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 1bcj_1_3 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TVAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVH IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 1.759 122.328 120.570 -0.001 0.000 2.087 74 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 74 I C 2.210 178.326 176.117 -0.002 0.000 1.054 74 I CA 2.518 63.817 61.300 -0.001 0.000 1.311 74 I CB -1.662 36.337 38.000 -0.001 0.000 1.024 74 I HN 0.565 nan 8.210 nan 0.000 0.402 75 E N 0.215 120.414 120.200 -0.001 0.000 2.150 75 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 75 E C 2.343 178.941 176.600 -0.002 0.000 0.985 75 E CA 0.945 57.344 56.400 -0.002 0.000 0.814 75 E CB -0.056 29.643 29.700 -0.001 0.000 0.752 75 E HN 0.292 nan 8.360 nan 0.000 0.466 76 V N 1.454 121.367 119.914 -0.002 0.000 2.358 76 V HA -0.243 3.876 4.120 -0.000 0.000 0.246 76 V C 2.071 178.164 176.094 -0.002 0.000 1.047 76 V CA 1.663 63.962 62.300 -0.002 0.000 1.035 76 V CB -0.333 31.489 31.823 -0.002 0.000 0.658 76 V HN 0.174 nan 8.190 nan 0.000 0.452 77 K N -0.441 119.958 120.400 -0.002 0.000 2.097 77 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 77 K C 2.085 178.684 176.600 -0.002 0.000 1.049 77 K CA 1.288 57.573 56.287 -0.002 0.000 0.933 77 K CB -0.321 32.177 32.500 -0.002 0.000 0.717 77 K HN 0.238 nan 8.250 nan 0.000 0.442 78 L N 0.944 122.166 121.223 -0.002 0.000 2.056 78 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 78 L C 2.188 179.056 176.870 -0.002 0.000 1.078 78 L CA 1.622 56.460 54.840 -0.002 0.000 0.749 78 L CB -0.651 41.407 42.059 -0.002 0.000 0.901 78 L HN 0.098 nan 8.230 nan 0.000 0.433 79 A N -0.489 122.329 122.820 -0.002 0.000 1.902 79 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 79 A C 2.178 179.761 177.584 -0.003 0.000 1.181 79 A CA 1.891 53.926 52.037 -0.002 0.000 0.623 79 A CB -0.990 18.009 19.000 -0.002 0.000 0.818 79 A HN 0.609 nan 8.150 nan 0.000 0.443 80 N N -0.396 118.303 118.700 -0.003 0.000 2.120 80 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 80 N C 1.730 177.238 175.510 -0.003 0.000 1.024 80 N CA 2.147 55.195 53.050 -0.003 0.000 0.852 80 N CB -0.357 38.129 38.487 -0.003 0.000 1.003 80 N HN 0.510 nan 8.380 nan 0.000 0.424 81 M N 0.034 119.632 119.600 -0.003 0.000 2.279 81 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 81 M C 1.638 177.936 176.300 -0.003 0.000 1.062 81 M CA 1.234 56.532 55.300 -0.003 0.000 1.099 81 M CB -0.240 32.359 32.600 -0.003 0.000 1.394 81 M HN 0.274 nan 8.290 nan 0.000 0.426 82 E N 0.562 120.760 120.200 -0.003 0.000 2.072 82 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 82 E C 2.155 178.753 176.600 -0.004 0.000 0.985 82 E CA 1.279 57.677 56.400 -0.003 0.000 0.801 82 E CB -0.159 29.540 29.700 -0.003 0.000 0.750 82 E HN 0.523 nan 8.360 nan 0.000 0.452 83 A N 1.701 124.518 122.820 -0.004 0.000 1.930 83 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 83 A C 2.012 179.593 177.584 -0.005 0.000 1.175 83 A CA 1.139 53.173 52.037 -0.004 0.000 0.627 83 A CB -0.226 18.772 19.000 -0.004 0.000 0.815 83 A HN 0.069 nan 8.150 nan 0.000 0.443 84 E N -0.000 120.197 120.200 -0.005 0.000 2.072 84 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 84 E C 2.015 178.612 176.600 -0.005 0.000 0.985 84 E CA 1.093 57.490 56.400 -0.005 0.000 0.801 84 E CB -0.369 29.328 29.700 -0.005 0.000 0.750 84 E HN 0.729 nan 8.360 nan 0.000 0.452 85 I N 1.796 122.363 120.570 -0.005 0.000 2.202 85 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 85 I C 2.026 178.140 176.117 -0.005 0.000 1.091 85 I CA 0.839 62.136 61.300 -0.005 0.000 1.368 85 I CB -0.336 37.662 38.000 -0.004 0.000 1.058 85 I HN 0.033 nan 8.210 nan 0.000 0.410 86 N N 0.391 119.088 118.700 -0.005 0.000 2.166 86 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 86 N C 1.825 177.331 175.510 -0.006 0.000 1.019 86 N CA 1.738 54.785 53.050 -0.005 0.000 0.856 86 N CB -0.565 37.919 38.487 -0.005 0.000 0.993 86 N HN 0.330 nan 8.380 nan 0.000 0.426 87 T N 1.908 116.458 114.554 -0.007 0.000 2.777 87 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 87 T C 2.137 176.832 174.700 -0.009 0.000 1.040 87 T CA 0.534 62.629 62.100 -0.008 0.000 1.141 87 T CB -0.115 68.748 68.868 -0.008 0.000 0.868 87 T HN 0.146 nan 8.240 nan 0.000 0.444 88 L N 0.361 121.580 121.223 -0.008 0.000 2.093 88 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 88 L C 2.617 179.482 176.870 -0.008 0.000 1.085 88 L CA 1.267 56.102 54.840 -0.008 0.000 0.755 88 L CB -0.401 41.654 42.059 -0.008 0.000 0.904 88 L HN 0.227 nan 8.230 nan 0.000 0.435 89 K N -0.419 119.977 120.400 -0.007 0.000 2.057 89 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 89 K C 2.277 178.872 176.600 -0.008 0.000 1.049 89 K CA 1.598 57.882 56.287 -0.006 0.000 0.931 89 K CB -0.129 32.368 32.500 -0.005 0.000 0.714 89 K HN 0.155 nan 8.250 nan 0.000 0.440 90 S N 1.088 116.783 115.700 -0.009 0.000 2.383 90 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 90 S C 1.704 176.296 174.600 -0.013 0.000 1.026 90 S CA 1.116 59.309 58.200 -0.011 0.000 0.981 90 S CB -0.023 63.170 63.200 -0.012 0.000 0.818 90 S HN 0.262 nan 8.310 nan 0.000 0.472 91 K N 0.669 121.061 120.400 -0.013 0.000 2.097 91 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 91 K C 2.042 178.633 176.600 -0.014 0.000 1.050 91 K CA 0.850 57.129 56.287 -0.015 0.000 0.938 91 K CB -0.314 32.178 32.500 -0.014 0.000 0.718 91 K HN 0.183 nan 8.250 nan 0.000 0.442 92 L N 1.994 123.210 121.223 -0.013 0.000 2.141 92 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 92 L C 1.742 178.606 176.870 -0.010 0.000 1.094 92 L CA 1.730 56.562 54.840 -0.013 0.000 0.763 92 L CB -0.229 41.823 42.059 -0.012 0.000 0.908 92 L HN 0.121 nan 8.230 nan 0.000 0.437 93 E N -0.793 119.402 120.200 -0.009 0.000 2.106 93 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 93 E C 2.082 178.675 176.600 -0.011 0.000 0.984 93 E CA 1.298 57.694 56.400 -0.007 0.000 0.806 93 E CB -0.273 29.422 29.700 -0.008 0.000 0.750 93 E HN 0.407 nan 8.360 nan 0.000 0.458 94 L N 0.949 122.162 121.223 -0.017 0.000 2.056 94 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 94 L C 2.189 179.049 176.870 -0.015 0.000 1.078 94 L CA 1.875 56.701 54.840 -0.024 0.000 0.749 94 L CB -0.689 41.353 42.059 -0.028 0.000 0.901 94 L HN 0.003 nan 8.230 nan 0.000 0.433 95 T N -0.215 114.333 114.554 -0.010 0.000 2.746 95 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 95 T C 1.732 176.445 174.700 0.021 0.000 1.039 95 T CA 1.973 64.073 62.100 -0.000 0.000 1.142 95 T CB -0.479 68.380 68.868 -0.015 0.000 0.866 95 T HN 0.512 nan 8.240 nan 0.000 0.444 96 N N 0.408 119.117 118.700 0.014 0.000 2.120 96 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 96 N C 2.012 177.544 175.510 0.037 0.000 1.024 96 N CA 0.913 53.984 53.050 0.034 0.000 0.852 96 N CB -0.018 38.478 38.487 0.016 0.000 1.003 96 N HN 0.367 nan 8.380 nan 0.000 0.424 97 K N 0.643 121.047 120.400 0.006 0.000 2.026 97 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 97 K C 2.011 178.612 176.600 0.001 0.000 1.048 97 K CA 0.876 57.153 56.287 -0.017 0.000 0.929 97 K CB -0.251 32.225 32.500 -0.040 0.000 0.713 97 K HN 0.100 nan 8.250 nan 0.000 0.439 98 L N 0.892 122.125 121.223 0.017 0.000 2.083 98 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 98 L C 2.281 179.233 176.870 0.137 0.000 1.083 98 L CA 1.830 56.708 54.840 0.063 0.000 0.752 98 L CB -0.663 41.419 42.059 0.040 0.000 0.899 98 L HN 0.296 nan 8.230 nan 0.000 0.433 99 H N -0.743 118.328 119.070 0.002 0.000 2.353 99 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 99 H C 1.949 177.233 175.328 -0.072 0.000 1.090 99 H CA 1.237 57.275 56.048 -0.016 0.000 1.327 99 H CB 0.368 30.113 29.762 -0.028 0.000 1.383 99 H HN 0.494 nan 8.280 nan 0.000 0.508 100 A N 0.876 123.575 122.820 -0.202 0.000 1.902 100 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 100 A C 2.290 179.594 177.584 -0.468 0.000 1.181 100 A CA 1.316 53.027 52.037 -0.544 0.000 0.623 100 A CB -1.195 17.483 19.000 -0.537 0.000 0.818 100 A HN 0.536 nan 8.150 nan 0.000 0.443 101 F N 2.175 121.921 119.950 -0.340 0.000 2.095 101 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 101 F C 2.724 178.399 175.800 -0.208 0.000 1.104 101 F CA 2.212 60.067 58.000 -0.242 0.000 1.232 101 F CB -0.375 38.536 39.000 -0.148 0.000 0.987 101 F HN 0.313 nan 8.300 nan 0.000 0.475 102 S N -0.119 115.497 115.700 -0.139 0.000 2.447 102 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 102 S C 1.756 176.198 174.600 -0.262 0.000 1.006 102 S CA 1.185 59.265 58.200 -0.200 0.000 0.957 102 S CB -0.787 62.398 63.200 -0.025 0.000 0.773 102 S HN 0.527 nan 8.310 nan 0.000 0.507 103 M N 1.048 120.443 119.600 -0.342 0.000 2.628 103 M HA 0.269 4.749 4.480 -0.000 0.000 0.232 103 M C 1.497 177.687 176.300 -0.182 0.000 1.128 103 M CA 0.548 55.698 55.300 -0.250 0.000 1.040 103 M CB -0.005 32.441 32.600 -0.256 0.000 1.608 103 M HN 0.616 nan 8.290 nan 0.000 0.507 104 G N 1.318 109.947 108.800 -0.285 0.000 2.157 104 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.239 104 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.239 104 G C 0.133 174.898 174.900 -0.224 0.000 0.982 104 G CA -0.207 44.758 45.100 -0.225 0.000 0.650 104 G HN 0.474 nan 8.290 nan 0.000 0.527 105 K N 1.088 121.245 120.400 -0.405 0.000 2.436 105 K HA 0.242 4.562 4.320 -0.000 0.000 0.282 105 K C 0.303 176.793 176.600 -0.184 0.000 1.044 105 K CA 0.016 56.063 56.287 -0.400 0.000 1.028 105 K CB 0.252 32.229 32.500 -0.872 0.000 0.919 105 K HN 0.023 nan 8.250 nan 0.000 0.474 106 K N 2.136 122.490 120.400 -0.076 0.000 2.098 106 K HA 0.139 4.459 4.320 -0.000 0.000 0.261 106 K C -0.190 176.406 176.600 -0.006 0.000 0.987 106 K CA -0.432 55.840 56.287 -0.026 0.000 0.916 106 K CB 1.430 33.929 32.500 -0.001 0.000 1.039 106 K HN 0.546 nan 8.250 nan 0.000 0.455 107 S N 0.546 116.254 115.700 0.013 0.000 2.563 107 S HA 0.113 4.583 4.470 -0.000 0.000 0.294 107 S C 1.270 175.877 174.600 0.012 0.000 1.279 107 S CA 0.947 59.156 58.200 0.015 0.000 1.069 107 S CB -0.121 63.091 63.200 0.020 0.000 0.828 107 S HN 0.815 nan 8.310 nan 0.000 0.497 108 G N 2.818 111.625 108.800 0.012 0.000 2.200 108 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.268 108 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.268 108 G C -0.052 174.859 174.900 0.017 0.000 0.986 108 G CA 0.744 45.852 45.100 0.014 0.000 0.677 108 G HN 0.612 nan 8.290 nan 0.000 0.532 109 K N 0.245 120.657 120.400 0.021 0.000 2.267 109 K HA 0.471 4.791 4.320 -0.000 0.000 0.246 109 K C 0.631 177.251 176.600 0.033 0.000 0.954 109 K CA -0.938 55.361 56.287 0.021 0.000 0.824 109 K CB 1.613 34.127 32.500 0.023 0.000 1.167 109 K HN 0.292 nan 8.250 nan 0.000 0.431 110 K N 1.563 121.952 120.400 -0.019 0.000 2.180 110 K HA 0.218 4.538 4.320 -0.000 0.000 0.251 110 K C -0.556 175.943 176.600 -0.169 0.000 1.014 110 K CA -0.112 56.121 56.287 -0.090 0.000 0.913 110 K CB 0.317 32.680 32.500 -0.228 0.000 1.008 110 K HN 0.506 nan 8.250 nan 0.000 0.490 111 F N -1.274 118.390 119.950 -0.478 0.000 2.613 111 F HA 0.663 5.190 4.527 0.000 0.000 0.314 111 F C -1.661 173.759 175.800 -0.635 0.000 1.075 111 F CA -1.703 55.990 58.000 -0.512 0.000 0.945 111 F CB 0.955 39.853 39.000 -0.170 0.000 1.310 111 F HN 0.306 nan 8.300 nan 0.000 0.467 112 F N 1.432 121.441 119.950 0.099 0.000 2.508 112 F HA 0.801 5.328 4.527 -0.000 0.000 0.325 112 F C -0.507 175.344 175.800 0.085 0.000 1.090 112 F CA -1.297 56.698 58.000 -0.008 0.000 0.945 112 F CB 2.116 41.118 39.000 0.003 0.000 1.156 112 F HN 0.443 nan 8.300 nan 0.000 0.463 113 V N 0.870 120.914 119.914 0.217 0.000 2.841 113 V HA 0.762 4.882 4.120 -0.000 0.000 0.310 113 V C -0.529 175.629 176.094 0.106 0.000 1.090 113 V CA -0.660 61.754 62.300 0.191 0.000 0.930 113 V CB 2.107 34.082 31.823 0.253 0.000 1.014 113 V HN 0.855 nan 8.190 nan 0.000 0.425 114 T N 1.202 115.764 114.554 0.013 0.000 2.883 114 T HA 0.400 4.750 4.350 -0.000 0.000 0.301 114 T C -0.013 174.618 174.700 -0.116 0.000 1.158 114 T CA -0.339 61.702 62.100 -0.098 0.000 1.007 114 T CB 1.687 70.385 68.868 -0.284 0.000 1.186 114 T HN 0.881 nan 8.240 nan 0.000 0.499 115 N N 1.354 120.019 118.700 -0.059 0.000 2.203 115 N HA 0.093 4.833 4.740 -0.000 0.000 0.207 115 N C 0.055 175.626 175.510 0.102 0.000 1.130 115 N CA 0.029 53.106 53.050 0.045 0.000 0.861 115 N CB -0.634 37.895 38.487 0.070 0.000 1.005 115 N HN 0.919 nan 8.380 nan 0.000 0.507 116 H N -0.654 118.455 119.070 0.064 0.000 2.839 116 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 116 H C -0.750 174.608 175.328 0.050 0.000 1.224 116 H CA 1.179 57.260 56.048 0.054 0.000 1.144 116 H CB -1.666 28.122 29.762 0.044 0.000 1.372 116 H HN 0.525 nan 8.280 nan 0.000 0.408 117 E N 0.925 121.188 120.200 0.105 0.000 2.179 117 E HA 0.405 4.755 4.350 -0.000 0.000 0.275 117 E C -0.149 176.504 176.600 0.088 0.000 0.945 117 E CA -0.915 55.540 56.400 0.091 0.000 0.792 117 E CB 0.980 30.724 29.700 0.072 0.000 1.125 117 E HN 0.262 nan 8.360 nan 0.000 0.397 118 R N 3.988 124.533 120.500 0.075 0.000 2.368 118 R HA 0.502 4.842 4.340 -0.000 0.000 0.302 118 R C -0.095 176.251 176.300 0.078 0.000 1.002 118 R CA -0.133 56.009 56.100 0.070 0.000 0.929 118 R CB 1.084 31.392 30.300 0.014 0.000 1.073 118 R HN 0.556 nan 8.270 nan 0.000 0.464 119 M N 0.254 119.939 119.600 0.141 0.000 2.732 119 M HA 0.496 4.976 4.480 -0.000 0.000 0.272 119 M C -2.986 173.474 176.300 0.266 0.000 1.203 119 M CA -2.491 52.894 55.300 0.140 0.000 0.841 119 M CB 2.329 34.986 32.600 0.095 0.000 1.685 119 M HN 0.151 nan 8.290 nan 0.000 0.492 120 P HA 0.134 nan 4.420 nan 0.000 0.269 120 P C -0.042 177.275 177.300 0.028 0.000 1.215 120 P CA -0.229 62.977 63.100 0.176 0.000 0.780 120 P CB 0.303 32.048 31.700 0.075 0.000 0.898 121 F N 2.578 122.249 119.950 -0.466 0.000 2.120 121 F HA -0.267 4.260 4.527 0.000 0.000 0.300 121 F C 2.225 177.833 175.800 -0.319 0.000 1.095 121 F CA 2.557 60.119 58.000 -0.730 0.000 1.249 121 F CB -0.843 37.598 39.000 -0.931 0.000 0.995 121 F HN 0.303 nan 8.300 nan 0.000 0.480 122 S N -0.400 115.182 115.700 -0.197 0.000 2.419 122 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 122 S C 1.995 176.464 174.600 -0.218 0.000 1.016 122 S CA 0.894 58.962 58.200 -0.220 0.000 0.974 122 S CB -0.464 62.686 63.200 -0.084 0.000 0.786 122 S HN 0.313 nan 8.310 nan 0.000 0.492 123 K N 1.274 121.582 120.400 -0.153 0.000 2.062 123 K HA 0.147 4.467 4.320 -0.000 0.000 0.205 123 K C 2.279 178.796 176.600 -0.138 0.000 1.051 123 K CA 1.033 57.259 56.287 -0.101 0.000 0.941 123 K CB -1.152 31.329 32.500 -0.032 0.000 0.719 123 K HN 0.388 nan 8.250 nan 0.000 0.440 124 V N 2.118 121.914 119.914 -0.197 0.000 2.295 124 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 124 V C 2.351 178.264 176.094 -0.302 0.000 1.049 124 V CA 1.729 63.906 62.300 -0.204 0.000 1.024 124 V CB -0.399 31.306 31.823 -0.197 0.000 0.648 124 V HN 0.326 nan 8.190 nan 0.000 0.447 125 K N 0.183 120.278 120.400 -0.508 0.000 2.032 125 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 125 K C 2.320 178.776 176.600 -0.239 0.000 1.048 125 K CA 1.575 57.602 56.287 -0.433 0.000 0.927 125 K CB -0.461 31.723 32.500 -0.528 0.000 0.712 125 K HN 0.474 nan 8.250 nan 0.000 0.441 126 A N 1.401 124.104 122.820 -0.194 0.000 1.933 126 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 126 A C 2.078 179.611 177.584 -0.085 0.000 1.175 126 A CA 1.134 53.101 52.037 -0.117 0.000 0.628 126 A CB -0.457 18.488 19.000 -0.092 0.000 0.814 126 A HN 0.235 nan 8.150 nan 0.000 0.444 127 L N -0.143 121.028 121.223 -0.086 0.000 2.027 127 L HA -0.129 4.210 4.340 -0.000 0.000 0.206 127 L C 2.414 179.260 176.870 -0.040 0.000 1.074 127 L CA 2.189 57.002 54.840 -0.046 0.000 0.745 127 L CB -1.076 40.965 42.059 -0.031 0.000 0.898 127 L HN 0.451 nan 8.230 nan 0.000 0.433 128 c N -1.124 117.426 118.600 -0.084 0.000 2.422 128 c HA -0.112 4.458 4.570 -0.000 0.000 0.279 128 c C 3.199 177.235 174.090 -0.090 0.000 1.305 128 c CA 1.096 57.362 56.329 -0.105 0.000 1.757 128 c CB -1.220 41.182 42.510 -0.180 0.000 1.962 128 c HN 0.744 nan 8.230 nan 0.000 0.499 129 S N 0.316 115.964 115.700 -0.086 0.000 2.368 129 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 129 S C 1.955 176.545 174.600 -0.017 0.000 1.029 129 S CA 1.694 59.858 58.200 -0.060 0.000 0.988 129 S CB -0.414 62.746 63.200 -0.067 0.000 0.838 129 S HN 0.736 nan 8.310 nan 0.000 0.462 130 E N 0.094 120.288 120.200 -0.011 0.000 2.204 130 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 130 E C 1.464 178.091 176.600 0.046 0.000 0.990 130 E CA 0.935 57.342 56.400 0.011 0.000 0.821 130 E CB -0.091 29.613 29.700 0.006 0.000 0.750 130 E HN 0.561 nan 8.360 nan 0.000 0.477 131 L N -0.183 121.087 121.223 0.078 0.000 2.592 131 L HA 0.181 4.521 4.340 -0.000 0.000 0.227 131 L C 0.325 177.343 176.870 0.246 0.000 1.127 131 L CA -0.158 54.787 54.840 0.174 0.000 0.884 131 L CB 0.203 42.434 42.059 0.286 0.000 1.065 131 L HN 0.033 nan 8.230 nan 0.000 0.457 132 R N -0.050 120.527 120.500 0.128 0.000 3.776 132 R HA -0.139 4.201 4.340 -0.000 0.000 0.312 132 R C 0.130 176.493 176.300 0.105 0.000 1.181 132 R CA 0.790 56.958 56.100 0.113 0.000 0.836 132 R CB -2.214 28.166 30.300 0.133 0.000 1.324 132 R HN 0.515 nan 8.270 nan 0.000 0.501 133 G N -2.050 106.705 108.800 -0.075 0.000 3.209 133 G HA2 0.755 4.714 3.960 -0.000 0.000 0.236 133 G HA3 0.755 4.714 3.960 -0.000 0.000 0.236 133 G C -0.411 174.278 174.900 -0.353 0.000 1.329 133 G CA 0.209 45.005 45.100 -0.506 0.000 1.015 133 G HN 0.328 nan 8.290 nan 0.000 0.571 134 T N -3.456 110.850 114.554 -0.414 0.000 2.865 134 T HA 0.587 4.937 4.350 -0.000 0.000 0.294 134 T C -0.539 174.030 174.700 -0.218 0.000 1.119 134 T CA -0.621 61.337 62.100 -0.237 0.000 1.007 134 T CB 1.332 70.106 68.868 -0.157 0.000 1.225 134 T HN 0.546 nan 8.240 nan 0.000 0.515 135 V N 1.835 121.671 119.914 -0.130 0.000 2.585 135 V HA 0.467 4.587 4.120 -0.000 0.000 0.296 135 V C 1.382 177.475 176.094 -0.003 0.000 1.035 135 V CA -0.352 61.909 62.300 -0.065 0.000 1.084 135 V CB 0.049 31.861 31.823 -0.017 0.000 0.953 135 V HN 1.264 nan 8.190 nan 0.000 0.483 136 A N 6.942 129.776 122.820 0.024 0.000 2.580 136 A HA 0.286 4.606 4.320 -0.000 0.000 0.244 136 A C -0.150 177.451 177.584 0.029 0.000 1.045 136 A CA 0.547 52.627 52.037 0.072 0.000 0.761 136 A CB -0.470 18.522 19.000 -0.013 0.000 0.962 136 A HN 0.740 nan 8.150 nan 0.000 0.512 137 I N 4.782 125.402 120.570 0.084 0.000 2.468 137 I HA 0.281 4.451 4.170 -0.000 0.000 0.285 137 I C -2.555 173.611 176.117 0.082 0.000 1.039 137 I CA -2.091 59.245 61.300 0.061 0.000 1.074 137 I CB 2.599 40.628 38.000 0.049 0.000 1.228 137 I HN 0.378 nan 8.210 nan 0.000 0.436 138 P HA 0.293 nan 4.420 nan 0.000 0.282 138 P C -0.026 177.416 177.300 0.237 0.000 1.274 138 P CA -0.550 62.643 63.100 0.155 0.000 0.770 138 P CB 0.784 32.678 31.700 0.323 0.000 0.867 139 R N 2.195 122.729 120.500 0.056 0.000 2.334 139 R HA 0.216 4.556 4.340 -0.000 0.000 0.212 139 R C 0.202 176.362 176.300 -0.233 0.000 0.897 139 R CA 0.278 56.392 56.100 0.022 0.000 1.056 139 R CB -0.446 29.841 30.300 -0.021 0.000 1.046 139 R HN 0.655 nan 8.270 nan 0.000 0.513 140 N N -3.073 115.261 118.700 -0.611 0.000 3.227 140 N HA 0.180 4.920 4.740 -0.000 0.000 0.241 140 N C 0.054 174.954 175.510 -1.016 0.000 1.480 140 N CA -0.074 52.327 53.050 -1.082 0.000 0.886 140 N CB 0.207 38.446 38.487 -0.414 0.000 1.406 140 N HN -0.213 nan 8.380 nan 0.000 0.514 141 A N -0.543 121.845 122.820 -0.721 0.000 1.978 141 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 141 A C 1.728 179.245 177.584 -0.112 0.000 1.170 141 A CA 1.739 53.654 52.037 -0.203 0.000 0.636 141 A CB -0.884 18.101 19.000 -0.026 0.000 0.810 141 A HN 0.744 nan 8.150 nan 0.000 0.448 142 E N 0.422 120.548 120.200 -0.124 0.000 2.017 142 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 142 E C 1.877 178.469 176.600 -0.013 0.000 0.997 142 E CA 1.770 58.142 56.400 -0.046 0.000 0.804 142 E CB -0.268 29.410 29.700 -0.037 0.000 0.757 142 E HN 0.770 nan 8.360 nan 0.000 0.448 143 E N 0.200 120.387 120.200 -0.023 0.000 2.106 143 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 143 E C 2.031 178.592 176.600 -0.065 0.000 0.984 143 E CA 0.918 57.348 56.400 0.050 0.000 0.806 143 E CB -0.225 29.538 29.700 0.106 0.000 0.750 143 E HN 0.201 nan 8.360 nan 0.000 0.458 144 N N 1.197 119.871 118.700 -0.043 0.000 2.104 144 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 144 N C 1.701 177.204 175.510 -0.012 0.000 1.024 144 N CA 1.429 54.501 53.050 0.035 0.000 0.853 144 N CB 0.052 38.665 38.487 0.210 0.000 1.008 144 N HN -0.111 nan 8.380 nan 0.000 0.424 145 K N 0.417 120.814 120.400 -0.005 0.000 2.057 145 K HA 0.124 4.444 4.320 -0.000 0.000 0.206 145 K C 1.747 178.338 176.600 -0.016 0.000 1.050 145 K CA 1.312 57.597 56.287 -0.002 0.000 0.935 145 K CB -0.735 31.771 32.500 0.009 0.000 0.715 145 K HN 0.214 nan 8.250 nan 0.000 0.439 146 A N 0.976 123.792 122.820 -0.006 0.000 1.883 146 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 146 A C 2.281 179.825 177.584 -0.066 0.000 1.186 146 A CA 1.937 54.002 52.037 0.047 0.000 0.624 146 A CB -0.786 18.351 19.000 0.228 0.000 0.822 146 A HN 0.360 nan 8.150 nan 0.000 0.444 147 I N -0.767 119.592 120.570 -0.352 0.000 2.179 147 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 147 I C 2.840 178.851 176.117 -0.176 0.000 1.088 147 I CA 1.869 62.894 61.300 -0.459 0.000 1.357 147 I CB -0.429 37.214 38.000 -0.596 0.000 1.051 147 I HN 0.541 nan 8.210 nan 0.000 0.409 148 Q N 1.018 120.751 119.800 -0.113 0.000 2.135 148 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 148 Q C 1.969 177.960 176.000 -0.015 0.000 0.981 148 Q CA 1.708 57.481 55.803 -0.051 0.000 0.856 148 Q CB 0.072 28.796 28.738 -0.025 0.000 0.902 148 Q HN 0.564 nan 8.270 nan 0.000 0.425 149 E N -0.702 119.498 120.200 -0.001 0.000 2.107 149 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 149 E C 2.064 178.698 176.600 0.056 0.000 0.982 149 E CA 1.115 57.533 56.400 0.030 0.000 0.809 149 E CB 0.222 29.945 29.700 0.038 0.000 0.756 149 E HN 0.193 nan 8.360 nan 0.000 0.459 150 V N 1.415 121.362 119.914 0.056 0.000 2.379 150 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 150 V C 2.307 178.440 176.094 0.065 0.000 1.044 150 V CA 1.770 64.120 62.300 0.082 0.000 1.036 150 V CB -0.515 31.374 31.823 0.110 0.000 0.664 150 V HN 0.280 nan 8.190 nan 0.000 0.453 151 A N -1.136 121.696 122.820 0.020 0.000 1.898 151 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 151 A C 1.781 179.437 177.584 0.119 0.000 1.181 151 A CA 1.827 53.873 52.037 0.016 0.000 0.620 151 A CB -0.280 18.707 19.000 -0.022 0.000 0.819 151 A HN 0.560 nan 8.150 nan 0.000 0.442 152 K N -1.931 118.521 120.400 0.087 0.000 3.577 152 K HA -0.219 4.101 4.320 -0.000 0.000 0.300 152 K C 0.474 177.106 176.600 0.054 0.000 1.235 152 K CA 1.621 57.956 56.287 0.080 0.000 1.028 152 K CB -2.266 30.305 32.500 0.118 0.000 1.306 152 K HN 0.809 nan 8.250 nan 0.000 0.432 153 T N -3.192 111.396 114.554 0.058 0.000 2.742 153 T HA 0.566 4.916 4.350 -0.000 0.000 0.282 153 T C 0.081 174.770 174.700 -0.019 0.000 1.025 153 T CA -0.877 61.241 62.100 0.030 0.000 1.020 153 T CB 1.884 70.795 68.868 0.071 0.000 1.317 153 T HN -0.109 nan 8.240 nan 0.000 0.538 154 V N 1.488 121.374 119.914 -0.046 0.000 2.485 154 V HA 0.537 4.657 4.120 -0.000 0.000 0.287 154 V C 0.643 176.666 176.094 -0.119 0.000 1.022 154 V CA 0.173 62.376 62.300 -0.162 0.000 1.067 154 V CB -0.250 31.425 31.823 -0.247 0.000 0.967 154 V HN 1.210 nan 8.190 nan 0.000 0.479 155 A N 5.267 127.990 122.820 -0.161 0.000 2.454 155 A HA 0.854 5.174 4.320 -0.000 0.000 0.302 155 A C -0.864 176.684 177.584 -0.061 0.000 1.079 155 A CA -0.610 51.384 52.037 -0.071 0.000 0.731 155 A CB 0.961 19.948 19.000 -0.023 0.000 1.299 155 A HN 0.517 nan 8.150 nan 0.000 0.413 156 F N 0.422 120.431 119.950 0.098 0.000 2.450 156 F HA 0.499 5.025 4.527 -0.000 0.000 0.339 156 F C 0.520 176.332 175.800 0.021 0.000 1.146 156 F CA 0.269 58.330 58.000 0.102 0.000 1.267 156 F CB 0.677 39.852 39.000 0.291 0.000 1.178 156 F HN 0.334 nan 8.300 nan 0.000 0.585 157 L N 0.736 122.076 121.223 0.194 0.000 2.323 157 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 157 L C 0.810 177.754 176.870 0.123 0.000 1.012 157 L CA -1.030 53.810 54.840 0.001 0.000 0.820 157 L CB 1.751 43.610 42.059 -0.334 0.000 1.334 157 L HN 0.711 nan 8.230 nan 0.000 0.427 158 G N 2.629 111.507 108.800 0.131 0.000 3.353 158 G HA2 0.383 4.343 3.960 -0.000 0.000 0.247 158 G HA3 0.383 4.343 3.960 -0.000 0.000 0.247 158 G C -0.106 174.908 174.900 0.191 0.000 1.025 158 G CA 0.151 45.392 45.100 0.234 0.000 1.863 158 G HN 0.335 nan 8.290 nan 0.000 0.635 159 I N 0.746 121.349 120.570 0.056 0.000 2.569 159 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 159 I C -0.176 175.957 176.117 0.026 0.000 1.088 159 I CA -0.701 60.623 61.300 0.040 0.000 1.047 159 I CB 2.726 40.681 38.000 -0.075 0.000 1.237 159 I HN 0.172 nan 8.210 nan 0.000 0.421 160 T N 0.035 114.625 114.554 0.061 0.000 2.843 160 T HA 0.385 4.734 4.350 -0.000 0.000 0.302 160 T C -0.961 173.604 174.700 -0.224 0.000 1.232 160 T CA -0.719 61.353 62.100 -0.046 0.000 1.009 160 T CB 2.155 70.927 68.868 -0.159 0.000 1.254 160 T HN 0.660 nan 8.240 nan 0.000 0.504 161 D N -0.382 119.690 120.400 -0.548 0.000 2.788 161 D HA 0.180 4.820 4.640 -0.000 0.000 0.289 161 D C 0.577 176.669 176.300 -0.346 0.000 1.340 161 D CA -0.429 53.166 54.000 -0.675 0.000 0.831 161 D CB 0.209 40.163 40.800 -1.410 0.000 1.103 161 D HN 0.762 nan 8.370 nan 0.000 0.476 162 E N -0.115 119.960 120.200 -0.209 0.000 2.152 162 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 162 E C 1.827 178.376 176.600 -0.085 0.000 0.983 162 E CA 0.659 56.989 56.400 -0.117 0.000 0.818 162 E CB 0.470 30.130 29.700 -0.067 0.000 0.758 162 E HN 0.146 nan 8.360 nan 0.000 0.467 163 V N 0.474 120.339 119.914 -0.082 0.000 2.407 163 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 163 V C 0.894 176.953 176.094 -0.059 0.000 1.041 163 V CA 1.245 63.514 62.300 -0.053 0.000 1.040 163 V CB 0.165 31.967 31.823 -0.035 0.000 0.671 163 V HN 0.116 nan 8.190 nan 0.000 0.455 164 T N 0.347 114.848 114.554 -0.087 0.000 3.078 164 T HA 0.270 4.620 4.350 -0.000 0.000 0.328 164 T C -0.688 173.940 174.700 -0.121 0.000 0.987 164 T CA -0.453 61.600 62.100 -0.079 0.000 1.049 164 T CB 1.586 70.422 68.868 -0.054 0.000 1.011 164 T HN 0.287 nan 8.240 nan 0.000 0.463 165 E N 1.826 121.962 120.200 -0.107 0.000 2.765 165 E HA 0.253 4.603 4.350 -0.000 0.000 0.256 165 E C 1.445 177.978 176.600 -0.112 0.000 0.935 165 E CA 1.944 58.271 56.400 -0.122 0.000 0.954 165 E CB -0.340 29.322 29.700 -0.064 0.000 0.908 165 E HN 0.937 nan 8.360 nan 0.000 0.500 166 G N 3.983 112.690 108.800 -0.156 0.000 2.268 166 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.240 166 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.240 166 G C -0.020 174.879 174.900 -0.002 0.000 1.010 166 G CA 0.313 45.387 45.100 -0.044 0.000 0.618 166 G HN 0.541 nan 8.290 nan 0.000 0.516 167 Q N 0.408 120.145 119.800 -0.105 0.000 2.425 167 Q HA 0.576 4.916 4.340 -0.000 0.000 0.254 167 Q C -0.876 175.066 176.000 -0.098 0.000 1.032 167 Q CA -0.643 55.154 55.803 -0.010 0.000 0.798 167 Q CB 0.714 29.445 28.738 -0.011 0.000 1.210 167 Q HN 0.275 nan 8.270 nan 0.000 0.491 168 F N 2.841 122.829 119.950 0.063 0.000 2.467 168 F HA 0.256 4.783 4.527 -0.000 0.000 0.362 168 F C 0.419 176.194 175.800 -0.042 0.000 1.090 168 F CA 0.051 58.085 58.000 0.057 0.000 1.202 168 F CB 0.507 39.628 39.000 0.202 0.000 1.113 168 F HN 0.289 nan 8.300 nan 0.000 0.541 169 M N 3.019 122.634 119.600 0.025 0.000 2.662 169 M HA 0.343 4.823 4.480 -0.000 0.000 0.310 169 M C -0.904 175.362 176.300 -0.055 0.000 1.204 169 M CA -1.116 54.150 55.300 -0.056 0.000 0.891 169 M CB 1.445 34.044 32.600 -0.002 0.000 1.732 169 M HN 0.341 nan 8.290 nan 0.000 0.467 170 Y N 0.291 120.657 120.300 0.109 0.000 2.411 170 Y HA 0.128 4.678 4.550 0.000 0.000 0.333 170 Y C 1.700 177.645 175.900 0.076 0.000 1.186 170 Y CA -0.251 57.903 58.100 0.089 0.000 1.381 170 Y CB 0.186 38.694 38.460 0.080 0.000 1.273 170 Y HN 0.521 nan 8.280 nan 0.000 0.546 171 V N -0.707 119.353 119.914 0.244 0.000 2.828 171 V HA -0.200 3.920 4.120 -0.000 0.000 0.260 171 V C 1.249 177.420 176.094 0.128 0.000 1.101 171 V CA 2.052 64.456 62.300 0.173 0.000 1.123 171 V CB -1.444 30.495 31.823 0.193 0.000 0.704 171 V HN 0.939 nan 8.190 nan 0.000 0.493 172 T N -2.412 112.232 114.554 0.150 0.000 3.122 172 T HA 0.538 4.888 4.350 -0.000 0.000 0.250 172 T C 0.961 175.729 174.700 0.113 0.000 1.067 172 T CA 0.443 62.597 62.100 0.091 0.000 0.966 172 T CB -0.350 68.541 68.868 0.039 0.000 1.002 172 T HN 1.903 nan 8.240 nan 0.000 0.542 173 G N -0.571 108.327 108.800 0.164 0.000 2.788 173 G HA2 0.450 4.410 3.960 -0.000 0.000 0.686 173 G HA3 0.450 4.410 3.960 -0.000 0.000 0.686 173 G C 0.022 175.059 174.900 0.229 0.000 1.147 173 G CA -0.552 44.639 45.100 0.151 0.000 0.755 173 G HN 1.910 nan 8.290 nan 0.000 0.634 174 G N 0.374 109.280 108.800 0.177 0.000 2.663 174 G HA2 0.313 4.273 3.960 -0.000 0.000 0.686 174 G HA3 0.313 4.273 3.960 -0.000 0.000 0.686 174 G C -0.111 174.874 174.900 0.140 0.000 1.246 174 G CA 0.144 45.363 45.100 0.199 0.000 0.795 174 G HN 1.136 nan 8.290 nan 0.000 0.627 175 R N -0.411 120.150 120.500 0.102 0.000 2.615 175 R HA 0.496 4.836 4.340 -0.000 0.000 0.270 175 R C 0.908 177.191 176.300 -0.028 0.000 1.081 175 R CA -0.648 55.466 56.100 0.022 0.000 1.154 175 R CB 0.511 30.849 30.300 0.063 0.000 1.063 175 R HN 0.484 nan 8.270 nan 0.000 0.519 176 L N 1.483 122.635 121.223 -0.119 0.000 2.455 176 L HA 0.024 4.364 4.340 -0.000 0.000 0.272 176 L C 1.520 178.482 176.870 0.154 0.000 1.174 176 L CA 0.279 55.066 54.840 -0.089 0.000 0.869 176 L CB 0.819 42.874 42.059 -0.006 0.000 1.130 176 L HN 0.880 nan 8.230 nan 0.000 0.474 177 T N -0.825 113.924 114.554 0.325 0.000 3.023 177 T HA 0.111 4.461 4.350 -0.000 0.000 0.253 177 T C -0.240 174.627 174.700 0.278 0.000 1.038 177 T CA -0.097 62.163 62.100 0.268 0.000 0.962 177 T CB 0.073 69.106 68.868 0.273 0.000 1.018 177 T HN 0.461 nan 8.240 nan 0.000 0.521 178 Y N 1.710 122.099 120.300 0.149 0.000 2.482 178 Y HA 0.553 5.103 4.550 0.000 0.000 0.334 178 Y C -1.504 174.330 175.900 -0.109 0.000 1.091 178 Y CA -0.995 57.122 58.100 0.028 0.000 1.027 178 Y CB 1.782 40.281 38.460 0.064 0.000 1.306 178 Y HN 0.247 nan 8.280 nan 0.000 0.446 179 S N 3.376 118.276 115.700 -1.334 0.000 2.556 179 S HA 0.501 4.971 4.470 -0.000 0.000 0.271 179 S C -1.530 171.802 174.600 -2.113 0.000 1.135 179 S CA -0.901 56.149 58.200 -1.916 0.000 0.858 179 S CB 1.887 64.432 63.200 -1.092 0.000 1.114 179 S HN 0.727 nan 8.310 nan 0.000 0.468 180 N N 0.277 117.372 118.700 -2.675 0.000 2.622 180 N HA 0.301 5.041 4.740 -0.000 0.000 0.304 180 N C -1.653 173.231 175.510 -1.043 0.000 1.844 180 N CA -0.537 51.584 53.050 -1.549 0.000 0.886 180 N CB 0.132 37.869 38.487 -1.249 0.000 1.366 180 N HN 0.734 nan 8.380 nan 0.000 0.491 181 W N 1.916 122.816 121.300 -0.666 0.000 2.295 181 W HA 0.096 4.756 4.660 0.000 0.000 0.335 181 W C 1.250 177.661 176.519 -0.181 0.000 1.351 181 W CA -0.479 56.702 57.345 -0.273 0.000 1.273 181 W CB 0.597 29.923 29.460 -0.223 0.000 1.214 181 W HN 0.046 nan 8.180 nan 0.000 0.563 182 K N 3.512 124.043 120.400 0.219 0.000 2.180 182 K HA 0.060 4.380 4.320 -0.000 0.000 0.251 182 K C 0.378 177.012 176.600 0.056 0.000 1.014 182 K CA -0.611 55.731 56.287 0.091 0.000 0.913 182 K CB 0.482 33.035 32.500 0.090 0.000 1.008 182 K HN 0.398 nan 8.250 nan 0.000 0.490 183 K N 1.825 122.230 120.400 0.007 0.000 2.448 183 K HA -0.102 4.218 4.320 -0.000 0.000 0.278 183 K C -0.779 175.800 176.600 -0.035 0.000 1.009 183 K CA 0.711 56.987 56.287 -0.019 0.000 0.995 183 K CB 0.263 32.747 32.500 -0.026 0.000 0.917 183 K HN 0.755 nan 8.250 nan 0.000 0.481 184 D N 1.298 121.663 120.400 -0.058 0.000 3.070 184 D HA -0.147 4.493 4.640 -0.000 0.000 0.210 184 D C -0.733 175.509 176.300 -0.096 0.000 1.103 184 D CA 1.021 54.976 54.000 -0.075 0.000 0.980 184 D CB -0.504 40.254 40.800 -0.069 0.000 1.100 184 D HN 0.565 nan 8.370 nan 0.000 0.423 185 Q N -0.146 119.586 119.800 -0.115 0.000 2.413 185 Q HA 0.503 4.843 4.340 -0.000 0.000 0.276 185 Q C -2.376 173.323 176.000 -0.502 0.000 1.099 185 Q CA -1.475 54.222 55.803 -0.178 0.000 0.814 185 Q CB 2.348 31.087 28.738 0.003 0.000 1.379 185 Q HN 0.042 nan 8.270 nan 0.000 0.436 186 P HA 0.136 nan 4.420 nan 0.000 0.278 186 P C -0.391 176.785 177.300 -0.207 0.000 1.238 186 P CA -0.056 62.723 63.100 -0.534 0.000 0.794 186 P CB 1.046 32.263 31.700 -0.805 0.000 0.955 187 D N -0.341 120.035 120.400 -0.040 0.000 2.520 187 D HA 0.002 4.642 4.640 -0.000 0.000 0.223 187 D C 0.224 176.605 176.300 0.135 0.000 1.186 187 D CA -0.149 53.870 54.000 0.031 0.000 0.821 187 D CB -0.825 39.989 40.800 0.023 0.000 1.072 187 D HN 0.273 nan 8.370 nan 0.000 0.518 188 D N 0.150 120.656 120.400 0.178 0.000 2.697 188 D HA -0.239 4.401 4.640 -0.000 0.000 0.235 188 D C -0.940 175.542 176.300 0.304 0.000 1.167 188 D CA 0.420 54.551 54.000 0.218 0.000 0.656 188 D CB -1.398 39.490 40.800 0.148 0.000 1.025 188 D HN 0.399 nan 8.370 nan 0.000 0.419 189 W N 0.703 122.081 121.300 0.131 0.000 2.181 189 W HA 0.283 4.943 4.660 -0.000 0.000 0.335 189 W C 0.514 177.115 176.519 0.137 0.000 1.310 189 W CA -0.224 57.200 57.345 0.133 0.000 1.226 189 W CB 0.165 29.701 29.460 0.126 0.000 1.155 189 W HN 0.247 nan 8.180 nan 0.000 0.565 190 Y N 2.975 122.984 120.300 -0.485 0.000 2.462 190 Y HA 0.211 4.761 4.550 0.000 0.000 0.253 190 Y C 2.120 177.240 175.900 -1.300 0.000 1.095 190 Y CA 1.112 58.768 58.100 -0.740 0.000 1.283 190 Y CB 0.138 38.360 38.460 -0.397 0.000 1.138 190 Y HN 0.585 nan 8.280 nan 0.000 0.522 191 G N -0.538 107.128 108.800 -1.889 0.000 2.615 191 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.213 191 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.213 191 G C 0.981 174.893 174.900 -1.647 0.000 1.135 191 G CA 1.099 45.172 45.100 -1.712 0.000 0.772 191 G HN 0.702 nan 8.290 nan 0.000 0.542 192 H N -2.132 116.073 119.070 -1.441 0.000 2.547 192 H HA 0.296 4.852 4.556 0.000 0.000 0.272 192 H C 2.003 177.120 175.328 -0.352 0.000 0.989 192 H CA 0.118 55.807 56.048 -0.598 0.000 1.214 192 H CB -0.394 29.229 29.762 -0.232 0.000 1.389 192 H HN 0.247 nan 8.280 nan 0.000 0.577 193 G N 0.546 109.019 108.800 -0.546 0.000 2.155 193 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 193 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 193 G C 0.811 175.650 174.900 -0.102 0.000 0.983 193 G CA 0.641 45.572 45.100 -0.283 0.000 0.676 193 G HN 0.504 nan 8.290 nan 0.000 0.528 194 L N 0.091 121.389 121.223 0.124 0.000 2.529 194 L HA 0.466 4.806 4.340 -0.000 0.000 0.223 194 L C 1.518 178.388 176.870 -0.001 0.000 1.113 194 L CA 0.579 55.470 54.840 0.085 0.000 0.861 194 L CB -0.135 41.951 42.059 0.044 0.000 1.012 194 L HN 1.113 nan 8.230 nan 0.000 0.461 195 G N -0.358 108.340 108.800 -0.169 0.000 2.788 195 G HA2 0.275 4.235 3.960 -0.000 0.000 0.686 195 G HA3 0.275 4.235 3.960 -0.000 0.000 0.686 195 G C 0.048 174.865 174.900 -0.140 0.000 1.147 195 G CA -0.618 44.358 45.100 -0.206 0.000 0.755 195 G HN 0.599 nan 8.290 nan 0.000 0.634 196 G N -0.139 108.633 108.800 -0.046 0.000 2.860 196 G HA2 0.461 4.421 3.960 -0.000 0.000 0.553 196 G HA3 0.461 4.421 3.960 -0.000 0.000 0.553 196 G C 1.315 176.291 174.900 0.127 0.000 1.439 196 G CA 0.732 45.945 45.100 0.188 0.000 0.879 196 G HN 2.404 nan 8.290 nan 0.000 0.545 197 G N -0.858 108.099 108.800 0.262 0.000 3.224 197 G HA2 0.539 4.499 3.960 -0.000 0.000 0.161 197 G HA3 0.539 4.499 3.960 -0.000 0.000 0.161 197 G C 0.011 175.080 174.900 0.282 0.000 1.872 197 G CA 0.637 45.904 45.100 0.279 0.000 1.012 197 G HN 0.887 nan 8.290 nan 0.000 0.504 198 E N -0.308 120.016 120.200 0.207 0.000 2.302 198 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 198 E C -1.182 175.494 176.600 0.126 0.000 0.897 198 E CA -0.405 56.091 56.400 0.160 0.000 0.809 198 E CB 2.041 31.872 29.700 0.218 0.000 1.270 198 E HN 0.244 nan 8.360 nan 0.000 0.410 199 D N 0.912 121.340 120.400 0.046 0.000 2.441 199 D HA 0.118 4.758 4.640 -0.000 0.000 0.210 199 D C 0.038 176.320 176.300 -0.029 0.000 1.102 199 D CA 0.180 54.160 54.000 -0.033 0.000 0.840 199 D CB 0.467 41.211 40.800 -0.094 0.000 0.990 199 D HN 0.242 nan 8.370 nan 0.000 0.505 200 c N 0.122 118.704 118.600 -0.030 0.000 2.423 200 c HA 0.746 5.316 4.570 -0.000 0.000 0.378 200 c C 0.156 174.276 174.090 0.050 0.000 1.244 200 c CA -0.625 55.608 56.329 -0.160 0.000 1.978 200 c CB 1.969 44.241 42.510 -0.397 0.000 2.252 200 c HN -0.088 nan 8.230 nan 0.000 0.526 201 V N 0.834 120.740 119.914 -0.014 0.000 2.789 201 V HA 0.549 4.669 4.120 -0.000 0.000 0.311 201 V C -0.661 175.450 176.094 0.028 0.000 1.073 201 V CA -0.485 61.815 62.300 -0.000 0.000 0.921 201 V CB 1.656 33.380 31.823 -0.165 0.000 1.009 201 V HN 1.097 nan 8.190 nan 0.000 0.426 202 H N 2.241 121.213 119.070 -0.163 0.000 2.806 202 H HA 0.728 5.284 4.556 -0.000 0.000 0.367 202 H C -1.109 174.054 175.328 -0.275 0.000 1.136 202 H CA -1.139 54.737 56.048 -0.286 0.000 1.178 202 H CB 2.434 31.849 29.762 -0.578 0.000 1.718 202 H HN 0.648 nan 8.280 nan 0.000 0.540 203 I N 4.955 125.391 120.570 -0.224 0.000 2.352 203 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 203 I C 0.349 176.309 176.117 -0.261 0.000 1.036 203 I CA -0.497 60.694 61.300 -0.181 0.000 1.336 203 I CB 0.423 38.349 38.000 -0.123 0.000 1.407 203 I HN 0.623 nan 8.210 nan 0.000 0.497 204 V N 4.717 124.494 119.914 -0.228 0.000 6.448 204 V HA 0.423 4.543 4.120 -0.000 0.000 0.273 204 V C 0.073 176.092 176.094 -0.125 0.000 1.610 204 V CA -0.385 61.760 62.300 -0.259 0.000 0.593 204 V CB -0.083 31.574 31.823 -0.276 0.000 1.480 204 V HN 0.569 nan 8.190 nan 0.000 0.367 205 D N 1.504 121.848 120.400 -0.094 0.000 2.308 205 D HA 0.243 4.883 4.640 -0.000 0.000 0.251 205 D C 0.496 176.777 176.300 -0.031 0.000 1.127 205 D CA 1.115 55.083 54.000 -0.054 0.000 0.876 205 D CB 0.771 41.543 40.800 -0.047 0.000 1.176 205 D HN 0.849 nan 8.370 nan 0.000 0.446 206 N N 1.307 119.994 118.700 -0.022 0.000 2.984 206 N HA -0.208 4.532 4.740 -0.000 0.000 0.227 206 N C 0.870 176.379 175.510 -0.001 0.000 0.903 206 N CA 2.030 55.073 53.050 -0.012 0.000 0.995 206 N CB -1.016 37.462 38.487 -0.015 0.000 1.065 206 N HN 0.751 nan 8.380 nan 0.000 0.585 207 G N -1.300 107.504 108.800 0.006 0.000 2.159 207 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.256 207 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.256 207 G C 0.047 175.003 174.900 0.094 0.000 0.977 207 G CA 0.433 45.559 45.100 0.043 0.000 0.652 207 G HN 0.476 nan 8.290 nan 0.000 0.531 208 L N -0.535 120.723 121.223 0.059 0.000 2.453 208 L HA 0.581 4.921 4.340 -0.000 0.000 0.261 208 L C 0.778 177.796 176.870 0.246 0.000 1.179 208 L CA -0.936 53.947 54.840 0.071 0.000 0.813 208 L CB 0.354 42.427 42.059 0.022 0.000 1.110 208 L HN 0.106 nan 8.230 nan 0.000 0.466 209 W N 1.054 122.292 121.300 -0.103 0.000 2.448 209 W HA 0.448 5.108 4.660 -0.000 0.000 0.339 209 W C -0.031 176.582 176.519 0.157 0.000 1.124 209 W CA -0.869 56.419 57.345 -0.096 0.000 1.262 209 W CB 0.590 29.764 29.460 -0.478 0.000 1.251 209 W HN 0.354 nan 8.180 nan 0.000 0.597 210 N N 1.252 120.230 118.700 0.464 0.000 2.371 210 N HA 0.153 4.893 4.740 -0.000 0.000 0.280 210 N C -1.687 174.055 175.510 0.386 0.000 1.084 210 N CA -0.514 52.796 53.050 0.435 0.000 0.892 210 N CB 1.293 39.991 38.487 0.352 0.000 1.653 210 N HN 0.317 nan 8.380 nan 0.000 0.480 211 D N 2.490 123.067 120.400 0.295 0.000 2.304 211 D HA 0.386 5.026 4.640 -0.000 0.000 0.250 211 D C -0.361 175.987 176.300 0.080 0.000 1.107 211 D CA -0.055 54.082 54.000 0.228 0.000 0.885 211 D CB 1.172 42.139 40.800 0.279 0.000 1.192 211 D HN 0.457 nan 8.370 nan 0.000 0.436 212 I N 0.196 120.739 120.570 -0.045 0.000 3.074 212 I HA 0.255 4.425 4.170 -0.000 0.000 0.310 212 I C -0.543 175.548 176.117 -0.044 0.000 1.153 212 I CA -0.773 60.440 61.300 -0.145 0.000 0.993 212 I CB 2.277 39.878 38.000 -0.665 0.000 1.237 212 I HN 0.437 nan 8.210 nan 0.000 0.443 213 S N 2.823 118.456 115.700 -0.113 0.000 2.537 213 S HA 0.032 4.502 4.470 -0.000 0.000 0.286 213 S C 1.153 175.768 174.600 0.025 0.000 1.299 213 S CA -0.210 57.898 58.200 -0.153 0.000 1.067 213 S CB 0.108 63.015 63.200 -0.489 0.000 0.864 213 S HN 0.754 nan 8.310 nan 0.000 0.494 214 c N 4.467 123.065 118.600 -0.004 0.000 2.449 214 c HA 0.002 4.572 4.570 -0.000 0.000 0.283 214 c C 2.541 176.668 174.090 0.063 0.000 1.453 214 c CA -0.046 56.271 56.329 -0.019 0.000 1.779 214 c CB -1.180 41.286 42.510 -0.074 0.000 1.779 214 c HN 0.809 nan 8.230 nan 0.000 0.546 215 Q N 1.000 120.825 119.800 0.041 0.000 2.245 215 Q HA 0.181 4.521 4.340 -0.000 0.000 0.201 215 Q C 1.353 177.400 176.000 0.079 0.000 0.955 215 Q CA 0.659 56.484 55.803 0.038 0.000 0.870 215 Q CB -0.510 28.220 28.738 -0.013 0.000 0.945 215 Q HN 0.701 nan 8.270 nan 0.000 0.461 216 A N 1.207 124.097 122.820 0.116 0.000 2.406 216 A HA 0.268 4.588 4.320 -0.000 0.000 0.243 216 A C -0.015 177.674 177.584 0.174 0.000 1.082 216 A CA -0.095 51.995 52.037 0.088 0.000 0.786 216 A CB 0.419 19.470 19.000 0.085 0.000 1.029 216 A HN 0.108 nan 8.150 nan 0.000 0.495 217 S N 1.455 117.088 115.700 -0.111 0.000 2.433 217 S HA 0.593 5.063 4.470 -0.000 0.000 0.310 217 S C -0.521 173.777 174.600 -0.503 0.000 1.097 217 S CA -0.489 57.662 58.200 -0.082 0.000 1.103 217 S CB 0.272 63.442 63.200 -0.051 0.000 0.992 217 S HN 0.706 nan 8.310 nan 0.000 0.469 218 H N 0.392 119.471 119.070 0.015 0.000 2.941 218 H HA 0.357 4.913 4.556 -0.000 0.000 0.344 218 H C -0.248 175.095 175.328 0.025 0.000 1.235 218 H CA -0.730 55.212 56.048 -0.177 0.000 1.149 218 H CB 0.981 30.331 29.762 -0.688 0.000 1.885 218 H HN 0.391 nan 8.280 nan 0.000 0.558 219 T N 1.389 116.026 114.554 0.138 0.000 2.871 219 T HA 0.221 4.571 4.350 -0.000 0.000 0.296 219 T C 0.489 175.283 174.700 0.156 0.000 0.998 219 T CA -0.101 62.071 62.100 0.119 0.000 1.162 219 T CB -0.046 68.864 68.868 0.070 0.000 0.947 219 T HN 0.548 nan 8.240 nan 0.000 0.536 220 A N 3.869 126.764 122.820 0.125 0.000 2.354 220 A HA 0.552 4.872 4.320 -0.000 0.000 0.281 220 A C -0.162 177.449 177.584 0.046 0.000 1.174 220 A CA -0.560 51.542 52.037 0.108 0.000 0.828 220 A CB 0.246 19.289 19.000 0.072 0.000 1.099 220 A HN 0.698 nan 8.150 nan 0.000 0.516 221 V N 3.189 123.133 119.914 0.050 0.000 2.482 221 V HA 0.268 4.388 4.120 -0.000 0.000 0.295 221 V C -0.238 175.866 176.094 0.016 0.000 1.026 221 V CA -0.650 61.666 62.300 0.026 0.000 0.856 221 V CB 1.089 32.916 31.823 0.007 0.000 1.001 221 V HN 1.027 nan 8.190 nan 0.000 0.424 222 c N 3.571 122.165 118.600 -0.011 0.000 2.365 222 c HA 0.695 5.265 4.570 -0.000 0.000 0.349 222 c C 0.277 174.211 174.090 -0.260 0.000 1.191 222 c CA -0.608 55.616 56.329 -0.175 0.000 2.114 222 c CB 1.160 43.511 42.510 -0.265 0.000 2.367 222 c HN 0.960 nan 8.230 nan 0.000 0.530 223 E N 0.578 120.487 120.200 -0.485 0.000 2.212 223 E HA 0.664 5.014 4.350 -0.000 0.000 0.268 223 E C -1.812 174.193 176.600 -0.992 0.000 0.902 223 E CA -0.316 55.768 56.400 -0.527 0.000 0.779 223 E CB 0.945 30.555 29.700 -0.152 0.000 1.172 223 E HN 0.543 nan 8.360 nan 0.000 0.409 224 F N 3.054 122.663 119.950 -0.570 0.000 2.563 224 F HA 0.425 4.952 4.527 0.000 0.000 0.316 224 F C -2.101 173.524 175.800 -0.291 0.000 1.076 224 F CA -2.313 55.417 58.000 -0.451 0.000 0.921 224 F CB 1.674 40.255 39.000 -0.699 0.000 1.209 224 F HN 0.367 nan 8.300 nan 0.000 0.462 225 P HA 0.119 nan 4.420 nan 0.000 0.267 225 P C -0.534 176.818 177.300 0.087 0.000 1.201 225 P CA -0.044 63.075 63.100 0.032 0.000 0.775 225 P CB 0.464 32.192 31.700 0.047 0.000 0.854 226 A N 0.000 122.846 122.820 0.043 0.000 2.254 226 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 226 A CA 0.000 52.069 52.037 0.054 0.000 0.836 226 A CB 0.000 19.013 19.000 0.021 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486