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 1kwv_1_C DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 1.446 122.015 120.570 -0.002 0.000 2.132 74 I HA -0.354 3.816 4.170 0.000 0.000 0.238 74 I C 2.275 178.391 176.117 -0.002 0.000 1.012 74 I CA 2.870 64.169 61.300 -0.002 0.000 1.288 74 I CB -1.735 36.264 38.000 -0.001 0.000 0.997 74 I HN 0.614 nan 8.210 nan 0.000 0.402 75 E N 0.375 120.574 120.200 -0.002 0.000 2.058 75 E HA -0.157 4.193 4.350 0.000 0.000 0.194 75 E C 2.300 178.898 176.600 -0.002 0.000 0.997 75 E CA 1.203 57.602 56.400 -0.002 0.000 0.801 75 E CB -0.397 29.302 29.700 -0.002 0.000 0.746 75 E HN 0.328 nan 8.360 nan 0.000 0.450 76 V N 1.250 121.163 119.914 -0.002 0.000 2.287 76 V HA -0.316 3.804 4.120 0.000 0.000 0.248 76 V C 1.974 178.066 176.094 -0.002 0.000 1.053 76 V CA 2.051 64.350 62.300 -0.002 0.000 1.027 76 V CB -0.429 31.393 31.823 -0.002 0.000 0.646 76 V HN 0.251 nan 8.190 nan 0.000 0.447 77 K N -0.496 119.903 120.400 -0.002 0.000 2.097 77 K HA -0.167 4.153 4.320 0.000 0.000 0.206 77 K C 2.081 178.679 176.600 -0.003 0.000 1.049 77 K CA 1.198 57.484 56.287 -0.002 0.000 0.933 77 K CB -0.359 32.140 32.500 -0.002 0.000 0.717 77 K HN 0.227 nan 8.250 nan 0.000 0.442 78 L N 1.095 122.316 121.223 -0.002 0.000 2.083 78 L HA -0.117 4.223 4.340 0.000 0.000 0.209 78 L C 2.262 179.130 176.870 -0.002 0.000 1.083 78 L CA 1.584 56.423 54.840 -0.002 0.000 0.752 78 L CB -0.594 41.464 42.059 -0.002 0.000 0.899 78 L HN 0.138 nan 8.230 nan 0.000 0.433 79 A N -0.853 121.966 122.820 -0.002 0.000 1.930 79 A HA -0.228 4.092 4.320 0.000 0.000 0.217 79 A C 2.152 179.734 177.584 -0.003 0.000 1.175 79 A CA 1.648 53.683 52.037 -0.003 0.000 0.627 79 A CB -0.820 18.179 19.000 -0.003 0.000 0.815 79 A HN 0.565 nan 8.150 nan 0.000 0.443 80 N N -0.373 118.325 118.700 -0.003 0.000 2.120 80 N HA -0.117 4.623 4.740 0.000 0.000 0.188 80 N C 1.718 177.226 175.510 -0.004 0.000 1.024 80 N CA 2.009 55.057 53.050 -0.004 0.000 0.852 80 N CB -0.343 38.142 38.487 -0.003 0.000 1.003 80 N HN 0.469 nan 8.380 nan 0.000 0.424 81 M N -0.023 119.575 119.600 -0.003 0.000 2.279 81 M HA -0.112 4.368 4.480 0.000 0.000 0.264 81 M C 1.998 178.296 176.300 -0.004 0.000 1.062 81 M CA 1.147 56.444 55.300 -0.004 0.000 1.099 81 M CB -0.190 32.408 32.600 -0.003 0.000 1.394 81 M HN 0.347 nan 8.290 nan 0.000 0.426 82 E N 0.531 120.729 120.200 -0.003 0.000 2.106 82 E HA -0.152 4.198 4.350 0.000 0.000 0.192 82 E C 1.895 178.492 176.600 -0.004 0.000 0.984 82 E CA 1.192 57.590 56.400 -0.003 0.000 0.806 82 E CB 0.101 29.799 29.700 -0.003 0.000 0.750 82 E HN 0.472 nan 8.360 nan 0.000 0.458 83 A N 1.059 123.877 122.820 -0.004 0.000 1.968 83 A HA -0.125 4.195 4.320 0.000 0.000 0.217 83 A C 1.967 179.547 177.584 -0.006 0.000 1.169 83 A CA 1.016 53.050 52.037 -0.005 0.000 0.638 83 A CB -0.278 18.718 19.000 -0.005 0.000 0.812 83 A HN 0.191 nan 8.150 nan 0.000 0.446 84 E N 0.131 120.328 120.200 -0.005 0.000 2.072 84 E HA -0.134 4.216 4.350 0.000 0.000 0.191 84 E C 1.959 178.555 176.600 -0.006 0.000 0.985 84 E CA 1.056 57.453 56.400 -0.006 0.000 0.801 84 E CB -0.343 29.354 29.700 -0.005 0.000 0.750 84 E HN 0.726 nan 8.360 nan 0.000 0.452 85 I N 1.742 122.309 120.570 -0.005 0.000 2.252 85 I HA -0.249 3.921 4.170 0.000 0.000 0.245 85 I C 1.928 178.042 176.117 -0.006 0.000 1.102 85 I CA 0.767 62.064 61.300 -0.005 0.000 1.385 85 I CB -0.284 37.714 38.000 -0.004 0.000 1.064 85 I HN 0.017 nan 8.210 nan 0.000 0.414 86 N N 0.347 119.044 118.700 -0.006 0.000 2.244 86 N HA -0.122 4.618 4.740 0.000 0.000 0.183 86 N C 1.831 177.337 175.510 -0.008 0.000 1.016 86 N CA 1.583 54.629 53.050 -0.006 0.000 0.866 86 N CB -0.514 37.969 38.487 -0.006 0.000 0.980 86 N HN 0.311 nan 8.380 nan 0.000 0.430 87 T N 1.765 116.315 114.554 -0.008 0.000 2.777 87 T HA 0.045 4.395 4.350 0.000 0.000 0.266 87 T C 2.127 176.821 174.700 -0.010 0.000 1.040 87 T CA 0.492 62.587 62.100 -0.009 0.000 1.141 87 T CB -0.166 68.697 68.868 -0.009 0.000 0.868 87 T HN 0.131 nan 8.240 nan 0.000 0.444 88 L N 0.420 121.638 121.223 -0.009 0.000 2.131 88 L HA -0.091 4.249 4.340 0.000 0.000 0.210 88 L C 2.629 179.493 176.870 -0.010 0.000 1.092 88 L CA 1.322 56.157 54.840 -0.009 0.000 0.759 88 L CB -0.381 41.673 42.059 -0.008 0.000 0.903 88 L HN 0.250 nan 8.230 nan 0.000 0.435 89 K N -0.546 119.849 120.400 -0.008 0.000 2.057 89 K HA -0.116 4.204 4.320 0.000 0.000 0.207 89 K C 2.267 178.861 176.600 -0.010 0.000 1.049 89 K CA 1.573 57.855 56.287 -0.008 0.000 0.931 89 K CB -0.115 32.382 32.500 -0.006 0.000 0.714 89 K HN 0.165 nan 8.250 nan 0.000 0.440 90 S N 1.269 116.962 115.700 -0.011 0.000 2.368 90 S HA -0.122 4.348 4.470 0.000 0.000 0.225 90 S C 1.729 176.320 174.600 -0.016 0.000 1.030 90 S CA 1.256 59.448 58.200 -0.014 0.000 0.999 90 S CB -0.087 63.105 63.200 -0.015 0.000 0.844 90 S HN 0.272 nan 8.310 nan 0.000 0.459 91 K N 0.579 120.969 120.400 -0.015 0.000 2.057 91 K HA -0.034 4.286 4.320 0.000 0.000 0.207 91 K C 2.081 178.671 176.600 -0.016 0.000 1.049 91 K CA 0.937 57.215 56.287 -0.016 0.000 0.931 91 K CB -0.343 32.148 32.500 -0.015 0.000 0.714 91 K HN 0.183 nan 8.250 nan 0.000 0.440 92 L N 2.059 123.274 121.223 -0.014 0.000 2.093 92 L HA -0.133 4.207 4.340 0.000 0.000 0.208 92 L C 1.716 178.578 176.870 -0.013 0.000 1.085 92 L CA 1.725 56.557 54.840 -0.014 0.000 0.755 92 L CB -0.255 41.797 42.059 -0.012 0.000 0.904 92 L HN 0.127 nan 8.230 nan 0.000 0.435 93 E N -0.726 119.466 120.200 -0.014 0.000 2.077 93 E HA -0.258 4.092 4.350 0.000 0.000 0.193 93 E C 2.087 178.675 176.600 -0.020 0.000 0.989 93 E CA 1.403 57.794 56.400 -0.015 0.000 0.800 93 E CB -0.353 29.337 29.700 -0.016 0.000 0.746 93 E HN 0.425 nan 8.360 nan 0.000 0.452 94 L N 1.007 122.216 121.223 -0.023 0.000 2.027 94 L HA -0.139 4.201 4.340 0.000 0.000 0.206 94 L C 2.197 179.056 176.870 -0.019 0.000 1.074 94 L CA 1.969 56.791 54.840 -0.029 0.000 0.745 94 L CB -0.803 41.237 42.059 -0.030 0.000 0.898 94 L HN -0.005 nan 8.230 nan 0.000 0.433 95 T N -0.026 114.521 114.554 -0.012 0.000 2.720 95 T HA -0.200 4.150 4.350 0.000 0.000 0.268 95 T C 1.724 176.436 174.700 0.020 0.000 1.037 95 T CA 2.068 64.168 62.100 0.000 0.000 1.144 95 T CB -0.555 68.306 68.868 -0.011 0.000 0.864 95 T HN 0.525 nan 8.240 nan 0.000 0.444 96 N N 0.366 119.071 118.700 0.008 0.000 2.120 96 N HA -0.071 4.669 4.740 0.000 0.000 0.188 96 N C 2.006 177.517 175.510 0.003 0.000 1.024 96 N CA 0.903 53.964 53.050 0.018 0.000 0.852 96 N CB -0.023 38.462 38.487 -0.002 0.000 1.003 96 N HN 0.379 nan 8.380 nan 0.000 0.424 97 K N 0.593 120.980 120.400 -0.022 0.000 2.057 97 K HA -0.122 4.198 4.320 0.000 0.000 0.207 97 K C 1.968 178.555 176.600 -0.022 0.000 1.049 97 K CA 0.794 57.052 56.287 -0.049 0.000 0.931 97 K CB -0.201 32.262 32.500 -0.063 0.000 0.714 97 K HN 0.101 nan 8.250 nan 0.000 0.440 98 L N 0.818 122.045 121.223 0.007 0.000 2.093 98 L HA -0.168 4.172 4.340 0.000 0.000 0.208 98 L C 2.232 179.178 176.870 0.127 0.000 1.085 98 L CA 1.814 56.690 54.840 0.060 0.000 0.755 98 L CB -0.626 41.457 42.059 0.040 0.000 0.904 98 L HN 0.288 nan 8.230 nan 0.000 0.435 99 H N -0.830 118.237 119.070 -0.005 0.000 2.395 99 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 99 H C 1.929 177.220 175.328 -0.061 0.000 1.070 99 H CA 1.037 57.076 56.048 -0.015 0.000 1.356 99 H CB 0.431 30.178 29.762 -0.026 0.000 1.401 99 H HN 0.477 nan 8.280 nan 0.000 0.524 100 A N 0.869 123.539 122.820 -0.251 0.000 1.898 100 A HA -0.169 4.151 4.320 0.000 0.000 0.216 100 A C 2.236 179.576 177.584 -0.406 0.000 1.181 100 A CA 1.173 52.871 52.037 -0.566 0.000 0.620 100 A CB -1.105 17.514 19.000 -0.635 0.000 0.819 100 A HN 0.519 nan 8.150 nan 0.000 0.442 101 F N 2.045 121.808 119.950 -0.312 0.000 2.095 101 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 101 F C 2.792 178.490 175.800 -0.170 0.000 1.104 101 F CA 2.149 60.023 58.000 -0.211 0.000 1.232 101 F CB -0.472 38.448 39.000 -0.133 0.000 0.987 101 F HN 0.315 nan 8.300 nan 0.000 0.475 102 S N -0.016 115.618 115.700 -0.110 0.000 2.423 102 S HA -0.221 4.249 4.470 0.000 0.000 0.231 102 S C 1.949 176.420 174.600 -0.216 0.000 1.014 102 S CA 1.325 59.424 58.200 -0.168 0.000 0.965 102 S CB -0.811 62.392 63.200 0.004 0.000 0.785 102 S HN 0.538 nan 8.310 nan 0.000 0.495 103 M N 0.765 120.195 119.600 -0.284 0.000 2.619 103 M HA 0.186 4.666 4.480 0.000 0.000 0.251 103 M C 1.638 177.865 176.300 -0.123 0.000 1.106 103 M CA 0.766 55.945 55.300 -0.203 0.000 1.086 103 M CB -0.174 32.290 32.600 -0.226 0.000 1.465 103 M HN 0.688 nan 8.290 nan 0.000 0.506 104 G N 1.341 110.004 108.800 -0.228 0.000 2.159 104 G HA2 -0.256 3.704 3.960 0.000 0.000 0.227 104 G HA3 -0.256 3.704 3.960 0.000 0.000 0.227 104 G C 0.119 174.924 174.900 -0.159 0.000 0.986 104 G CA 0.059 45.049 45.100 -0.184 0.000 0.651 104 G HN 0.439 nan 8.290 nan 0.000 0.523 105 K N 1.338 121.573 120.400 -0.275 0.000 2.472 105 K HA 0.321 4.641 4.320 0.000 0.000 0.280 105 K C 0.431 176.949 176.600 -0.136 0.000 1.028 105 K CA 0.300 56.411 56.287 -0.293 0.000 1.045 105 K CB 0.378 32.472 32.500 -0.676 0.000 0.902 105 K HN 0.048 nan 8.250 nan 0.000 0.478 106 K N 2.815 123.181 120.400 -0.057 0.000 2.130 106 K HA 0.192 4.512 4.320 0.000 0.000 0.268 106 K C -0.420 176.176 176.600 -0.007 0.000 0.983 106 K CA -0.567 55.711 56.287 -0.015 0.000 0.893 106 K CB 1.694 34.197 32.500 0.005 0.000 1.066 106 K HN 0.649 nan 8.250 nan 0.000 0.450 107 S N 0.461 116.168 115.700 0.012 0.000 2.558 107 S HA 0.106 4.576 4.470 0.000 0.000 0.293 107 S C 1.242 175.844 174.600 0.003 0.000 1.292 107 S CA 0.959 59.162 58.200 0.006 0.000 1.063 107 S CB -0.045 63.162 63.200 0.013 0.000 0.831 107 S HN 0.839 nan 8.310 nan 0.000 0.499 108 G N 2.089 110.889 108.800 -0.001 0.000 2.180 108 G HA2 -0.252 3.708 3.960 0.000 0.000 0.263 108 G HA3 -0.252 3.708 3.960 0.000 0.000 0.263 108 G C -0.149 174.755 174.900 0.006 0.000 0.989 108 G CA 0.352 45.453 45.100 0.003 0.000 0.692 108 G HN 0.512 nan 8.290 nan 0.000 0.526 109 K N 0.409 120.813 120.400 0.007 0.000 2.259 109 K HA 0.422 4.742 4.320 0.000 0.000 0.252 109 K C 0.591 177.194 176.600 0.005 0.000 0.936 109 K CA -0.790 55.504 56.287 0.012 0.000 0.810 109 K CB 1.787 34.303 32.500 0.027 0.000 1.143 109 K HN 0.578 nan 8.250 nan 0.000 0.427 110 K N 1.336 121.713 120.400 -0.039 0.000 2.258 110 K HA 0.378 4.698 4.320 0.000 0.000 0.264 110 K C -0.122 176.359 176.600 -0.198 0.000 1.007 110 K CA -0.393 55.828 56.287 -0.110 0.000 0.941 110 K CB 0.290 32.652 32.500 -0.230 0.000 0.966 110 K HN 0.508 nan 8.250 nan 0.000 0.480 111 F N -0.559 119.131 119.950 -0.433 0.000 2.546 111 F HA 0.637 5.164 4.527 0.000 0.000 0.320 111 F C -1.447 174.024 175.800 -0.549 0.000 1.076 111 F CA -1.508 56.236 58.000 -0.425 0.000 0.928 111 F CB 1.097 40.014 39.000 -0.139 0.000 1.189 111 F HN 0.273 nan 8.300 nan 0.000 0.465 112 F N 2.545 122.487 119.950 -0.013 0.000 2.450 112 F HA 0.743 5.270 4.527 -0.000 0.000 0.332 112 F C -0.450 175.301 175.800 -0.083 0.000 1.093 112 F CA -1.163 56.763 58.000 -0.124 0.000 1.003 112 F CB 2.006 40.973 39.000 -0.055 0.000 1.151 112 F HN 0.394 nan 8.300 nan 0.000 0.474 113 V N 1.126 121.072 119.914 0.053 0.000 2.925 113 V HA 0.754 4.874 4.120 0.000 0.000 0.311 113 V C -0.503 175.603 176.094 0.020 0.000 1.104 113 V CA -0.671 61.663 62.300 0.057 0.000 0.954 113 V CB 2.208 34.082 31.823 0.085 0.000 1.022 113 V HN 0.830 nan 8.190 nan 0.000 0.427 114 T N 1.158 115.677 114.554 -0.059 0.000 2.900 114 T HA 0.384 4.734 4.350 0.000 0.000 0.303 114 T C 0.001 174.565 174.700 -0.227 0.000 1.142 114 T CA -0.311 61.699 62.100 -0.151 0.000 1.007 114 T CB 1.659 70.373 68.868 -0.258 0.000 1.156 114 T HN 0.880 nan 8.240 nan 0.000 0.490 115 N N 1.665 120.278 118.700 -0.145 0.000 2.205 115 N HA 0.084 4.824 4.740 0.000 0.000 0.201 115 N C 0.362 175.881 175.510 0.014 0.000 1.128 115 N CA 0.053 53.074 53.050 -0.049 0.000 0.867 115 N CB -0.318 38.185 38.487 0.027 0.000 0.996 115 N HN 0.811 nan 8.380 nan 0.000 0.503 116 H N -1.132 117.968 119.070 0.049 0.000 3.237 116 H HA -0.160 4.395 4.556 -0.000 0.000 0.231 116 H C -0.545 174.805 175.328 0.036 0.000 1.148 116 H CA 1.136 57.208 56.048 0.040 0.000 1.155 116 H CB -1.639 28.143 29.762 0.033 0.000 1.210 116 H HN 0.621 nan 8.280 nan 0.000 0.317 117 E N 1.109 121.370 120.200 0.102 0.000 2.301 117 E HA 0.373 4.723 4.350 0.000 0.000 0.275 117 E C 0.028 176.674 176.600 0.077 0.000 1.030 117 E CA -0.527 55.922 56.400 0.082 0.000 0.852 117 E CB 0.886 30.623 29.700 0.063 0.000 1.060 117 E HN 0.229 nan 8.360 nan 0.000 0.401 118 R N 4.413 124.952 120.500 0.064 0.000 2.393 118 R HA 0.505 4.845 4.340 0.000 0.000 0.310 118 R C -0.131 176.213 176.300 0.074 0.000 0.968 118 R CA -0.313 55.822 56.100 0.059 0.000 0.867 118 R CB 1.282 31.582 30.300 0.001 0.000 1.124 118 R HN 0.571 nan 8.270 nan 0.000 0.450 119 M N 0.101 119.785 119.600 0.140 0.000 2.880 119 M HA 0.572 5.052 4.480 0.000 0.000 0.269 119 M C -2.969 173.500 176.300 0.280 0.000 1.248 119 M CA -2.574 52.813 55.300 0.146 0.000 0.821 119 M CB 2.140 34.799 32.600 0.098 0.000 1.650 119 M HN 0.132 nan 8.290 nan 0.000 0.479 120 P HA 0.158 nan 4.420 nan 0.000 0.272 120 P C -0.084 177.229 177.300 0.022 0.000 1.223 120 P CA -0.283 62.940 63.100 0.204 0.000 0.784 120 P CB 0.328 32.088 31.700 0.100 0.000 0.923 121 F N 2.397 122.027 119.950 -0.533 0.000 2.120 121 F HA -0.262 4.265 4.527 0.000 0.000 0.300 121 F C 2.225 177.815 175.800 -0.348 0.000 1.095 121 F CA 2.546 60.028 58.000 -0.865 0.000 1.249 121 F CB -0.904 37.454 39.000 -1.070 0.000 0.995 121 F HN 0.306 nan 8.300 nan 0.000 0.480 122 S N -0.276 115.299 115.700 -0.208 0.000 2.383 122 S HA -0.250 4.220 4.470 0.000 0.000 0.229 122 S C 2.005 176.470 174.600 -0.226 0.000 1.030 122 S CA 1.435 59.503 58.200 -0.219 0.000 1.002 122 S CB -0.722 62.434 63.200 -0.073 0.000 0.829 122 S HN 0.516 nan 8.310 nan 0.000 0.467 123 K N 0.582 120.892 120.400 -0.149 0.000 2.155 123 K HA 0.098 4.418 4.320 0.000 0.000 0.203 123 K C 2.090 178.611 176.600 -0.133 0.000 1.052 123 K CA 1.072 57.298 56.287 -0.102 0.000 0.948 123 K CB -0.345 32.136 32.500 -0.031 0.000 0.728 123 K HN 0.295 nan 8.250 nan 0.000 0.448 124 V N 1.963 121.762 119.914 -0.191 0.000 2.358 124 V HA -0.228 3.892 4.120 0.000 0.000 0.246 124 V C 2.031 177.958 176.094 -0.277 0.000 1.047 124 V CA 1.634 63.826 62.300 -0.180 0.000 1.035 124 V CB -0.354 31.383 31.823 -0.142 0.000 0.658 124 V HN 0.275 nan 8.190 nan 0.000 0.452 125 K N 0.457 120.575 120.400 -0.471 0.000 2.057 125 K HA -0.126 4.194 4.320 0.000 0.000 0.207 125 K C 2.340 178.802 176.600 -0.230 0.000 1.049 125 K CA 1.517 57.554 56.287 -0.417 0.000 0.931 125 K CB -0.428 31.752 32.500 -0.533 0.000 0.714 125 K HN 0.466 nan 8.250 nan 0.000 0.440 126 A N 1.565 124.273 122.820 -0.188 0.000 1.902 126 A HA -0.157 4.163 4.320 0.000 0.000 0.217 126 A C 2.117 179.653 177.584 -0.080 0.000 1.181 126 A CA 1.131 53.101 52.037 -0.111 0.000 0.623 126 A CB -0.521 18.427 19.000 -0.087 0.000 0.818 126 A HN 0.218 nan 8.150 nan 0.000 0.443 127 L N 0.011 121.187 121.223 -0.079 0.000 1.994 127 L HA -0.166 4.174 4.340 0.000 0.000 0.208 127 L C 2.447 179.295 176.870 -0.036 0.000 1.071 127 L CA 2.316 57.131 54.840 -0.042 0.000 0.745 127 L CB -1.007 41.034 42.059 -0.030 0.000 0.892 127 L HN 0.474 nan 8.230 nan 0.000 0.431 128 c N -1.075 117.479 118.600 -0.076 0.000 2.435 128 c HA -0.070 4.500 4.570 0.000 0.000 0.279 128 c C 2.877 176.925 174.090 -0.071 0.000 1.321 128 c CA 0.942 57.215 56.329 -0.092 0.000 1.752 128 c CB -1.263 41.144 42.510 -0.172 0.000 1.959 128 c HN 0.618 nan 8.230 nan 0.000 0.500 129 S N 0.719 116.375 115.700 -0.073 0.000 2.368 129 S HA -0.167 4.303 4.470 0.000 0.000 0.225 129 S C 1.748 176.343 174.600 -0.009 0.000 1.030 129 S CA 1.319 59.490 58.200 -0.048 0.000 0.999 129 S CB -0.310 62.854 63.200 -0.059 0.000 0.844 129 S HN 0.697 nan 8.310 nan 0.000 0.459 130 E N 0.882 121.079 120.200 -0.004 0.000 2.110 130 E HA -0.079 4.271 4.350 0.000 0.000 0.193 130 E C 1.457 178.086 176.600 0.049 0.000 0.988 130 E CA 0.842 57.252 56.400 0.016 0.000 0.804 130 E CB -0.247 29.460 29.700 0.011 0.000 0.745 130 E HN 0.437 nan 8.360 nan 0.000 0.458 131 L N 0.454 121.726 121.223 0.083 0.000 2.627 131 L HA 0.084 4.424 4.340 0.000 0.000 0.233 131 L C 0.080 177.099 176.870 0.249 0.000 1.144 131 L CA -0.116 54.826 54.840 0.171 0.000 0.892 131 L CB -0.057 42.168 42.059 0.276 0.000 1.039 131 L HN 0.065 nan 8.230 nan 0.000 0.442 132 R N -0.044 120.540 120.500 0.141 0.000 3.531 132 R HA -0.139 4.201 4.340 0.000 0.000 0.280 132 R C 0.213 176.609 176.300 0.159 0.000 1.130 132 R CA 0.757 56.935 56.100 0.130 0.000 0.757 132 R CB -2.560 27.818 30.300 0.129 0.000 1.218 132 R HN 0.513 nan 8.270 nan 0.000 0.454 133 G N -1.301 107.502 108.800 0.005 0.000 3.251 133 G HA2 0.774 4.734 3.960 0.000 0.000 0.248 133 G HA3 0.774 4.734 3.960 0.000 0.000 0.248 133 G C -0.429 174.289 174.900 -0.304 0.000 1.320 133 G CA 0.336 45.208 45.100 -0.381 0.000 0.982 133 G HN 0.245 nan 8.290 nan 0.000 0.575 134 T N -3.221 111.102 114.554 -0.385 0.000 2.864 134 T HA 0.580 4.930 4.350 0.000 0.000 0.299 134 T C -0.514 174.065 174.700 -0.203 0.000 1.166 134 T CA -0.613 61.355 62.100 -0.219 0.000 1.007 134 T CB 1.353 70.137 68.868 -0.139 0.000 1.219 134 T HN 0.601 nan 8.240 nan 0.000 0.506 135 V N 1.848 121.688 119.914 -0.122 0.000 2.599 135 V HA 0.441 4.561 4.120 0.000 0.000 0.300 135 V C 1.416 177.502 176.094 -0.014 0.000 1.034 135 V CA -0.270 61.992 62.300 -0.063 0.000 1.115 135 V CB -0.126 31.696 31.823 -0.003 0.000 0.934 135 V HN 1.272 nan 8.190 nan 0.000 0.485 136 A N 6.845 129.666 122.820 0.002 0.000 2.580 136 A HA 0.308 4.628 4.320 0.000 0.000 0.244 136 A C -0.136 177.437 177.584 -0.018 0.000 1.045 136 A CA 0.497 52.556 52.037 0.036 0.000 0.761 136 A CB -0.433 18.527 19.000 -0.068 0.000 0.962 136 A HN 0.749 nan 8.150 nan 0.000 0.512 137 I N 5.443 126.032 120.570 0.032 0.000 2.468 137 I HA 0.289 4.459 4.170 0.000 0.000 0.284 137 I C -2.319 173.808 176.117 0.016 0.000 1.038 137 I CA -2.009 59.293 61.300 0.004 0.000 1.083 137 I CB 2.677 40.670 38.000 -0.012 0.000 1.223 137 I HN 0.497 nan 8.210 nan 0.000 0.443 138 P HA 0.266 nan 4.420 nan 0.000 0.287 138 P C -0.295 177.067 177.300 0.103 0.000 1.294 138 P CA -0.500 62.620 63.100 0.034 0.000 0.776 138 P CB 1.355 33.118 31.700 0.104 0.000 0.889 139 R N 2.515 122.994 120.500 -0.035 0.000 2.312 139 R HA 0.159 4.499 4.340 0.000 0.000 0.205 139 R C 0.381 176.534 176.300 -0.244 0.000 0.904 139 R CA 0.286 56.368 56.100 -0.030 0.000 1.052 139 R CB -0.355 29.919 30.300 -0.043 0.000 1.014 139 R HN 0.675 nan 8.270 nan 0.000 0.503 140 N N -3.008 115.306 118.700 -0.645 0.000 3.116 140 N HA 0.194 4.934 4.740 0.000 0.000 0.244 140 N C 0.084 174.956 175.510 -1.063 0.000 1.485 140 N CA -0.094 52.361 53.050 -0.993 0.000 0.884 140 N CB 0.220 38.502 38.487 -0.342 0.000 1.415 140 N HN -0.214 nan 8.380 nan 0.000 0.524 141 A N -0.487 121.924 122.820 -0.680 0.000 1.978 141 A HA -0.202 4.118 4.320 0.000 0.000 0.220 141 A C 1.731 179.237 177.584 -0.129 0.000 1.170 141 A CA 1.836 53.742 52.037 -0.217 0.000 0.636 141 A CB -0.906 18.096 19.000 0.003 0.000 0.810 141 A HN 0.775 nan 8.150 nan 0.000 0.448 142 E N -0.131 119.993 120.200 -0.126 0.000 2.028 142 E HA -0.203 4.147 4.350 0.000 0.000 0.191 142 E C 1.937 178.518 176.600 -0.031 0.000 0.988 142 E CA 1.368 57.738 56.400 -0.050 0.000 0.799 142 E CB -0.151 29.533 29.700 -0.027 0.000 0.755 142 E HN 0.762 nan 8.360 nan 0.000 0.447 143 E N 0.370 120.541 120.200 -0.050 0.000 2.110 143 E HA -0.210 4.140 4.350 0.000 0.000 0.193 143 E C 1.971 178.504 176.600 -0.111 0.000 0.988 143 E CA 1.112 57.518 56.400 0.011 0.000 0.804 143 E CB -0.197 29.532 29.700 0.047 0.000 0.745 143 E HN 0.182 nan 8.360 nan 0.000 0.458 144 N N 1.224 119.860 118.700 -0.107 0.000 2.120 144 N HA -0.205 4.535 4.740 0.000 0.000 0.188 144 N C 1.691 177.183 175.510 -0.031 0.000 1.024 144 N CA 1.395 54.434 53.050 -0.017 0.000 0.852 144 N CB 0.046 38.619 38.487 0.143 0.000 1.003 144 N HN -0.019 nan 8.380 nan 0.000 0.424 145 K N -0.385 120.003 120.400 -0.020 0.000 2.097 145 K HA 0.014 4.334 4.320 0.000 0.000 0.205 145 K C 1.845 178.434 176.600 -0.019 0.000 1.050 145 K CA 1.018 57.301 56.287 -0.006 0.000 0.938 145 K CB -0.184 32.320 32.500 0.006 0.000 0.718 145 K HN 0.233 nan 8.250 nan 0.000 0.442 146 A N 1.349 124.158 122.820 -0.018 0.000 1.902 146 A HA -0.144 4.176 4.320 0.000 0.000 0.217 146 A C 2.042 179.581 177.584 -0.076 0.000 1.181 146 A CA 1.481 53.538 52.037 0.032 0.000 0.623 146 A CB -0.566 18.549 19.000 0.192 0.000 0.818 146 A HN 0.335 nan 8.150 nan 0.000 0.443 147 I N -0.747 119.625 120.570 -0.330 0.000 2.252 147 I HA -0.281 3.889 4.170 0.000 0.000 0.245 147 I C 2.795 178.808 176.117 -0.173 0.000 1.102 147 I CA 1.671 62.711 61.300 -0.434 0.000 1.385 147 I CB -0.420 37.216 38.000 -0.607 0.000 1.064 147 I HN 0.539 nan 8.210 nan 0.000 0.414 148 Q N 1.341 121.078 119.800 -0.105 0.000 2.096 148 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 148 Q C 1.987 177.981 176.000 -0.011 0.000 0.982 148 Q CA 1.824 57.603 55.803 -0.041 0.000 0.850 148 Q CB 0.023 28.755 28.738 -0.010 0.000 0.901 148 Q HN 0.541 nan 8.270 nan 0.000 0.422 149 E N -0.575 119.625 120.200 0.000 0.000 2.106 149 E HA -0.144 4.206 4.350 0.000 0.000 0.192 149 E C 2.068 178.699 176.600 0.052 0.000 0.984 149 E CA 1.267 57.684 56.400 0.029 0.000 0.806 149 E CB 0.160 29.883 29.700 0.037 0.000 0.750 149 E HN 0.214 nan 8.360 nan 0.000 0.458 150 V N 1.218 121.160 119.914 0.047 0.000 2.323 150 V HA -0.199 3.921 4.120 0.000 0.000 0.244 150 V C 2.273 178.407 176.094 0.066 0.000 1.041 150 V CA 1.787 64.129 62.300 0.070 0.000 1.025 150 V CB -0.511 31.363 31.823 0.085 0.000 0.656 150 V HN 0.293 nan 8.190 nan 0.000 0.451 151 A N -1.326 121.511 122.820 0.029 0.000 1.897 151 A HA -0.175 4.145 4.320 0.000 0.000 0.215 151 A C 1.789 179.434 177.584 0.102 0.000 1.181 151 A CA 1.872 53.935 52.037 0.044 0.000 0.620 151 A CB -0.254 18.743 19.000 -0.006 0.000 0.821 151 A HN 0.554 nan 8.150 nan 0.000 0.443 152 K N -2.243 118.199 120.400 0.069 0.000 3.606 152 K HA -0.198 4.122 4.320 0.000 0.000 0.279 152 K C 0.433 177.059 176.600 0.043 0.000 1.137 152 K CA 1.615 57.939 56.287 0.062 0.000 1.058 152 K CB -2.159 30.391 32.500 0.084 0.000 1.343 152 K HN 0.796 nan 8.250 nan 0.000 0.462 153 T N -2.972 111.609 114.554 0.045 0.000 2.654 153 T HA 0.444 4.794 4.350 0.000 0.000 0.289 153 T C -0.247 174.463 174.700 0.016 0.000 1.062 153 T CA -0.392 61.728 62.100 0.033 0.000 1.041 153 T CB 1.557 70.453 68.868 0.047 0.000 1.417 153 T HN 0.146 nan 8.240 nan 0.000 0.510 154 S N 0.115 115.830 115.700 0.025 0.000 2.533 154 S HA 0.597 5.067 4.470 0.000 0.000 0.282 154 S C 0.005 174.580 174.600 -0.042 0.000 1.304 154 S CA -0.487 57.697 58.200 -0.027 0.000 1.063 154 S CB -0.239 62.964 63.200 0.006 0.000 0.881 154 S HN 1.365 nan 8.310 nan 0.000 0.493 155 A N 3.062 125.793 122.820 -0.149 0.000 2.475 155 A HA 0.719 5.039 4.320 0.000 0.000 0.301 155 A C -0.632 176.846 177.584 -0.177 0.000 1.059 155 A CA -0.947 51.022 52.037 -0.114 0.000 0.710 155 A CB 0.745 19.718 19.000 -0.046 0.000 1.288 155 A HN 0.763 nan 8.150 nan 0.000 0.408 156 F N 1.088 121.042 119.950 0.007 0.000 2.471 156 F HA 0.390 4.917 4.527 -0.000 0.000 0.353 156 F C 0.542 176.318 175.800 -0.039 0.000 1.113 156 F CA 0.464 58.471 58.000 0.012 0.000 1.262 156 F CB 0.690 39.845 39.000 0.257 0.000 1.146 156 F HN 0.341 nan 8.300 nan 0.000 0.578 157 L N 1.554 122.841 121.223 0.107 0.000 2.322 157 L HA 0.464 4.804 4.340 0.000 0.000 0.269 157 L C 0.855 177.797 176.870 0.120 0.000 1.012 157 L CA -0.936 53.872 54.840 -0.054 0.000 0.815 157 L CB 1.553 43.368 42.059 -0.407 0.000 1.295 157 L HN 0.721 nan 8.230 nan 0.000 0.438 158 G N 2.697 111.572 108.800 0.124 0.000 3.401 158 G HA2 0.418 4.378 3.960 0.000 0.000 0.251 158 G HA3 0.418 4.378 3.960 0.000 0.000 0.251 158 G C -0.162 174.868 174.900 0.217 0.000 0.960 158 G CA 0.076 45.321 45.100 0.242 0.000 1.900 158 G HN 0.327 nan 8.290 nan 0.000 0.645 159 I N 0.772 121.401 120.570 0.099 0.000 2.619 159 I HA 0.550 4.720 4.170 0.000 0.000 0.292 159 I C -0.231 175.926 176.117 0.067 0.000 1.100 159 I CA -0.710 60.641 61.300 0.086 0.000 1.043 159 I CB 2.815 40.798 38.000 -0.028 0.000 1.239 159 I HN 0.223 nan 8.210 nan 0.000 0.420 160 T N 0.023 114.660 114.554 0.139 0.000 2.840 160 T HA 0.328 4.678 4.350 0.000 0.000 0.317 160 T C -1.138 173.469 174.700 -0.155 0.000 1.401 160 T CA -0.761 61.363 62.100 0.041 0.000 1.028 160 T CB 2.074 70.855 68.868 -0.145 0.000 1.317 160 T HN 0.672 nan 8.240 nan 0.000 0.495 161 D N -0.214 119.877 120.400 -0.515 0.000 2.788 161 D HA 0.193 4.833 4.640 0.000 0.000 0.289 161 D C 0.636 176.725 176.300 -0.351 0.000 1.340 161 D CA -0.435 53.155 54.000 -0.684 0.000 0.831 161 D CB 0.277 40.231 40.800 -1.411 0.000 1.103 161 D HN 0.752 nan 8.370 nan 0.000 0.476 162 E N -0.033 120.044 120.200 -0.205 0.000 2.110 162 E HA -0.109 4.241 4.350 0.000 0.000 0.193 162 E C 1.899 178.442 176.600 -0.094 0.000 0.988 162 E CA 0.973 57.303 56.400 -0.117 0.000 0.804 162 E CB 0.361 30.026 29.700 -0.058 0.000 0.745 162 E HN 0.135 nan 8.360 nan 0.000 0.458 163 V N 0.452 120.312 119.914 -0.089 0.000 2.307 163 V HA -0.121 3.999 4.120 0.000 0.000 0.245 163 V C 0.942 176.991 176.094 -0.075 0.000 1.045 163 V CA 1.418 63.680 62.300 -0.064 0.000 1.024 163 V CB -0.030 31.766 31.823 -0.044 0.000 0.651 163 V HN 0.158 nan 8.190 nan 0.000 0.449 164 T N 0.183 114.672 114.554 -0.107 0.000 2.965 164 T HA 0.307 4.657 4.350 0.000 0.000 0.306 164 T C -0.693 173.915 174.700 -0.154 0.000 0.991 164 T CA -0.445 61.594 62.100 -0.102 0.000 1.001 164 T CB 1.737 70.560 68.868 -0.076 0.000 0.984 164 T HN 0.296 nan 8.240 nan 0.000 0.446 165 E N 1.871 121.986 120.200 -0.141 0.000 2.652 165 E HA 0.287 4.637 4.350 0.000 0.000 0.255 165 E C 1.427 177.929 176.600 -0.164 0.000 0.952 165 E CA 1.856 58.156 56.400 -0.166 0.000 0.947 165 E CB -0.360 29.277 29.700 -0.105 0.000 0.912 165 E HN 0.945 nan 8.360 nan 0.000 0.489 166 G N 3.978 112.640 108.800 -0.230 0.000 2.241 166 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 166 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 166 G C 0.086 174.924 174.900 -0.103 0.000 0.998 166 G CA 0.295 45.320 45.100 -0.124 0.000 0.621 166 G HN 0.538 nan 8.290 nan 0.000 0.519 167 Q N 0.456 120.137 119.800 -0.199 0.000 2.509 167 Q HA 0.572 4.912 4.340 0.000 0.000 0.236 167 Q C -0.687 175.202 176.000 -0.185 0.000 1.073 167 Q CA -0.624 55.119 55.803 -0.100 0.000 0.867 167 Q CB 0.454 29.151 28.738 -0.068 0.000 1.181 167 Q HN 0.311 nan 8.270 nan 0.000 0.526 168 F N 2.501 122.469 119.950 0.030 0.000 2.443 168 F HA 0.276 4.803 4.527 -0.000 0.000 0.353 168 F C 0.539 176.311 175.800 -0.047 0.000 1.101 168 F CA 0.226 58.249 58.000 0.038 0.000 1.226 168 F CB 0.581 39.687 39.000 0.176 0.000 1.140 168 F HN 0.262 nan 8.300 nan 0.000 0.557 169 M N 3.002 122.634 119.600 0.053 0.000 2.550 169 M HA 0.318 4.798 4.480 0.000 0.000 0.292 169 M C -1.005 175.274 176.300 -0.034 0.000 1.221 169 M CA -1.016 54.255 55.300 -0.049 0.000 0.873 169 M CB 1.881 34.481 32.600 -0.000 0.000 1.727 169 M HN 0.443 nan 8.290 nan 0.000 0.459 170 Y N 0.147 120.521 120.300 0.122 0.000 2.397 170 Y HA 0.136 4.686 4.550 0.000 0.000 0.335 170 Y C 1.706 177.660 175.900 0.090 0.000 1.213 170 Y CA -0.584 57.577 58.100 0.102 0.000 1.391 170 Y CB 0.628 39.141 38.460 0.088 0.000 1.293 170 Y HN 0.545 nan 8.280 nan 0.000 0.557 171 V N -1.385 118.690 119.914 0.268 0.000 2.913 171 V HA -0.186 3.934 4.120 0.000 0.000 0.260 171 V C 1.343 177.518 176.094 0.136 0.000 1.098 171 V CA 1.926 64.338 62.300 0.188 0.000 1.121 171 V CB -1.219 30.723 31.823 0.198 0.000 0.714 171 V HN 0.968 nan 8.190 nan 0.000 0.487 172 T N -2.403 112.243 114.554 0.154 0.000 3.107 172 T HA 0.513 4.863 4.350 0.000 0.000 0.249 172 T C 1.031 175.800 174.700 0.115 0.000 1.096 172 T CA 0.490 62.645 62.100 0.092 0.000 1.012 172 T CB -0.279 68.610 68.868 0.036 0.000 0.977 172 T HN 1.883 nan 8.240 nan 0.000 0.527 173 G N -0.601 108.303 108.800 0.175 0.000 3.067 173 G HA2 0.465 4.425 3.960 0.000 0.000 0.686 173 G HA3 0.465 4.425 3.960 0.000 0.000 0.686 173 G C -0.015 175.021 174.900 0.227 0.000 1.119 173 G CA -0.603 44.592 45.100 0.157 0.000 0.790 173 G HN 1.839 nan 8.290 nan 0.000 0.605 174 G N 0.613 109.519 108.800 0.176 0.000 2.587 174 G HA2 0.354 4.314 3.960 0.000 0.000 0.686 174 G HA3 0.354 4.314 3.960 0.000 0.000 0.686 174 G C -0.223 174.739 174.900 0.103 0.000 1.236 174 G CA -0.055 45.155 45.100 0.184 0.000 0.820 174 G HN 1.077 nan 8.290 nan 0.000 0.645 175 R N -0.373 120.168 120.500 0.068 0.000 2.539 175 R HA 0.409 4.749 4.340 0.000 0.000 0.275 175 R C 0.701 176.948 176.300 -0.088 0.000 1.077 175 R CA -0.767 55.328 56.100 -0.009 0.000 1.097 175 R CB 0.812 31.136 30.300 0.039 0.000 1.018 175 R HN 0.540 nan 8.270 nan 0.000 0.483 176 L N 2.125 123.218 121.223 -0.217 0.000 2.540 176 L HA -0.079 4.261 4.340 0.000 0.000 0.276 176 L C 0.831 177.748 176.870 0.079 0.000 1.212 176 L CA 1.313 56.000 54.840 -0.256 0.000 0.893 176 L CB 0.917 42.945 42.059 -0.051 0.000 1.138 176 L HN 0.689 nan 8.230 nan 0.000 0.491 177 T N 3.410 118.135 114.554 0.284 0.000 3.115 177 T HA 0.045 4.395 4.350 0.000 0.000 0.235 177 T C -0.455 174.378 174.700 0.222 0.000 0.999 177 T CA 0.569 62.826 62.100 0.261 0.000 1.276 177 T CB -0.234 68.819 68.868 0.308 0.000 0.967 177 T HN 0.470 nan 8.240 nan 0.000 0.420 178 Y N 2.943 123.339 120.300 0.160 0.000 2.335 178 Y HA 0.520 5.070 4.550 0.000 0.000 0.323 178 Y C -0.231 175.626 175.900 -0.072 0.000 1.224 178 Y CA -0.967 57.155 58.100 0.037 0.000 1.241 178 Y CB 0.818 39.312 38.460 0.057 0.000 1.235 178 Y HN 0.292 nan 8.280 nan 0.000 0.492 179 S N 3.192 118.131 115.700 -1.268 0.000 2.547 179 S HA 0.358 4.828 4.470 0.000 0.000 0.270 179 S C -1.525 171.834 174.600 -2.069 0.000 1.150 179 S CA -1.067 56.075 58.200 -1.764 0.000 0.850 179 S CB 1.537 64.127 63.200 -1.016 0.000 1.118 179 S HN 0.723 nan 8.310 nan 0.000 0.461 180 N N 0.440 117.566 118.700 -2.624 0.000 2.664 180 N HA 0.322 5.062 4.740 0.000 0.000 0.287 180 N C -1.720 173.092 175.510 -1.163 0.000 1.869 180 N CA -0.461 51.657 53.050 -1.553 0.000 0.832 180 N CB 0.147 37.950 38.487 -1.140 0.000 1.293 180 N HN 0.722 nan 8.380 nan 0.000 0.498 181 W N 1.668 122.540 121.300 -0.714 0.000 2.181 181 W HA 0.196 4.856 4.660 0.000 0.000 0.335 181 W C 1.220 177.614 176.519 -0.208 0.000 1.310 181 W CA -0.537 56.617 57.345 -0.319 0.000 1.226 181 W CB 0.644 29.959 29.460 -0.242 0.000 1.155 181 W HN 0.048 nan 8.180 nan 0.000 0.565 182 K N 3.031 123.546 120.400 0.192 0.000 2.219 182 K HA 0.037 4.357 4.320 0.000 0.000 0.258 182 K C 0.384 177.021 176.600 0.061 0.000 1.008 182 K CA -0.603 55.735 56.287 0.084 0.000 0.928 182 K CB 0.453 33.006 32.500 0.089 0.000 0.983 182 K HN 0.375 nan 8.250 nan 0.000 0.484 183 K N 2.414 122.824 120.400 0.017 0.000 2.491 183 K HA -0.156 4.164 4.320 0.000 0.000 0.279 183 K C -0.795 175.795 176.600 -0.017 0.000 1.026 183 K CA 0.923 57.208 56.287 -0.005 0.000 1.070 183 K CB 0.112 32.606 32.500 -0.011 0.000 0.887 183 K HN 0.720 nan 8.250 nan 0.000 0.481 184 D N 1.707 122.082 120.400 -0.042 0.000 3.090 184 D HA -0.140 4.500 4.640 0.000 0.000 0.215 184 D C -0.740 175.501 176.300 -0.098 0.000 1.140 184 D CA 1.082 55.044 54.000 -0.063 0.000 0.937 184 D CB -0.363 40.416 40.800 -0.035 0.000 1.108 184 D HN 0.613 nan 8.370 nan 0.000 0.420 185 E N 0.345 120.469 120.200 -0.127 0.000 2.221 185 E HA 0.443 4.793 4.350 0.000 0.000 0.268 185 E C -2.217 173.996 176.600 -0.645 0.000 0.933 185 E CA -1.567 54.699 56.400 -0.224 0.000 0.809 185 E CB 1.817 31.518 29.700 0.001 0.000 1.190 185 E HN 0.033 nan 8.360 nan 0.000 0.406 186 P HA 0.161 nan 4.420 nan 0.000 0.285 186 P C -0.137 176.993 177.300 -0.282 0.000 1.259 186 P CA -0.296 62.376 63.100 -0.714 0.000 0.794 186 P CB 0.733 31.771 31.700 -1.103 0.000 0.940 187 N N 1.047 119.682 118.700 -0.108 0.000 2.184 187 N HA -0.008 4.732 4.740 0.000 0.000 0.206 187 N C 0.121 175.645 175.510 0.024 0.000 1.151 187 N CA -0.211 52.821 53.050 -0.031 0.000 0.878 187 N CB -0.705 37.788 38.487 0.010 0.000 1.014 187 N HN 0.290 nan 8.380 nan 0.000 0.512 188 D N 0.819 121.253 120.400 0.056 0.000 2.686 188 D HA -0.276 4.364 4.640 0.000 0.000 0.235 188 D C -0.563 175.770 176.300 0.056 0.000 1.160 188 D CA 0.570 54.606 54.000 0.060 0.000 0.645 188 D CB -1.617 39.192 40.800 0.015 0.000 1.039 188 D HN 0.509 nan 8.370 nan 0.000 0.423 189 H N -0.043 119.033 119.070 0.011 0.000 2.972 189 H HA 0.314 4.870 4.556 0.000 0.000 0.343 189 H C 1.704 177.039 175.328 0.013 0.000 1.054 189 H CA 1.908 57.961 56.048 0.009 0.000 1.412 189 H CB 0.287 30.056 29.762 0.012 0.000 1.385 189 H HN 0.519 nan 8.280 nan 0.000 0.600 190 G N 2.986 111.387 108.800 -0.666 0.000 2.672 190 G HA2 -0.433 3.527 3.960 0.000 0.000 0.324 190 G HA3 -0.433 3.527 3.960 0.000 0.000 0.324 190 G C 1.291 176.122 174.900 -0.115 0.000 1.286 190 G CA 1.836 46.735 45.100 -0.335 0.000 1.004 190 G HN 0.943 nan 8.290 nan 0.000 0.548 191 S N 0.685 116.366 115.700 -0.032 0.000 2.537 191 S HA 0.393 4.863 4.470 0.000 0.000 0.240 191 S C 1.479 176.080 174.600 0.002 0.000 0.981 191 S CA 1.220 59.415 58.200 -0.009 0.000 0.948 191 S CB -0.406 62.803 63.200 0.015 0.000 0.759 191 S HN 2.726 nan 8.310 nan 0.000 0.531 192 G N -0.180 108.628 108.800 0.014 0.000 2.453 192 G HA2 0.237 4.197 3.960 0.000 0.000 0.665 192 G HA3 0.237 4.197 3.960 0.000 0.000 0.665 192 G C -1.602 173.333 174.900 0.060 0.000 1.411 192 G CA -1.057 44.057 45.100 0.023 0.000 0.889 192 G HN 0.245 nan 8.290 nan 0.000 0.651 193 E N 0.646 120.885 120.200 0.067 0.000 2.302 193 E HA 0.407 4.757 4.350 0.000 0.000 0.263 193 E C -0.924 175.736 176.600 0.100 0.000 0.897 193 E CA -0.746 55.715 56.400 0.102 0.000 0.809 193 E CB 1.879 31.660 29.700 0.135 0.000 1.270 193 E HN 0.347 nan 8.360 nan 0.000 0.410 194 D N 0.910 121.350 120.400 0.066 0.000 2.469 194 D HA 0.130 4.770 4.640 0.000 0.000 0.213 194 D C 0.048 176.368 176.300 0.033 0.000 1.135 194 D CA 0.176 54.181 54.000 0.008 0.000 0.834 194 D CB 0.475 41.231 40.800 -0.072 0.000 1.009 194 D HN 0.239 nan 8.370 nan 0.000 0.507 195 c N 0.020 118.649 118.600 0.048 0.000 2.451 195 c HA 0.761 5.331 4.570 0.000 0.000 0.391 195 c C 0.114 174.284 174.090 0.132 0.000 1.286 195 c CA -0.605 55.685 56.329 -0.065 0.000 1.935 195 c CB 2.053 44.430 42.510 -0.221 0.000 2.188 195 c HN -0.092 nan 8.230 nan 0.000 0.523 196 V N 1.071 121.016 119.914 0.051 0.000 2.760 196 V HA 0.673 4.793 4.120 0.000 0.000 0.309 196 V C -0.235 175.779 176.094 -0.135 0.000 1.077 196 V CA -0.287 61.999 62.300 -0.024 0.000 0.910 196 V CB 2.138 33.849 31.823 -0.186 0.000 1.008 196 V HN 1.050 nan 8.190 nan 0.000 0.424 197 T N 1.768 116.174 114.554 -0.246 0.000 2.876 197 T HA 0.728 5.078 4.350 0.000 0.000 0.289 197 T C -0.625 173.885 174.700 -0.317 0.000 1.014 197 T CA -0.506 61.368 62.100 -0.376 0.000 0.986 197 T CB 1.981 70.471 68.868 -0.630 0.000 1.021 197 T HN 0.626 nan 8.240 nan 0.000 0.458 198 I N 4.177 124.562 120.570 -0.308 0.000 2.342 198 I HA 0.508 4.678 4.170 0.000 0.000 0.291 198 I C 0.325 176.383 176.117 -0.098 0.000 1.010 198 I CA -0.842 60.354 61.300 -0.174 0.000 1.308 198 I CB 0.639 38.533 38.000 -0.175 0.000 1.400 198 I HN 0.763 nan 8.210 nan 0.000 0.488 199 V N 4.083 123.985 119.914 -0.021 0.000 3.513 199 V HA 0.357 4.477 4.120 0.000 0.000 0.297 199 V C 0.597 176.690 176.094 -0.000 0.000 1.058 199 V CA -0.526 61.761 62.300 -0.022 0.000 1.003 199 V CB 0.798 32.619 31.823 -0.004 0.000 1.236 199 V HN 0.672 nan 8.190 nan 0.000 0.436 200 D N 1.390 121.791 120.400 0.002 0.000 2.490 200 D HA 0.059 4.699 4.640 0.000 0.000 0.255 200 D C 0.265 176.572 176.300 0.012 0.000 1.248 200 D CA 0.523 54.527 54.000 0.007 0.000 0.887 200 D CB -0.271 40.533 40.800 0.007 0.000 0.978 200 D HN 0.617 nan 8.370 nan 0.000 0.491 201 N N -1.200 117.511 118.700 0.018 0.000 2.028 201 N HA 0.045 4.785 4.740 0.000 0.000 0.230 201 N C 1.426 176.953 175.510 0.028 0.000 1.354 201 N CA 0.580 53.642 53.050 0.019 0.000 0.855 201 N CB 1.996 40.493 38.487 0.016 0.000 1.111 201 N HN 0.271 nan 8.380 nan 0.000 0.480 202 G N 1.493 110.321 108.800 0.047 0.000 2.234 202 G HA2 -0.232 3.728 3.960 0.000 0.000 0.235 202 G HA3 -0.232 3.728 3.960 0.000 0.000 0.235 202 G C 0.069 175.047 174.900 0.131 0.000 0.997 202 G CA 0.064 45.210 45.100 0.078 0.000 0.623 202 G HN 0.158 nan 8.290 nan 0.000 0.514 203 L N -0.091 121.184 121.223 0.086 0.000 2.466 203 L HA 0.546 4.886 4.340 0.000 0.000 0.257 203 L C 0.607 177.636 176.870 0.267 0.000 1.189 203 L CA -0.708 54.172 54.840 0.066 0.000 0.813 203 L CB 0.266 42.340 42.059 0.024 0.000 1.118 203 L HN 0.161 nan 8.230 nan 0.000 0.471 204 W N 0.599 121.830 121.300 -0.115 0.000 2.627 204 W HA 0.438 5.098 4.660 0.000 0.000 0.339 204 W C -0.268 176.305 176.519 0.090 0.000 1.058 204 W CA -1.057 56.206 57.345 -0.136 0.000 1.223 204 W CB 0.743 29.901 29.460 -0.502 0.000 1.389 204 W HN 0.298 nan 8.180 nan 0.000 0.541 205 N N 1.760 120.639 118.700 0.299 0.000 2.310 205 N HA 0.176 4.916 4.740 0.000 0.000 0.292 205 N C -1.309 174.333 175.510 0.220 0.000 1.049 205 N CA -0.457 52.742 53.050 0.248 0.000 0.849 205 N CB 1.282 39.819 38.487 0.085 0.000 1.532 205 N HN 0.349 nan 8.380 nan 0.000 0.479 206 D N 2.439 122.984 120.400 0.241 0.000 2.341 206 D HA 0.383 5.023 4.640 0.000 0.000 0.245 206 D C -0.208 176.167 176.300 0.125 0.000 1.106 206 D CA -0.053 54.069 54.000 0.203 0.000 0.905 206 D CB 1.224 42.146 40.800 0.203 0.000 1.202 206 D HN 0.470 nan 8.370 nan 0.000 0.426 207 I N -0.316 120.329 120.570 0.126 0.000 3.195 207 I HA 0.246 4.416 4.170 0.000 0.000 0.313 207 I C -0.790 175.431 176.117 0.174 0.000 1.237 207 I CA -0.729 60.639 61.300 0.114 0.000 0.963 207 I CB 2.248 40.260 38.000 0.021 0.000 1.278 207 I HN 0.429 nan 8.210 nan 0.000 0.460 208 S N 2.197 118.008 115.700 0.184 0.000 2.525 208 S HA 0.036 4.506 4.470 0.000 0.000 0.285 208 S C 1.152 175.914 174.600 0.270 0.000 1.283 208 S CA -0.142 58.169 58.200 0.185 0.000 1.072 208 S CB 0.048 63.346 63.200 0.163 0.000 0.867 208 S HN 0.729 nan 8.310 nan 0.000 0.492 209 c N 4.392 123.094 118.600 0.170 0.000 2.422 209 c HA -0.013 4.557 4.570 0.000 0.000 0.286 209 c C 2.370 176.570 174.090 0.182 0.000 1.412 209 c CA 0.270 56.668 56.329 0.115 0.000 1.786 209 c CB -1.408 41.102 42.510 -0.001 0.000 1.835 209 c HN 0.860 nan 8.230 nan 0.000 0.533 210 Q N 0.623 120.535 119.800 0.187 0.000 2.424 210 Q HA 0.324 4.664 4.340 0.000 0.000 0.204 210 Q C 1.033 177.159 176.000 0.210 0.000 0.933 210 Q CA 0.365 56.266 55.803 0.163 0.000 0.929 210 Q CB -0.215 28.587 28.738 0.106 0.000 1.037 210 Q HN 0.667 nan 8.270 nan 0.000 0.511 211 A N 0.059 123.058 122.820 0.299 0.000 2.366 211 A HA 0.453 4.773 4.320 0.000 0.000 0.249 211 A C -0.061 177.690 177.584 0.278 0.000 1.084 211 A CA -0.326 51.850 52.037 0.233 0.000 0.794 211 A CB 0.546 19.695 19.000 0.249 0.000 1.034 211 A HN 0.128 nan 8.150 nan 0.000 0.491 212 S N 1.339 117.032 115.700 -0.012 0.000 2.429 212 S HA 0.543 5.013 4.470 0.000 0.000 0.302 212 S C -0.489 173.859 174.600 -0.421 0.000 1.115 212 S CA -0.418 57.769 58.200 -0.022 0.000 1.095 212 S CB 0.109 63.294 63.200 -0.025 0.000 0.987 212 S HN 0.686 nan 8.310 nan 0.000 0.474 213 H N 0.544 119.619 119.070 0.009 0.000 2.946 213 H HA 0.336 4.892 4.556 -0.000 0.000 0.365 213 H C -0.197 175.125 175.328 -0.009 0.000 1.197 213 H CA -0.654 55.273 56.048 -0.202 0.000 1.131 213 H CB 1.326 30.622 29.762 -0.776 0.000 1.849 213 H HN 0.381 nan 8.280 nan 0.000 0.555 214 T N 1.447 116.058 114.554 0.096 0.000 2.908 214 T HA 0.207 4.557 4.350 0.000 0.000 0.301 214 T C 0.445 175.221 174.700 0.127 0.000 1.019 214 T CA -0.165 61.993 62.100 0.097 0.000 1.152 214 T CB 0.022 68.934 68.868 0.073 0.000 0.966 214 T HN 0.547 nan 8.240 nan 0.000 0.540 215 A N 3.932 126.818 122.820 0.109 0.000 2.347 215 A HA 0.540 4.860 4.320 0.000 0.000 0.287 215 A C -0.161 177.443 177.584 0.033 0.000 1.199 215 A CA -0.539 51.554 52.037 0.094 0.000 0.851 215 A CB 0.192 19.231 19.000 0.065 0.000 1.118 215 A HN 0.687 nan 8.150 nan 0.000 0.525 216 V N 3.285 123.218 119.914 0.031 0.000 2.443 216 V HA 0.256 4.376 4.120 0.000 0.000 0.293 216 V C -0.179 175.905 176.094 -0.017 0.000 1.021 216 V CA -0.657 61.644 62.300 0.002 0.000 0.848 216 V CB 1.017 32.832 31.823 -0.014 0.000 0.998 216 V HN 1.012 nan 8.190 nan 0.000 0.424 217 c N 3.722 122.286 118.600 -0.058 0.000 2.364 217 c HA 0.678 5.248 4.570 0.000 0.000 0.356 217 c C 0.295 174.167 174.090 -0.364 0.000 1.201 217 c CA -0.560 55.630 56.329 -0.232 0.000 2.227 217 c CB 1.062 43.400 42.510 -0.288 0.000 2.387 217 c HN 0.959 nan 8.230 nan 0.000 0.546 218 E N 0.792 120.637 120.200 -0.591 0.000 2.222 218 E HA 0.667 5.017 4.350 0.000 0.000 0.267 218 E C -1.800 174.179 176.600 -1.034 0.000 0.884 218 E CA -0.312 55.719 56.400 -0.615 0.000 0.764 218 E CB 0.975 30.580 29.700 -0.158 0.000 1.169 218 E HN 0.549 nan 8.360 nan 0.000 0.413 219 F N 2.860 122.545 119.950 -0.442 0.000 2.563 219 F HA 0.440 4.967 4.527 0.001 0.000 0.316 219 F C -2.119 173.606 175.800 -0.124 0.000 1.076 219 F CA -2.381 55.472 58.000 -0.245 0.000 0.921 219 F CB 1.574 40.416 39.000 -0.265 0.000 1.209 219 F HN 0.357 nan 8.300 nan 0.000 0.462 220 P HA 0.116 nan 4.420 nan 0.000 0.266 220 P C -0.536 176.822 177.300 0.097 0.000 1.193 220 P CA -0.016 63.126 63.100 0.070 0.000 0.770 220 P CB 0.446 32.190 31.700 0.072 0.000 0.836 221 A N 0.000 122.843 122.820 0.038 0.000 2.254 221 A HA 0.000 4.320 4.320 0.000 0.000 0.244 221 A CA 0.000 52.055 52.037 0.030 0.000 0.836 221 A CB 0.000 19.005 19.000 0.008 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486