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 1kwy_1_B 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 1.163 121.732 120.570 -0.002 0.000 2.145 74 I HA -0.318 3.854 4.170 0.004 0.000 0.244 74 I C 2.265 178.381 176.117 -0.002 0.000 1.075 74 I CA 2.269 63.568 61.300 -0.002 0.000 1.332 74 I CB -0.351 37.648 38.000 -0.002 0.000 1.033 74 I HN 0.467 nan 8.210 nan 0.000 0.410 75 E N 0.306 120.505 120.200 -0.002 0.000 2.153 75 E HA -0.145 4.207 4.350 0.004 0.000 0.194 75 E C 2.167 178.765 176.600 -0.002 0.000 0.988 75 E CA 0.946 57.345 56.400 -0.002 0.000 0.811 75 E CB -0.219 29.480 29.700 -0.002 0.000 0.746 75 E HN 0.312 nan 8.360 nan 0.000 0.466 76 V N 1.001 120.914 119.914 -0.002 0.000 2.323 76 V HA -0.232 3.890 4.120 0.004 0.000 0.244 76 V C 1.944 178.036 176.094 -0.003 0.000 1.041 76 V CA 1.676 63.974 62.300 -0.003 0.000 1.025 76 V CB -0.329 31.492 31.823 -0.003 0.000 0.656 76 V HN 0.202 nan 8.190 nan 0.000 0.451 77 K N -0.245 120.154 120.400 -0.003 0.000 2.057 77 K HA -0.181 4.142 4.320 0.004 0.000 0.207 77 K C 2.113 178.711 176.600 -0.003 0.000 1.049 77 K CA 1.368 57.653 56.287 -0.003 0.000 0.931 77 K CB -0.391 32.107 32.500 -0.003 0.000 0.714 77 K HN 0.244 nan 8.250 nan 0.000 0.440 78 L N 1.146 122.367 121.223 -0.003 0.000 2.046 78 L HA -0.144 4.198 4.340 0.004 0.000 0.208 78 L C 2.220 179.088 176.870 -0.003 0.000 1.077 78 L CA 1.731 56.569 54.840 -0.003 0.000 0.747 78 L CB -0.597 41.460 42.059 -0.003 0.000 0.896 78 L HN 0.129 nan 8.230 nan 0.000 0.432 79 A N -0.573 122.245 122.820 -0.003 0.000 1.873 79 A HA -0.236 4.087 4.320 0.004 0.000 0.215 79 A C 2.099 179.680 177.584 -0.004 0.000 1.186 79 A CA 2.029 54.064 52.037 -0.004 0.000 0.616 79 A CB -0.952 18.046 19.000 -0.003 0.000 0.823 79 A HN 0.679 nan 8.150 nan 0.000 0.442 80 N N -0.697 118.001 118.700 -0.004 0.000 2.166 80 N HA -0.114 4.629 4.740 0.004 0.000 0.186 80 N C 1.799 177.306 175.510 -0.005 0.000 1.019 80 N CA 1.514 54.561 53.050 -0.004 0.000 0.856 80 N CB -0.243 38.242 38.487 -0.004 0.000 0.993 80 N HN 0.476 nan 8.380 nan 0.000 0.426 81 M N 0.673 120.270 119.600 -0.004 0.000 2.254 81 M HA -0.085 4.397 4.480 0.004 0.000 0.265 81 M C 1.603 177.900 176.300 -0.005 0.000 1.066 81 M CA 1.258 56.556 55.300 -0.005 0.000 1.123 81 M CB -0.030 32.567 32.600 -0.004 0.000 1.388 81 M HN 0.122 nan 8.290 nan 0.000 0.425 82 E N 0.546 120.743 120.200 -0.005 0.000 2.150 82 E HA -0.130 4.222 4.350 0.004 0.000 0.193 82 E C 2.093 178.689 176.600 -0.006 0.000 0.985 82 E CA 1.122 57.519 56.400 -0.005 0.000 0.814 82 E CB -0.108 29.589 29.700 -0.004 0.000 0.752 82 E HN 0.502 nan 8.360 nan 0.000 0.466 83 A N 1.578 124.395 122.820 -0.006 0.000 1.898 83 A HA -0.183 4.139 4.320 0.004 0.000 0.216 83 A C 2.002 179.581 177.584 -0.007 0.000 1.181 83 A CA 1.040 53.073 52.037 -0.006 0.000 0.620 83 A CB -0.187 18.809 19.000 -0.006 0.000 0.819 83 A HN 0.048 nan 8.150 nan 0.000 0.442 84 E N 0.080 120.276 120.200 -0.007 0.000 2.077 84 E HA -0.163 4.189 4.350 0.004 0.000 0.193 84 E C 1.979 178.574 176.600 -0.008 0.000 0.989 84 E CA 1.155 57.551 56.400 -0.007 0.000 0.800 84 E CB -0.392 29.304 29.700 -0.007 0.000 0.746 84 E HN 0.731 nan 8.360 nan 0.000 0.452 85 I N 1.300 121.866 120.570 -0.007 0.000 2.226 85 I HA -0.281 3.892 4.170 0.004 0.000 0.245 85 I C 1.948 178.060 176.117 -0.008 0.000 1.100 85 I CA 1.019 62.314 61.300 -0.007 0.000 1.374 85 I CB -0.367 37.629 38.000 -0.006 0.000 1.057 85 I HN 0.117 nan 8.210 nan 0.000 0.413 86 N N -0.100 118.595 118.700 -0.008 0.000 2.166 86 N HA -0.152 4.590 4.740 0.004 0.000 0.186 86 N C 1.669 177.172 175.510 -0.011 0.000 1.019 86 N CA 1.687 54.732 53.050 -0.009 0.000 0.856 86 N CB -0.080 38.401 38.487 -0.008 0.000 0.993 86 N HN 0.287 nan 8.380 nan 0.000 0.426 87 T N 1.270 115.817 114.554 -0.011 0.000 2.777 87 T HA -0.075 4.277 4.350 0.004 0.000 0.266 87 T C 1.828 176.520 174.700 -0.013 0.000 1.040 87 T CA 0.573 62.665 62.100 -0.012 0.000 1.141 87 T CB -0.205 68.657 68.868 -0.011 0.000 0.868 87 T HN 0.074 nan 8.240 nan 0.000 0.444 88 L N 1.147 122.363 121.223 -0.012 0.000 2.093 88 L HA 0.043 4.385 4.340 0.004 0.000 0.208 88 L C 2.141 179.002 176.870 -0.014 0.000 1.085 88 L CA 1.722 56.554 54.840 -0.013 0.000 0.755 88 L CB -0.461 41.592 42.059 -0.011 0.000 0.904 88 L HN 0.114 nan 8.230 nan 0.000 0.435 89 K N -1.314 119.078 120.400 -0.013 0.000 2.057 89 K HA -0.083 4.239 4.320 0.004 0.000 0.206 89 K C 2.087 178.677 176.600 -0.016 0.000 1.050 89 K CA 1.506 57.785 56.287 -0.014 0.000 0.935 89 K CB -0.210 32.283 32.500 -0.011 0.000 0.715 89 K HN 0.246 nan 8.250 nan 0.000 0.439 90 S N 1.202 116.892 115.700 -0.017 0.000 2.368 90 S HA -0.142 4.331 4.470 0.004 0.000 0.224 90 S C 1.891 176.478 174.600 -0.022 0.000 1.029 90 S CA 1.174 59.363 58.200 -0.020 0.000 0.988 90 S CB -0.074 63.114 63.200 -0.019 0.000 0.838 90 S HN 0.285 nan 8.310 nan 0.000 0.462 91 K N 0.797 121.185 120.400 -0.020 0.000 2.057 91 K HA -0.079 4.243 4.320 0.004 0.000 0.207 91 K C 2.111 178.698 176.600 -0.023 0.000 1.049 91 K CA 1.024 57.298 56.287 -0.021 0.000 0.931 91 K CB -0.244 32.245 32.500 -0.018 0.000 0.714 91 K HN 0.214 nan 8.250 nan 0.000 0.440 92 L N 1.670 122.880 121.223 -0.022 0.000 2.093 92 L HA -0.111 4.231 4.340 0.004 0.000 0.208 92 L C 2.024 178.877 176.870 -0.028 0.000 1.085 92 L CA 1.858 56.684 54.840 -0.025 0.000 0.755 92 L CB -0.523 41.522 42.059 -0.023 0.000 0.904 92 L HN 0.191 nan 8.230 nan 0.000 0.435 93 E N -0.428 119.756 120.200 -0.026 0.000 2.153 93 E HA -0.219 4.134 4.350 0.004 0.000 0.194 93 E C 2.212 178.792 176.600 -0.034 0.000 0.988 93 E CA 1.322 57.704 56.400 -0.029 0.000 0.811 93 E CB -0.417 29.267 29.700 -0.025 0.000 0.746 93 E HN 0.560 nan 8.360 nan 0.000 0.466 94 L N -0.150 121.053 121.223 -0.034 0.000 2.056 94 L HA -0.180 4.162 4.340 0.004 0.000 0.207 94 L C 1.978 178.828 176.870 -0.033 0.000 1.078 94 L CA 1.790 56.605 54.840 -0.040 0.000 0.749 94 L CB -0.529 41.506 42.059 -0.039 0.000 0.901 94 L HN 0.221 nan 8.230 nan 0.000 0.433 95 T N 0.089 114.629 114.554 -0.024 0.000 2.720 95 T HA -0.228 4.124 4.350 0.004 0.000 0.268 95 T C 1.523 176.222 174.700 -0.001 0.000 1.037 95 T CA 2.141 64.234 62.100 -0.012 0.000 1.144 95 T CB -0.498 68.358 68.868 -0.020 0.000 0.864 95 T HN 0.510 nan 8.240 nan 0.000 0.444 96 N N 0.337 119.023 118.700 -0.023 0.000 2.120 96 N HA -0.066 4.676 4.740 0.004 0.000 0.188 96 N C 2.007 177.498 175.510 -0.033 0.000 1.024 96 N CA 0.886 53.920 53.050 -0.028 0.000 0.852 96 N CB -0.020 38.438 38.487 -0.048 0.000 1.003 96 N HN 0.373 nan 8.380 nan 0.000 0.424 97 K N 0.527 120.898 120.400 -0.048 0.000 2.057 97 K HA -0.099 4.223 4.320 0.004 0.000 0.206 97 K C 1.950 178.518 176.600 -0.054 0.000 1.050 97 K CA 0.731 56.976 56.287 -0.071 0.000 0.935 97 K CB -0.180 32.274 32.500 -0.077 0.000 0.715 97 K HN 0.082 nan 8.250 nan 0.000 0.439 98 L N 1.093 122.300 121.223 -0.026 0.000 2.093 98 L HA -0.181 4.161 4.340 0.004 0.000 0.208 98 L C 2.377 179.281 176.870 0.056 0.000 1.085 98 L CA 1.812 56.663 54.840 0.017 0.000 0.755 98 L CB -0.677 41.389 42.059 0.011 0.000 0.904 98 L HN 0.308 nan 8.230 nan 0.000 0.435 99 H N -0.365 118.674 119.070 -0.051 0.000 2.321 99 H HA -0.124 4.435 4.556 0.004 0.000 0.300 99 H C 1.898 177.121 175.328 -0.175 0.000 1.087 99 H CA 1.595 57.604 56.048 -0.066 0.000 1.319 99 H CB 0.214 29.937 29.762 -0.064 0.000 1.379 99 H HN 0.449 nan 8.280 nan 0.000 0.501 100 A N 0.873 123.444 122.820 -0.416 0.000 1.902 100 A HA -0.186 4.136 4.320 0.004 0.000 0.217 100 A C 2.400 179.607 177.584 -0.629 0.000 1.181 100 A CA 1.392 52.823 52.037 -1.010 0.000 0.623 100 A CB -1.278 17.172 19.000 -0.916 0.000 0.818 100 A HN 0.529 nan 8.150 nan 0.000 0.443 101 F N 2.105 121.810 119.950 -0.407 0.000 2.095 101 F HA -0.229 4.300 4.527 0.004 0.000 0.298 101 F C 2.770 178.451 175.800 -0.198 0.000 1.104 101 F CA 2.210 60.065 58.000 -0.242 0.000 1.232 101 F CB -0.460 38.446 39.000 -0.158 0.000 0.987 101 F HN 0.318 nan 8.300 nan 0.000 0.475 102 S N -0.208 115.406 115.700 -0.143 0.000 2.419 102 S HA -0.181 4.292 4.470 0.004 0.000 0.233 102 S C 1.685 176.147 174.600 -0.231 0.000 1.016 102 S CA 1.230 59.311 58.200 -0.197 0.000 0.974 102 S CB -0.524 62.630 63.200 -0.076 0.000 0.786 102 S HN 0.358 nan 8.310 nan 0.000 0.492 103 M N 0.985 120.428 119.600 -0.262 0.000 2.505 103 M HA 0.308 4.790 4.480 0.004 0.000 0.230 103 M C 1.562 177.887 176.300 0.042 0.000 1.153 103 M CA 0.522 55.780 55.300 -0.070 0.000 0.997 103 M CB -0.745 31.907 32.600 0.087 0.000 1.606 103 M HN 0.672 nan 8.290 nan 0.000 0.481 104 G N 1.042 109.767 108.800 -0.124 0.000 2.159 104 G HA2 -0.236 3.727 3.960 0.004 0.000 0.227 104 G HA3 -0.236 3.727 3.960 0.004 0.000 0.227 104 G C 0.273 175.165 174.900 -0.014 0.000 0.986 104 G CA -0.030 45.024 45.100 -0.076 0.000 0.651 104 G HN 0.452 nan 8.290 nan 0.000 0.523 105 K N 1.112 121.466 120.400 -0.076 0.000 2.412 105 K HA 0.279 4.601 4.320 0.004 0.000 0.284 105 K C 0.301 176.898 176.600 -0.004 0.000 1.046 105 K CA -0.102 56.172 56.287 -0.022 0.000 0.999 105 K CB 0.268 32.613 32.500 -0.258 0.000 0.941 105 K HN 0.007 nan 8.250 nan 0.000 0.474 106 K N 2.103 122.527 120.400 0.040 0.000 2.118 106 K HA 0.083 4.405 4.320 0.004 0.000 0.264 106 K C -0.090 176.538 176.600 0.046 0.000 1.000 106 K CA -0.349 55.965 56.287 0.044 0.000 0.929 106 K CB 1.400 33.929 32.500 0.048 0.000 1.021 106 K HN 0.814 nan 8.250 nan 0.000 0.463 107 S N -0.214 115.518 115.700 0.054 0.000 2.563 107 S HA 0.145 4.617 4.470 0.004 0.000 0.294 107 S C 1.184 175.798 174.600 0.023 0.000 1.279 107 S CA 0.279 58.501 58.200 0.038 0.000 1.069 107 S CB -0.033 63.189 63.200 0.036 0.000 0.828 107 S HN 0.877 nan 8.310 nan 0.000 0.497 108 G N 1.736 110.543 108.800 0.013 0.000 2.180 108 G HA2 -0.250 3.712 3.960 0.004 0.000 0.263 108 G HA3 -0.250 3.712 3.960 0.004 0.000 0.263 108 G C 0.018 174.921 174.900 0.006 0.000 0.989 108 G CA 0.701 45.805 45.100 0.007 0.000 0.692 108 G HN 0.756 nan 8.290 nan 0.000 0.526 109 K N 0.015 120.421 120.400 0.010 0.000 2.281 109 K HA 0.484 4.806 4.320 0.004 0.000 0.242 109 K C 0.491 177.073 176.600 -0.029 0.000 0.971 109 K CA -0.871 55.417 56.287 0.003 0.000 0.834 109 K CB 1.371 33.890 32.500 0.032 0.000 1.181 109 K HN 0.225 nan 8.250 nan 0.000 0.435 110 K N 0.764 121.098 120.400 -0.110 0.000 2.295 110 K HA 0.124 4.446 4.320 0.004 0.000 0.270 110 K C -0.141 176.286 176.600 -0.289 0.000 1.011 110 K CA -0.235 55.905 56.287 -0.246 0.000 0.953 110 K CB 0.258 32.468 32.500 -0.483 0.000 0.956 110 K HN 0.318 nan 8.250 nan 0.000 0.477 111 F N 3.844 123.601 119.950 -0.323 0.000 2.404 111 F HA 0.315 4.845 4.527 0.005 0.000 0.358 111 F C -1.126 174.556 175.800 -0.195 0.000 1.120 111 F CA -1.251 56.655 58.000 -0.157 0.000 1.144 111 F CB 0.037 39.056 39.000 0.032 0.000 1.133 111 F HN 0.245 nan 8.300 nan 0.000 0.495 112 F N 5.845 125.771 119.950 -0.041 0.000 2.436 112 F HA 0.674 5.203 4.527 0.003 0.000 0.340 112 F C -0.212 175.365 175.800 -0.371 0.000 1.113 112 F CA -0.977 56.904 58.000 -0.198 0.000 1.022 112 F CB 1.674 40.634 39.000 -0.067 0.000 1.128 112 F HN 0.349 nan 8.300 nan 0.000 0.466 113 V N 2.072 121.886 119.914 -0.166 0.000 3.120 113 V HA 0.800 4.922 4.120 0.004 0.000 0.303 113 V C -1.231 174.807 176.094 -0.094 0.000 1.238 113 V CA -0.145 62.042 62.300 -0.188 0.000 1.008 113 V CB 2.505 34.099 31.823 -0.383 0.000 1.064 113 V HN 0.853 nan 8.190 nan 0.000 0.434 114 T N 2.564 117.037 114.554 -0.135 0.000 2.900 114 T HA 0.430 4.783 4.350 0.004 0.000 0.303 114 T C -0.095 174.444 174.700 -0.269 0.000 1.142 114 T CA 0.023 62.006 62.100 -0.194 0.000 1.007 114 T CB 1.533 70.236 68.868 -0.275 0.000 1.156 114 T HN 1.010 nan 8.240 nan 0.000 0.490 115 N N 1.725 120.319 118.700 -0.178 0.000 2.230 115 N HA 0.080 4.822 4.740 0.004 0.000 0.202 115 N C 0.330 175.826 175.510 -0.024 0.000 1.119 115 N CA 0.029 53.030 53.050 -0.082 0.000 0.851 115 N CB -0.378 38.114 38.487 0.008 0.000 0.990 115 N HN 0.811 nan 8.380 nan 0.000 0.497 116 H N -1.138 117.950 119.070 0.030 0.000 3.080 116 H HA -0.164 4.394 4.556 0.003 0.000 0.254 116 H C -0.645 174.694 175.328 0.019 0.000 1.179 116 H CA 1.141 57.201 56.048 0.021 0.000 1.144 116 H CB -1.694 28.078 29.762 0.017 0.000 1.261 116 H HN 0.620 nan 8.280 nan 0.000 0.333 117 E N 1.117 121.367 120.200 0.083 0.000 2.227 117 E HA 0.369 4.721 4.350 0.004 0.000 0.282 117 E C -0.020 176.614 176.600 0.057 0.000 1.015 117 E CA -0.595 55.844 56.400 0.065 0.000 0.823 117 E CB 0.914 30.644 29.700 0.050 0.000 1.081 117 E HN 0.227 nan 8.360 nan 0.000 0.396 118 R N 4.501 125.026 120.500 0.042 0.000 2.312 118 R HA 0.491 4.834 4.340 0.004 0.000 0.311 118 R C -0.040 176.291 176.300 0.050 0.000 1.004 118 R CA -0.167 55.950 56.100 0.028 0.000 0.902 118 R CB 1.125 31.403 30.300 -0.038 0.000 1.073 118 R HN 0.561 nan 8.270 nan 0.000 0.457 119 M N 0.122 119.792 119.600 0.116 0.000 2.773 119 M HA 0.546 5.028 4.480 0.004 0.000 0.270 119 M C -2.971 173.500 176.300 0.284 0.000 1.238 119 M CA -2.591 52.792 55.300 0.139 0.000 0.832 119 M CB 2.291 34.949 32.600 0.098 0.000 1.672 119 M HN 0.144 nan 8.290 nan 0.000 0.480 120 P HA 0.138 nan 4.420 nan 0.000 0.269 120 P C -0.034 177.346 177.300 0.133 0.000 1.215 120 P CA -0.242 63.014 63.100 0.260 0.000 0.780 120 P CB 0.292 32.071 31.700 0.131 0.000 0.898 121 F N 2.645 122.391 119.950 -0.340 0.000 2.120 121 F HA -0.283 4.245 4.527 0.003 0.000 0.300 121 F C 2.235 177.853 175.800 -0.302 0.000 1.095 121 F CA 2.567 60.119 58.000 -0.746 0.000 1.249 121 F CB -0.931 37.442 39.000 -1.045 0.000 0.995 121 F HN 0.316 nan 8.300 nan 0.000 0.480 122 S N -0.150 115.438 115.700 -0.187 0.000 2.374 122 S HA -0.280 4.193 4.470 0.004 0.000 0.227 122 S C 2.011 176.485 174.600 -0.211 0.000 1.037 122 S CA 1.563 59.642 58.200 -0.202 0.000 1.024 122 S CB -0.787 62.374 63.200 -0.065 0.000 0.861 122 S HN 0.527 nan 8.310 nan 0.000 0.456 123 K N 0.731 121.055 120.400 -0.127 0.000 2.097 123 K HA 0.045 4.367 4.320 0.004 0.000 0.205 123 K C 2.184 178.711 176.600 -0.121 0.000 1.050 123 K CA 1.238 57.473 56.287 -0.086 0.000 0.938 123 K CB -0.527 31.962 32.500 -0.019 0.000 0.718 123 K HN 0.287 nan 8.250 nan 0.000 0.442 124 V N 2.065 121.879 119.914 -0.166 0.000 2.295 124 V HA -0.268 3.854 4.120 0.004 0.000 0.246 124 V C 2.102 178.036 176.094 -0.267 0.000 1.049 124 V CA 1.733 63.935 62.300 -0.165 0.000 1.024 124 V CB -0.401 31.351 31.823 -0.118 0.000 0.648 124 V HN 0.293 nan 8.190 nan 0.000 0.447 125 K N 0.202 120.321 120.400 -0.468 0.000 2.063 125 K HA -0.167 4.155 4.320 0.004 0.000 0.208 125 K C 2.312 178.779 176.600 -0.222 0.000 1.048 125 K CA 1.557 57.603 56.287 -0.401 0.000 0.928 125 K CB -0.440 31.756 32.500 -0.506 0.000 0.713 125 K HN 0.485 nan 8.250 nan 0.000 0.442 126 A N 1.396 124.106 122.820 -0.183 0.000 1.902 126 A HA -0.156 4.166 4.320 0.004 0.000 0.217 126 A C 2.097 179.634 177.584 -0.078 0.000 1.181 126 A CA 1.116 53.088 52.037 -0.108 0.000 0.623 126 A CB -0.509 18.440 19.000 -0.085 0.000 0.818 126 A HN 0.213 nan 8.150 nan 0.000 0.443 127 L N -0.014 121.163 121.223 -0.077 0.000 1.994 127 L HA -0.172 4.170 4.340 0.004 0.000 0.208 127 L C 2.530 179.379 176.870 -0.036 0.000 1.071 127 L CA 2.299 57.115 54.840 -0.042 0.000 0.745 127 L CB -1.006 41.035 42.059 -0.030 0.000 0.892 127 L HN 0.483 nan 8.230 nan 0.000 0.431 128 c N -1.100 117.455 118.600 -0.076 0.000 2.413 128 c HA -0.125 4.447 4.570 0.004 0.000 0.277 128 c C 2.906 176.951 174.090 -0.075 0.000 1.265 128 c CA 1.096 57.367 56.329 -0.096 0.000 1.752 128 c CB -1.253 41.154 42.510 -0.172 0.000 1.998 128 c HN 0.633 nan 8.230 nan 0.000 0.489 129 S N 0.187 115.840 115.700 -0.077 0.000 2.368 129 S HA -0.224 4.248 4.470 0.004 0.000 0.225 129 S C 1.831 176.425 174.600 -0.009 0.000 1.030 129 S CA 1.552 59.722 58.200 -0.050 0.000 0.999 129 S CB -0.448 62.717 63.200 -0.059 0.000 0.844 129 S HN 0.770 nan 8.310 nan 0.000 0.459 130 E N 0.679 120.876 120.200 -0.006 0.000 2.265 130 E HA -0.079 4.273 4.350 0.004 0.000 0.196 130 E C 1.267 177.894 176.600 0.046 0.000 0.996 130 E CA 0.693 57.101 56.400 0.013 0.000 0.832 130 E CB -0.052 29.651 29.700 0.005 0.000 0.756 130 E HN 0.451 nan 8.360 nan 0.000 0.491 131 L N 0.093 121.366 121.223 0.082 0.000 2.607 131 L HA 0.190 4.533 4.340 0.004 0.000 0.228 131 L C 0.244 177.268 176.870 0.257 0.000 1.123 131 L CA -0.206 54.737 54.840 0.173 0.000 0.890 131 L CB 0.242 42.470 42.059 0.282 0.000 1.103 131 L HN 0.054 nan 8.230 nan 0.000 0.468 132 R N -0.162 120.426 120.500 0.147 0.000 3.656 132 R HA -0.127 4.216 4.340 0.004 0.000 0.297 132 R C 0.239 176.628 176.300 0.149 0.000 1.166 132 R CA 0.736 56.916 56.100 0.135 0.000 0.799 132 R CB -2.495 27.890 30.300 0.142 0.000 1.285 132 R HN 0.500 nan 8.270 nan 0.000 0.477 133 G N -0.963 107.824 108.800 -0.022 0.000 3.209 133 G HA2 0.771 4.733 3.960 0.004 0.000 0.236 133 G HA3 0.771 4.733 3.960 0.004 0.000 0.236 133 G C -0.261 174.449 174.900 -0.316 0.000 1.329 133 G CA 0.410 45.240 45.100 -0.451 0.000 1.015 133 G HN 0.256 nan 8.290 nan 0.000 0.571 134 T N -3.555 110.769 114.554 -0.383 0.000 2.816 134 T HA 0.550 4.903 4.350 0.004 0.000 0.299 134 T C -0.625 173.960 174.700 -0.193 0.000 1.230 134 T CA -0.605 61.367 62.100 -0.213 0.000 1.007 134 T CB 1.268 70.056 68.868 -0.132 0.000 1.289 134 T HN 0.598 nan 8.240 nan 0.000 0.508 135 V N 1.876 121.722 119.914 -0.114 0.000 2.599 135 V HA 0.458 4.580 4.120 0.004 0.000 0.300 135 V C 1.444 177.544 176.094 0.011 0.000 1.034 135 V CA -0.194 62.076 62.300 -0.050 0.000 1.115 135 V CB -0.091 31.730 31.823 -0.003 0.000 0.934 135 V HN 1.278 nan 8.190 nan 0.000 0.485 136 A N 6.805 129.649 122.820 0.040 0.000 2.587 136 A HA 0.335 4.657 4.320 0.004 0.000 0.235 136 A C -0.165 177.469 177.584 0.084 0.000 1.044 136 A CA 0.482 52.596 52.037 0.129 0.000 0.754 136 A CB -0.354 18.678 19.000 0.053 0.000 0.968 136 A HN 0.752 nan 8.150 nan 0.000 0.509 137 I N 4.324 124.986 120.570 0.153 0.000 2.468 137 I HA 0.283 4.456 4.170 0.004 0.000 0.285 137 I C -2.586 173.607 176.117 0.126 0.000 1.039 137 I CA -2.058 59.301 61.300 0.097 0.000 1.074 137 I CB 2.694 40.721 38.000 0.045 0.000 1.228 137 I HN 0.370 nan 8.210 nan 0.000 0.436 138 P HA 0.290 nan 4.420 nan 0.000 0.287 138 P C 0.021 177.433 177.300 0.187 0.000 1.307 138 P CA -0.561 62.627 63.100 0.147 0.000 0.777 138 P CB 0.725 32.599 31.700 0.290 0.000 0.883 139 R N 2.283 122.802 120.500 0.032 0.000 2.280 139 R HA 0.174 4.516 4.340 0.004 0.000 0.195 139 R C 0.339 176.551 176.300 -0.148 0.000 0.935 139 R CA 0.449 56.559 56.100 0.017 0.000 1.033 139 R CB -0.471 29.814 30.300 -0.025 0.000 0.964 139 R HN 0.645 nan 8.270 nan 0.000 0.489 140 N N -3.012 115.380 118.700 -0.513 0.000 3.179 140 N HA 0.194 4.937 4.740 0.004 0.000 0.250 140 N C 0.089 174.935 175.510 -1.107 0.000 1.507 140 N CA -0.078 52.449 53.050 -0.871 0.000 0.883 140 N CB 0.119 38.420 38.487 -0.309 0.000 1.435 140 N HN -0.218 nan 8.380 nan 0.000 0.532 141 A N -0.366 122.013 122.820 -0.735 0.000 1.933 141 A HA -0.123 4.199 4.320 0.004 0.000 0.218 141 A C 1.493 178.975 177.584 -0.169 0.000 1.175 141 A CA 1.804 53.656 52.037 -0.309 0.000 0.628 141 A CB -0.931 18.038 19.000 -0.051 0.000 0.814 141 A HN 0.733 nan 8.150 nan 0.000 0.444 142 E N 0.326 120.441 120.200 -0.141 0.000 2.047 142 E HA -0.143 4.209 4.350 0.004 0.000 0.191 142 E C 1.923 178.501 176.600 -0.037 0.000 0.987 142 E CA 1.560 57.925 56.400 -0.059 0.000 0.799 142 E CB -0.319 29.362 29.700 -0.032 0.000 0.752 142 E HN 0.762 nan 8.360 nan 0.000 0.449 143 E N 0.140 120.308 120.200 -0.053 0.000 2.150 143 E HA -0.155 4.197 4.350 0.004 0.000 0.193 143 E C 1.857 178.389 176.600 -0.113 0.000 0.985 143 E CA 0.886 57.298 56.400 0.021 0.000 0.814 143 E CB -0.143 29.615 29.700 0.095 0.000 0.752 143 E HN 0.158 nan 8.360 nan 0.000 0.466 144 N N 1.395 120.028 118.700 -0.112 0.000 2.120 144 N HA -0.196 4.546 4.740 0.004 0.000 0.188 144 N C 1.707 177.193 175.510 -0.039 0.000 1.024 144 N CA 1.287 54.328 53.050 -0.014 0.000 0.852 144 N CB 0.064 38.628 38.487 0.129 0.000 1.003 144 N HN -0.021 nan 8.380 nan 0.000 0.424 145 K N -0.206 120.171 120.400 -0.037 0.000 2.057 145 K HA -0.046 4.277 4.320 0.004 0.000 0.206 145 K C 1.870 178.443 176.600 -0.046 0.000 1.050 145 K CA 1.177 57.450 56.287 -0.024 0.000 0.935 145 K CB -0.237 32.257 32.500 -0.010 0.000 0.715 145 K HN 0.224 nan 8.250 nan 0.000 0.439 146 A N 1.473 124.261 122.820 -0.053 0.000 1.902 146 A HA -0.145 4.178 4.320 0.004 0.000 0.217 146 A C 2.083 179.569 177.584 -0.163 0.000 1.181 146 A CA 1.540 53.560 52.037 -0.028 0.000 0.623 146 A CB -0.583 18.490 19.000 0.121 0.000 0.818 146 A HN 0.355 nan 8.150 nan 0.000 0.443 147 I N -0.702 119.621 120.570 -0.412 0.000 2.226 147 I HA -0.302 3.870 4.170 0.004 0.000 0.245 147 I C 2.810 178.804 176.117 -0.206 0.000 1.100 147 I CA 1.746 62.751 61.300 -0.491 0.000 1.374 147 I CB -0.439 37.196 38.000 -0.609 0.000 1.057 147 I HN 0.547 nan 8.210 nan 0.000 0.413 148 Q N 1.496 121.220 119.800 -0.127 0.000 2.077 148 Q HA -0.274 4.068 4.340 0.004 0.000 0.206 148 Q C 1.996 177.977 176.000 -0.031 0.000 0.989 148 Q CA 2.409 58.179 55.803 -0.054 0.000 0.853 148 Q CB -0.082 28.645 28.738 -0.019 0.000 0.907 148 Q HN 0.680 nan 8.270 nan 0.000 0.418 149 E N -0.839 119.346 120.200 -0.025 0.000 2.274 149 E HA -0.103 4.249 4.350 0.004 0.000 0.194 149 E C 1.913 178.525 176.600 0.019 0.000 0.996 149 E CA 1.112 57.514 56.400 0.003 0.000 0.840 149 E CB -0.018 29.688 29.700 0.011 0.000 0.772 149 E HN 0.194 nan 8.360 nan 0.000 0.491 150 V N 1.568 121.482 119.914 0.000 0.000 2.407 150 V HA -0.127 3.995 4.120 0.004 0.000 0.245 150 V C 2.480 178.586 176.094 0.021 0.000 1.041 150 V CA 1.640 63.951 62.300 0.018 0.000 1.040 150 V CB -0.310 31.515 31.823 0.003 0.000 0.671 150 V HN 0.435 nan 8.190 nan 0.000 0.455 151 A N -1.319 121.495 122.820 -0.010 0.000 1.873 151 A HA -0.145 4.178 4.320 0.004 0.000 0.215 151 A C 1.865 179.495 177.584 0.077 0.000 1.186 151 A CA 1.915 53.960 52.037 0.013 0.000 0.616 151 A CB -0.165 18.819 19.000 -0.027 0.000 0.823 151 A HN 0.415 nan 8.150 nan 0.000 0.442 152 K N -2.125 118.304 120.400 0.048 0.000 4.018 152 K HA -0.184 4.139 4.320 0.004 0.000 0.416 152 K C 0.856 177.475 176.600 0.031 0.000 0.464 152 K CA 2.306 58.621 56.287 0.047 0.000 1.816 152 K CB -2.641 29.901 32.500 0.071 0.000 0.928 152 K HN 0.817 nan 8.250 nan 0.000 0.497 153 T N -1.243 113.335 114.554 0.040 0.000 2.844 153 T HA 0.546 4.898 4.350 0.004 0.000 0.274 153 T C 0.275 174.982 174.700 0.012 0.000 0.991 153 T CA -0.019 62.098 62.100 0.027 0.000 0.983 153 T CB 1.805 70.695 68.868 0.038 0.000 1.310 153 T HN 0.291 nan 8.240 nan 0.000 0.596 154 S N 0.004 115.715 115.700 0.020 0.000 2.533 154 S HA 0.554 5.026 4.470 0.004 0.000 0.282 154 S C -0.080 174.501 174.600 -0.032 0.000 1.304 154 S CA -0.614 57.580 58.200 -0.011 0.000 1.063 154 S CB -0.411 62.822 63.200 0.054 0.000 0.881 154 S HN 1.320 nan 8.310 nan 0.000 0.493 155 A N 3.246 125.987 122.820 -0.131 0.000 2.449 155 A HA 0.701 5.023 4.320 0.004 0.000 0.302 155 A C -0.591 176.897 177.584 -0.161 0.000 1.048 155 A CA -0.941 51.028 52.037 -0.114 0.000 0.708 155 A CB 0.745 19.713 19.000 -0.053 0.000 1.274 155 A HN 0.784 nan 8.150 nan 0.000 0.410 156 F N 1.148 121.102 119.950 0.007 0.000 2.518 156 F HA 0.362 4.891 4.527 0.003 0.000 0.359 156 F C 0.528 176.305 175.800 -0.038 0.000 1.118 156 F CA 0.491 58.497 58.000 0.010 0.000 1.287 156 F CB 0.639 39.797 39.000 0.262 0.000 1.132 156 F HN 0.344 nan 8.300 nan 0.000 0.587 157 L N 1.566 122.856 121.223 0.111 0.000 2.322 157 L HA 0.462 4.805 4.340 0.004 0.000 0.269 157 L C 0.795 177.736 176.870 0.118 0.000 1.012 157 L CA -0.953 53.863 54.840 -0.040 0.000 0.815 157 L CB 1.634 43.457 42.059 -0.393 0.000 1.295 157 L HN 0.705 nan 8.230 nan 0.000 0.438 158 G N 2.694 111.578 108.800 0.141 0.000 3.284 158 G HA2 0.432 4.394 3.960 0.004 0.000 0.251 158 G HA3 0.432 4.394 3.960 0.004 0.000 0.251 158 G C -0.193 174.839 174.900 0.221 0.000 0.913 158 G CA 0.104 45.354 45.100 0.250 0.000 1.947 158 G HN 0.329 nan 8.290 nan 0.000 0.635 159 I N 0.642 121.264 120.570 0.088 0.000 2.619 159 I HA 0.547 4.719 4.170 0.004 0.000 0.292 159 I C -0.237 175.898 176.117 0.030 0.000 1.100 159 I CA -0.751 60.587 61.300 0.063 0.000 1.043 159 I CB 2.873 40.851 38.000 -0.038 0.000 1.239 159 I HN 0.216 nan 8.210 nan 0.000 0.420 160 T N -0.152 114.464 114.554 0.103 0.000 2.853 160 T HA 0.367 4.719 4.350 0.004 0.000 0.311 160 T C -1.187 173.452 174.700 -0.100 0.000 1.307 160 T CA -0.758 61.363 62.100 0.036 0.000 1.019 160 T CB 2.087 70.895 68.868 -0.100 0.000 1.264 160 T HN 0.667 nan 8.240 nan 0.000 0.497 161 D N -0.069 120.120 120.400 -0.352 0.000 2.891 161 D HA 0.197 4.839 4.640 0.004 0.000 0.312 161 D C 0.598 176.721 176.300 -0.295 0.000 1.354 161 D CA -0.464 53.193 54.000 -0.572 0.000 0.838 161 D CB 0.267 40.289 40.800 -1.296 0.000 1.117 161 D HN 0.767 nan 8.370 nan 0.000 0.473 162 E N -0.156 119.944 120.200 -0.167 0.000 2.106 162 E HA -0.099 4.253 4.350 0.004 0.000 0.192 162 E C 1.842 178.390 176.600 -0.086 0.000 0.984 162 E CA 0.867 57.207 56.400 -0.100 0.000 0.806 162 E CB 0.378 30.047 29.700 -0.051 0.000 0.750 162 E HN 0.149 nan 8.360 nan 0.000 0.458 163 V N 0.438 120.300 119.914 -0.087 0.000 2.255 163 V HA -0.099 4.023 4.120 0.004 0.000 0.243 163 V C 1.039 177.086 176.094 -0.078 0.000 1.038 163 V CA 1.342 63.603 62.300 -0.066 0.000 1.008 163 V CB 0.012 31.805 31.823 -0.050 0.000 0.645 163 V HN 0.137 nan 8.190 nan 0.000 0.449 164 T N 0.311 114.801 114.554 -0.107 0.000 2.847 164 T HA 0.350 4.702 4.350 0.004 0.000 0.291 164 T C -0.633 173.970 174.700 -0.162 0.000 0.998 164 T CA -0.346 61.691 62.100 -0.106 0.000 0.967 164 T CB 1.803 70.623 68.868 -0.081 0.000 0.954 164 T HN 0.332 nan 8.240 nan 0.000 0.441 165 E N 1.807 121.920 120.200 -0.145 0.000 2.529 165 E HA 0.322 4.674 4.350 0.004 0.000 0.259 165 E C 1.410 177.897 176.600 -0.188 0.000 0.966 165 E CA 1.708 58.002 56.400 -0.176 0.000 0.937 165 E CB -0.249 29.384 29.700 -0.111 0.000 0.923 165 E HN 0.909 nan 8.360 nan 0.000 0.468 166 G N 4.053 112.682 108.800 -0.284 0.000 2.253 166 G HA2 -0.264 3.699 3.960 0.004 0.000 0.251 166 G HA3 -0.264 3.699 3.960 0.004 0.000 0.251 166 G C -0.064 174.730 174.900 -0.177 0.000 0.998 166 G CA 0.286 45.281 45.100 -0.176 0.000 0.621 166 G HN 0.519 nan 8.290 nan 0.000 0.524 167 Q N 0.605 120.239 119.800 -0.276 0.000 2.503 167 Q HA 0.522 4.865 4.340 0.004 0.000 0.227 167 Q C -0.395 175.442 176.000 -0.272 0.000 1.109 167 Q CA -0.297 55.410 55.803 -0.161 0.000 0.922 167 Q CB 0.058 28.733 28.738 -0.104 0.000 1.249 167 Q HN 0.379 nan 8.270 nan 0.000 0.530 168 F N 2.440 122.408 119.950 0.031 0.000 2.456 168 F HA 0.281 4.810 4.527 0.003 0.000 0.358 168 F C 0.708 176.451 175.800 -0.095 0.000 1.095 168 F CA 0.176 58.184 58.000 0.013 0.000 1.216 168 F CB 0.626 39.702 39.000 0.126 0.000 1.125 168 F HN 0.200 nan 8.300 nan 0.000 0.549 169 M N 3.480 123.078 119.600 -0.003 0.000 2.530 169 M HA 0.324 4.806 4.480 0.004 0.000 0.307 169 M C -0.962 175.297 176.300 -0.069 0.000 1.161 169 M CA -1.075 54.172 55.300 -0.088 0.000 0.903 169 M CB 1.814 34.402 32.600 -0.020 0.000 1.711 169 M HN 0.447 nan 8.290 nan 0.000 0.451 170 Y N 0.247 120.617 120.300 0.117 0.000 2.346 170 Y HA 0.153 4.705 4.550 0.003 0.000 0.330 170 Y C 1.706 177.657 175.900 0.086 0.000 1.178 170 Y CA -0.607 57.553 58.100 0.101 0.000 1.331 170 Y CB 0.566 39.080 38.460 0.091 0.000 1.253 170 Y HN 0.555 nan 8.280 nan 0.000 0.529 171 V N -1.215 118.850 119.914 0.253 0.000 2.867 171 V HA -0.193 3.929 4.120 0.004 0.000 0.260 171 V C 1.260 177.431 176.094 0.128 0.000 1.099 171 V CA 1.969 64.374 62.300 0.175 0.000 1.122 171 V CB -1.257 30.676 31.823 0.183 0.000 0.708 171 V HN 0.964 nan 8.190 nan 0.000 0.490 172 T N -2.422 112.219 114.554 0.145 0.000 3.086 172 T HA 0.557 4.910 4.350 0.004 0.000 0.250 172 T C 0.952 175.715 174.700 0.105 0.000 1.074 172 T CA 0.431 62.583 62.100 0.087 0.000 0.988 172 T CB -0.139 68.753 68.868 0.040 0.000 0.988 172 T HN 1.813 nan 8.240 nan 0.000 0.530 173 G N -0.610 108.287 108.800 0.161 0.000 2.742 173 G HA2 0.468 4.430 3.960 0.004 0.000 0.686 173 G HA3 0.468 4.430 3.960 0.004 0.000 0.686 173 G C -0.034 175.003 174.900 0.229 0.000 1.220 173 G CA -0.535 44.655 45.100 0.151 0.000 0.783 173 G HN 1.787 nan 8.290 nan 0.000 0.646 174 G N 0.257 109.165 108.800 0.181 0.000 2.663 174 G HA2 0.309 4.271 3.960 0.004 0.000 0.686 174 G HA3 0.309 4.271 3.960 0.004 0.000 0.686 174 G C -0.155 174.844 174.900 0.165 0.000 1.246 174 G CA 0.071 45.296 45.100 0.208 0.000 0.795 174 G HN 1.175 nan 8.290 nan 0.000 0.627 175 R N -0.275 120.290 120.500 0.108 0.000 2.490 175 R HA 0.469 4.811 4.340 0.004 0.000 0.278 175 R C 0.683 176.945 176.300 -0.063 0.000 1.069 175 R CA -0.816 55.291 56.100 0.010 0.000 1.080 175 R CB 0.945 31.274 30.300 0.048 0.000 1.030 175 R HN 0.627 nan 8.270 nan 0.000 0.491 176 L N 2.480 123.568 121.223 -0.225 0.000 2.513 176 L HA -0.038 4.304 4.340 0.004 0.000 0.272 176 L C 1.030 177.954 176.870 0.090 0.000 1.187 176 L CA 1.025 55.714 54.840 -0.251 0.000 0.895 176 L CB 0.883 42.906 42.059 -0.060 0.000 1.147 176 L HN 0.875 nan 8.230 nan 0.000 0.483 177 T N 2.335 117.050 114.554 0.268 0.000 3.395 177 T HA 0.095 4.447 4.350 0.004 0.000 0.230 177 T C 0.450 175.272 174.700 0.203 0.000 0.958 177 T CA 0.165 62.406 62.100 0.235 0.000 1.377 177 T CB -0.717 68.312 68.868 0.269 0.000 1.124 177 T HN 0.402 nan 8.240 nan 0.000 0.425 178 Y N 3.612 124.000 120.300 0.147 0.000 2.346 178 Y HA 0.481 5.033 4.550 0.003 0.000 0.330 178 Y C -0.066 175.764 175.900 -0.117 0.000 1.178 178 Y CA -0.468 57.644 58.100 0.020 0.000 1.331 178 Y CB 0.618 39.103 38.460 0.042 0.000 1.253 178 Y HN 0.628 nan 8.280 nan 0.000 0.529 179 S N 3.521 118.485 115.700 -1.227 0.000 2.588 179 S HA 0.428 4.900 4.470 0.004 0.000 0.275 179 S C -1.166 172.185 174.600 -2.082 0.000 1.130 179 S CA -1.054 56.119 58.200 -1.711 0.000 0.855 179 S CB 1.793 64.459 63.200 -0.890 0.000 1.116 179 S HN 0.718 nan 8.310 nan 0.000 0.472 180 N N 0.133 117.291 118.700 -2.569 0.000 2.628 180 N HA 0.307 5.050 4.740 0.004 0.000 0.299 180 N C -1.672 173.217 175.510 -1.035 0.000 1.834 180 N CA -0.500 51.613 53.050 -1.561 0.000 0.871 180 N CB 0.151 37.839 38.487 -1.332 0.000 1.377 180 N HN 0.729 nan 8.380 nan 0.000 0.493 181 W N 1.690 122.636 121.300 -0.589 0.000 2.231 181 W HA 0.147 4.809 4.660 0.003 0.000 0.341 181 W C 1.141 177.563 176.519 -0.160 0.000 1.298 181 W CA -0.334 56.868 57.345 -0.239 0.000 1.266 181 W CB 0.654 30.003 29.460 -0.185 0.000 1.172 181 W HN -0.093 nan 8.180 nan 0.000 0.568 182 K N 2.051 122.594 120.400 0.237 0.000 2.180 182 K HA 0.070 4.392 4.320 0.004 0.000 0.251 182 K C 0.372 177.025 176.600 0.089 0.000 1.014 182 K CA -0.681 55.676 56.287 0.118 0.000 0.913 182 K CB 0.446 33.017 32.500 0.118 0.000 1.008 182 K HN 0.318 nan 8.250 nan 0.000 0.490 183 K N 1.449 121.874 120.400 0.042 0.000 2.436 183 K HA -0.124 4.198 4.320 0.004 0.000 0.275 183 K C -0.662 175.945 176.600 0.013 0.000 0.999 183 K CA 0.498 56.796 56.287 0.019 0.000 0.980 183 K CB 0.312 32.818 32.500 0.009 0.000 0.919 183 K HN 0.575 nan 8.250 nan 0.000 0.484 184 D N 0.927 121.321 120.400 -0.011 0.000 3.079 184 D HA -0.149 4.494 4.640 0.004 0.000 0.214 184 D C -0.770 175.504 176.300 -0.044 0.000 1.145 184 D CA 1.267 55.253 54.000 -0.023 0.000 0.958 184 D CB -0.522 40.278 40.800 -0.002 0.000 1.117 184 D HN 0.592 nan 8.370 nan 0.000 0.416 185 E N -0.108 120.056 120.200 -0.061 0.000 2.277 185 E HA 0.467 4.820 4.350 0.004 0.000 0.266 185 E C -2.290 174.043 176.600 -0.446 0.000 0.901 185 E CA -1.598 54.719 56.400 -0.138 0.000 0.782 185 E CB 1.974 31.706 29.700 0.053 0.000 1.228 185 E HN 0.012 nan 8.360 nan 0.000 0.424 186 P HA 0.151 nan 4.420 nan 0.000 0.278 186 P C -0.051 177.098 177.300 -0.251 0.000 1.238 186 P CA -0.208 62.521 63.100 -0.619 0.000 0.794 186 P CB 0.800 31.933 31.700 -0.944 0.000 0.955 187 N N 0.473 119.118 118.700 -0.092 0.000 2.170 187 N HA -0.019 4.724 4.740 0.004 0.000 0.222 187 N C 0.208 175.727 175.510 0.015 0.000 1.218 187 N CA -0.162 52.872 53.050 -0.027 0.000 0.889 187 N CB -0.765 37.739 38.487 0.027 0.000 1.083 187 N HN 0.266 nan 8.380 nan 0.000 0.520 188 D N 1.102 121.524 120.400 0.037 0.000 2.733 188 D HA -0.284 4.358 4.640 0.004 0.000 0.232 188 D C -0.298 176.041 176.300 0.064 0.000 1.161 188 D CA 0.689 54.719 54.000 0.050 0.000 0.653 188 D CB -1.595 39.208 40.800 0.005 0.000 1.052 188 D HN 0.498 nan 8.370 nan 0.000 0.424 189 H N -0.342 118.732 119.070 0.006 0.000 3.016 189 H HA 0.312 4.870 4.556 0.003 0.000 0.345 189 H C 1.656 176.992 175.328 0.013 0.000 1.066 189 H CA 2.102 58.154 56.048 0.007 0.000 1.390 189 H CB 0.189 29.958 29.762 0.012 0.000 1.344 189 H HN 0.501 nan 8.280 nan 0.000 0.605 190 G N 2.792 111.470 108.800 -0.204 0.000 2.583 190 G HA2 -0.385 3.578 3.960 0.004 0.000 0.292 190 G HA3 -0.385 3.578 3.960 0.004 0.000 0.292 190 G C 1.141 176.043 174.900 0.004 0.000 1.203 190 G CA 1.593 46.697 45.100 0.005 0.000 0.987 190 G HN 1.016 nan 8.290 nan 0.000 0.554 191 S N 0.818 116.546 115.700 0.048 0.000 2.603 191 S HA 0.456 4.929 4.470 0.004 0.000 0.229 191 S C 1.370 175.986 174.600 0.027 0.000 0.972 191 S CA 1.108 59.325 58.200 0.027 0.000 0.935 191 S CB -0.194 63.027 63.200 0.035 0.000 0.769 191 S HN 2.715 nan 8.310 nan 0.000 0.536 192 G N 0.088 108.914 108.800 0.044 0.000 2.627 192 G HA2 0.173 4.136 3.960 0.004 0.000 0.680 192 G HA3 0.173 4.136 3.960 0.004 0.000 0.680 192 G C -1.526 173.413 174.900 0.065 0.000 1.341 192 G CA -1.086 44.038 45.100 0.039 0.000 0.835 192 G HN 0.236 nan 8.290 nan 0.000 0.643 193 E N 0.824 121.066 120.200 0.070 0.000 2.279 193 E HA 0.397 4.749 4.350 0.004 0.000 0.252 193 E C -0.822 175.836 176.600 0.097 0.000 0.894 193 E CA -0.738 55.720 56.400 0.096 0.000 0.785 193 E CB 1.632 31.406 29.700 0.123 0.000 1.237 193 E HN 0.358 nan 8.360 nan 0.000 0.418 194 D N 1.121 121.557 120.400 0.060 0.000 2.433 194 D HA 0.120 4.763 4.640 0.004 0.000 0.211 194 D C -0.086 176.231 176.300 0.028 0.000 1.114 194 D CA 0.120 54.136 54.000 0.026 0.000 0.837 194 D CB 0.381 41.150 40.800 -0.051 0.000 0.984 194 D HN 0.234 nan 8.370 nan 0.000 0.505 195 c N -0.053 118.559 118.600 0.019 0.000 2.531 195 c HA 0.744 5.316 4.570 0.004 0.000 0.369 195 c C 0.007 174.133 174.090 0.059 0.000 1.258 195 c CA -0.602 55.654 56.329 -0.123 0.000 1.876 195 c CB 2.043 44.377 42.510 -0.293 0.000 2.256 195 c HN -0.073 nan 8.230 nan 0.000 0.510 196 V N 1.278 121.172 119.914 -0.033 0.000 2.709 196 V HA 0.681 4.804 4.120 0.004 0.000 0.308 196 V C -0.195 175.798 176.094 -0.168 0.000 1.062 196 V CA -0.319 61.919 62.300 -0.104 0.000 0.901 196 V CB 2.003 33.630 31.823 -0.327 0.000 1.003 196 V HN 1.036 nan 8.190 nan 0.000 0.425 197 T N 1.682 116.072 114.554 -0.273 0.000 2.876 197 T HA 0.743 5.095 4.350 0.004 0.000 0.289 197 T C -0.619 173.877 174.700 -0.340 0.000 1.014 197 T CA -0.505 61.372 62.100 -0.373 0.000 0.986 197 T CB 2.048 70.556 68.868 -0.601 0.000 1.021 197 T HN 0.644 nan 8.240 nan 0.000 0.458 198 I N 4.183 124.568 120.570 -0.308 0.000 2.342 198 I HA 0.547 4.719 4.170 0.004 0.000 0.291 198 I C 0.231 176.295 176.117 -0.089 0.000 1.010 198 I CA -0.603 60.596 61.300 -0.167 0.000 1.308 198 I CB 0.488 38.402 38.000 -0.143 0.000 1.400 198 I HN 0.779 nan 8.210 nan 0.000 0.488 199 V N 3.217 123.121 119.914 -0.016 0.000 6.652 199 V HA 0.522 4.644 4.120 0.004 0.000 0.274 199 V C -0.323 175.778 176.094 0.012 0.000 1.662 199 V CA -0.490 61.800 62.300 -0.016 0.000 0.592 199 V CB -0.148 31.664 31.823 -0.018 0.000 1.533 199 V HN 0.637 nan 8.190 nan 0.000 0.374 200 D N 1.117 121.525 120.400 0.014 0.000 2.455 200 D HA 0.286 4.928 4.640 0.004 0.000 0.241 200 D C 0.267 176.580 176.300 0.021 0.000 1.138 200 D CA 1.332 55.341 54.000 0.015 0.000 0.877 200 D CB -0.166 40.641 40.800 0.012 0.000 1.187 200 D HN 0.752 nan 8.370 nan 0.000 0.451 201 N N 1.338 120.048 118.700 0.016 0.000 2.863 201 N HA -0.212 4.530 4.740 0.004 0.000 0.245 201 N C 1.052 176.576 175.510 0.023 0.000 1.001 201 N CA 1.371 54.429 53.050 0.015 0.000 0.901 201 N CB -1.187 37.306 38.487 0.010 0.000 1.124 201 N HN 0.769 nan 8.380 nan 0.000 0.582 202 G N -1.731 107.092 108.800 0.039 0.000 2.157 202 G HA2 -0.317 3.645 3.960 0.004 0.000 0.248 202 G HA3 -0.317 3.645 3.960 0.004 0.000 0.248 202 G C 0.082 175.055 174.900 0.123 0.000 0.979 202 G CA 0.439 45.582 45.100 0.072 0.000 0.650 202 G HN 0.420 nan 8.290 nan 0.000 0.529 203 L N -0.777 120.497 121.223 0.084 0.000 2.466 203 L HA 0.566 4.908 4.340 0.004 0.000 0.257 203 L C 0.743 177.770 176.870 0.262 0.000 1.189 203 L CA -0.769 54.114 54.840 0.071 0.000 0.813 203 L CB 0.293 42.372 42.059 0.033 0.000 1.118 203 L HN 0.098 nan 8.230 nan 0.000 0.471 204 W N 0.690 121.907 121.300 -0.138 0.000 2.570 204 W HA 0.433 5.097 4.660 0.006 0.000 0.337 204 W C -0.170 176.382 176.519 0.055 0.000 1.067 204 W CA -0.951 56.284 57.345 -0.185 0.000 1.229 204 W CB 0.725 29.816 29.460 -0.615 0.000 1.355 204 W HN 0.318 nan 8.180 nan 0.000 0.555 205 N N 1.670 120.531 118.700 0.268 0.000 2.336 205 N HA 0.182 4.924 4.740 0.004 0.000 0.290 205 N C -1.461 174.191 175.510 0.236 0.000 1.058 205 N CA -0.487 52.719 53.050 0.260 0.000 0.865 205 N CB 1.258 39.798 38.487 0.089 0.000 1.581 205 N HN 0.325 nan 8.380 nan 0.000 0.480 206 D N 2.458 123.040 120.400 0.302 0.000 2.345 206 D HA 0.385 5.027 4.640 0.004 0.000 0.247 206 D C -0.273 176.099 176.300 0.120 0.000 1.108 206 D CA -0.084 54.057 54.000 0.234 0.000 0.894 206 D CB 1.197 42.147 40.800 0.249 0.000 1.203 206 D HN 0.454 nan 8.370 nan 0.000 0.430 207 I N -0.135 120.498 120.570 0.105 0.000 3.191 207 I HA 0.275 4.447 4.170 0.004 0.000 0.313 207 I C -0.615 175.591 176.117 0.147 0.000 1.193 207 I CA -0.767 60.588 61.300 0.090 0.000 0.968 207 I CB 2.253 40.250 38.000 -0.006 0.000 1.262 207 I HN 0.439 nan 8.210 nan 0.000 0.456 208 S N 2.411 118.206 115.700 0.158 0.000 2.549 208 S HA 0.047 4.519 4.470 0.004 0.000 0.286 208 S C 1.136 175.874 174.600 0.230 0.000 1.314 208 S CA -0.167 58.128 58.200 0.157 0.000 1.062 208 S CB 0.230 63.515 63.200 0.142 0.000 0.865 208 S HN 0.751 nan 8.310 nan 0.000 0.498 209 c N 4.003 122.681 118.600 0.130 0.000 2.437 209 c HA 0.027 4.599 4.570 0.004 0.000 0.283 209 c C 2.380 176.573 174.090 0.172 0.000 1.424 209 c CA 0.155 56.528 56.329 0.072 0.000 1.782 209 c CB -1.394 41.101 42.510 -0.025 0.000 1.833 209 c HN 0.850 nan 8.230 nan 0.000 0.532 210 Q N 0.815 120.722 119.800 0.178 0.000 2.432 210 Q HA 0.307 4.649 4.340 0.004 0.000 0.205 210 Q C 1.058 177.187 176.000 0.215 0.000 0.945 210 Q CA 0.362 56.263 55.803 0.163 0.000 0.924 210 Q CB -0.290 28.512 28.738 0.107 0.000 1.016 210 Q HN 0.662 nan 8.270 nan 0.000 0.503 211 A N 0.122 123.125 122.820 0.305 0.000 2.386 211 A HA 0.411 4.733 4.320 0.004 0.000 0.248 211 A C -0.057 177.717 177.584 0.316 0.000 1.082 211 A CA -0.268 51.929 52.037 0.266 0.000 0.789 211 A CB 0.495 19.682 19.000 0.312 0.000 1.025 211 A HN 0.132 nan 8.150 nan 0.000 0.490 212 S N 1.752 117.454 115.700 0.004 0.000 2.438 212 S HA 0.529 5.001 4.470 0.004 0.000 0.293 212 S C -0.443 173.870 174.600 -0.478 0.000 1.141 212 S CA -0.395 57.782 58.200 -0.038 0.000 1.080 212 S CB 0.062 63.234 63.200 -0.046 0.000 0.978 212 S HN 0.696 nan 8.310 nan 0.000 0.479 213 H N 0.559 119.577 119.070 -0.087 0.000 2.946 213 H HA 0.322 4.880 4.556 0.004 0.000 0.365 213 H C -0.173 175.107 175.328 -0.080 0.000 1.197 213 H CA -0.652 55.221 56.048 -0.292 0.000 1.131 213 H CB 1.363 30.596 29.762 -0.880 0.000 1.849 213 H HN 0.393 nan 8.280 nan 0.000 0.555 214 T N 1.376 115.954 114.554 0.041 0.000 2.933 214 T HA 0.196 4.548 4.350 0.004 0.000 0.306 214 T C 0.473 175.234 174.700 0.102 0.000 1.045 214 T CA -0.060 62.077 62.100 0.061 0.000 1.143 214 T CB 0.115 69.008 68.868 0.043 0.000 1.003 214 T HN 0.555 nan 8.240 nan 0.000 0.540 215 A N 3.496 126.366 122.820 0.084 0.000 2.276 215 A HA 0.577 4.899 4.320 0.004 0.000 0.300 215 A C -0.281 177.312 177.584 0.014 0.000 1.235 215 A CA -0.583 51.500 52.037 0.078 0.000 0.867 215 A CB 0.329 19.361 19.000 0.053 0.000 1.137 215 A HN 0.683 nan 8.150 nan 0.000 0.527 216 V N 2.918 122.843 119.914 0.018 0.000 2.483 216 V HA 0.309 4.432 4.120 0.004 0.000 0.297 216 V C -0.226 175.857 176.094 -0.017 0.000 1.027 216 V CA -0.616 61.675 62.300 -0.015 0.000 0.855 216 V CB 1.118 32.922 31.823 -0.031 0.000 0.995 216 V HN 1.031 nan 8.190 nan 0.000 0.424 217 c N 3.941 122.508 118.600 -0.055 0.000 2.399 217 c HA 0.798 5.371 4.570 0.004 0.000 0.348 217 c C 0.197 174.150 174.090 -0.229 0.000 1.183 217 c CA -0.678 55.538 56.329 -0.188 0.000 2.023 217 c CB 1.198 43.539 42.510 -0.281 0.000 2.361 217 c HN 1.020 nan 8.230 nan 0.000 0.521 218 E N 0.527 120.478 120.200 -0.416 0.000 2.277 218 E HA 0.767 5.119 4.350 0.004 0.000 0.266 218 E C -1.834 174.308 176.600 -0.762 0.000 0.901 218 E CA -0.405 55.748 56.400 -0.410 0.000 0.782 218 E CB 1.341 30.938 29.700 -0.172 0.000 1.228 218 E HN 0.505 nan 8.360 nan 0.000 0.424 219 F N 0.994 120.845 119.950 -0.165 0.000 2.577 219 F HA 0.451 4.980 4.527 0.003 0.000 0.318 219 F C -2.148 173.618 175.800 -0.056 0.000 1.065 219 F CA -2.403 55.576 58.000 -0.035 0.000 0.929 219 F CB 1.906 40.975 39.000 0.115 0.000 1.237 219 F HN 0.342 nan 8.300 nan 0.000 0.468 220 P HA 0.105 nan 4.420 nan 0.000 0.268 220 P C -0.590 176.739 177.300 0.047 0.000 1.208 220 P CA -0.068 63.059 63.100 0.044 0.000 0.777 220 P CB 0.697 32.425 31.700 0.047 0.000 0.875 221 A N 0.000 122.821 122.820 0.002 0.000 2.254 221 A HA 0.000 4.322 4.320 0.004 0.000 0.244 221 A CA 0.000 52.038 52.037 0.001 0.000 0.836 221 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486