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 1kwz_1_A DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDVGSG 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 2.081 122.650 120.570 -0.002 0.000 2.118 74 I HA -0.242 3.929 4.170 0.002 0.000 0.241 74 I C 1.977 178.093 176.117 -0.002 0.000 1.070 74 I CA 2.655 63.954 61.300 -0.002 0.000 1.327 74 I CB -0.064 37.936 38.000 -0.001 0.000 1.034 74 I HN 0.862 nan 8.210 nan 0.000 0.405 75 E N -0.638 119.561 120.200 -0.002 0.000 2.153 75 E HA -0.188 4.163 4.350 0.002 0.000 0.194 75 E C 2.249 178.848 176.600 -0.002 0.000 0.988 75 E CA 1.522 57.921 56.400 -0.002 0.000 0.811 75 E CB -0.167 29.532 29.700 -0.002 0.000 0.746 75 E HN 0.417 nan 8.360 nan 0.000 0.466 76 V N 1.285 121.198 119.914 -0.002 0.000 2.427 76 V HA -0.236 3.885 4.120 0.002 0.000 0.248 76 V C 1.936 178.028 176.094 -0.002 0.000 1.051 76 V CA 1.670 63.969 62.300 -0.002 0.000 1.048 76 V CB -0.267 31.554 31.823 -0.002 0.000 0.666 76 V HN 0.189 nan 8.190 nan 0.000 0.456 77 K N -0.332 120.067 120.400 -0.002 0.000 2.155 77 K HA -0.014 4.307 4.320 0.002 0.000 0.203 77 K C 2.071 178.670 176.600 -0.002 0.000 1.052 77 K CA 1.009 57.295 56.287 -0.002 0.000 0.948 77 K CB -0.153 32.346 32.500 -0.002 0.000 0.728 77 K HN 0.345 nan 8.250 nan 0.000 0.448 78 L N 0.414 121.636 121.223 -0.002 0.000 2.072 78 L HA -0.126 4.216 4.340 0.002 0.000 0.205 78 L C 2.531 179.400 176.870 -0.002 0.000 1.079 78 L CA 0.911 55.750 54.840 -0.002 0.000 0.752 78 L CB -0.426 41.632 42.059 -0.002 0.000 0.906 78 L HN 0.193 nan 8.230 nan 0.000 0.436 79 A N 0.220 123.038 122.820 -0.002 0.000 1.898 79 A HA -0.263 4.059 4.320 0.002 0.000 0.216 79 A C 1.998 179.580 177.584 -0.003 0.000 1.181 79 A CA 2.103 54.139 52.037 -0.003 0.000 0.620 79 A CB -0.731 18.267 19.000 -0.003 0.000 0.819 79 A HN 0.492 nan 8.150 nan 0.000 0.442 80 N N -0.557 118.142 118.700 -0.003 0.000 2.166 80 N HA -0.166 4.575 4.740 0.002 0.000 0.186 80 N C 1.739 177.247 175.510 -0.003 0.000 1.019 80 N CA 1.968 55.016 53.050 -0.003 0.000 0.856 80 N CB -0.361 38.124 38.487 -0.003 0.000 0.993 80 N HN 0.524 nan 8.380 nan 0.000 0.426 81 M N 0.188 119.787 119.600 -0.003 0.000 2.159 81 M HA -0.120 4.361 4.480 0.002 0.000 0.263 81 M C 1.449 177.747 176.300 -0.004 0.000 1.063 81 M CA 1.536 56.834 55.300 -0.003 0.000 1.110 81 M CB -0.068 32.530 32.600 -0.003 0.000 1.374 81 M HN 0.194 nan 8.290 nan 0.000 0.411 82 E N 0.354 120.552 120.200 -0.003 0.000 2.077 82 E HA -0.186 4.165 4.350 0.002 0.000 0.193 82 E C 2.011 178.609 176.600 -0.004 0.000 0.989 82 E CA 1.324 57.722 56.400 -0.003 0.000 0.800 82 E CB -0.314 29.384 29.700 -0.003 0.000 0.746 82 E HN 0.668 nan 8.360 nan 0.000 0.452 83 A N 1.680 124.498 122.820 -0.004 0.000 1.902 83 A HA -0.204 4.117 4.320 0.002 0.000 0.217 83 A C 2.032 179.613 177.584 -0.005 0.000 1.181 83 A CA 1.187 53.221 52.037 -0.005 0.000 0.623 83 A CB -0.245 18.753 19.000 -0.005 0.000 0.818 83 A HN 0.075 nan 8.150 nan 0.000 0.443 84 E N -0.091 120.106 120.200 -0.005 0.000 2.072 84 E HA -0.135 4.216 4.350 0.002 0.000 0.191 84 E C 2.007 178.604 176.600 -0.005 0.000 0.985 84 E CA 1.080 57.477 56.400 -0.005 0.000 0.801 84 E CB -0.336 29.362 29.700 -0.005 0.000 0.750 84 E HN 0.732 nan 8.360 nan 0.000 0.452 85 I N 1.397 121.964 120.570 -0.005 0.000 2.202 85 I HA -0.281 3.890 4.170 0.002 0.000 0.242 85 I C 1.985 178.098 176.117 -0.006 0.000 1.091 85 I CA 1.084 62.381 61.300 -0.005 0.000 1.368 85 I CB -0.376 37.621 38.000 -0.004 0.000 1.058 85 I HN 0.096 nan 8.210 nan 0.000 0.410 86 N N -0.047 118.649 118.700 -0.005 0.000 2.104 86 N HA -0.171 4.570 4.740 0.002 0.000 0.190 86 N C 1.671 177.176 175.510 -0.007 0.000 1.024 86 N CA 1.806 54.852 53.050 -0.006 0.000 0.853 86 N CB -0.130 38.353 38.487 -0.006 0.000 1.008 86 N HN 0.297 nan 8.380 nan 0.000 0.424 87 T N 1.447 115.996 114.554 -0.007 0.000 2.746 87 T HA -0.089 4.262 4.350 0.002 0.000 0.267 87 T C 1.975 176.670 174.700 -0.009 0.000 1.039 87 T CA 0.754 62.849 62.100 -0.008 0.000 1.142 87 T CB -0.275 68.588 68.868 -0.008 0.000 0.866 87 T HN 0.154 nan 8.240 nan 0.000 0.444 88 L N 0.417 121.635 121.223 -0.008 0.000 2.012 88 L HA -0.143 4.198 4.340 0.002 0.000 0.210 88 L C 2.728 179.592 176.870 -0.009 0.000 1.073 88 L CA 1.505 56.340 54.840 -0.009 0.000 0.748 88 L CB -0.396 41.659 42.059 -0.008 0.000 0.891 88 L HN 0.236 nan 8.230 nan 0.000 0.431 89 K N -0.579 119.816 120.400 -0.008 0.000 2.032 89 K HA -0.162 4.159 4.320 0.002 0.000 0.209 89 K C 2.200 178.794 176.600 -0.009 0.000 1.048 89 K CA 1.809 58.091 56.287 -0.008 0.000 0.927 89 K CB -0.197 32.300 32.500 -0.006 0.000 0.712 89 K HN 0.207 nan 8.250 nan 0.000 0.441 90 S N 1.061 116.755 115.700 -0.010 0.000 2.383 90 S HA -0.088 4.383 4.470 0.002 0.000 0.227 90 S C 1.671 176.263 174.600 -0.014 0.000 1.026 90 S CA 1.161 59.354 58.200 -0.012 0.000 0.981 90 S CB -0.028 63.165 63.200 -0.013 0.000 0.818 90 S HN 0.281 nan 8.310 nan 0.000 0.472 91 K N 0.532 120.923 120.400 -0.014 0.000 2.155 91 K HA 0.067 4.388 4.320 0.002 0.000 0.203 91 K C 1.969 178.560 176.600 -0.015 0.000 1.052 91 K CA 0.570 56.848 56.287 -0.015 0.000 0.948 91 K CB -0.208 32.284 32.500 -0.013 0.000 0.728 91 K HN 0.178 nan 8.250 nan 0.000 0.448 92 L N 1.877 123.091 121.223 -0.014 0.000 2.109 92 L HA -0.104 4.237 4.340 0.002 0.000 0.207 92 L C 2.222 179.082 176.870 -0.016 0.000 1.086 92 L CA 1.729 56.559 54.840 -0.016 0.000 0.760 92 L CB -0.383 41.666 42.059 -0.016 0.000 0.910 92 L HN 0.159 nan 8.230 nan 0.000 0.437 93 E N -0.529 119.663 120.200 -0.013 0.000 2.110 93 E HA -0.233 4.118 4.350 0.002 0.000 0.193 93 E C 2.163 178.754 176.600 -0.015 0.000 0.988 93 E CA 1.437 57.830 56.400 -0.011 0.000 0.804 93 E CB -0.193 29.501 29.700 -0.009 0.000 0.745 93 E HN 0.608 nan 8.360 nan 0.000 0.458 94 L N 0.370 121.581 121.223 -0.019 0.000 2.093 94 L HA -0.129 4.213 4.340 0.002 0.000 0.208 94 L C 2.618 179.477 176.870 -0.019 0.000 1.085 94 L CA 1.470 56.294 54.840 -0.026 0.000 0.755 94 L CB -0.437 41.605 42.059 -0.029 0.000 0.904 94 L HN 0.205 nan 8.230 nan 0.000 0.435 95 T N -0.571 113.975 114.554 -0.013 0.000 2.746 95 T HA -0.168 4.183 4.350 0.002 0.000 0.267 95 T C 1.603 176.309 174.700 0.009 0.000 1.039 95 T CA 1.705 63.803 62.100 -0.002 0.000 1.142 95 T CB -0.384 68.477 68.868 -0.012 0.000 0.866 95 T HN 0.421 nan 8.240 nan 0.000 0.444 96 N N 0.520 119.216 118.700 -0.007 0.000 2.120 96 N HA -0.068 4.673 4.740 0.002 0.000 0.188 96 N C 1.994 177.515 175.510 0.017 0.000 1.024 96 N CA 0.893 53.941 53.050 -0.004 0.000 0.852 96 N CB -0.017 38.463 38.487 -0.011 0.000 1.003 96 N HN 0.363 nan 8.380 nan 0.000 0.424 97 K N 0.550 120.948 120.400 -0.003 0.000 2.057 97 K HA -0.107 4.214 4.320 0.002 0.000 0.206 97 K C 1.955 178.545 176.600 -0.017 0.000 1.050 97 K CA 0.733 57.006 56.287 -0.023 0.000 0.935 97 K CB -0.186 32.291 32.500 -0.040 0.000 0.715 97 K HN 0.091 nan 8.250 nan 0.000 0.439 98 L N 1.155 122.377 121.223 -0.002 0.000 2.083 98 L HA -0.184 4.157 4.340 0.002 0.000 0.209 98 L C 2.380 179.291 176.870 0.069 0.000 1.083 98 L CA 1.840 56.699 54.840 0.031 0.000 0.752 98 L CB -0.728 41.340 42.059 0.016 0.000 0.899 98 L HN 0.310 nan 8.230 nan 0.000 0.433 99 H N -0.234 118.807 119.070 -0.048 0.000 2.353 99 H HA -0.104 4.453 4.556 0.002 0.000 0.300 99 H C 1.884 177.099 175.328 -0.189 0.000 1.090 99 H CA 1.611 57.609 56.048 -0.082 0.000 1.327 99 H CB 0.145 29.858 29.762 -0.081 0.000 1.383 99 H HN 0.442 nan 8.280 nan 0.000 0.508 100 A N 0.968 123.634 122.820 -0.257 0.000 1.877 100 A HA -0.191 4.130 4.320 0.002 0.000 0.216 100 A C 2.432 179.683 177.584 -0.555 0.000 1.186 100 A CA 1.429 53.000 52.037 -0.776 0.000 0.620 100 A CB -1.366 17.151 19.000 -0.805 0.000 0.822 100 A HN 0.511 nan 8.150 nan 0.000 0.443 101 F N 1.629 121.347 119.950 -0.386 0.000 2.091 101 F HA -0.200 4.328 4.527 0.001 0.000 0.299 101 F C 2.481 178.136 175.800 -0.242 0.000 1.103 101 F CA 2.045 59.889 58.000 -0.260 0.000 1.228 101 F CB -0.419 38.482 39.000 -0.165 0.000 0.984 101 F HN 0.196 nan 8.300 nan 0.000 0.477 102 S N -0.057 115.517 115.700 -0.210 0.000 2.447 102 S HA -0.119 4.352 4.470 0.002 0.000 0.233 102 S C 1.667 176.069 174.600 -0.331 0.000 1.006 102 S CA 1.077 59.111 58.200 -0.276 0.000 0.957 102 S CB -0.225 62.884 63.200 -0.152 0.000 0.773 102 S HN 0.294 nan 8.310 nan 0.000 0.507 103 M N 0.295 119.648 119.600 -0.411 0.000 2.563 103 M HA 0.235 4.716 4.480 0.002 0.000 0.231 103 M C 1.553 177.734 176.300 -0.200 0.000 1.136 103 M CA 0.325 55.444 55.300 -0.301 0.000 1.026 103 M CB -0.990 31.410 32.600 -0.333 0.000 1.597 103 M HN 0.450 nan 8.290 nan 0.000 0.495 104 G N 1.105 109.732 108.800 -0.288 0.000 2.141 104 G HA2 -0.251 3.710 3.960 0.002 0.000 0.231 104 G HA3 -0.251 3.710 3.960 0.002 0.000 0.231 104 G C 0.284 175.088 174.900 -0.159 0.000 0.984 104 G CA 0.075 45.050 45.100 -0.209 0.000 0.660 104 G HN 0.459 nan 8.290 nan 0.000 0.525 105 K N 1.060 121.304 120.400 -0.259 0.000 2.436 105 K HA 0.235 4.556 4.320 0.002 0.000 0.282 105 K C 0.408 176.970 176.600 -0.062 0.000 1.044 105 K CA 0.053 56.240 56.287 -0.167 0.000 1.028 105 K CB 0.259 32.508 32.500 -0.419 0.000 0.919 105 K HN 0.032 nan 8.250 nan 0.000 0.474 106 K N 2.094 122.496 120.400 0.003 0.000 2.118 106 K HA 0.139 4.460 4.320 0.002 0.000 0.264 106 K C -0.228 176.397 176.600 0.042 0.000 1.000 106 K CA -0.447 55.854 56.287 0.023 0.000 0.929 106 K CB 1.469 33.986 32.500 0.029 0.000 1.021 106 K HN 0.528 nan 8.250 nan 0.000 0.463 107 S N 0.528 116.258 115.700 0.050 0.000 2.544 107 S HA 0.178 4.649 4.470 0.002 0.000 0.290 107 S C 1.173 175.794 174.600 0.035 0.000 1.276 107 S CA 0.872 59.098 58.200 0.044 0.000 1.075 107 S CB -0.141 63.083 63.200 0.040 0.000 0.849 107 S HN 0.810 nan 8.310 nan 0.000 0.494 108 G N 2.574 111.395 108.800 0.034 0.000 2.155 108 G HA2 -0.226 3.735 3.960 0.002 0.000 0.257 108 G HA3 -0.226 3.735 3.960 0.002 0.000 0.257 108 G C -0.135 174.783 174.900 0.030 0.000 0.983 108 G CA 0.129 45.247 45.100 0.030 0.000 0.676 108 G HN 0.518 nan 8.290 nan 0.000 0.528 109 K N 0.487 120.910 120.400 0.039 0.000 2.259 109 K HA 0.437 4.758 4.320 0.002 0.000 0.249 109 K C 0.633 177.252 176.600 0.031 0.000 0.942 109 K CA -0.757 55.548 56.287 0.030 0.000 0.816 109 K CB 1.864 34.386 32.500 0.037 0.000 1.155 109 K HN 0.569 nan 8.250 nan 0.000 0.428 110 K N 1.131 121.506 120.400 -0.041 0.000 2.168 110 K HA 0.393 4.714 4.320 0.002 0.000 0.258 110 K C -0.154 176.280 176.600 -0.276 0.000 1.010 110 K CA -0.363 55.846 56.287 -0.130 0.000 0.929 110 K CB 0.279 32.639 32.500 -0.233 0.000 0.998 110 K HN 0.459 nan 8.250 nan 0.000 0.479 111 F N -1.269 118.411 119.950 -0.451 0.000 2.579 111 F HA 0.689 5.216 4.527 0.001 0.000 0.324 111 F C -1.334 174.108 175.800 -0.596 0.000 1.058 111 F CA -1.511 56.182 58.000 -0.512 0.000 0.944 111 F CB 1.029 39.937 39.000 -0.154 0.000 1.245 111 F HN 0.283 nan 8.300 nan 0.000 0.477 112 F N 1.165 121.252 119.950 0.228 0.000 2.522 112 F HA 0.804 5.332 4.527 0.002 0.000 0.324 112 F C -0.549 175.379 175.800 0.215 0.000 1.077 112 F CA -1.293 56.780 58.000 0.121 0.000 0.944 112 F CB 2.091 41.132 39.000 0.068 0.000 1.175 112 F HN 0.427 nan 8.300 nan 0.000 0.468 113 V N 0.679 120.809 119.914 0.361 0.000 3.012 113 V HA 0.760 4.881 4.120 0.002 0.000 0.307 113 V C -0.657 175.532 176.094 0.158 0.000 1.166 113 V CA -0.667 61.797 62.300 0.272 0.000 0.974 113 V CB 2.325 34.355 31.823 0.346 0.000 1.040 113 V HN 0.870 nan 8.190 nan 0.000 0.428 114 T N 0.994 115.563 114.554 0.025 0.000 2.868 114 T HA 0.394 4.745 4.350 0.002 0.000 0.306 114 T C -0.110 174.471 174.700 -0.199 0.000 1.224 114 T CA -0.240 61.805 62.100 -0.091 0.000 1.012 114 T CB 1.689 70.440 68.868 -0.196 0.000 1.221 114 T HN 0.889 nan 8.240 nan 0.000 0.499 115 N N 1.552 120.174 118.700 -0.130 0.000 2.205 115 N HA 0.091 4.832 4.740 0.002 0.000 0.201 115 N C 0.329 175.841 175.510 0.002 0.000 1.128 115 N CA 0.033 53.051 53.050 -0.053 0.000 0.867 115 N CB -0.342 38.165 38.487 0.033 0.000 0.996 115 N HN 0.805 nan 8.380 nan 0.000 0.503 116 H N -1.093 118.016 119.070 0.064 0.000 3.080 116 H HA -0.158 4.399 4.556 0.002 0.000 0.254 116 H C -0.596 174.759 175.328 0.044 0.000 1.179 116 H CA 1.110 57.188 56.048 0.050 0.000 1.144 116 H CB -1.688 28.099 29.762 0.041 0.000 1.261 116 H HN 0.609 nan 8.280 nan 0.000 0.333 117 E N 1.031 121.300 120.200 0.114 0.000 2.301 117 E HA 0.366 4.717 4.350 0.002 0.000 0.275 117 E C 0.083 176.734 176.600 0.085 0.000 1.030 117 E CA -0.534 55.920 56.400 0.090 0.000 0.852 117 E CB 0.899 30.642 29.700 0.071 0.000 1.060 117 E HN 0.225 nan 8.360 nan 0.000 0.401 118 R N 4.155 124.696 120.500 0.067 0.000 2.407 118 R HA 0.515 4.856 4.340 0.002 0.000 0.303 118 R C -0.134 176.211 176.300 0.076 0.000 0.981 118 R CA -0.280 55.856 56.100 0.060 0.000 0.905 118 R CB 1.248 31.548 30.300 -0.000 0.000 1.099 118 R HN 0.555 nan 8.270 nan 0.000 0.459 119 M N 0.024 119.707 119.600 0.140 0.000 2.833 119 M HA 0.538 5.019 4.480 0.002 0.000 0.270 119 M C -2.990 173.486 176.300 0.292 0.000 1.209 119 M CA -2.545 52.847 55.300 0.153 0.000 0.826 119 M CB 2.264 34.930 32.600 0.110 0.000 1.657 119 M HN 0.150 nan 8.290 nan 0.000 0.492 120 P HA 0.138 nan 4.420 nan 0.000 0.270 120 P C -0.014 177.353 177.300 0.111 0.000 1.223 120 P CA -0.277 62.978 63.100 0.258 0.000 0.785 120 P CB 0.320 32.095 31.700 0.125 0.000 0.923 121 F N 2.018 121.710 119.950 -0.430 0.000 2.091 121 F HA -0.267 4.261 4.527 0.001 0.000 0.299 121 F C 2.188 177.797 175.800 -0.319 0.000 1.103 121 F CA 2.159 59.678 58.000 -0.802 0.000 1.228 121 F CB -0.969 37.390 39.000 -1.070 0.000 0.984 121 F HN 0.198 nan 8.300 nan 0.000 0.477 122 S N 0.242 115.800 115.700 -0.237 0.000 2.387 122 S HA -0.218 4.254 4.470 0.002 0.000 0.230 122 S C 2.001 176.460 174.600 -0.236 0.000 1.035 122 S CA 1.400 59.449 58.200 -0.250 0.000 1.014 122 S CB -0.299 62.847 63.200 -0.090 0.000 0.836 122 S HN 0.331 nan 8.310 nan 0.000 0.466 123 K N 0.864 121.177 120.400 -0.146 0.000 2.062 123 K HA 0.045 4.366 4.320 0.002 0.000 0.205 123 K C 2.180 178.704 176.600 -0.126 0.000 1.051 123 K CA 0.801 57.032 56.287 -0.094 0.000 0.941 123 K CB -0.904 31.583 32.500 -0.021 0.000 0.719 123 K HN 0.298 nan 8.250 nan 0.000 0.440 124 V N 2.231 122.051 119.914 -0.156 0.000 2.287 124 V HA -0.256 3.865 4.120 0.002 0.000 0.248 124 V C 2.372 178.315 176.094 -0.251 0.000 1.053 124 V CA 1.725 63.940 62.300 -0.141 0.000 1.027 124 V CB -0.470 31.316 31.823 -0.062 0.000 0.646 124 V HN 0.319 nan 8.190 nan 0.000 0.447 125 K N 0.187 120.304 120.400 -0.471 0.000 2.032 125 K HA -0.207 4.114 4.320 0.002 0.000 0.209 125 K C 2.342 178.802 176.600 -0.233 0.000 1.048 125 K CA 1.660 57.693 56.287 -0.423 0.000 0.927 125 K CB -0.482 31.683 32.500 -0.559 0.000 0.712 125 K HN 0.496 nan 8.250 nan 0.000 0.441 126 A N 1.515 124.220 122.820 -0.192 0.000 1.877 126 A HA -0.171 4.150 4.320 0.002 0.000 0.216 126 A C 2.104 179.640 177.584 -0.081 0.000 1.186 126 A CA 1.200 53.168 52.037 -0.115 0.000 0.620 126 A CB -0.593 18.352 19.000 -0.091 0.000 0.822 126 A HN 0.234 nan 8.150 nan 0.000 0.443 127 L N 0.096 121.275 121.223 -0.074 0.000 1.989 127 L HA -0.189 4.152 4.340 0.002 0.000 0.211 127 L C 2.518 179.373 176.870 -0.026 0.000 1.071 127 L CA 2.311 57.131 54.840 -0.034 0.000 0.749 127 L CB -1.154 40.894 42.059 -0.018 0.000 0.890 127 L HN 0.489 nan 8.230 nan 0.000 0.431 128 c N -1.334 117.228 118.600 -0.063 0.000 2.429 128 c HA -0.136 4.435 4.570 0.002 0.000 0.277 128 c C 3.198 177.242 174.090 -0.078 0.000 1.262 128 c CA 1.152 57.431 56.329 -0.083 0.000 1.733 128 c CB -1.130 41.286 42.510 -0.157 0.000 2.010 128 c HN 0.755 nan 8.230 nan 0.000 0.483 129 S N 0.355 116.003 115.700 -0.087 0.000 2.370 129 S HA -0.247 4.224 4.470 0.002 0.000 0.226 129 S C 1.918 176.504 174.600 -0.024 0.000 1.033 129 S CA 1.949 60.110 58.200 -0.065 0.000 1.011 129 S CB -0.479 62.677 63.200 -0.073 0.000 0.852 129 S HN 0.746 nan 8.310 nan 0.000 0.457 130 E N -0.153 120.038 120.200 -0.016 0.000 2.333 130 E HA -0.041 4.310 4.350 0.002 0.000 0.198 130 E C 1.210 177.831 176.600 0.035 0.000 1.007 130 E CA 0.710 57.112 56.400 0.004 0.000 0.845 130 E CB -0.039 29.660 29.700 -0.001 0.000 0.766 130 E HN 0.568 nan 8.360 nan 0.000 0.507 131 L N -0.168 121.097 121.223 0.071 0.000 2.667 131 L HA 0.287 4.628 4.340 0.002 0.000 0.232 131 L C 0.325 177.331 176.870 0.226 0.000 1.138 131 L CA -0.139 54.793 54.840 0.154 0.000 0.921 131 L CB 0.154 42.373 42.059 0.267 0.000 1.180 131 L HN 0.040 nan 8.230 nan 0.000 0.487 132 R N 0.109 120.679 120.500 0.117 0.000 3.532 132 R HA -0.147 4.194 4.340 0.002 0.000 0.284 132 R C 0.382 176.732 176.300 0.084 0.000 1.140 132 R CA 0.426 56.584 56.100 0.096 0.000 0.768 132 R CB -2.070 28.294 30.300 0.107 0.000 1.252 132 R HN 0.540 nan 8.270 nan 0.000 0.454 133 G N -0.787 107.961 108.800 -0.085 0.000 3.251 133 G HA2 0.772 4.733 3.960 0.002 0.000 0.248 133 G HA3 0.772 4.733 3.960 0.002 0.000 0.248 133 G C -0.410 174.284 174.900 -0.344 0.000 1.320 133 G CA 0.275 45.076 45.100 -0.498 0.000 0.982 133 G HN 0.192 nan 8.290 nan 0.000 0.575 134 T N -3.302 111.013 114.554 -0.399 0.000 2.868 134 T HA 0.545 4.897 4.350 0.002 0.000 0.306 134 T C -0.431 174.155 174.700 -0.190 0.000 1.224 134 T CA -0.553 61.415 62.100 -0.219 0.000 1.012 134 T CB 1.292 70.078 68.868 -0.136 0.000 1.221 134 T HN 0.692 nan 8.240 nan 0.000 0.499 135 V N 2.022 121.870 119.914 -0.109 0.000 2.720 135 V HA 0.389 4.510 4.120 0.002 0.000 0.307 135 V C 1.508 177.602 176.094 0.001 0.000 1.071 135 V CA 0.227 62.506 62.300 -0.035 0.000 1.199 135 V CB -0.205 31.645 31.823 0.047 0.000 0.900 135 V HN 1.283 nan 8.190 nan 0.000 0.494 136 A N 6.730 129.562 122.820 0.019 0.000 2.540 136 A HA 0.440 4.761 4.320 0.002 0.000 0.239 136 A C -0.184 177.406 177.584 0.009 0.000 1.061 136 A CA 0.161 52.225 52.037 0.045 0.000 0.758 136 A CB -0.284 18.702 19.000 -0.023 0.000 0.991 136 A HN 0.734 nan 8.150 nan 0.000 0.502 137 I N 4.308 124.917 120.570 0.065 0.000 2.439 137 I HA 0.273 4.444 4.170 0.002 0.000 0.283 137 I C -2.537 173.641 176.117 0.101 0.000 1.023 137 I CA -2.070 59.274 61.300 0.073 0.000 1.100 137 I CB 2.463 40.527 38.000 0.106 0.000 1.238 137 I HN 0.374 nan 8.210 nan 0.000 0.445 138 P HA 0.260 nan 4.420 nan 0.000 0.281 138 P C 0.049 177.551 177.300 0.336 0.000 1.286 138 P CA -0.505 62.724 63.100 0.215 0.000 0.772 138 P CB 0.685 32.625 31.700 0.399 0.000 0.862 139 R N 2.290 122.873 120.500 0.137 0.000 2.312 139 R HA 0.194 4.535 4.340 0.002 0.000 0.205 139 R C 0.290 176.482 176.300 -0.180 0.000 0.904 139 R CA 0.375 56.528 56.100 0.089 0.000 1.052 139 R CB -0.435 29.868 30.300 0.004 0.000 1.014 139 R HN 0.634 nan 8.270 nan 0.000 0.503 140 N N -2.942 115.437 118.700 -0.536 0.000 3.179 140 N HA 0.189 4.930 4.740 0.002 0.000 0.250 140 N C 0.050 174.986 175.510 -0.957 0.000 1.507 140 N CA -0.098 52.309 53.050 -1.072 0.000 0.883 140 N CB 0.159 38.386 38.487 -0.433 0.000 1.435 140 N HN -0.216 nan 8.380 nan 0.000 0.532 141 A N -0.483 121.920 122.820 -0.694 0.000 1.972 141 A HA -0.183 4.138 4.320 0.002 0.000 0.219 141 A C 1.749 179.271 177.584 -0.102 0.000 1.169 141 A CA 1.915 53.818 52.037 -0.223 0.000 0.635 141 A CB -0.981 17.975 19.000 -0.074 0.000 0.810 141 A HN 0.825 nan 8.150 nan 0.000 0.446 142 E N 0.148 120.286 120.200 -0.103 0.000 2.047 142 E HA -0.229 4.122 4.350 0.002 0.000 0.191 142 E C 1.809 178.417 176.600 0.013 0.000 0.987 142 E CA 1.378 57.763 56.400 -0.025 0.000 0.799 142 E CB -0.239 29.455 29.700 -0.010 0.000 0.752 142 E HN 0.733 nan 8.360 nan 0.000 0.449 143 E N 0.222 120.427 120.200 0.008 0.000 2.110 143 E HA -0.196 4.155 4.350 0.002 0.000 0.193 143 E C 1.999 178.567 176.600 -0.054 0.000 0.988 143 E CA 1.118 57.564 56.400 0.076 0.000 0.804 143 E CB -0.175 29.600 29.700 0.124 0.000 0.745 143 E HN 0.245 nan 8.360 nan 0.000 0.458 144 N N 1.322 120.016 118.700 -0.010 0.000 2.084 144 N HA -0.197 4.544 4.740 0.002 0.000 0.190 144 N C 1.722 177.235 175.510 0.005 0.000 1.030 144 N CA 1.362 54.448 53.050 0.059 0.000 0.849 144 N CB 0.034 38.656 38.487 0.225 0.000 1.012 144 N HN -0.026 nan 8.380 nan 0.000 0.423 145 K N -0.189 120.219 120.400 0.012 0.000 2.057 145 K HA -0.083 4.239 4.320 0.002 0.000 0.207 145 K C 1.841 178.442 176.600 0.002 0.000 1.049 145 K CA 1.254 57.549 56.287 0.013 0.000 0.931 145 K CB -0.236 32.275 32.500 0.019 0.000 0.714 145 K HN 0.243 nan 8.250 nan 0.000 0.440 146 A N 1.336 124.160 122.820 0.007 0.000 1.902 146 A HA -0.131 4.191 4.320 0.002 0.000 0.217 146 A C 2.072 179.619 177.584 -0.062 0.000 1.181 146 A CA 1.451 53.520 52.037 0.052 0.000 0.623 146 A CB -0.519 18.617 19.000 0.226 0.000 0.818 146 A HN 0.348 nan 8.150 nan 0.000 0.443 147 I N -0.744 119.639 120.570 -0.312 0.000 2.252 147 I HA -0.282 3.889 4.170 0.002 0.000 0.245 147 I C 2.803 178.832 176.117 -0.146 0.000 1.102 147 I CA 1.683 62.736 61.300 -0.411 0.000 1.385 147 I CB -0.387 37.283 38.000 -0.551 0.000 1.064 147 I HN 0.534 nan 8.210 nan 0.000 0.414 148 Q N 1.234 120.985 119.800 -0.081 0.000 2.096 148 Q HA -0.259 4.082 4.340 0.002 0.000 0.204 148 Q C 1.958 177.962 176.000 0.008 0.000 0.982 148 Q CA 1.825 57.616 55.803 -0.019 0.000 0.850 148 Q CB 0.036 28.777 28.738 0.006 0.000 0.901 148 Q HN 0.548 nan 8.270 nan 0.000 0.422 149 E N -0.635 119.575 120.200 0.016 0.000 2.107 149 E HA -0.126 4.225 4.350 0.002 0.000 0.191 149 E C 2.080 178.720 176.600 0.067 0.000 0.982 149 E CA 1.147 57.572 56.400 0.041 0.000 0.809 149 E CB 0.199 29.927 29.700 0.046 0.000 0.756 149 E HN 0.200 nan 8.360 nan 0.000 0.459 150 V N 1.431 121.386 119.914 0.068 0.000 2.323 150 V HA -0.233 3.888 4.120 0.002 0.000 0.244 150 V C 2.338 178.496 176.094 0.106 0.000 1.041 150 V CA 1.832 64.191 62.300 0.097 0.000 1.025 150 V CB -0.663 31.229 31.823 0.115 0.000 0.656 150 V HN 0.294 nan 8.190 nan 0.000 0.451 151 A N -1.331 121.527 122.820 0.063 0.000 1.858 151 A HA -0.227 4.094 4.320 0.002 0.000 0.216 151 A C 1.854 179.517 177.584 0.132 0.000 1.190 151 A CA 2.222 54.306 52.037 0.079 0.000 0.617 151 A CB -0.248 18.765 19.000 0.022 0.000 0.827 151 A HN 0.460 nan 8.150 nan 0.000 0.443 152 K N -2.116 118.337 120.400 0.087 0.000 3.483 152 K HA -0.173 4.148 4.320 0.002 0.000 0.288 152 K C 0.613 177.242 176.600 0.048 0.000 0.894 152 K CA 2.121 58.449 56.287 0.069 0.000 1.245 152 K CB -2.546 30.001 32.500 0.077 0.000 1.368 152 K HN 0.886 nan 8.250 nan 0.000 0.477 153 T N -2.516 112.073 114.554 0.058 0.000 2.716 153 T HA 0.517 4.869 4.350 0.002 0.000 0.286 153 T C -0.099 174.622 174.700 0.034 0.000 1.052 153 T CA -0.147 61.979 62.100 0.043 0.000 1.024 153 T CB 1.894 70.791 68.868 0.047 0.000 1.349 153 T HN 0.190 nan 8.240 nan 0.000 0.525 154 S N 0.083 115.808 115.700 0.042 0.000 2.537 154 S HA 0.552 5.023 4.470 0.002 0.000 0.286 154 S C 0.056 174.656 174.600 0.000 0.000 1.299 154 S CA -0.422 57.787 58.200 0.015 0.000 1.067 154 S CB -0.378 62.877 63.200 0.092 0.000 0.864 154 S HN 1.443 nan 8.310 nan 0.000 0.494 155 A N 2.872 125.623 122.820 -0.113 0.000 2.515 155 A HA 0.718 5.039 4.320 0.002 0.000 0.298 155 A C -0.654 176.824 177.584 -0.176 0.000 1.059 155 A CA -0.965 51.014 52.037 -0.097 0.000 0.698 155 A CB 0.779 19.766 19.000 -0.022 0.000 1.289 155 A HN 0.762 nan 8.150 nan 0.000 0.404 156 F N 0.818 120.774 119.950 0.009 0.000 2.459 156 F HA 0.449 4.977 4.527 0.001 0.000 0.346 156 F C 0.490 176.257 175.800 -0.054 0.000 1.128 156 F CA 0.366 58.363 58.000 -0.005 0.000 1.268 156 F CB 0.738 39.880 39.000 0.236 0.000 1.161 156 F HN 0.342 nan 8.300 nan 0.000 0.583 157 L N 1.217 122.494 121.223 0.091 0.000 2.319 157 L HA 0.484 4.825 4.340 0.002 0.000 0.267 157 L C 0.732 177.645 176.870 0.070 0.000 1.011 157 L CA -1.003 53.794 54.840 -0.073 0.000 0.818 157 L CB 1.624 43.424 42.059 -0.432 0.000 1.316 157 L HN 0.707 nan 8.230 nan 0.000 0.432 158 G N 2.452 111.307 108.800 0.093 0.000 3.401 158 G HA2 0.456 4.417 3.960 0.002 0.000 0.251 158 G HA3 0.456 4.417 3.960 0.002 0.000 0.251 158 G C -0.200 174.788 174.900 0.148 0.000 0.960 158 G CA 0.124 45.343 45.100 0.199 0.000 1.900 158 G HN 0.336 nan 8.290 nan 0.000 0.645 159 I N 0.836 121.410 120.570 0.007 0.000 2.607 159 I HA 0.492 4.663 4.170 0.002 0.000 0.290 159 I C -0.234 175.877 176.117 -0.010 0.000 1.129 159 I CA -0.665 60.617 61.300 -0.030 0.000 1.042 159 I CB 2.766 40.662 38.000 -0.173 0.000 1.242 159 I HN 0.224 nan 8.210 nan 0.000 0.421 160 T N 0.013 114.608 114.554 0.067 0.000 2.821 160 T HA 0.381 4.732 4.350 0.002 0.000 0.306 160 T C -1.025 173.560 174.700 -0.192 0.000 1.313 160 T CA -0.718 61.377 62.100 -0.008 0.000 1.012 160 T CB 2.124 70.888 68.868 -0.174 0.000 1.298 160 T HN 0.649 nan 8.240 nan 0.000 0.502 161 D N -0.520 119.549 120.400 -0.553 0.000 2.696 161 D HA 0.179 4.820 4.640 0.002 0.000 0.269 161 D C 0.637 176.715 176.300 -0.370 0.000 1.319 161 D CA -0.420 53.150 54.000 -0.717 0.000 0.826 161 D CB 0.172 40.103 40.800 -1.448 0.000 1.086 161 D HN 0.765 nan 8.370 nan 0.000 0.481 162 E N 0.029 120.093 120.200 -0.227 0.000 2.110 162 E HA -0.105 4.246 4.350 0.002 0.000 0.193 162 E C 1.883 178.420 176.600 -0.104 0.000 0.988 162 E CA 0.967 57.287 56.400 -0.134 0.000 0.804 162 E CB 0.314 29.970 29.700 -0.074 0.000 0.745 162 E HN 0.131 nan 8.360 nan 0.000 0.458 163 V N 0.471 120.327 119.914 -0.097 0.000 2.379 163 V HA -0.094 4.027 4.120 0.002 0.000 0.245 163 V C 0.898 176.945 176.094 -0.078 0.000 1.044 163 V CA 1.310 63.569 62.300 -0.068 0.000 1.036 163 V CB 0.081 31.877 31.823 -0.045 0.000 0.664 163 V HN 0.147 nan 8.190 nan 0.000 0.453 164 T N 0.195 114.683 114.554 -0.111 0.000 3.066 164 T HA 0.286 4.637 4.350 0.002 0.000 0.318 164 T C -0.707 173.897 174.700 -0.160 0.000 0.979 164 T CA -0.443 61.594 62.100 -0.106 0.000 1.025 164 T CB 1.739 70.562 68.868 -0.076 0.000 1.002 164 T HN 0.290 nan 8.240 nan 0.000 0.453 165 E N 1.812 121.923 120.200 -0.147 0.000 2.652 165 E HA 0.317 4.668 4.350 0.002 0.000 0.255 165 E C 1.430 177.927 176.600 -0.172 0.000 0.952 165 E CA 1.875 58.168 56.400 -0.179 0.000 0.947 165 E CB -0.288 29.342 29.700 -0.117 0.000 0.912 165 E HN 0.923 nan 8.360 nan 0.000 0.489 166 G N 3.663 112.317 108.800 -0.243 0.000 2.268 166 G HA2 -0.330 3.631 3.960 0.002 0.000 0.240 166 G HA3 -0.330 3.631 3.960 0.002 0.000 0.240 166 G C 0.222 175.071 174.900 -0.085 0.000 1.010 166 G CA 0.387 45.410 45.100 -0.129 0.000 0.618 166 G HN 0.640 nan 8.290 nan 0.000 0.516 167 Q N 1.088 120.790 119.800 -0.163 0.000 2.563 167 Q HA 0.663 5.004 4.340 0.002 0.000 0.232 167 Q C -0.255 175.677 176.000 -0.114 0.000 1.106 167 Q CA -0.936 54.832 55.803 -0.058 0.000 0.913 167 Q CB -0.509 28.203 28.738 -0.044 0.000 1.175 167 Q HN 0.227 nan 8.270 nan 0.000 0.540 168 F N 3.102 123.055 119.950 0.005 0.000 2.518 168 F HA 0.263 4.791 4.527 0.002 0.000 0.359 168 F C 0.653 176.396 175.800 -0.095 0.000 1.118 168 F CA 0.444 58.438 58.000 -0.011 0.000 1.287 168 F CB 0.510 39.566 39.000 0.093 0.000 1.132 168 F HN 0.335 nan 8.300 nan 0.000 0.587 169 M N 2.653 122.254 119.600 0.000 0.000 2.593 169 M HA 0.321 4.802 4.480 0.002 0.000 0.290 169 M C -1.073 175.149 176.300 -0.129 0.000 1.244 169 M CA -0.982 54.262 55.300 -0.093 0.000 0.857 169 M CB 1.999 34.591 32.600 -0.013 0.000 1.738 169 M HN 0.406 nan 8.290 nan 0.000 0.461 170 Y N -0.031 120.329 120.300 0.100 0.000 2.336 170 Y HA 0.157 4.709 4.550 0.003 0.000 0.331 170 Y C 1.718 177.660 175.900 0.070 0.000 1.211 170 Y CA -0.480 57.668 58.100 0.081 0.000 1.346 170 Y CB 0.453 38.955 38.460 0.071 0.000 1.271 170 Y HN 0.532 nan 8.280 nan 0.000 0.538 171 V N -1.298 118.755 119.914 0.231 0.000 2.568 171 V HA -0.241 3.880 4.120 0.002 0.000 0.253 171 V C 1.318 177.485 176.094 0.122 0.000 1.072 171 V CA 2.134 64.533 62.300 0.166 0.000 1.084 171 V CB -1.440 30.491 31.823 0.179 0.000 0.676 171 V HN 0.959 nan 8.190 nan 0.000 0.469 172 T N -2.178 112.457 114.554 0.136 0.000 3.144 172 T HA 0.536 4.887 4.350 0.002 0.000 0.249 172 T C 0.952 175.711 174.700 0.099 0.000 1.089 172 T CA 0.446 62.595 62.100 0.082 0.000 0.989 172 T CB -0.413 68.479 68.868 0.040 0.000 0.992 172 T HN 1.847 nan 8.240 nan 0.000 0.540 173 G N -0.588 108.301 108.800 0.150 0.000 2.697 173 G HA2 0.456 4.417 3.960 0.002 0.000 0.686 173 G HA3 0.456 4.417 3.960 0.002 0.000 0.686 173 G C -0.035 174.999 174.900 0.223 0.000 1.179 173 G CA -0.588 44.597 45.100 0.143 0.000 0.765 173 G HN 1.853 nan 8.290 nan 0.000 0.649 174 G N 0.235 109.149 108.800 0.190 0.000 2.697 174 G HA2 0.338 4.299 3.960 0.002 0.000 0.686 174 G HA3 0.338 4.299 3.960 0.002 0.000 0.686 174 G C -0.203 174.832 174.900 0.226 0.000 1.179 174 G CA 0.077 45.319 45.100 0.236 0.000 0.765 174 G HN 1.122 nan 8.290 nan 0.000 0.649 175 R N -0.023 120.574 120.500 0.162 0.000 2.539 175 R HA 0.434 4.775 4.340 0.002 0.000 0.275 175 R C 0.804 177.139 176.300 0.058 0.000 1.077 175 R CA -0.754 55.394 56.100 0.079 0.000 1.097 175 R CB 0.939 31.290 30.300 0.085 0.000 1.018 175 R HN 0.658 nan 8.270 nan 0.000 0.483 176 L N 2.511 123.661 121.223 -0.121 0.000 2.490 176 L HA -0.027 4.315 4.340 0.002 0.000 0.274 176 L C 0.852 177.800 176.870 0.130 0.000 1.201 176 L CA 1.070 55.801 54.840 -0.182 0.000 0.869 176 L CB 0.891 42.908 42.059 -0.071 0.000 1.123 176 L HN 0.882 nan 8.230 nan 0.000 0.484 177 T N 2.038 116.765 114.554 0.288 0.000 3.166 177 T HA 0.154 4.505 4.350 0.002 0.000 0.182 177 T C 0.387 175.205 174.700 0.197 0.000 0.810 177 T CA 0.108 62.351 62.100 0.239 0.000 1.441 177 T CB -0.819 68.206 68.868 0.263 0.000 2.201 177 T HN 0.423 nan 8.240 nan 0.000 0.414 178 Y N 3.671 124.056 120.300 0.143 0.000 2.811 178 Y HA 0.349 4.901 4.550 0.003 0.000 0.334 178 Y C 0.072 175.946 175.900 -0.043 0.000 1.247 178 Y CA 0.300 58.425 58.100 0.041 0.000 1.526 178 Y CB 0.239 38.733 38.460 0.057 0.000 1.284 178 Y HN 0.770 nan 8.280 nan 0.000 0.586 179 S N 3.468 118.398 115.700 -1.283 0.000 2.607 179 S HA 0.416 4.887 4.470 0.002 0.000 0.273 179 S C -1.154 172.211 174.600 -2.059 0.000 1.148 179 S CA -1.062 56.105 58.200 -1.722 0.000 0.833 179 S CB 1.833 64.483 63.200 -0.916 0.000 1.130 179 S HN 0.712 nan 8.310 nan 0.000 0.470 180 N N -0.025 117.078 118.700 -2.662 0.000 2.646 180 N HA 0.306 5.047 4.740 0.002 0.000 0.296 180 N C -1.829 172.974 175.510 -1.178 0.000 1.886 180 N CA -0.460 51.609 53.050 -1.635 0.000 0.855 180 N CB 0.134 37.791 38.487 -1.385 0.000 1.336 180 N HN 0.719 nan 8.380 nan 0.000 0.496 181 W N 1.915 122.812 121.300 -0.671 0.000 2.223 181 W HA 0.199 4.860 4.660 0.003 0.000 0.334 181 W C 1.011 177.411 176.519 -0.197 0.000 1.334 181 W CA -0.460 56.710 57.345 -0.292 0.000 1.246 181 W CB 0.685 30.009 29.460 -0.226 0.000 1.184 181 W HN -0.121 nan 8.180 nan 0.000 0.563 182 K N 2.471 122.985 120.400 0.189 0.000 2.276 182 K HA 0.036 4.357 4.320 0.002 0.000 0.259 182 K C 0.389 177.030 176.600 0.068 0.000 1.001 182 K CA -0.640 55.698 56.287 0.085 0.000 0.927 182 K CB 0.397 32.948 32.500 0.085 0.000 0.969 182 K HN 0.331 nan 8.250 nan 0.000 0.490 183 K N 1.834 122.248 120.400 0.023 0.000 2.489 183 K HA -0.165 4.156 4.320 0.002 0.000 0.278 183 K C -0.603 175.991 176.600 -0.010 0.000 1.000 183 K CA 0.652 56.939 56.287 0.000 0.000 1.012 183 K CB 0.220 32.716 32.500 -0.007 0.000 0.903 183 K HN 0.597 nan 8.250 nan 0.000 0.485 184 D N 1.416 121.794 120.400 -0.037 0.000 3.090 184 D HA -0.137 4.504 4.640 0.002 0.000 0.215 184 D C -0.800 175.448 176.300 -0.087 0.000 1.140 184 D CA 1.136 55.102 54.000 -0.057 0.000 0.937 184 D CB -0.386 40.393 40.800 -0.035 0.000 1.108 184 D HN 0.598 nan 8.370 nan 0.000 0.420 185 E N 0.097 120.229 120.200 -0.113 0.000 2.277 185 E HA 0.442 4.793 4.350 0.002 0.000 0.266 185 E C -2.268 173.974 176.600 -0.595 0.000 0.901 185 E CA -1.552 54.722 56.400 -0.209 0.000 0.782 185 E CB 2.209 31.922 29.700 0.021 0.000 1.228 185 E HN -0.006 nan 8.360 nan 0.000 0.424 186 P HA 0.149 nan 4.420 nan 0.000 0.274 186 P C -0.048 177.064 177.300 -0.315 0.000 1.231 186 P CA -0.176 62.486 63.100 -0.731 0.000 0.790 186 P CB 0.804 31.898 31.700 -1.010 0.000 0.951 187 N N -0.141 118.468 118.700 -0.151 0.000 2.118 187 N HA -0.007 4.734 4.740 0.002 0.000 0.226 187 N C -0.009 175.479 175.510 -0.038 0.000 1.305 187 N CA -0.185 52.814 53.050 -0.085 0.000 0.890 187 N CB -0.860 37.589 38.487 -0.063 0.000 1.118 187 N HN 0.270 nan 8.380 nan 0.000 0.511 188 D N 0.704 121.099 120.400 -0.009 0.000 2.720 188 D HA -0.178 4.463 4.640 0.002 0.000 0.229 188 D C -0.071 176.230 176.300 0.002 0.000 1.198 188 D CA 0.842 54.848 54.000 0.010 0.000 0.639 188 D CB -1.035 39.760 40.800 -0.008 0.000 1.003 188 D HN 0.422 nan 8.370 nan 0.000 0.411 189 V N -1.532 118.387 119.914 0.009 0.000 3.096 189 V HA 0.722 4.843 4.120 0.002 0.000 0.306 189 V C 1.842 177.944 176.094 0.012 0.000 1.088 189 V CA 0.206 62.510 62.300 0.007 0.000 1.129 189 V CB 1.069 32.899 31.823 0.011 0.000 1.014 189 V HN 0.891 nan 8.190 nan 0.000 0.486 190 G N 3.572 112.377 108.800 0.008 0.000 2.550 190 G HA2 -0.298 3.663 3.960 0.002 0.000 0.277 190 G HA3 -0.298 3.663 3.960 0.002 0.000 0.277 190 G C 0.952 175.855 174.900 0.006 0.000 1.190 190 G CA 1.212 46.318 45.100 0.009 0.000 0.971 190 G HN 2.386 nan 8.290 nan 0.000 0.559 191 S N 0.700 116.406 115.700 0.009 0.000 2.595 191 S HA 0.442 4.913 4.470 0.002 0.000 0.235 191 S C 1.484 176.086 174.600 0.003 0.000 0.974 191 S CA 1.173 59.376 58.200 0.005 0.000 0.942 191 S CB -0.312 62.893 63.200 0.008 0.000 0.766 191 S HN 2.725 nan 8.310 nan 0.000 0.536 192 G N -0.051 108.753 108.800 0.007 0.000 2.375 192 G HA2 0.211 4.172 3.960 0.002 0.000 0.663 192 G HA3 0.211 4.172 3.960 0.002 0.000 0.663 192 G C -1.726 173.187 174.900 0.021 0.000 1.391 192 G CA -1.096 44.007 45.100 0.005 0.000 0.949 192 G HN 0.250 nan 8.290 nan 0.000 0.646 193 E N 0.251 120.468 120.200 0.028 0.000 2.265 193 E HA 0.438 4.789 4.350 0.002 0.000 0.262 193 E C -0.959 175.679 176.600 0.064 0.000 0.889 193 E CA -0.758 55.678 56.400 0.061 0.000 0.789 193 E CB 1.937 31.687 29.700 0.084 0.000 1.221 193 E HN 0.343 nan 8.360 nan 0.000 0.414 194 D N 1.025 121.441 120.400 0.028 0.000 2.469 194 D HA 0.136 4.777 4.640 0.002 0.000 0.213 194 D C -0.109 176.179 176.300 -0.020 0.000 1.135 194 D CA 0.149 54.126 54.000 -0.038 0.000 0.834 194 D CB 0.433 41.170 40.800 -0.105 0.000 1.009 194 D HN 0.234 nan 8.370 nan 0.000 0.507 195 c N -0.060 118.549 118.600 0.014 0.000 2.531 195 c HA 0.762 5.333 4.570 0.002 0.000 0.369 195 c C 0.019 174.173 174.090 0.105 0.000 1.258 195 c CA -0.612 55.663 56.329 -0.089 0.000 1.876 195 c CB 2.128 44.492 42.510 -0.243 0.000 2.256 195 c HN -0.087 nan 8.230 nan 0.000 0.510 196 V N 1.217 121.142 119.914 0.017 0.000 2.760 196 V HA 0.645 4.766 4.120 0.002 0.000 0.309 196 V C -0.218 175.787 176.094 -0.149 0.000 1.077 196 V CA -0.301 61.969 62.300 -0.050 0.000 0.910 196 V CB 2.141 33.816 31.823 -0.245 0.000 1.008 196 V HN 1.042 nan 8.190 nan 0.000 0.424 197 T N 1.965 116.368 114.554 -0.252 0.000 2.863 197 T HA 0.729 5.080 4.350 0.002 0.000 0.285 197 T C -0.511 174.000 174.700 -0.315 0.000 1.009 197 T CA -0.497 61.374 62.100 -0.383 0.000 0.989 197 T CB 1.938 70.418 68.868 -0.647 0.000 1.004 197 T HN 0.630 nan 8.240 nan 0.000 0.455 198 I N 4.339 124.730 120.570 -0.298 0.000 2.395 198 I HA 0.503 4.674 4.170 0.002 0.000 0.289 198 I C 0.325 176.395 176.117 -0.078 0.000 1.023 198 I CA -0.506 60.705 61.300 -0.148 0.000 1.350 198 I CB 0.462 38.383 38.000 -0.132 0.000 1.409 198 I HN 0.772 nan 8.210 nan 0.000 0.507 199 V N 3.692 123.605 119.914 -0.001 0.000 6.652 199 V HA 0.505 4.626 4.120 0.002 0.000 0.274 199 V C -0.302 175.804 176.094 0.020 0.000 1.662 199 V CA -0.495 61.802 62.300 -0.005 0.000 0.592 199 V CB -0.113 31.709 31.823 -0.002 0.000 1.533 199 V HN 0.574 nan 8.190 nan 0.000 0.374 200 D N 1.417 121.831 120.400 0.023 0.000 2.425 200 D HA 0.266 4.907 4.640 0.002 0.000 0.247 200 D C 0.237 176.551 176.300 0.024 0.000 1.147 200 D CA 1.200 55.213 54.000 0.022 0.000 0.879 200 D CB 0.103 40.914 40.800 0.019 0.000 1.179 200 D HN 0.728 nan 8.370 nan 0.000 0.456 201 N N 1.335 120.047 118.700 0.020 0.000 2.828 201 N HA -0.200 4.541 4.740 0.002 0.000 0.248 201 N C 1.021 176.545 175.510 0.024 0.000 1.044 201 N CA 1.300 54.360 53.050 0.017 0.000 0.851 201 N CB -1.237 37.255 38.487 0.010 0.000 1.136 201 N HN 0.726 nan 8.380 nan 0.000 0.572 202 G N -1.724 107.100 108.800 0.040 0.000 2.184 202 G HA2 -0.340 3.621 3.960 0.002 0.000 0.264 202 G HA3 -0.340 3.621 3.960 0.002 0.000 0.264 202 G C 0.161 175.128 174.900 0.112 0.000 0.975 202 G CA 0.577 45.719 45.100 0.071 0.000 0.642 202 G HN 0.445 nan 8.290 nan 0.000 0.536 203 L N -0.871 120.393 121.223 0.068 0.000 2.476 203 L HA 0.554 4.895 4.340 0.002 0.000 0.255 203 L C 0.774 177.780 176.870 0.226 0.000 1.218 203 L CA -0.723 54.137 54.840 0.034 0.000 0.819 203 L CB 0.268 42.333 42.059 0.009 0.000 1.119 203 L HN 0.129 nan 8.230 nan 0.000 0.485 204 W N 0.433 121.645 121.300 -0.147 0.000 2.639 204 W HA 0.453 5.114 4.660 0.001 0.000 0.347 204 W C -0.269 176.288 176.519 0.064 0.000 1.067 204 W CA -0.997 56.233 57.345 -0.191 0.000 1.218 204 W CB 0.788 29.870 29.460 -0.630 0.000 1.393 204 W HN 0.298 nan 8.180 nan 0.000 0.557 205 N N 1.466 120.341 118.700 0.292 0.000 2.287 205 N HA 0.193 4.935 4.740 0.002 0.000 0.289 205 N C -1.507 174.158 175.510 0.258 0.000 1.066 205 N CA -0.483 52.735 53.050 0.280 0.000 0.841 205 N CB 1.361 39.914 38.487 0.110 0.000 1.599 205 N HN 0.328 nan 8.380 nan 0.000 0.476 206 D N 2.362 122.924 120.400 0.270 0.000 2.302 206 D HA 0.415 5.056 4.640 0.002 0.000 0.248 206 D C -0.287 176.089 176.300 0.126 0.000 1.094 206 D CA -0.093 54.040 54.000 0.221 0.000 0.897 206 D CB 1.284 42.230 40.800 0.242 0.000 1.200 206 D HN 0.464 nan 8.370 nan 0.000 0.429 207 I N -0.169 120.474 120.570 0.121 0.000 3.191 207 I HA 0.264 4.435 4.170 0.002 0.000 0.313 207 I C -0.642 175.567 176.117 0.154 0.000 1.193 207 I CA -0.750 60.615 61.300 0.109 0.000 0.968 207 I CB 2.262 40.286 38.000 0.041 0.000 1.262 207 I HN 0.437 nan 8.210 nan 0.000 0.456 208 S N 2.146 117.941 115.700 0.158 0.000 2.549 208 S HA 0.057 4.528 4.470 0.002 0.000 0.283 208 S C 1.115 175.858 174.600 0.238 0.000 1.320 208 S CA -0.214 58.077 58.200 0.152 0.000 1.058 208 S CB 0.249 63.527 63.200 0.129 0.000 0.882 208 S HN 0.738 nan 8.310 nan 0.000 0.498 209 c N 4.059 122.740 118.600 0.135 0.000 2.437 209 c HA 0.025 4.596 4.570 0.002 0.000 0.283 209 c C 2.369 176.561 174.090 0.170 0.000 1.424 209 c CA 0.127 56.500 56.329 0.073 0.000 1.782 209 c CB -1.471 41.021 42.510 -0.030 0.000 1.833 209 c HN 0.862 nan 8.230 nan 0.000 0.532 210 Q N 0.771 120.677 119.800 0.176 0.000 2.432 210 Q HA 0.308 4.649 4.340 0.002 0.000 0.205 210 Q C 1.021 177.147 176.000 0.209 0.000 0.945 210 Q CA 0.343 56.241 55.803 0.158 0.000 0.924 210 Q CB -0.178 28.620 28.738 0.100 0.000 1.016 210 Q HN 0.682 nan 8.270 nan 0.000 0.503 211 A N -0.086 122.917 122.820 0.304 0.000 2.332 211 A HA 0.491 4.812 4.320 0.002 0.000 0.258 211 A C -0.090 177.674 177.584 0.300 0.000 1.087 211 A CA -0.388 51.794 52.037 0.243 0.000 0.802 211 A CB 0.638 19.791 19.000 0.256 0.000 1.042 211 A HN 0.127 nan 8.150 nan 0.000 0.489 212 S N 1.336 117.046 115.700 0.017 0.000 2.457 212 S HA 0.546 5.017 4.470 0.002 0.000 0.289 212 S C -0.452 173.913 174.600 -0.391 0.000 1.163 212 S CA -0.397 57.804 58.200 0.001 0.000 1.078 212 S CB 0.120 63.311 63.200 -0.015 0.000 0.987 212 S HN 0.692 nan 8.310 nan 0.000 0.482 213 H N 0.479 119.529 119.070 -0.033 0.000 2.949 213 H HA 0.330 4.887 4.556 0.002 0.000 0.356 213 H C -0.261 175.045 175.328 -0.036 0.000 1.212 213 H CA -0.643 55.261 56.048 -0.239 0.000 1.136 213 H CB 1.365 30.622 29.762 -0.841 0.000 1.869 213 H HN 0.397 nan 8.280 nan 0.000 0.556 214 T N 1.393 115.999 114.554 0.086 0.000 2.902 214 T HA 0.221 4.572 4.350 0.002 0.000 0.301 214 T C 0.444 175.226 174.700 0.138 0.000 1.012 214 T CA -0.209 61.952 62.100 0.102 0.000 1.151 214 T CB 0.100 69.021 68.868 0.089 0.000 0.946 214 T HN 0.544 nan 8.240 nan 0.000 0.542 215 A N 3.944 126.841 122.820 0.128 0.000 2.350 215 A HA 0.544 4.865 4.320 0.002 0.000 0.293 215 A C -0.159 177.467 177.584 0.070 0.000 1.231 215 A CA -0.542 51.567 52.037 0.120 0.000 0.883 215 A CB 0.100 19.155 19.000 0.091 0.000 1.133 215 A HN 0.687 nan 8.150 nan 0.000 0.533 216 V N 2.969 122.926 119.914 0.072 0.000 2.483 216 V HA 0.317 4.438 4.120 0.002 0.000 0.297 216 V C -0.144 175.976 176.094 0.044 0.000 1.027 216 V CA -0.649 61.684 62.300 0.055 0.000 0.855 216 V CB 1.167 33.007 31.823 0.029 0.000 0.995 216 V HN 1.002 nan 8.190 nan 0.000 0.424 217 c N 3.945 122.570 118.600 0.042 0.000 2.397 217 c HA 0.779 5.350 4.570 0.002 0.000 0.343 217 c C 0.203 174.197 174.090 -0.160 0.000 1.188 217 c CA -0.677 55.583 56.329 -0.115 0.000 1.992 217 c CB 1.153 43.549 42.510 -0.190 0.000 2.358 217 c HN 1.029 nan 8.230 nan 0.000 0.518 218 E N 0.634 120.583 120.200 -0.419 0.000 2.256 218 E HA 0.761 5.112 4.350 0.002 0.000 0.267 218 E C -1.811 174.176 176.600 -1.022 0.000 0.892 218 E CA -0.404 55.742 56.400 -0.425 0.000 0.775 218 E CB 1.284 30.981 29.700 -0.005 0.000 1.207 218 E HN 0.495 nan 8.360 nan 0.000 0.420 219 F N 0.828 120.404 119.950 -0.622 0.000 2.563 219 F HA 0.431 4.959 4.527 0.001 0.000 0.316 219 F C -2.212 173.352 175.800 -0.393 0.000 1.076 219 F CA -2.538 55.122 58.000 -0.566 0.000 0.921 219 F CB 1.857 40.281 39.000 -0.961 0.000 1.209 219 F HN 0.341 nan 8.300 nan 0.000 0.462 220 P HA 0.061 nan 4.420 nan 0.000 0.267 220 P C -0.640 176.697 177.300 0.063 0.000 1.195 220 P CA 0.121 63.221 63.100 0.001 0.000 0.773 220 P CB 0.459 32.179 31.700 0.035 0.000 0.837 221 A N 0.000 122.841 122.820 0.035 0.000 2.254 221 A HA 0.000 4.321 4.320 0.002 0.000 0.244 221 A CA 0.000 52.073 52.037 0.060 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