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 1rtm_1_2 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 1.140 121.709 120.570 -0.002 0.000 2.113 74 I HA -0.324 3.849 4.170 0.005 0.000 0.242 74 I C 2.307 178.423 176.117 -0.002 0.000 1.064 74 I CA 2.315 63.614 61.300 -0.002 0.000 1.320 74 I CB -0.427 37.572 38.000 -0.002 0.000 1.028 74 I HN 0.516 nan 8.210 nan 0.000 0.406 75 E N 0.382 120.581 120.200 -0.002 0.000 2.118 75 E HA -0.169 4.184 4.350 0.005 0.000 0.195 75 E C 2.189 178.788 176.600 -0.002 0.000 0.992 75 E CA 1.163 57.562 56.400 -0.002 0.000 0.804 75 E CB -0.259 29.440 29.700 -0.002 0.000 0.741 75 E HN 0.312 nan 8.360 nan 0.000 0.458 76 V N 0.930 120.842 119.914 -0.002 0.000 2.307 76 V HA -0.244 3.879 4.120 0.005 0.000 0.245 76 V C 2.018 178.110 176.094 -0.003 0.000 1.045 76 V CA 1.670 63.968 62.300 -0.002 0.000 1.024 76 V CB -0.349 31.473 31.823 -0.002 0.000 0.651 76 V HN 0.203 nan 8.190 nan 0.000 0.449 77 K N -0.379 120.019 120.400 -0.003 0.000 2.032 77 K HA -0.216 4.107 4.320 0.005 0.000 0.209 77 K C 2.125 178.723 176.600 -0.003 0.000 1.048 77 K CA 1.535 57.820 56.287 -0.003 0.000 0.927 77 K CB -0.437 32.061 32.500 -0.002 0.000 0.712 77 K HN 0.232 nan 8.250 nan 0.000 0.441 78 L N 1.027 122.249 121.223 -0.003 0.000 2.046 78 L HA -0.140 4.203 4.340 0.005 0.000 0.208 78 L C 2.193 179.061 176.870 -0.003 0.000 1.077 78 L CA 1.772 56.611 54.840 -0.003 0.000 0.747 78 L CB -0.684 41.374 42.059 -0.002 0.000 0.896 78 L HN 0.133 nan 8.230 nan 0.000 0.432 79 A N -0.731 122.088 122.820 -0.003 0.000 1.898 79 A HA -0.225 4.098 4.320 0.005 0.000 0.216 79 A C 2.101 179.682 177.584 -0.004 0.000 1.181 79 A CA 1.924 53.959 52.037 -0.003 0.000 0.620 79 A CB -0.901 18.097 19.000 -0.003 0.000 0.819 79 A HN 0.664 nan 8.150 nan 0.000 0.442 80 N N -0.703 117.995 118.700 -0.004 0.000 2.166 80 N HA -0.122 4.621 4.740 0.005 0.000 0.186 80 N C 1.772 177.280 175.510 -0.004 0.000 1.019 80 N CA 1.564 54.611 53.050 -0.004 0.000 0.856 80 N CB -0.240 38.245 38.487 -0.004 0.000 0.993 80 N HN 0.481 nan 8.380 nan 0.000 0.426 81 M N 0.522 120.119 119.600 -0.004 0.000 2.288 81 M HA -0.068 4.415 4.480 0.005 0.000 0.266 81 M C 1.628 177.925 176.300 -0.004 0.000 1.072 81 M CA 1.158 56.455 55.300 -0.004 0.000 1.132 81 M CB 0.029 32.626 32.600 -0.004 0.000 1.386 81 M HN 0.116 nan 8.290 nan 0.000 0.432 82 E N 0.603 120.800 120.200 -0.004 0.000 2.106 82 E HA -0.139 4.214 4.350 0.005 0.000 0.192 82 E C 2.126 178.723 176.600 -0.005 0.000 0.984 82 E CA 1.183 57.581 56.400 -0.004 0.000 0.806 82 E CB -0.097 29.601 29.700 -0.004 0.000 0.750 82 E HN 0.502 nan 8.360 nan 0.000 0.458 83 A N 1.604 124.421 122.820 -0.005 0.000 1.873 83 A HA -0.194 4.129 4.320 0.005 0.000 0.215 83 A C 2.001 179.582 177.584 -0.006 0.000 1.186 83 A CA 1.123 53.157 52.037 -0.006 0.000 0.616 83 A CB -0.251 18.745 19.000 -0.006 0.000 0.823 83 A HN 0.058 nan 8.150 nan 0.000 0.442 84 E N 0.053 120.249 120.200 -0.006 0.000 2.085 84 E HA -0.174 4.179 4.350 0.005 0.000 0.194 84 E C 1.994 178.589 176.600 -0.007 0.000 0.994 84 E CA 1.130 57.526 56.400 -0.007 0.000 0.801 84 E CB -0.422 29.275 29.700 -0.006 0.000 0.743 84 E HN 0.728 nan 8.360 nan 0.000 0.453 85 I N 1.341 121.907 120.570 -0.006 0.000 2.179 85 I HA -0.318 3.855 4.170 0.005 0.000 0.242 85 I C 1.959 178.072 176.117 -0.007 0.000 1.088 85 I CA 1.220 62.517 61.300 -0.006 0.000 1.357 85 I CB -0.405 37.592 38.000 -0.005 0.000 1.051 85 I HN 0.132 nan 8.210 nan 0.000 0.409 86 N N -0.099 118.596 118.700 -0.007 0.000 2.104 86 N HA -0.178 4.565 4.740 0.005 0.000 0.190 86 N C 1.660 177.165 175.510 -0.009 0.000 1.024 86 N CA 1.876 54.922 53.050 -0.008 0.000 0.853 86 N CB -0.182 38.301 38.487 -0.007 0.000 1.008 86 N HN 0.300 nan 8.380 nan 0.000 0.424 87 T N 1.227 115.776 114.554 -0.010 0.000 2.746 87 T HA -0.094 4.259 4.350 0.005 0.000 0.267 87 T C 1.814 176.507 174.700 -0.012 0.000 1.039 87 T CA 0.633 62.727 62.100 -0.011 0.000 1.142 87 T CB -0.253 68.609 68.868 -0.010 0.000 0.866 87 T HN 0.075 nan 8.240 nan 0.000 0.444 88 L N 1.151 122.368 121.223 -0.011 0.000 2.056 88 L HA 0.035 4.378 4.340 0.005 0.000 0.207 88 L C 2.189 179.052 176.870 -0.012 0.000 1.078 88 L CA 1.735 56.568 54.840 -0.011 0.000 0.749 88 L CB -0.555 41.498 42.059 -0.010 0.000 0.901 88 L HN 0.122 nan 8.230 nan 0.000 0.433 89 K N -1.323 119.070 120.400 -0.011 0.000 2.057 89 K HA -0.106 4.217 4.320 0.005 0.000 0.207 89 K C 2.097 178.689 176.600 -0.014 0.000 1.049 89 K CA 1.565 57.845 56.287 -0.011 0.000 0.931 89 K CB -0.182 32.313 32.500 -0.009 0.000 0.714 89 K HN 0.248 nan 8.250 nan 0.000 0.440 90 S N 0.936 116.627 115.700 -0.014 0.000 2.383 90 S HA -0.118 4.355 4.470 0.005 0.000 0.227 90 S C 1.827 176.415 174.600 -0.020 0.000 1.026 90 S CA 1.059 59.248 58.200 -0.017 0.000 0.981 90 S CB -0.023 63.166 63.200 -0.017 0.000 0.818 90 S HN 0.275 nan 8.310 nan 0.000 0.472 91 K N 0.784 121.172 120.400 -0.019 0.000 2.097 91 K HA -0.049 4.274 4.320 0.005 0.000 0.205 91 K C 2.076 178.663 176.600 -0.021 0.000 1.050 91 K CA 0.926 57.201 56.287 -0.020 0.000 0.938 91 K CB -0.205 32.285 32.500 -0.017 0.000 0.718 91 K HN 0.215 nan 8.250 nan 0.000 0.442 92 L N 1.849 123.061 121.223 -0.020 0.000 2.093 92 L HA -0.104 4.239 4.340 0.005 0.000 0.208 92 L C 2.167 179.023 176.870 -0.024 0.000 1.085 92 L CA 1.762 56.590 54.840 -0.022 0.000 0.755 92 L CB -0.471 41.576 42.059 -0.020 0.000 0.904 92 L HN 0.270 nan 8.230 nan 0.000 0.435 93 E N -0.496 119.690 120.200 -0.023 0.000 2.110 93 E HA -0.250 4.103 4.350 0.005 0.000 0.193 93 E C 2.262 178.844 176.600 -0.030 0.000 0.988 93 E CA 1.389 57.775 56.400 -0.024 0.000 0.804 93 E CB -0.203 29.484 29.700 -0.022 0.000 0.745 93 E HN 0.606 nan 8.360 nan 0.000 0.458 94 L N 0.605 121.809 121.223 -0.031 0.000 2.017 94 L HA -0.174 4.169 4.340 0.005 0.000 0.208 94 L C 2.446 179.297 176.870 -0.031 0.000 1.073 94 L CA 1.790 56.608 54.840 -0.038 0.000 0.745 94 L CB -0.507 41.529 42.059 -0.037 0.000 0.894 94 L HN 0.247 nan 8.230 nan 0.000 0.432 95 T N -0.208 114.333 114.554 -0.022 0.000 2.720 95 T HA -0.226 4.127 4.350 0.005 0.000 0.268 95 T C 1.531 176.232 174.700 0.002 0.000 1.037 95 T CA 2.030 64.124 62.100 -0.010 0.000 1.144 95 T CB -0.463 68.395 68.868 -0.017 0.000 0.864 95 T HN 0.488 nan 8.240 nan 0.000 0.444 96 N N 0.314 119.004 118.700 -0.018 0.000 2.084 96 N HA -0.062 4.681 4.740 0.005 0.000 0.190 96 N C 2.046 177.541 175.510 -0.025 0.000 1.030 96 N CA 0.872 53.910 53.050 -0.020 0.000 0.849 96 N CB -0.018 38.447 38.487 -0.037 0.000 1.012 96 N HN 0.350 nan 8.380 nan 0.000 0.423 97 K N 0.675 121.050 120.400 -0.042 0.000 2.026 97 K HA -0.139 4.183 4.320 0.005 0.000 0.208 97 K C 2.019 178.589 176.600 -0.050 0.000 1.048 97 K CA 0.899 57.147 56.287 -0.064 0.000 0.929 97 K CB -0.270 32.188 32.500 -0.071 0.000 0.713 97 K HN 0.076 nan 8.250 nan 0.000 0.439 98 L N 1.103 122.310 121.223 -0.027 0.000 2.083 98 L HA -0.201 4.142 4.340 0.005 0.000 0.209 98 L C 2.378 179.283 176.870 0.058 0.000 1.083 98 L CA 1.827 56.674 54.840 0.012 0.000 0.752 98 L CB -0.718 41.342 42.059 0.001 0.000 0.899 98 L HN 0.323 nan 8.230 nan 0.000 0.433 99 H N -0.433 118.608 119.070 -0.048 0.000 2.321 99 H HA -0.146 4.412 4.556 0.005 0.000 0.300 99 H C 1.907 177.137 175.328 -0.163 0.000 1.087 99 H CA 1.655 57.666 56.048 -0.061 0.000 1.319 99 H CB 0.210 29.938 29.762 -0.057 0.000 1.379 99 H HN 0.451 nan 8.280 nan 0.000 0.501 100 A N 0.823 123.411 122.820 -0.386 0.000 1.902 100 A HA -0.187 4.136 4.320 0.005 0.000 0.217 100 A C 2.401 179.609 177.584 -0.626 0.000 1.181 100 A CA 1.393 52.853 52.037 -0.961 0.000 0.623 100 A CB -1.277 17.157 19.000 -0.942 0.000 0.818 100 A HN 0.551 nan 8.150 nan 0.000 0.443 101 F N 2.031 121.738 119.950 -0.406 0.000 2.126 101 F HA -0.218 4.312 4.527 0.005 0.000 0.299 101 F C 2.725 178.399 175.800 -0.211 0.000 1.096 101 F CA 2.150 59.998 58.000 -0.253 0.000 1.255 101 F CB -0.354 38.548 39.000 -0.162 0.000 0.997 101 F HN 0.315 nan 8.300 nan 0.000 0.479 102 S N -0.225 115.395 115.700 -0.134 0.000 2.423 102 S HA -0.157 4.316 4.470 0.005 0.000 0.231 102 S C 1.662 176.121 174.600 -0.236 0.000 1.014 102 S CA 1.069 59.157 58.200 -0.186 0.000 0.965 102 S CB -0.501 62.660 63.200 -0.066 0.000 0.785 102 S HN 0.341 nan 8.310 nan 0.000 0.495 103 M N 1.175 120.604 119.600 -0.285 0.000 2.530 103 M HA 0.301 4.784 4.480 0.005 0.000 0.231 103 M C 1.539 177.849 176.300 0.017 0.000 1.180 103 M CA 0.469 55.712 55.300 -0.096 0.000 0.985 103 M CB -0.861 31.763 32.600 0.040 0.000 1.623 103 M HN 0.670 nan 8.290 nan 0.000 0.475 104 G N 1.075 109.779 108.800 -0.159 0.000 2.157 104 G HA2 -0.259 3.704 3.960 0.005 0.000 0.248 104 G HA3 -0.259 3.704 3.960 0.005 0.000 0.248 104 G C 0.312 175.169 174.900 -0.072 0.000 0.979 104 G CA 0.110 45.139 45.100 -0.118 0.000 0.650 104 G HN 0.470 nan 8.290 nan 0.000 0.529 105 K N 0.975 121.280 120.400 -0.159 0.000 2.436 105 K HA 0.247 4.570 4.320 0.005 0.000 0.282 105 K C 0.268 176.839 176.600 -0.048 0.000 1.044 105 K CA -0.018 56.210 56.287 -0.098 0.000 1.028 105 K CB 0.250 32.546 32.500 -0.340 0.000 0.919 105 K HN 0.006 nan 8.250 nan 0.000 0.474 106 K N 2.275 122.682 120.400 0.010 0.000 2.143 106 K HA 0.131 4.454 4.320 0.005 0.000 0.272 106 K C -0.302 176.315 176.600 0.028 0.000 1.001 106 K CA -0.395 55.906 56.287 0.023 0.000 0.915 106 K CB 1.543 34.063 32.500 0.034 0.000 1.047 106 K HN 0.538 nan 8.250 nan 0.000 0.458 107 S N 0.738 116.462 115.700 0.040 0.000 2.575 107 S HA 0.145 4.618 4.470 0.005 0.000 0.295 107 S C 1.195 175.805 174.600 0.018 0.000 1.267 107 S CA 0.899 59.117 58.200 0.030 0.000 1.074 107 S CB -0.197 63.023 63.200 0.033 0.000 0.829 107 S HN 0.821 nan 8.310 nan 0.000 0.497 108 G N 2.445 111.250 108.800 0.009 0.000 2.153 108 G HA2 -0.227 3.736 3.960 0.005 0.000 0.252 108 G HA3 -0.227 3.736 3.960 0.005 0.000 0.252 108 G C -0.136 174.767 174.900 0.004 0.000 0.994 108 G CA 0.131 45.235 45.100 0.006 0.000 0.698 108 G HN 0.520 nan 8.290 nan 0.000 0.521 109 K N -0.043 120.360 120.400 0.004 0.000 2.328 109 K HA 0.466 4.789 4.320 0.005 0.000 0.246 109 K C 0.422 176.997 176.600 -0.042 0.000 0.955 109 K CA -0.905 55.380 56.287 -0.003 0.000 0.817 109 K CB 1.544 34.061 32.500 0.028 0.000 1.208 109 K HN 0.216 nan 8.250 nan 0.000 0.432 110 K N 0.821 121.143 120.400 -0.130 0.000 2.355 110 K HA 0.098 4.420 4.320 0.005 0.000 0.270 110 K C -0.132 176.263 176.600 -0.342 0.000 1.003 110 K CA -0.139 55.981 56.287 -0.278 0.000 0.957 110 K CB 0.242 32.434 32.500 -0.515 0.000 0.939 110 K HN 0.313 nan 8.250 nan 0.000 0.482 111 F N 4.178 123.921 119.950 -0.345 0.000 2.404 111 F HA 0.305 4.836 4.527 0.006 0.000 0.358 111 F C -1.086 174.592 175.800 -0.203 0.000 1.120 111 F CA -1.271 56.618 58.000 -0.185 0.000 1.144 111 F CB -0.021 38.975 39.000 -0.007 0.000 1.133 111 F HN 0.242 nan 8.300 nan 0.000 0.495 112 F N 5.721 125.654 119.950 -0.028 0.000 2.443 112 F HA 0.677 5.206 4.527 0.004 0.000 0.335 112 F C -0.164 175.417 175.800 -0.364 0.000 1.104 112 F CA -0.995 56.900 58.000 -0.175 0.000 1.013 112 F CB 1.653 40.621 39.000 -0.052 0.000 1.136 112 F HN 0.331 nan 8.300 nan 0.000 0.470 113 V N 1.912 121.738 119.914 -0.147 0.000 3.120 113 V HA 0.782 4.905 4.120 0.005 0.000 0.303 113 V C -1.230 174.807 176.094 -0.095 0.000 1.238 113 V CA -0.133 62.052 62.300 -0.191 0.000 1.008 113 V CB 2.472 34.045 31.823 -0.417 0.000 1.064 113 V HN 0.876 nan 8.190 nan 0.000 0.434 114 T N 2.701 117.169 114.554 -0.143 0.000 2.883 114 T HA 0.437 4.790 4.350 0.005 0.000 0.301 114 T C -0.035 174.502 174.700 -0.272 0.000 1.158 114 T CA 0.045 62.025 62.100 -0.200 0.000 1.007 114 T CB 1.574 70.271 68.868 -0.284 0.000 1.186 114 T HN 1.005 nan 8.240 nan 0.000 0.499 115 N N 1.599 120.195 118.700 -0.174 0.000 2.236 115 N HA 0.082 4.825 4.740 0.005 0.000 0.196 115 N C 0.347 175.856 175.510 -0.002 0.000 1.114 115 N CA 0.107 53.113 53.050 -0.073 0.000 0.859 115 N CB -0.338 38.156 38.487 0.012 0.000 0.982 115 N HN 0.823 nan 8.380 nan 0.000 0.493 116 H N -1.189 117.897 119.070 0.027 0.000 3.109 116 H HA -0.152 4.406 4.556 0.004 0.000 0.245 116 H C -0.715 174.622 175.328 0.015 0.000 1.187 116 H CA 1.037 57.096 56.048 0.018 0.000 1.136 116 H CB -1.729 28.042 29.762 0.015 0.000 1.243 116 H HN 0.598 nan 8.280 nan 0.000 0.328 117 E N 1.252 121.504 120.200 0.086 0.000 2.227 117 E HA 0.362 4.715 4.350 0.005 0.000 0.282 117 E C -0.024 176.608 176.600 0.054 0.000 1.015 117 E CA -0.579 55.859 56.400 0.064 0.000 0.823 117 E CB 0.905 30.635 29.700 0.049 0.000 1.081 117 E HN 0.226 nan 8.360 nan 0.000 0.396 118 R N 4.525 125.048 120.500 0.038 0.000 2.312 118 R HA 0.496 4.839 4.340 0.005 0.000 0.311 118 R C -0.005 176.321 176.300 0.044 0.000 1.004 118 R CA -0.127 55.987 56.100 0.023 0.000 0.902 118 R CB 1.119 31.395 30.300 -0.040 0.000 1.073 118 R HN 0.562 nan 8.270 nan 0.000 0.457 119 M N 0.087 119.749 119.600 0.103 0.000 2.833 119 M HA 0.539 5.022 4.480 0.005 0.000 0.270 119 M C -2.983 173.482 176.300 0.276 0.000 1.209 119 M CA -2.524 52.855 55.300 0.132 0.000 0.826 119 M CB 2.161 34.820 32.600 0.097 0.000 1.657 119 M HN 0.147 nan 8.290 nan 0.000 0.492 120 P HA 0.155 nan 4.420 nan 0.000 0.271 120 P C -0.078 177.353 177.300 0.219 0.000 1.233 120 P CA -0.237 63.048 63.100 0.310 0.000 0.789 120 P CB 0.322 32.118 31.700 0.160 0.000 0.951 121 F N 1.821 121.636 119.950 -0.225 0.000 2.126 121 F HA -0.244 4.285 4.527 0.003 0.000 0.299 121 F C 2.228 177.877 175.800 -0.252 0.000 1.096 121 F CA 2.427 60.053 58.000 -0.624 0.000 1.255 121 F CB -0.836 37.548 39.000 -1.027 0.000 0.997 121 F HN 0.281 nan 8.300 nan 0.000 0.479 122 S N -0.108 115.521 115.700 -0.119 0.000 2.370 122 S HA -0.268 4.205 4.470 0.005 0.000 0.226 122 S C 2.002 176.500 174.600 -0.170 0.000 1.033 122 S CA 1.499 59.615 58.200 -0.140 0.000 1.011 122 S CB -0.740 62.442 63.200 -0.030 0.000 0.852 122 S HN 0.487 nan 8.310 nan 0.000 0.457 123 K N 0.732 121.072 120.400 -0.099 0.000 2.097 123 K HA 0.056 4.379 4.320 0.005 0.000 0.205 123 K C 2.190 178.725 176.600 -0.109 0.000 1.050 123 K CA 1.200 57.446 56.287 -0.069 0.000 0.938 123 K CB -0.507 31.991 32.500 -0.003 0.000 0.718 123 K HN 0.282 nan 8.250 nan 0.000 0.442 124 V N 2.067 121.888 119.914 -0.155 0.000 2.295 124 V HA -0.272 3.851 4.120 0.005 0.000 0.246 124 V C 2.133 178.060 176.094 -0.278 0.000 1.049 124 V CA 1.732 63.930 62.300 -0.171 0.000 1.024 124 V CB -0.412 31.327 31.823 -0.140 0.000 0.648 124 V HN 0.292 nan 8.190 nan 0.000 0.447 125 K N 0.163 120.277 120.400 -0.476 0.000 2.032 125 K HA -0.193 4.130 4.320 0.005 0.000 0.209 125 K C 2.329 178.797 176.600 -0.221 0.000 1.048 125 K CA 1.617 57.661 56.287 -0.406 0.000 0.927 125 K CB -0.475 31.731 32.500 -0.491 0.000 0.712 125 K HN 0.484 nan 8.250 nan 0.000 0.441 126 A N 1.427 124.142 122.820 -0.176 0.000 1.877 126 A HA -0.172 4.150 4.320 0.005 0.000 0.216 126 A C 2.097 179.635 177.584 -0.078 0.000 1.186 126 A CA 1.211 53.187 52.037 -0.103 0.000 0.620 126 A CB -0.571 18.383 19.000 -0.077 0.000 0.822 126 A HN 0.219 nan 8.150 nan 0.000 0.443 127 L N -0.014 121.163 121.223 -0.076 0.000 1.994 127 L HA -0.171 4.172 4.340 0.005 0.000 0.208 127 L C 2.523 179.367 176.870 -0.043 0.000 1.071 127 L CA 2.192 57.006 54.840 -0.044 0.000 0.745 127 L CB -1.047 40.994 42.059 -0.031 0.000 0.892 127 L HN 0.497 nan 8.230 nan 0.000 0.431 128 c N -1.241 117.308 118.600 -0.085 0.000 2.425 128 c HA -0.096 4.477 4.570 0.005 0.000 0.277 128 c C 2.871 176.901 174.090 -0.099 0.000 1.280 128 c CA 1.069 57.331 56.329 -0.111 0.000 1.744 128 c CB -1.183 41.220 42.510 -0.178 0.000 1.989 128 c HN 0.609 nan 8.230 nan 0.000 0.491 129 S N 0.163 115.809 115.700 -0.091 0.000 2.402 129 S HA -0.188 4.285 4.470 0.005 0.000 0.229 129 S C 1.801 176.388 174.600 -0.021 0.000 1.021 129 S CA 1.202 59.364 58.200 -0.063 0.000 0.974 129 S CB -0.392 62.769 63.200 -0.065 0.000 0.800 129 S HN 0.747 nan 8.310 nan 0.000 0.484 130 E N 0.830 121.021 120.200 -0.015 0.000 2.204 130 E HA -0.064 4.288 4.350 0.005 0.000 0.195 130 E C 1.081 177.706 176.600 0.041 0.000 0.990 130 E CA 0.734 57.139 56.400 0.007 0.000 0.821 130 E CB -0.021 29.680 29.700 0.002 0.000 0.750 130 E HN 0.448 nan 8.360 nan 0.000 0.477 131 L N 0.203 121.470 121.223 0.074 0.000 2.653 131 L HA 0.231 4.573 4.340 0.005 0.000 0.231 131 L C 0.133 177.157 176.870 0.256 0.000 1.153 131 L CA -0.295 54.645 54.840 0.167 0.000 0.933 131 L CB 0.264 42.484 42.059 0.268 0.000 1.175 131 L HN 0.030 nan 8.230 nan 0.000 0.473 132 R N 0.204 120.784 120.500 0.133 0.000 3.651 132 R HA -0.137 4.206 4.340 0.005 0.000 0.292 132 R C 0.256 176.616 176.300 0.100 0.000 1.161 132 R CA 0.741 56.913 56.100 0.119 0.000 0.787 132 R CB -2.414 27.970 30.300 0.139 0.000 1.249 132 R HN 0.528 nan 8.270 nan 0.000 0.476 133 G N -1.034 107.690 108.800 -0.128 0.000 3.209 133 G HA2 0.766 4.729 3.960 0.005 0.000 0.236 133 G HA3 0.766 4.729 3.960 0.005 0.000 0.236 133 G C -0.282 174.387 174.900 -0.385 0.000 1.329 133 G CA 0.376 45.095 45.100 -0.636 0.000 1.015 133 G HN 0.230 nan 8.290 nan 0.000 0.571 134 T N -3.393 110.904 114.554 -0.427 0.000 2.864 134 T HA 0.572 4.925 4.350 0.005 0.000 0.299 134 T C -0.569 174.009 174.700 -0.204 0.000 1.166 134 T CA -0.613 61.346 62.100 -0.235 0.000 1.007 134 T CB 1.311 70.088 68.868 -0.151 0.000 1.219 134 T HN 0.589 nan 8.240 nan 0.000 0.506 135 V N 1.788 121.627 119.914 -0.125 0.000 2.655 135 V HA 0.478 4.601 4.120 0.005 0.000 0.300 135 V C 1.399 177.496 176.094 0.005 0.000 1.044 135 V CA -0.349 61.912 62.300 -0.064 0.000 1.095 135 V CB 0.020 31.818 31.823 -0.042 0.000 0.952 135 V HN 1.273 nan 8.190 nan 0.000 0.485 136 A N 6.585 129.427 122.820 0.038 0.000 2.567 136 A HA 0.387 4.710 4.320 0.005 0.000 0.240 136 A C -0.194 177.431 177.584 0.069 0.000 1.053 136 A CA 0.410 52.512 52.037 0.107 0.000 0.755 136 A CB -0.363 18.666 19.000 0.049 0.000 0.978 136 A HN 0.749 nan 8.150 nan 0.000 0.507 137 I N 4.473 125.118 120.570 0.124 0.000 2.478 137 I HA 0.306 4.479 4.170 0.005 0.000 0.287 137 I C -2.549 173.639 176.117 0.119 0.000 1.042 137 I CA -2.080 59.272 61.300 0.088 0.000 1.067 137 I CB 2.819 40.842 38.000 0.038 0.000 1.233 137 I HN 0.377 nan 8.210 nan 0.000 0.431 138 P HA 0.320 nan 4.420 nan 0.000 0.291 138 P C -0.043 177.403 177.300 0.244 0.000 1.340 138 P CA -0.644 62.555 63.100 0.165 0.000 0.799 138 P CB 0.754 32.621 31.700 0.279 0.000 0.917 139 R N 2.228 122.787 120.500 0.098 0.000 2.297 139 R HA 0.142 4.485 4.340 0.005 0.000 0.197 139 R C 0.340 176.620 176.300 -0.033 0.000 0.943 139 R CA 0.439 56.589 56.100 0.083 0.000 1.038 139 R CB -0.657 29.645 30.300 0.003 0.000 0.957 139 R HN 0.644 nan 8.270 nan 0.000 0.484 140 N N -3.325 115.172 118.700 -0.339 0.000 3.116 140 N HA 0.208 4.950 4.740 0.005 0.000 0.244 140 N C 0.037 174.886 175.510 -1.103 0.000 1.485 140 N CA -0.083 52.522 53.050 -0.742 0.000 0.884 140 N CB 0.187 38.502 38.487 -0.288 0.000 1.415 140 N HN -0.219 nan 8.380 nan 0.000 0.524 141 A N -0.457 121.801 122.820 -0.938 0.000 1.972 141 A HA -0.123 4.200 4.320 0.005 0.000 0.219 141 A C 1.448 178.901 177.584 -0.218 0.000 1.169 141 A CA 1.732 53.483 52.037 -0.477 0.000 0.635 141 A CB -0.845 18.067 19.000 -0.146 0.000 0.810 141 A HN 0.723 nan 8.150 nan 0.000 0.446 142 E N 0.198 120.293 120.200 -0.175 0.000 2.072 142 E HA -0.097 4.256 4.350 0.005 0.000 0.190 142 E C 1.924 178.499 176.600 -0.041 0.000 0.982 142 E CA 1.373 57.730 56.400 -0.072 0.000 0.803 142 E CB -0.271 29.405 29.700 -0.039 0.000 0.755 142 E HN 0.752 nan 8.360 nan 0.000 0.453 143 E N 0.194 120.364 120.200 -0.050 0.000 2.150 143 E HA -0.144 4.209 4.350 0.005 0.000 0.193 143 E C 1.793 178.320 176.600 -0.122 0.000 0.985 143 E CA 0.848 57.261 56.400 0.022 0.000 0.814 143 E CB -0.136 29.631 29.700 0.111 0.000 0.752 143 E HN 0.169 nan 8.360 nan 0.000 0.466 144 N N 1.354 119.996 118.700 -0.097 0.000 2.142 144 N HA -0.184 4.559 4.740 0.005 0.000 0.186 144 N C 1.749 177.240 175.510 -0.031 0.000 1.023 144 N CA 1.181 54.233 53.050 0.004 0.000 0.852 144 N CB 0.100 38.695 38.487 0.180 0.000 0.998 144 N HN -0.035 nan 8.380 nan 0.000 0.424 145 K N -0.114 120.265 120.400 -0.035 0.000 2.057 145 K HA -0.058 4.264 4.320 0.005 0.000 0.206 145 K C 1.877 178.449 176.600 -0.047 0.000 1.050 145 K CA 1.186 57.460 56.287 -0.022 0.000 0.935 145 K CB -0.229 32.264 32.500 -0.011 0.000 0.715 145 K HN 0.231 nan 8.250 nan 0.000 0.439 146 A N 1.413 124.196 122.820 -0.062 0.000 1.908 146 A HA -0.148 4.175 4.320 0.005 0.000 0.218 146 A C 2.077 179.546 177.584 -0.191 0.000 1.181 146 A CA 1.529 53.537 52.037 -0.048 0.000 0.627 146 A CB -0.564 18.490 19.000 0.090 0.000 0.818 146 A HN 0.353 nan 8.150 nan 0.000 0.445 147 I N -0.656 119.659 120.570 -0.424 0.000 2.252 147 I HA -0.286 3.886 4.170 0.005 0.000 0.245 147 I C 2.795 178.793 176.117 -0.199 0.000 1.102 147 I CA 1.669 62.683 61.300 -0.477 0.000 1.385 147 I CB -0.401 37.260 38.000 -0.566 0.000 1.064 147 I HN 0.562 nan 8.210 nan 0.000 0.414 148 Q N 1.660 121.388 119.800 -0.120 0.000 2.061 148 Q HA -0.282 4.061 4.340 0.005 0.000 0.204 148 Q C 2.039 178.022 176.000 -0.027 0.000 0.984 148 Q CA 2.444 58.218 55.803 -0.048 0.000 0.846 148 Q CB -0.138 28.593 28.738 -0.011 0.000 0.902 148 Q HN 0.696 nan 8.270 nan 0.000 0.421 149 E N -0.709 119.477 120.200 -0.023 0.000 2.150 149 E HA -0.126 4.226 4.350 0.005 0.000 0.193 149 E C 1.956 178.568 176.600 0.021 0.000 0.985 149 E CA 1.276 57.679 56.400 0.005 0.000 0.814 149 E CB -0.170 29.537 29.700 0.012 0.000 0.752 149 E HN 0.219 nan 8.360 nan 0.000 0.466 150 V N 1.696 121.611 119.914 0.003 0.000 2.323 150 V HA -0.191 3.931 4.120 0.005 0.000 0.244 150 V C 2.577 178.688 176.094 0.029 0.000 1.041 150 V CA 1.793 64.106 62.300 0.021 0.000 1.025 150 V CB -0.515 31.312 31.823 0.006 0.000 0.656 150 V HN 0.481 nan 8.190 nan 0.000 0.451 151 A N -1.498 121.321 122.820 -0.001 0.000 1.873 151 A HA -0.179 4.144 4.320 0.005 0.000 0.215 151 A C 1.867 179.503 177.584 0.088 0.000 1.186 151 A CA 2.012 54.063 52.037 0.024 0.000 0.616 151 A CB -0.187 18.804 19.000 -0.016 0.000 0.823 151 A HN 0.443 nan 8.150 nan 0.000 0.442 152 K N -2.212 118.222 120.400 0.057 0.000 4.018 152 K HA -0.177 4.146 4.320 0.005 0.000 0.416 152 K C 0.754 177.375 176.600 0.034 0.000 0.464 152 K CA 2.261 58.579 56.287 0.051 0.000 1.816 152 K CB -2.597 29.945 32.500 0.070 0.000 0.928 152 K HN 0.789 nan 8.250 nan 0.000 0.497 153 T N -1.191 113.389 114.554 0.042 0.000 2.841 153 T HA 0.543 4.896 4.350 0.005 0.000 0.276 153 T C 0.189 174.901 174.700 0.020 0.000 1.003 153 T CA -0.132 61.985 62.100 0.028 0.000 0.995 153 T CB 1.840 70.726 68.868 0.031 0.000 1.260 153 T HN 0.245 nan 8.240 nan 0.000 0.581 154 S N -0.052 115.665 115.700 0.029 0.000 2.537 154 S HA 0.527 5.000 4.470 0.005 0.000 0.286 154 S C -0.050 174.551 174.600 0.002 0.000 1.299 154 S CA -0.673 57.540 58.200 0.023 0.000 1.067 154 S CB -0.410 62.859 63.200 0.114 0.000 0.864 154 S HN 1.310 nan 8.310 nan 0.000 0.494 155 A N 2.827 125.589 122.820 -0.098 0.000 2.449 155 A HA 0.705 5.028 4.320 0.005 0.000 0.302 155 A C -0.683 176.817 177.584 -0.140 0.000 1.048 155 A CA -0.838 51.144 52.037 -0.092 0.000 0.708 155 A CB 0.635 19.611 19.000 -0.041 0.000 1.274 155 A HN 0.663 nan 8.150 nan 0.000 0.410 156 F N 1.131 121.090 119.950 0.015 0.000 2.518 156 F HA 0.387 4.916 4.527 0.004 0.000 0.359 156 F C 0.577 176.367 175.800 -0.017 0.000 1.118 156 F CA 0.253 58.266 58.000 0.022 0.000 1.287 156 F CB 0.551 39.720 39.000 0.282 0.000 1.132 156 F HN 0.359 nan 8.300 nan 0.000 0.587 157 L N 1.616 122.924 121.223 0.142 0.000 2.334 157 L HA 0.475 4.818 4.340 0.005 0.000 0.270 157 L C 0.938 177.894 176.870 0.144 0.000 1.018 157 L CA -0.979 53.846 54.840 -0.025 0.000 0.811 157 L CB 1.523 43.346 42.059 -0.393 0.000 1.271 157 L HN 0.715 nan 8.230 nan 0.000 0.443 158 G N 2.931 111.824 108.800 0.156 0.000 3.284 158 G HA2 0.432 4.395 3.960 0.005 0.000 0.251 158 G HA3 0.432 4.395 3.960 0.005 0.000 0.251 158 G C -0.213 174.823 174.900 0.226 0.000 0.913 158 G CA 0.114 45.372 45.100 0.264 0.000 1.947 158 G HN 0.345 nan 8.290 nan 0.000 0.635 159 I N 0.598 121.221 120.570 0.089 0.000 2.656 159 I HA 0.516 4.689 4.170 0.005 0.000 0.292 159 I C -0.213 175.912 176.117 0.013 0.000 1.144 159 I CA -0.699 60.638 61.300 0.062 0.000 1.038 159 I CB 2.870 40.859 38.000 -0.018 0.000 1.244 159 I HN 0.209 nan 8.210 nan 0.000 0.420 160 T N -0.067 114.526 114.554 0.064 0.000 2.843 160 T HA 0.409 4.762 4.350 0.005 0.000 0.302 160 T C -1.199 173.416 174.700 -0.141 0.000 1.232 160 T CA -0.739 61.350 62.100 -0.019 0.000 1.009 160 T CB 2.074 70.849 68.868 -0.156 0.000 1.254 160 T HN 0.649 nan 8.240 nan 0.000 0.504 161 D N -0.143 120.017 120.400 -0.400 0.000 2.892 161 D HA 0.197 4.840 4.640 0.005 0.000 0.291 161 D C 0.567 176.678 176.300 -0.315 0.000 1.341 161 D CA -0.461 53.188 54.000 -0.585 0.000 0.844 161 D CB 0.248 40.284 40.800 -1.274 0.000 1.093 161 D HN 0.773 nan 8.370 nan 0.000 0.480 162 E N -0.209 119.878 120.200 -0.189 0.000 2.204 162 E HA -0.083 4.269 4.350 0.005 0.000 0.194 162 E C 1.802 178.344 176.600 -0.097 0.000 0.989 162 E CA 0.672 57.001 56.400 -0.119 0.000 0.824 162 E CB 0.415 30.072 29.700 -0.072 0.000 0.756 162 E HN 0.156 nan 8.360 nan 0.000 0.477 163 V N 0.388 120.244 119.914 -0.097 0.000 2.239 163 V HA -0.088 4.035 4.120 0.005 0.000 0.242 163 V C 1.055 177.100 176.094 -0.082 0.000 1.038 163 V CA 1.289 63.546 62.300 -0.071 0.000 1.002 163 V CB 0.068 31.859 31.823 -0.053 0.000 0.641 163 V HN 0.122 nan 8.190 nan 0.000 0.449 164 T N 0.175 114.664 114.554 -0.109 0.000 2.840 164 T HA 0.352 4.705 4.350 0.005 0.000 0.287 164 T C -0.661 173.943 174.700 -0.159 0.000 0.991 164 T CA -0.334 61.703 62.100 -0.105 0.000 0.964 164 T CB 1.856 70.677 68.868 -0.077 0.000 0.954 164 T HN 0.320 nan 8.240 nan 0.000 0.438 165 E N 1.702 121.817 120.200 -0.141 0.000 2.558 165 E HA 0.322 4.675 4.350 0.005 0.000 0.255 165 E C 1.397 177.893 176.600 -0.172 0.000 0.968 165 E CA 1.661 57.959 56.400 -0.169 0.000 0.939 165 E CB -0.274 29.360 29.700 -0.109 0.000 0.921 165 E HN 0.915 nan 8.360 nan 0.000 0.477 166 G N 4.152 112.798 108.800 -0.257 0.000 2.253 166 G HA2 -0.267 3.696 3.960 0.005 0.000 0.251 166 G HA3 -0.267 3.696 3.960 0.005 0.000 0.251 166 G C -0.050 174.784 174.900 -0.111 0.000 0.998 166 G CA 0.282 45.300 45.100 -0.136 0.000 0.621 166 G HN 0.518 nan 8.290 nan 0.000 0.524 167 Q N 0.507 120.176 119.800 -0.218 0.000 2.503 167 Q HA 0.514 4.857 4.340 0.005 0.000 0.227 167 Q C -0.473 175.405 176.000 -0.204 0.000 1.109 167 Q CA -0.285 55.452 55.803 -0.110 0.000 0.922 167 Q CB 0.074 28.764 28.738 -0.081 0.000 1.249 167 Q HN 0.377 nan 8.270 nan 0.000 0.530 168 F N 2.775 122.745 119.950 0.032 0.000 2.467 168 F HA 0.273 4.802 4.527 0.004 0.000 0.362 168 F C 0.678 176.422 175.800 -0.094 0.000 1.090 168 F CA 0.182 58.193 58.000 0.018 0.000 1.202 168 F CB 0.617 39.706 39.000 0.148 0.000 1.113 168 F HN 0.199 nan 8.300 nan 0.000 0.541 169 M N 3.442 123.041 119.600 -0.003 0.000 2.591 169 M HA 0.336 4.819 4.480 0.005 0.000 0.306 169 M C -0.977 175.274 176.300 -0.082 0.000 1.190 169 M CA -1.013 54.229 55.300 -0.098 0.000 0.889 169 M CB 1.798 34.384 32.600 -0.024 0.000 1.728 169 M HN 0.346 nan 8.290 nan 0.000 0.458 170 Y N 0.216 120.583 120.300 0.111 0.000 2.336 170 Y HA 0.151 4.703 4.550 0.004 0.000 0.331 170 Y C 1.709 177.657 175.900 0.080 0.000 1.211 170 Y CA -0.355 57.803 58.100 0.095 0.000 1.346 170 Y CB 0.191 38.703 38.460 0.087 0.000 1.271 170 Y HN 0.536 nan 8.280 nan 0.000 0.538 171 V N -1.147 118.920 119.914 0.254 0.000 2.594 171 V HA -0.214 3.908 4.120 0.005 0.000 0.253 171 V C 1.305 177.476 176.094 0.129 0.000 1.069 171 V CA 2.137 64.542 62.300 0.174 0.000 1.082 171 V CB -1.468 30.465 31.823 0.184 0.000 0.680 171 V HN 0.941 nan 8.190 nan 0.000 0.469 172 T N -2.303 112.335 114.554 0.140 0.000 3.129 172 T HA 0.528 4.881 4.350 0.005 0.000 0.251 172 T C 0.998 175.761 174.700 0.104 0.000 1.117 172 T CA 0.509 62.660 62.100 0.085 0.000 1.034 172 T CB -0.219 68.673 68.868 0.039 0.000 0.968 172 T HN 1.806 nan 8.240 nan 0.000 0.526 173 G N -0.636 108.261 108.800 0.163 0.000 2.640 173 G HA2 0.471 4.434 3.960 0.005 0.000 0.686 173 G HA3 0.471 4.434 3.960 0.005 0.000 0.686 173 G C -0.060 174.983 174.900 0.237 0.000 1.229 173 G CA -0.564 44.628 45.100 0.153 0.000 0.796 173 G HN 1.744 nan 8.290 nan 0.000 0.654 174 G N 0.095 109.005 108.800 0.184 0.000 2.662 174 G HA2 0.320 4.283 3.960 0.005 0.000 0.686 174 G HA3 0.320 4.283 3.960 0.005 0.000 0.686 174 G C -0.173 174.815 174.900 0.148 0.000 1.271 174 G CA 0.069 45.294 45.100 0.208 0.000 0.816 174 G HN 1.149 nan 8.290 nan 0.000 0.608 175 R N -0.487 120.076 120.500 0.105 0.000 2.490 175 R HA 0.462 4.805 4.340 0.005 0.000 0.278 175 R C 0.572 176.845 176.300 -0.045 0.000 1.069 175 R CA -0.835 55.275 56.100 0.016 0.000 1.080 175 R CB 0.893 31.225 30.300 0.054 0.000 1.030 175 R HN 0.529 nan 8.270 nan 0.000 0.491 176 L N 2.549 123.657 121.223 -0.191 0.000 2.513 176 L HA -0.059 4.284 4.340 0.005 0.000 0.272 176 L C 1.269 178.204 176.870 0.108 0.000 1.187 176 L CA 0.948 55.657 54.840 -0.217 0.000 0.895 176 L CB 0.907 42.931 42.059 -0.059 0.000 1.147 176 L HN 0.844 nan 8.230 nan 0.000 0.483 177 T N 2.532 117.274 114.554 0.313 0.000 2.837 177 T HA 0.020 4.373 4.350 0.005 0.000 0.242 177 T C 0.465 175.297 174.700 0.220 0.000 1.044 177 T CA 0.369 62.627 62.100 0.263 0.000 1.202 177 T CB -0.552 68.492 68.868 0.293 0.000 0.905 177 T HN 0.397 nan 8.240 nan 0.000 0.413 178 Y N 2.855 123.238 120.300 0.138 0.000 2.335 178 Y HA 0.550 5.102 4.550 0.004 0.000 0.323 178 Y C -0.282 175.532 175.900 -0.144 0.000 1.224 178 Y CA -0.735 57.367 58.100 0.004 0.000 1.241 178 Y CB 1.267 39.744 38.460 0.029 0.000 1.235 178 Y HN 0.594 nan 8.280 nan 0.000 0.492 179 S N 2.993 117.879 115.700 -1.355 0.000 2.596 179 S HA 0.403 4.876 4.470 0.005 0.000 0.270 179 S C -1.327 171.919 174.600 -2.258 0.000 1.155 179 S CA -1.030 55.997 58.200 -1.955 0.000 0.827 179 S CB 1.714 64.238 63.200 -1.126 0.000 1.130 179 S HN 0.703 nan 8.310 nan 0.000 0.467 180 N N -0.163 116.942 118.700 -2.660 0.000 2.622 180 N HA 0.270 5.013 4.740 0.005 0.000 0.293 180 N C -1.598 173.299 175.510 -1.021 0.000 1.788 180 N CA -0.549 51.569 53.050 -1.554 0.000 0.860 180 N CB 0.020 37.772 38.487 -1.226 0.000 1.388 180 N HN 0.734 nan 8.380 nan 0.000 0.496 181 W N 1.790 122.700 121.300 -0.649 0.000 2.293 181 W HA 0.035 4.697 4.660 0.003 0.000 0.342 181 W C 1.300 177.715 176.519 -0.174 0.000 1.274 181 W CA -0.216 56.968 57.345 -0.269 0.000 1.290 181 W CB 0.643 29.974 29.460 -0.216 0.000 1.176 181 W HN 0.008 nan 8.180 nan 0.000 0.570 182 K N 2.609 123.155 120.400 0.243 0.000 2.107 182 K HA 0.168 4.490 4.320 0.005 0.000 0.251 182 K C 0.012 176.665 176.600 0.088 0.000 1.012 182 K CA -0.658 55.700 56.287 0.119 0.000 0.920 182 K CB 0.473 33.047 32.500 0.123 0.000 1.033 182 K HN 0.291 nan 8.250 nan 0.000 0.478 183 K N 2.245 122.671 120.400 0.042 0.000 2.484 183 K HA -0.076 4.246 4.320 0.005 0.000 0.280 183 K C -0.618 175.989 176.600 0.012 0.000 1.013 183 K CA 0.661 56.959 56.287 0.019 0.000 1.029 183 K CB 0.205 32.711 32.500 0.009 0.000 0.902 183 K HN 0.710 nan 8.250 nan 0.000 0.481 184 D N 0.836 121.228 120.400 -0.013 0.000 3.070 184 D HA -0.130 4.513 4.640 0.005 0.000 0.210 184 D C -0.472 175.793 176.300 -0.057 0.000 1.103 184 D CA 1.269 55.252 54.000 -0.028 0.000 0.980 184 D CB -0.352 40.445 40.800 -0.004 0.000 1.100 184 D HN 0.531 nan 8.370 nan 0.000 0.423 185 E N 0.377 120.528 120.200 -0.081 0.000 2.227 185 E HA 0.454 4.806 4.350 0.005 0.000 0.268 185 E C -2.241 174.018 176.600 -0.569 0.000 0.907 185 E CA -1.612 54.673 56.400 -0.191 0.000 0.786 185 E CB 1.930 31.653 29.700 0.039 0.000 1.191 185 E HN 0.017 nan 8.360 nan 0.000 0.411 186 P HA 0.155 nan 4.420 nan 0.000 0.279 186 P C -0.009 177.118 177.300 -0.290 0.000 1.239 186 P CA -0.240 62.421 63.100 -0.731 0.000 0.789 186 P CB 0.836 31.947 31.700 -0.981 0.000 0.933 187 N N 0.820 119.448 118.700 -0.120 0.000 2.171 187 N HA -0.030 4.713 4.740 0.005 0.000 0.212 187 N C 0.210 175.720 175.510 -0.000 0.000 1.184 187 N CA -0.048 52.977 53.050 -0.041 0.000 0.888 187 N CB -0.781 37.718 38.487 0.020 0.000 1.038 187 N HN 0.316 nan 8.380 nan 0.000 0.517 188 D N 0.820 121.236 120.400 0.028 0.000 2.702 188 D HA -0.284 4.358 4.640 0.005 0.000 0.233 188 D C -0.506 175.825 176.300 0.051 0.000 1.164 188 D CA 0.596 54.621 54.000 0.041 0.000 0.638 188 D CB -1.634 39.165 40.800 -0.002 0.000 1.041 188 D HN 0.457 nan 8.370 nan 0.000 0.422 189 H N -0.220 118.851 119.070 0.002 0.000 3.092 189 H HA 0.263 4.821 4.556 0.004 0.000 0.332 189 H C 1.695 177.028 175.328 0.010 0.000 1.029 189 H CA 2.132 58.182 56.048 0.005 0.000 1.376 189 H CB 0.172 29.941 29.762 0.012 0.000 1.329 189 H HN 0.542 nan 8.280 nan 0.000 0.598 190 G N 3.128 111.818 108.800 -0.183 0.000 2.622 190 G HA2 -0.410 3.552 3.960 0.005 0.000 0.307 190 G HA3 -0.410 3.552 3.960 0.005 0.000 0.307 190 G C 1.261 176.159 174.900 -0.002 0.000 1.226 190 G CA 1.621 46.710 45.100 -0.019 0.000 0.997 190 G HN 0.866 nan 8.290 nan 0.000 0.551 191 S N 0.850 116.573 115.700 0.039 0.000 2.547 191 S HA 0.417 4.890 4.470 0.005 0.000 0.235 191 S C 1.482 176.095 174.600 0.020 0.000 0.980 191 S CA 1.184 59.398 58.200 0.023 0.000 0.941 191 S CB -0.269 62.951 63.200 0.033 0.000 0.763 191 S HN 2.709 nan 8.310 nan 0.000 0.532 192 G N 0.052 108.873 108.800 0.035 0.000 2.402 192 G HA2 0.242 4.205 3.960 0.005 0.000 0.666 192 G HA3 0.242 4.205 3.960 0.005 0.000 0.666 192 G C -1.713 173.221 174.900 0.056 0.000 1.402 192 G CA -1.082 44.035 45.100 0.029 0.000 0.920 192 G HN 0.208 nan 8.290 nan 0.000 0.651 193 E N 0.455 120.690 120.200 0.057 0.000 2.361 193 E HA 0.333 4.686 4.350 0.005 0.000 0.270 193 E C -1.005 175.642 176.600 0.078 0.000 0.911 193 E CA -0.701 55.749 56.400 0.085 0.000 0.818 193 E CB 1.693 31.464 29.700 0.118 0.000 1.332 193 E HN 0.353 nan 8.360 nan 0.000 0.402 194 D N 0.955 121.376 120.400 0.036 0.000 2.398 194 D HA 0.115 4.758 4.640 0.005 0.000 0.210 194 D C 0.047 176.340 176.300 -0.012 0.000 1.094 194 D CA 0.173 54.165 54.000 -0.012 0.000 0.839 194 D CB 0.380 41.130 40.800 -0.082 0.000 0.963 194 D HN 0.234 nan 8.370 nan 0.000 0.506 195 c N 0.008 118.607 118.600 -0.002 0.000 2.423 195 c HA 0.719 5.292 4.570 0.005 0.000 0.378 195 c C 0.124 174.266 174.090 0.086 0.000 1.244 195 c CA -0.628 55.621 56.329 -0.134 0.000 1.978 195 c CB 2.091 44.395 42.510 -0.344 0.000 2.252 195 c HN -0.081 nan 8.230 nan 0.000 0.526 196 V N 1.301 121.219 119.914 0.006 0.000 2.735 196 V HA 0.723 4.846 4.120 0.005 0.000 0.310 196 V C -0.145 175.879 176.094 -0.117 0.000 1.061 196 V CA -0.299 61.976 62.300 -0.041 0.000 0.913 196 V CB 2.069 33.736 31.823 -0.260 0.000 1.005 196 V HN 1.041 nan 8.190 nan 0.000 0.428 197 T N 1.502 115.920 114.554 -0.227 0.000 2.876 197 T HA 0.711 5.064 4.350 0.005 0.000 0.289 197 T C -0.662 173.853 174.700 -0.309 0.000 1.014 197 T CA -0.486 61.411 62.100 -0.338 0.000 0.986 197 T CB 1.906 70.427 68.868 -0.578 0.000 1.021 197 T HN 0.629 nan 8.240 nan 0.000 0.458 198 I N 4.280 124.675 120.570 -0.291 0.000 2.342 198 I HA 0.535 4.708 4.170 0.005 0.000 0.291 198 I C 0.217 176.293 176.117 -0.068 0.000 1.010 198 I CA -0.558 60.646 61.300 -0.160 0.000 1.308 198 I CB 0.381 38.291 38.000 -0.149 0.000 1.400 198 I HN 0.774 nan 8.210 nan 0.000 0.488 199 V N 4.248 124.166 119.914 0.007 0.000 4.198 199 V HA 0.513 4.635 4.120 0.005 0.000 0.288 199 V C -0.129 175.982 176.094 0.029 0.000 1.363 199 V CA -0.810 61.496 62.300 0.009 0.000 0.908 199 V CB 0.409 32.241 31.823 0.014 0.000 1.293 199 V HN 0.611 nan 8.190 nan 0.000 0.463 200 D N 1.265 121.681 120.400 0.026 0.000 2.525 200 D HA 0.036 4.679 4.640 0.005 0.000 0.235 200 D C 0.359 176.677 176.300 0.031 0.000 1.137 200 D CA 1.507 55.521 54.000 0.024 0.000 0.868 200 D CB -0.019 40.793 40.800 0.020 0.000 1.180 200 D HN 0.778 nan 8.370 nan 0.000 0.465 201 N N 0.683 119.399 118.700 0.025 0.000 2.815 201 N HA -0.218 4.525 4.740 0.005 0.000 0.247 201 N C 0.991 176.523 175.510 0.038 0.000 1.030 201 N CA 1.495 54.560 53.050 0.025 0.000 0.881 201 N CB -1.183 37.316 38.487 0.019 0.000 1.134 201 N HN 0.804 nan 8.380 nan 0.000 0.582 202 G N -1.686 107.146 108.800 0.054 0.000 2.143 202 G HA2 -0.318 3.645 3.960 0.005 0.000 0.249 202 G HA3 -0.318 3.645 3.960 0.005 0.000 0.249 202 G C 0.039 175.033 174.900 0.158 0.000 0.981 202 G CA 0.459 45.615 45.100 0.094 0.000 0.665 202 G HN 0.429 nan 8.290 nan 0.000 0.528 203 L N -0.770 120.524 121.223 0.118 0.000 2.439 203 L HA 0.594 4.936 4.340 0.005 0.000 0.261 203 L C 0.663 177.715 176.870 0.303 0.000 1.153 203 L CA -0.925 53.984 54.840 0.115 0.000 0.808 203 L CB 0.383 42.477 42.059 0.058 0.000 1.126 203 L HN 0.085 nan 8.230 nan 0.000 0.460 204 W N 0.995 122.222 121.300 -0.122 0.000 2.512 204 W HA 0.420 5.084 4.660 0.007 0.000 0.335 204 W C -0.077 176.507 176.519 0.109 0.000 1.088 204 W CA -0.913 56.338 57.345 -0.157 0.000 1.236 204 W CB 0.598 29.690 29.460 -0.614 0.000 1.307 204 W HN 0.325 nan 8.180 nan 0.000 0.567 205 N N 1.838 120.730 118.700 0.320 0.000 2.310 205 N HA 0.179 4.922 4.740 0.005 0.000 0.292 205 N C -1.374 174.304 175.510 0.280 0.000 1.049 205 N CA -0.501 52.726 53.050 0.295 0.000 0.849 205 N CB 1.257 39.813 38.487 0.116 0.000 1.532 205 N HN 0.339 nan 8.380 nan 0.000 0.479 206 D N 2.393 122.981 120.400 0.314 0.000 2.304 206 D HA 0.411 5.054 4.640 0.005 0.000 0.247 206 D C -0.283 176.101 176.300 0.141 0.000 1.089 206 D CA -0.074 54.080 54.000 0.257 0.000 0.910 206 D CB 1.246 42.200 40.800 0.256 0.000 1.199 206 D HN 0.460 nan 8.370 nan 0.000 0.426 207 I N -0.266 120.383 120.570 0.131 0.000 3.102 207 I HA 0.245 4.418 4.170 0.005 0.000 0.310 207 I C -0.681 175.531 176.117 0.157 0.000 1.246 207 I CA -0.637 60.731 61.300 0.113 0.000 0.979 207 I CB 2.247 40.266 38.000 0.032 0.000 1.267 207 I HN 0.454 nan 8.210 nan 0.000 0.451 208 S N 2.578 118.375 115.700 0.161 0.000 2.560 208 S HA 0.051 4.524 4.470 0.005 0.000 0.284 208 S C 1.134 175.867 174.600 0.223 0.000 1.327 208 S CA -0.119 58.172 58.200 0.152 0.000 1.055 208 S CB 0.296 63.578 63.200 0.136 0.000 0.868 208 S HN 0.749 nan 8.310 nan 0.000 0.506 209 c N 3.922 122.592 118.600 0.116 0.000 2.437 209 c HA 0.031 4.604 4.570 0.005 0.000 0.283 209 c C 2.423 176.621 174.090 0.180 0.000 1.424 209 c CA 0.083 56.445 56.329 0.056 0.000 1.782 209 c CB -1.462 41.014 42.510 -0.056 0.000 1.833 209 c HN 0.857 nan 8.230 nan 0.000 0.532 210 Q N 1.104 121.012 119.800 0.180 0.000 2.389 210 Q HA 0.271 4.614 4.340 0.005 0.000 0.204 210 Q C 1.157 177.290 176.000 0.221 0.000 0.944 210 Q CA 0.546 56.450 55.803 0.168 0.000 0.908 210 Q CB -0.337 28.466 28.738 0.109 0.000 1.002 210 Q HN 0.674 nan 8.270 nan 0.000 0.493 211 A N 0.146 123.149 122.820 0.304 0.000 2.425 211 A HA 0.379 4.702 4.320 0.005 0.000 0.242 211 A C -0.043 177.734 177.584 0.321 0.000 1.077 211 A CA -0.251 51.944 52.037 0.264 0.000 0.781 211 A CB 0.472 19.656 19.000 0.306 0.000 1.020 211 A HN 0.132 nan 8.150 nan 0.000 0.494 212 S N 1.619 117.336 115.700 0.027 0.000 2.438 212 S HA 0.526 4.999 4.470 0.005 0.000 0.293 212 S C -0.403 173.932 174.600 -0.442 0.000 1.141 212 S CA -0.393 57.792 58.200 -0.025 0.000 1.080 212 S CB 0.069 63.245 63.200 -0.040 0.000 0.978 212 S HN 0.701 nan 8.310 nan 0.000 0.479 213 H N 0.513 119.512 119.070 -0.118 0.000 2.949 213 H HA 0.317 4.876 4.556 0.005 0.000 0.356 213 H C -0.228 175.044 175.328 -0.094 0.000 1.212 213 H CA -0.699 55.170 56.048 -0.297 0.000 1.136 213 H CB 1.327 30.574 29.762 -0.858 0.000 1.869 213 H HN 0.389 nan 8.280 nan 0.000 0.556 214 T N 1.412 115.986 114.554 0.032 0.000 2.908 214 T HA 0.195 4.548 4.350 0.005 0.000 0.301 214 T C 0.462 175.216 174.700 0.090 0.000 1.019 214 T CA -0.145 61.987 62.100 0.054 0.000 1.152 214 T CB 0.080 68.974 68.868 0.042 0.000 0.966 214 T HN 0.544 nan 8.240 nan 0.000 0.540 215 A N 3.822 126.689 122.820 0.077 0.000 2.310 215 A HA 0.556 4.878 4.320 0.005 0.000 0.300 215 A C -0.193 177.400 177.584 0.015 0.000 1.269 215 A CA -0.586 51.493 52.037 0.071 0.000 0.909 215 A CB 0.191 19.221 19.000 0.049 0.000 1.144 215 A HN 0.690 nan 8.150 nan 0.000 0.540 216 V N 3.140 123.066 119.914 0.020 0.000 2.443 216 V HA 0.285 4.408 4.120 0.005 0.000 0.293 216 V C -0.141 175.950 176.094 -0.006 0.000 1.021 216 V CA -0.651 61.645 62.300 -0.007 0.000 0.848 216 V CB 0.968 32.778 31.823 -0.022 0.000 0.998 216 V HN 1.006 nan 8.190 nan 0.000 0.424 217 c N 4.056 122.638 118.600 -0.030 0.000 2.358 217 c HA 0.801 5.374 4.570 0.005 0.000 0.354 217 c C 0.236 174.236 174.090 -0.149 0.000 1.183 217 c CA -0.696 55.550 56.329 -0.137 0.000 2.150 217 c CB 1.047 43.429 42.510 -0.212 0.000 2.361 217 c HN 1.021 nan 8.230 nan 0.000 0.535 218 E N 0.423 120.415 120.200 -0.347 0.000 2.288 218 E HA 0.773 5.126 4.350 0.005 0.000 0.268 218 E C -1.825 174.369 176.600 -0.677 0.000 0.885 218 E CA -0.437 55.768 56.400 -0.326 0.000 0.767 218 E CB 1.316 30.953 29.700 -0.104 0.000 1.220 218 E HN 0.482 nan 8.360 nan 0.000 0.427 219 F N 0.981 120.836 119.950 -0.159 0.000 2.563 219 F HA 0.439 4.969 4.527 0.004 0.000 0.316 219 F C -2.174 173.589 175.800 -0.062 0.000 1.076 219 F CA -2.548 55.427 58.000 -0.042 0.000 0.921 219 F CB 1.769 40.823 39.000 0.090 0.000 1.209 219 F HN 0.334 nan 8.300 nan 0.000 0.462 220 P HA 0.049 nan 4.420 nan 0.000 0.267 220 P C -0.461 176.863 177.300 0.039 0.000 1.201 220 P CA -0.045 63.078 63.100 0.038 0.000 0.775 220 P CB 0.549 32.274 31.700 0.042 0.000 0.854 221 A N 0.000 122.818 122.820 -0.003 0.000 2.254 221 A HA 0.000 4.323 4.320 0.005 0.000 0.244 221 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 221 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486