141 A HA -0.189 4.131 4.320 0.001 0.000 0.218 141 A C 1.737 179.278 177.584 -0.072 0.000 1.175 141 A CA 1.929 53.885 52.037 -0.135 0.000 0.628 141 A CB -1.005 17.970 19.000 -0.042 0.000 0.814 141 A HN 0.812 nan 8.150 nan 0.000 0.444 142 E N 0.208 120.358 120.200 -0.082 0.000 2.031 142 E HA -0.245 4.106 4.350 0.001 0.000 0.193 142 E C 1.841 178.445 176.600 0.007 0.000 0.994 142 E CA 1.512 57.899 56.400 -0.021 0.000 0.800 142 E CB -0.262 29.432 29.700 -0.011 0.000 0.752 142 E HN 0.741 nan 8.360 nan 0.000 0.447 143 E N 0.285 120.484 120.200 -0.001 0.000 2.077 143 E HA -0.212 4.139 4.350 0.001 0.000 0.193 143 E C 2.068 178.618 176.600 -0.083 0.000 0.989 143 E CA 1.282 57.706 56.400 0.039 0.000 0.800 143 E CB -0.246 29.499 29.700 0.075 0.000 0.746 143 E HN 0.260 nan 8.360 nan 0.000 0.452 144 N N 1.103 119.791 118.700 -0.020 0.000 2.104 144 N HA -0.201 4.539 4.740 0.001 0.000 0.190 144 N C 1.729 177.235 175.510 -0.006 0.000 1.024 144 N CA 1.371 54.451 53.050 0.049 0.000 0.853 144 N CB 0.054 38.666 38.487 0.208 0.000 1.008 144 N HN -0.019 nan 8.380 nan 0.000 0.424 145 K N -0.281 120.119 120.400 -0.000 0.000 2.057 145 K HA -0.044 4.276 4.320 0.001 0.000 0.206 145 K C 1.876 178.470 176.600 -0.011 0.000 1.050 145 K CA 1.184 57.473 56.287 0.002 0.000 0.935 145 K CB -0.215 32.292 32.500 0.012 0.000 0.715 145 K HN 0.241 nan 8.250 nan 0.000 0.439 146 A N 1.130 123.945 122.820 -0.008 0.000 1.933 146 A HA -0.140 4.181 4.320 0.001 0.000 0.218 146 A C 2.054 179.589 177.584 -0.083 0.000 1.175 146 A CA 1.408 53.467 52.037 0.037 0.000 0.628 146 A CB -0.522 18.606 19.000 0.214 0.000 0.814 146 A HN 0.339 nan 8.150 nan 0.000 0.444 147 I N -0.715 119.649 120.570 -0.343 0.000 2.252 147 I HA -0.273 3.897 4.170 0.001 0.000 0.245 147 I C 2.796 178.818 176.117 -0.159 0.000 1.102 147 I CA 1.643 62.684 61.300 -0.432 0.000 1.385 147 I CB -0.267 37.391 38.000 -0.570 0.000 1.064 147 I HN 0.542 nan 8.210 nan 0.000 0.414 148 Q N 0.948 120.693 119.800 -0.091 0.000 2.084 148 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 148 Q C 1.993 177.992 176.000 -0.001 0.000 0.978 148 Q CA 1.491 57.276 55.803 -0.030 0.000 0.844 148 Q CB 0.070 28.805 28.738 -0.005 0.000 0.898 148 Q HN 0.445 nan 8.270 nan 0.000 0.426 149 E N -0.027 120.178 120.200 0.008 0.000 2.077 149 E HA -0.147 4.204 4.350 0.001 0.000 0.193 149 E C 2.200 178.837 176.600 0.061 0.000 0.989 149 E CA 1.220 57.641 56.400 0.035 0.000 0.800 149 E CB -0.244 29.481 29.700 0.043 0.000 0.746 149 E HN 0.265 nan 8.360 nan 0.000 0.452 150 V N 1.648 121.599 119.914 0.062 0.000 2.323 150 V HA -0.192 3.929 4.120 0.001 0.000 0.244 150 V C 2.458 178.604 176.094 0.087 0.000 1.041 150 V CA 1.746 64.099 62.300 0.089 0.000 1.025 150 V CB -0.802 31.092 31.823 0.118 0.000 0.656 150 V HN 0.254 nan 8.190 nan 0.000 0.451 151 A N -1.334 121.514 122.820 0.047 0.000 1.898 151 A HA -0.207 4.114 4.320 0.001 0.000 0.216 151 A C 1.816 179.474 177.584 0.123 0.000 1.181 151 A CA 2.032 54.103 52.037 0.057 0.000 0.620 151 A CB -0.276 18.725 19.000 0.001 0.000 0.819 151 A HN 0.568 nan 8.150 nan 0.000 0.442 152 K N -2.309 118.140 120.400 0.082 0.000 3.564 152 K HA -0.201 4.120 4.320 0.001 0.000 0.278 152 K C 0.358 176.977 176.600 0.033 0.000 1.048 152 K CA 1.694 58.019 56.287 0.063 0.000 1.109 152 K CB -2.200 30.348 32.500 0.080 0.000 1.405 152 K HN 0.781 nan 8.250 nan 0.000 0.452 153 T N -2.311 112.263 114.554 0.034 0.000 2.804 153 T HA 0.463 4.814 4.350 0.001 0.000 0.290 153 T C -0.243 174.446 174.700 -0.019 0.000 1.099 153 T CA -0.457 61.647 62.100 0.006 0.000 1.011 153 T CB 1.753 70.628 68.868 0.012 0.000 1.291 153 T HN 0.118 nan 8.240 nan 0.000 0.523 154 S N 0.181 115.852 115.700 -0.048 0.000 2.525 154 S HA 0.563 5.034 4.470 0.001 0.000 0.285 154 S C 0.087 174.606 174.600 -0.135 0.000 1.283 154 S CA -0.689 57.455 58.200 -0.095 0.000 1.072 154 S CB -0.249 62.882 63.200 -0.115 0.000 0.867 154 S HN 1.265 nan 8.310 nan 0.000 0.492 155 A N 2.627 125.357 122.820 -0.151 0.000 2.454 155 A HA 0.770 5.091 4.320 0.001 0.000 0.302 155 A C -0.682 176.804 177.584 -0.164 0.000 1.079 155 A CA -0.894 51.060 52.037 -0.138 0.000 0.731 155 A CB 0.659 19.627 19.000 -0.054 0.000 1.299 155 A HN 0.643 nan 8.150 nan 0.000 0.413 156 F N 0.617 120.566 119.950 -0.001 0.000 2.418 156 F HA 0.473 5.000 4.527 0.001 0.000 0.341 156 F C 0.536 176.315 175.800 -0.034 0.000 1.120 156 F CA 0.282 58.295 58.000 0.022 0.000 1.232 156 F CB 0.711 39.843 39.000 0.221 0.000 1.175 156 F HN 0.337 nan 8.300 nan 0.000 0.569 157 L N 1.152 122.447 121.223 0.120 0.000 2.322 157 L HA 0.505 4.845 4.340 0.001 0.000 0.269 157 L C 0.891 177.820 176.870 0.097 0.000 1.012 157 L CA -1.007 53.799 54.840 -0.056 0.000 0.815 157 L CB 1.506 43.314 42.059 -0.419 0.000 1.295 157 L HN 0.722 nan 8.230 nan 0.000 0.438 158 G N 2.422 111.281 108.800 0.098 0.000 3.401 158 G HA2 0.451 4.412 3.960 0.001 0.000 0.251 158 G HA3 0.451 4.412 3.960 0.001 0.000 0.251 158 G C -0.212 174.786 174.900 0.163 0.000 0.960 158 G CA 0.103 45.326 45.100 0.205 0.000 1.900 158 G HN 0.332 nan 8.290 nan 0.000 0.645 159 I N 0.759 121.354 120.570 0.040 0.000 2.569 159 I HA 0.530 4.701 4.170 0.001 0.000 0.290 159 I C -0.198 175.935 176.117 0.026 0.000 1.088 159 I CA -0.663 60.642 61.300 0.008 0.000 1.047 159 I CB 2.783 40.706 38.000 -0.128 0.000 1.237 159 I HN 0.207 nan 8.210 nan 0.000 0.421 160 T N -0.152 114.458 114.554 0.093 0.000 2.821 160 T HA 0.399 4.750 4.350 0.001 0.000 0.306 160 T C -1.139 173.450 174.700 -0.185 0.000 1.313 160 T CA -0.728 61.373 62.100 0.001 0.000 1.012 160 T CB 2.092 70.832 68.868 -0.213 0.000 1.298 160 T HN 0.653 nan 8.240 nan 0.000 0.502 161 D N -0.428 119.662 120.400 -0.516 0.000 2.788 161 D HA 0.094 4.734 4.640 0.001 0.000 0.289 161 D C 0.877 176.971 176.300 -0.344 0.000 1.340 161 D CA -0.391 53.224 54.000 -0.642 0.000 0.831 161 D CB 0.019 40.069 40.800 -1.250 0.000 1.103 161 D HN 0.894 nan 8.370 nan 0.000 0.476 162 E N -0.121 119.949 120.200 -0.217 0.000 2.204 162 E HA -0.106 4.244 4.350 0.001 0.000 0.194 162 E C 1.408 177.948 176.600 -0.101 0.000 0.989 162 E CA 0.526 56.846 56.400 -0.134 0.000 0.824 162 E CB -0.083 29.564 29.700 -0.087 0.000 0.756 162 E HN 0.089 nan 8.360 nan 0.000 0.477 163 V N 0.936 120.792 119.914 -0.096 0.000 2.323 163 V HA -0.068 4.052 4.120 0.001 0.000 0.244 163 V C 0.938 176.986 176.094 -0.076 0.000 1.041 163 V CA 1.583 63.843 62.300 -0.066 0.000 1.025 163 V CB -0.115 31.680 31.823 -0.047 0.000 0.656 163 V HN 0.262 nan 8.190 nan 0.000 0.451 164 T N 0.250 114.741 114.554 -0.105 0.000 3.050 164 T HA 0.302 4.653 4.350 0.001 0.000 0.310 164 T C -0.720 173.891 174.700 -0.148 0.000 0.978 164 T CA -0.441 61.599 62.100 -0.100 0.000 1.013 164 T CB 1.791 70.616 68.868 -0.072 0.000 1.000 164 T HN 0.272 nan 8.240 nan 0.000 0.447 165 E N 1.858 121.975 120.200 -0.140 0.000 2.694 165 E HA 0.300 4.651 4.350 0.001 0.000 0.250 165 E C 1.403 177.905 176.600 -0.164 0.000 0.963 165 E CA 1.888 58.187 56.400 -0.168 0.000 0.949 165 E CB -0.450 29.181 29.700 -0.115 0.000 0.911 165 E HN 0.953 nan 8.360 nan 0.000 0.500 166 G N 3.649 112.307 108.800 -0.236 0.000 2.279 166 G HA2 -0.296 3.665 3.960 0.001 0.000 0.223 166 G HA3 -0.296 3.665 3.960 0.001 0.000 0.223 166 G C 0.114 174.941 174.900 -0.121 0.000 1.015 166 G CA 0.204 45.217 45.100 -0.144 0.000 0.621 166 G HN 0.630 nan 8.290 nan 0.000 0.506 167 Q N 1.108 120.802 119.800 -0.177 0.000 2.430 167 Q HA 0.684 5.025 4.340 0.001 0.000 0.245 167 Q C -0.547 175.355 176.000 -0.163 0.000 1.021 167 Q CA -0.833 54.918 55.803 -0.086 0.000 0.867 167 Q CB -0.267 28.439 28.738 -0.052 0.000 1.210 167 Q HN 0.223 nan 8.270 nan 0.000 0.487 168 F N 3.812 123.764 119.950 0.004 0.000 2.443 168 F HA 0.337 4.865 4.527 0.001 0.000 0.353 168 F C 0.480 176.223 175.800 -0.094 0.000 1.101 168 F CA 0.252 58.248 58.000 -0.007 0.000 1.226 168 F CB 0.635 39.700 39.000 0.108 0.000 1.140 168 F HN 0.337 nan 8.300 nan 0.000 0.557 169 M N 3.104 122.707 119.600 0.004 0.000 2.572 169 M HA 0.327 4.808 4.480 0.001 0.000 0.299 169 M C -1.086 175.143 176.300 -0.118 0.000 1.205 169 M CA -1.000 54.248 55.300 -0.086 0.000 0.876 169 M CB 1.764 34.359 32.600 -0.009 0.000 1.728 169 M HN 0.345 nan 8.290 nan 0.000 0.458 170 Y N 0.175 120.544 120.300 0.115 0.000 2.336 170 Y HA 0.161 4.712 4.550 0.003 0.000 0.331 170 Y C 1.703 177.653 175.900 0.083 0.000 1.211 170 Y CA -0.281 57.877 58.100 0.095 0.000 1.346 170 Y CB 0.323 38.833 38.460 0.085 0.000 1.271 170 Y HN 0.533 nan 8.280 nan 0.000 0.538 171 V N -1.045 119.012 119.914 0.238 0.000 2.688 171 V HA -0.213 3.908 4.120 0.001 0.000 0.256 171 V C 1.216 177.388 176.094 0.130 0.000 1.084 171 V CA 2.157 64.561 62.300 0.173 0.000 1.103 171 V CB -1.426 30.506 31.823 0.181 0.000 0.688 171 V HN 0.939 nan 8.190 nan 0.000 0.480 172 T N -2.046 112.597 114.554 0.148 0.000 3.144 172 T HA 0.549 4.900 4.350 0.001 0.000 0.249 172 T C 0.950 175.716 174.700 0.110 0.000 1.089 172 T CA 0.439 62.597 62.100 0.096 0.000 0.989 172 T CB -0.361 68.542 68.868 0.057 0.000 0.992 172 T HN 1.831 nan 8.240 nan 0.000 0.540 173 G N -0.521 108.374 108.800 0.158 0.000 2.674 173 G HA2 0.461 4.422 3.960 0.001 0.000 0.686 173 G HA3 0.461 4.422 3.960 0.001 0.000 0.686 173 G C -0.029 175.007 174.900 0.226 0.000 1.195 173 G CA -0.574 44.613 45.100 0.146 0.000 0.776 173 G HN 1.782 nan 8.290 nan 0.000 0.654 174 G N 0.265 109.178 108.800 0.189 0.000 2.719 174 G HA2 0.286 4.247 3.960 0.001 0.000 0.686 174 G HA3 0.286 4.247 3.960 0.001 0.000 0.686 174 G C -0.073 174.962 174.900 0.226 0.000 1.201 174 G CA 0.121 45.361 45.100 0.234 0.000 0.768 174 G HN 1.209 nan 8.290 nan 0.000 0.629 175 R N -0.023 120.573 120.500 0.161 0.000 2.590 175 R HA 0.362 4.702 4.340 0.001 0.000 0.274 175 R C 0.819 177.149 176.300 0.051 0.000 1.061 175 R CA -0.674 55.474 56.100 0.080 0.000 1.081 175 R CB 0.686 31.043 30.300 0.095 0.000 0.984 175 R HN 0.639 nan 8.270 nan 0.000 0.448 176 L N 2.799 123.947 121.223 -0.126 0.000 2.455 176 L HA -0.006 4.335 4.340 0.001 0.000 0.272 176 L C 0.887 177.842 176.870 0.142 0.000 1.174 176 L CA 1.017 55.752 54.840 -0.176 0.000 0.869 176 L CB 0.955 42.992 42.059 -0.036 0.000 1.130 176 L HN 0.875 nan 8.230 nan 0.000 0.474 177 T N 2.147 116.882 114.554 0.302 0.000 3.556 177 T HA 0.135 4.486 4.350 0.001 0.000 0.204 177 T C 0.346 175.169 174.700 0.204 0.000 0.896 177 T CA 0.062 62.311 62.100 0.248 0.000 1.380 177 T CB -0.797 68.231 68.868 0.267 0.000 1.584 177 T HN 0.376 nan 8.240 nan 0.000 0.411 178 Y N 4.092 124.487 120.300 0.157 0.000 2.717 178 Y HA 0.399 4.951 4.550 0.003 0.000 0.330 178 Y C 0.079 175.937 175.900 -0.070 0.000 1.217 178 Y CA -0.269 57.857 58.100 0.043 0.000 1.506 178 Y CB 0.196 38.689 38.460 0.056 0.000 1.268 178 Y HN 0.690 nan 8.280 nan 0.000 0.561 179 S N 3.526 118.490 115.700 -1.226 0.000 2.661 179 S HA 0.474 4.945 4.470 0.001 0.000 0.285 179 S C -0.932 172.467 174.600 -2.002 0.000 1.138 179 S CA -1.036 56.160 58.200 -1.673 0.000 0.855 179 S CB 1.917 64.591 63.200 -0.877 0.000 1.136 179 S HN 0.690 nan 8.310 nan 0.000 0.484 180 N N -0.332 116.867 118.700 -2.501 0.000 2.622 180 N HA 0.280 5.021 4.740 0.001 0.000 0.293 180 N C -1.838 173.001 175.510 -1.118 0.000 1.788 180 N CA -0.494 51.606 53.050 -1.584 0.000 0.860 180 N CB 0.080 37.686 38.487 -1.470 0.000 1.388 180 N HN 0.723 nan 8.380 nan 0.000 0.496 181 W N 1.751 122.675 121.300 -0.626 0.000 2.223 181 W HA 0.153 4.814 4.660 0.002 0.000 0.334 181 W C 1.262 177.676 176.519 -0.176 0.000 1.334 181 W CA -0.341 56.851 57.345 -0.256 0.000 1.246 181 W CB 0.618 29.962 29.460 -0.194 0.000 1.184 181 W HN 0.001 nan 8.180 nan 0.000 0.563 182 K N 2.734 123.261 120.400 0.213 0.000 2.180 182 K HA 0.043 4.364 4.320 0.001 0.000 0.251 182 K C 0.440 177.089 176.600 0.082 0.000 1.014 182 K CA -0.615 55.733 56.287 0.101 0.000 0.913 182 K CB 0.422 32.986 32.500 0.108 0.000 1.008 182 K HN 0.335 nan 8.250 nan 0.000 0.490 183 K N 1.991 122.410 120.400 0.032 0.000 2.472 183 K HA -0.151 4.170 4.320 0.001 0.000 0.280 183 K C -0.802 175.800 176.600 0.003 0.000 1.028 183 K CA 0.912 57.205 56.287 0.010 0.000 1.045 183 K CB 0.144 32.643 32.500 -0.002 0.000 0.902 183 K HN 0.709 nan 8.250 nan 0.000 0.478 184 D N 1.452 121.842 120.400 -0.017 0.000 3.006 184 D HA -0.135 4.506 4.640 0.001 0.000 0.205 184 D C -0.714 175.546 176.300 -0.067 0.000 1.075 184 D CA 1.131 55.108 54.000 -0.039 0.000 1.000 184 D CB -0.354 40.429 40.800 -0.027 0.000 1.097 184 D HN 0.614 nan 8.370 nan 0.000 0.426 185 E N 0.416 120.572 120.200 -0.074 0.000 2.221 185 E HA 0.477 4.828 4.350 0.001 0.000 0.268 185 E C -2.242 174.028 176.600 -0.549 0.000 0.933 185 E CA -1.582 54.715 56.400 -0.172 0.000 0.809 185 E CB 1.866 31.611 29.700 0.075 0.000 1.190 185 E HN 0.037 nan 8.360 nan 0.000 0.406 186 P HA 0.189 nan 4.420 nan 0.000 0.282 186 P C -0.112 177.010 177.300 -0.295 0.000 1.249 186 P CA -0.280 62.367 63.100 -0.755 0.000 0.806 186 P CB 0.816 31.855 31.700 -1.101 0.000 0.984 187 N N 0.133 118.765 118.700 -0.114 0.000 2.118 187 N HA -0.004 4.737 4.740 0.001 0.000 0.226 187 N C -0.023 175.501 175.510 0.024 0.000 1.305 187 N CA -0.142 52.889 53.050 -0.032 0.000 0.890 187 N CB -0.813 37.681 38.487 0.010 0.000 1.118 187 N HN 0.293 nan 8.380 nan 0.000 0.511 188 D N 0.642 121.070 120.400 0.046 0.000 2.704 188 D HA -0.278 4.363 4.640 0.001 0.000 0.232 188 D C -0.563 175.765 176.300 0.046 0.000 1.183 188 D CA 0.723 54.750 54.000 0.045 0.000 0.647 188 D CB -1.658 39.140 40.800 -0.004 0.000 1.013 188 D HN 0.600 nan 8.370 nan 0.000 0.415 189 H N -0.118 118.953 119.070 0.001 0.000 2.972 189 H HA 0.416 4.972 4.556 0.001 0.000 0.343 189 H C 1.684 177.014 175.328 0.002 0.000 1.054 189 H CA 1.897 57.945 56.048 -0.000 0.000 1.412 189 H CB 0.357 30.122 29.762 0.005 0.000 1.385 189 H HN 0.497 nan 8.280 nan 0.000 0.600 190 G N 2.588 110.949 108.800 -0.732 0.000 2.611 190 G HA2 -0.418 3.543 3.960 0.001 0.000 0.301 190 G HA3 -0.418 3.543 3.960 0.001 0.000 0.301 190 G C 1.423 176.221 174.900 -0.170 0.000 1.233 190 G CA 1.350 46.199 45.100 -0.418 0.000 0.993 190 G HN 1.162 nan 8.290 nan 0.000 0.553 191 S N 0.516 116.164 115.700 -0.086 0.000 2.500 191 S HA 0.400 4.871 4.470 0.001 0.000 0.239 191 S C 1.507 176.087 174.600 -0.032 0.000 0.989 191 S CA 1.298 59.470 58.200 -0.046 0.000 0.951 191 S CB -0.280 62.908 63.200 -0.020 0.000 0.759 191 S HN 2.729 nan 8.310 nan 0.000 0.523 192 G N -0.203 108.584 108.800 -0.022 0.000 2.379 192 G HA2 0.286 4.247 3.960 0.001 0.000 0.609 192 G HA3 0.286 4.247 3.960 0.001 0.000 0.609 192 G C -1.749 173.170 174.900 0.031 0.000 1.484 192 G CA -1.069 44.028 45.100 -0.005 0.000 0.921 192 G HN 0.221 nan 8.290 nan 0.000 0.658 193 E N 0.554 120.779 120.200 0.041 0.000 2.302 193 E HA 0.390 4.741 4.350 0.001 0.000 0.263 193 E C -0.959 175.683 176.600 0.070 0.000 0.897 193 E CA -0.746 55.702 56.400 0.079 0.000 0.809 193 E CB 1.923 31.696 29.700 0.123 0.000 1.270 193 E HN 0.341 nan 8.360 nan 0.000 0.410 194 D N 0.980 121.398 120.400 0.030 0.000 2.433 194 D HA 0.130 4.771 4.640 0.001 0.000 0.211 194 D C -0.025 176.266 176.300 -0.015 0.000 1.114 194 D CA 0.180 54.157 54.000 -0.038 0.000 0.837 194 D CB 0.457 41.191 40.800 -0.110 0.000 0.984 194 D HN 0.232 nan 8.370 nan 0.000 0.505 195 c N 0.044 118.661 118.600 0.027 0.000 2.531 195 c HA 0.747 5.318 4.570 0.001 0.000 0.369 195 c C 0.004 174.189 174.090 0.158 0.000 1.258 195 c CA -0.613 55.675 56.329 -0.067 0.000 1.876 195 c CB 2.136 44.525 42.510 -0.201 0.000 2.256 195 c HN -0.089 nan 8.230 nan 0.000 0.510 196 V N 1.355 121.322 119.914 0.089 0.000 2.709 196 V HA 0.661 4.781 4.120 0.001 0.000 0.308 196 V C -0.170 175.888 176.094 -0.060 0.000 1.062 196 V CA -0.306 62.002 62.300 0.013 0.000 0.901 196 V CB 2.030 33.709 31.823 -0.240 0.000 1.003 196 V HN 1.043 nan 8.190 nan 0.000 0.425 197 T N 1.775 116.252 114.554 -0.129 0.000 2.887 197 T HA 0.722 5.073 4.350 0.001 0.000 0.288 197 T C -0.518 174.049 174.700 -0.222 0.000 1.021 197 T CA -0.503 61.465 62.100 -0.219 0.000 1.000 197 T CB 2.132 70.839 68.868 -0.269 0.000 1.034 197 T HN 0.628 nan 8.240 nan 0.000 0.467 198 I N 4.143 124.577 120.570 -0.227 0.000 2.304 198 I HA 0.448 4.619 4.170 0.001 0.000 0.291 198 I C 0.331 176.420 176.117 -0.047 0.000 1.018 198 I CA -0.910 60.325 61.300 -0.108 0.000 1.260 198 I CB 0.379 38.312 38.000 -0.112 0.000 1.390 198 I HN 0.737 nan 8.210 nan 0.000 0.475 199 V N 3.218 123.137 119.914 0.008 0.000 3.441 199 V HA 0.284 4.405 4.120 0.001 0.000 0.300 199 V C 0.916 177.013 176.094 0.005 0.000 1.062 199 V CA -0.039 62.258 62.300 -0.005 0.000 1.064 199 V CB 0.730 32.556 31.823 0.006 0.000 1.197 199 V HN 0.775 nan 8.190 nan 0.000 0.451 200 D N 1.555 121.954 120.400 -0.002 0.000 2.172 200 D HA -0.209 4.432 4.640 0.001 0.000 0.196 200 D C 1.536 177.841 176.300 0.009 0.000 0.999 200 D CA 2.333 56.334 54.000 0.002 0.000 0.856 200 D CB -0.428 40.370 40.800 -0.002 0.000 0.934 200 D HN 0.941 nan 8.370 nan 0.000 0.453 201 N N -0.656 118.051 118.700 0.013 0.000 2.449 201 N HA 0.082 4.823 4.740 0.001 0.000 0.191 201 N C 1.314 176.836 175.510 0.021 0.000 1.161 201 N CA 0.828 53.886 53.050 0.013 0.000 0.863 201 N CB 0.202 38.693 38.487 0.008 0.000 0.980 201 N HN 0.228 nan 8.380 nan 0.000 0.458 202 G N -0.605 108.218 108.800 0.038 0.000 2.176 202 G HA2 -0.270 3.691 3.960 0.001 0.000 0.253 202 G HA3 -0.270 3.691 3.960 0.001 0.000 0.253 202 G C -0.188 174.780 174.900 0.114 0.000 0.979 202 G CA 0.276 45.417 45.100 0.069 0.000 0.641 202 G HN 0.346 nan 8.290 nan 0.000 0.530 203 L N -0.321 120.950 121.223 0.081 0.000 2.439 203 L HA 0.578 4.918 4.340 0.001 0.000 0.261 203 L C 0.623 177.642 176.870 0.248 0.000 1.153 203 L CA -0.927 53.956 54.840 0.072 0.000 0.808 203 L CB 0.381 42.455 42.059 0.026 0.000 1.126 203 L HN 0.120 nan 8.230 nan 0.000 0.460 204 W N 0.997 122.214 121.300 -0.139 0.000 2.512 204 W HA 0.445 5.105 4.660 0.000 0.000 0.335 204 W C -0.371 176.189 176.519 0.069 0.000 1.088 204 W CA -1.116 56.125 57.345 -0.173 0.000 1.236 204 W CB 0.459 29.557 29.460 -0.604 0.000 1.307 204 W HN 0.379 nan 8.180 nan 0.000 0.567 205 N N 1.803 120.688 118.700 0.308 0.000 2.336 205 N HA 0.095 4.836 4.740 0.001 0.000 0.290 205 N C -1.476 174.217 175.510 0.304 0.000 1.058 205 N CA -0.767 52.464 53.050 0.302 0.000 0.865 205 N CB 2.169 40.737 38.487 0.135 0.000 1.581 205 N HN 0.290 nan 8.380 nan 0.000 0.480 206 D N 2.797 123.401 120.400 0.340 0.000 2.308 206 D HA 0.327 4.968 4.640 0.001 0.000 0.251 206 D C 0.079 176.491 176.300 0.186 0.000 1.127 206 D CA -0.140 54.034 54.000 0.290 0.000 0.876 206 D CB 1.066 42.044 40.800 0.296 0.000 1.176 206 D HN 0.502 nan 8.370 nan 0.000 0.446 207 I N -2.410 118.266 120.570 0.177 0.000 3.264 207 I HA 0.456 4.627 4.170 0.001 0.000 0.315 207 I C -0.221 175.993 176.117 0.163 0.000 1.154 207 I CA -1.319 60.066 61.300 0.143 0.000 0.962 207 I CB 1.982 40.041 38.000 0.098 0.000 1.265 207 I HN 0.288 nan 8.210 nan 0.000 0.463 208 S N 0.833 116.620 115.700 0.144 0.000 2.537 208 S HA 0.086 4.557 4.470 0.001 0.000 0.286 208 S C 0.899 175.621 174.600 0.204 0.000 1.299 208 S CA -0.476 57.804 58.200 0.134 0.000 1.067 208 S CB 0.381 63.648 63.200 0.111 0.000 0.864 208 S HN 0.701 nan 8.310 nan 0.000 0.494 209 c N 4.139 122.806 118.600 0.111 0.000 2.449 209 c HA 0.044 4.615 4.570 0.001 0.000 0.283 209 c C 2.391 176.551 174.090 0.117 0.000 1.453 209 c CA 0.102 56.456 56.329 0.042 0.000 1.779 209 c CB -1.453 41.024 42.510 -0.054 0.000 1.779 209 c HN 0.876 nan 8.230 nan 0.000 0.546 210 Q N 0.677 120.560 119.800 0.140 0.000 2.432 210 Q HA 0.104 4.444 4.340 0.001 0.000 0.205 210 Q C 0.819 176.928 176.000 0.182 0.000 0.945 210 Q CA 0.621 56.502 55.803 0.129 0.000 0.924 210 Q CB 0.035 28.824 28.738 0.084 0.000 1.016 210 Q HN 0.614 nan 8.270 nan 0.000 0.503 211 K N 0.733 121.290 120.400 0.262 0.000 2.219 211 K HA 0.164 4.485 4.320 0.001 0.000 0.258 211 K C -0.400 176.389 176.600 0.315 0.000 1.008 211 K CA -0.003 56.422 56.287 0.229 0.000 0.928 211 K CB 0.571 33.169 32.500 0.164 0.000 0.983 211 K HN -0.101 nan 8.250 nan 0.000 0.484 212 K N 2.687 123.192 120.400 0.176 0.000 2.253 212 K HA 0.220 4.541 4.320 0.001 0.000 0.277 212 K C -0.412 176.222 176.600 0.056 0.000 1.053 212 K CA -0.543 55.849 56.287 0.176 0.000 0.892 212 K CB 0.922 33.486 32.500 0.108 0.000 1.102 212 K HN 0.223 nan 8.250 nan 0.000 0.469 213 K N 1.270 121.705 120.400 0.058 0.000 2.444 213 K HA 0.322 4.642 4.320 0.001 0.000 0.252 213 K C -0.450 176.161 176.600 0.019 0.000 0.993 213 K CA -0.841 55.344 56.287 -0.170 0.000 0.847 213 K CB 1.777 33.798 32.500 -0.799 0.000 1.340 213 K HN 0.400 nan 8.250 nan 0.000 0.446 214 T N 1.532 116.079 114.554 -0.012 0.000 2.908 214 T HA 0.148 4.499 4.350 0.001 0.000 0.301 214 T C 0.129 174.877 174.700 0.080 0.000 1.019 214 T CA -0.007 62.121 62.100 0.047 0.000 1.152 214 T CB 0.219 69.113 68.868 0.044 0.000 0.966 214 T HN 0.518 nan 8.240 nan 0.000 0.540 215 A N 3.943 126.812 122.820 0.081 0.000 2.347 215 A HA 0.532 4.853 4.320 0.001 0.000 0.287 215 A C -0.164 177.437 177.584 0.029 0.000 1.199 215 A CA -0.503 51.577 52.037 0.071 0.000 0.851 215 A CB 0.112 19.142 19.000 0.049 0.000 1.118 215 A HN 0.690 nan 8.150 nan 0.000 0.525 216 V N 3.304 123.235 119.914 0.030 0.000 2.482 216 V HA 0.268 4.389 4.120 0.001 0.000 0.295 216 V C -0.234 175.859 176.094 -0.002 0.000 1.026 216 V CA -0.663 61.646 62.300 0.015 0.000 0.856 216 V CB 1.130 32.955 31.823 0.003 0.000 1.001 216 V HN 1.024 nan 8.190 nan 0.000 0.424 217 c N 3.966 122.550 118.600 -0.027 0.000 2.365 217 c HA 0.793 5.364 4.570 0.001 0.000 0.349 217 c C 0.248 174.187 174.090 -0.251 0.000 1.191 217 c CA -0.712 55.498 56.329 -0.198 0.000 2.114 217 c CB 1.008 43.328 42.510 -0.317 0.000 2.367 217 c HN 1.013 nan 8.230 nan 0.000 0.530 218 E N 0.552 120.477 120.200 -0.459 0.000 2.256 218 E HA 0.760 5.111 4.350 0.001 0.000 0.267 218 E C -1.791 174.248 176.600 -0.935 0.000 0.892 218 E CA -0.420 55.727 56.400 -0.422 0.000 0.775 218 E CB 1.279 30.992 29.700 0.021 0.000 1.207 218 E HN 0.498 nan 8.360 nan 0.000 0.420 219 F N 0.768 120.405 119.950 -0.522 0.000 2.563 219 F HA 0.434 4.961 4.527 0.000 0.000 0.316 219 F C -2.195 173.491 175.800 -0.191 0.000 1.076 219 F CA -2.569 55.199 58.000 -0.386 0.000 0.921 219 F CB 1.766 40.383 39.000 -0.637 0.000 1.209 219 F HN 0.331 nan 8.300 nan 0.000 0.462 220 P HA 0.061 nan 4.420 nan 0.000 0.267 220 P C -0.603 176.762 177.300 0.108 0.000 1.195 220 P CA 0.040 63.181 63.100 0.068 0.000 0.773 220 P CB 0.419 32.165 31.700 0.077 0.000 0.837 221 A N 0.000 122.854 122.820 0.057 0.000 2.254 221 A HA 0.000 4.321 4.320 0.001 0.000 0.244 221 A CA 0.000 52.070 52.037 0.055 0.000 0.836 221 A CB 0.000 19.015 19.000 0.026 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486