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 2cv8_1_A DATA FIRST_RESID 2 DATA SEQUENCE IGELVKDKIL IKNIEDARLI YKXGYYGKPI GXXXXXXXXX XXSELILSLI DATA SEQUENCE EGVYLVKKGK LEIVSNGERL DFERLYQIGV TQIPRFRILY SVYEDLREKG DATA SEQUENCE YVVRSGIKYG ADFAVYTIGP XXXXXPYLVI ALDENSQISS NEILGFGRVS DATA SEQUENCE XXXXKELILG IVNLTNGKIR YIXFKWLK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.125 176.117 0.013 0.000 1.063 2 I CA 0.000 61.305 61.300 0.009 0.000 1.566 2 I CB 0.000 38.004 38.000 0.007 0.000 1.214 3 G N 5.301 114.111 108.800 0.016 0.000 2.571 3 G HA2 0.643 4.603 3.960 -0.000 0.000 0.304 3 G HA3 0.643 4.603 3.960 -0.000 0.000 0.304 3 G C -1.148 173.762 174.900 0.017 0.000 1.314 3 G CA -0.330 44.782 45.100 0.020 0.000 0.975 3 G HN 0.417 nan 8.290 nan 0.000 0.485 4 E N 0.357 120.567 120.200 0.016 0.000 2.216 4 E HA 0.259 4.609 4.350 -0.000 0.000 0.279 4 E C -0.790 175.816 176.600 0.011 0.000 0.997 4 E CA -0.747 55.660 56.400 0.011 0.000 0.817 4 E CB 2.439 32.144 29.700 0.009 0.000 1.096 4 E HN 0.319 nan 8.360 nan 0.000 0.393 5 L N 4.262 125.487 121.223 0.004 0.000 2.290 5 L HA 0.259 4.599 4.340 -0.000 0.000 0.284 5 L C -0.735 176.133 176.870 -0.003 0.000 1.078 5 L CA -0.253 54.586 54.840 -0.001 0.000 0.815 5 L CB 1.175 43.226 42.059 -0.014 0.000 1.162 5 L HN 0.218 nan 8.230 nan 0.000 0.435 6 V N 6.711 126.625 119.914 -0.000 0.000 2.443 6 V HA 0.494 4.614 4.120 -0.000 0.000 0.272 6 V C 0.055 176.148 176.094 -0.003 0.000 1.002 6 V CA 0.054 62.354 62.300 -0.001 0.000 0.840 6 V CB -0.168 31.658 31.823 0.004 0.000 1.042 6 V HN 1.032 nan 8.190 nan 0.000 0.446 7 K N 3.365 123.758 120.400 -0.011 0.000 6.566 7 K HA -0.185 4.135 4.320 -0.000 0.000 0.190 7 K C 0.172 176.760 176.600 -0.020 0.000 1.368 7 K CA 1.509 57.788 56.287 -0.015 0.000 0.785 7 K CB -1.199 31.297 32.500 -0.006 0.000 0.561 7 K HN 0.785 nan 8.250 nan 0.000 0.557 8 D N 1.984 122.378 120.400 -0.010 0.000 2.395 8 D HA 0.210 4.850 4.640 -0.000 0.000 0.213 8 D C -0.110 176.199 176.300 0.015 0.000 1.110 8 D CA 0.296 54.292 54.000 -0.007 0.000 0.835 8 D CB 0.358 41.159 40.800 0.001 0.000 0.965 8 D HN 0.252 nan 8.370 nan 0.000 0.505 9 K N -0.170 120.241 120.400 0.017 0.000 2.433 9 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 9 K C -0.843 175.775 176.600 0.030 0.000 1.015 9 K CA -0.925 55.382 56.287 0.034 0.000 0.860 9 K CB 2.562 35.085 32.500 0.039 0.000 1.359 9 K HN -0.130 nan 8.250 nan 0.000 0.452 10 I N 2.383 122.980 120.570 0.044 0.000 2.418 10 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 10 I C -1.106 175.038 176.117 0.044 0.000 1.008 10 I CA -0.953 60.371 61.300 0.041 0.000 1.104 10 I CB 1.583 39.613 38.000 0.050 0.000 1.264 10 I HN 0.280 nan 8.210 nan 0.000 0.438 11 L N 8.004 129.246 121.223 0.033 0.000 2.292 11 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 11 L C -0.606 176.282 176.870 0.030 0.000 1.065 11 L CA -0.001 54.857 54.840 0.030 0.000 0.806 11 L CB 0.774 42.845 42.059 0.021 0.000 1.175 11 L HN 0.353 nan 8.230 nan 0.000 0.431 12 I N 6.360 126.949 120.570 0.033 0.000 2.388 12 I HA 0.179 4.349 4.170 -0.000 0.000 0.281 12 I C 1.010 177.140 176.117 0.021 0.000 1.046 12 I CA -0.326 60.992 61.300 0.030 0.000 1.187 12 I CB 1.173 39.198 38.000 0.042 0.000 1.351 12 I HN 0.778 nan 8.210 nan 0.000 0.472 13 K N 3.935 124.345 120.400 0.016 0.000 2.155 13 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 13 K C 0.825 177.430 176.600 0.008 0.000 1.052 13 K CA 0.496 56.789 56.287 0.010 0.000 0.948 13 K CB 0.236 32.741 32.500 0.008 0.000 0.728 13 K HN 0.398 nan 8.250 nan 0.000 0.448 14 N N 1.881 120.587 118.700 0.010 0.000 2.442 14 N HA 0.022 4.762 4.740 -0.000 0.000 0.265 14 N C 0.770 176.286 175.510 0.009 0.000 1.138 14 N CA -0.033 53.022 53.050 0.008 0.000 0.956 14 N CB 0.802 39.294 38.487 0.008 0.000 1.067 14 N HN 0.160 nan 8.380 nan 0.000 0.474 15 I N 2.902 123.475 120.570 0.005 0.000 2.394 15 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 15 I C 1.847 177.969 176.117 0.008 0.000 1.136 15 I CA 0.982 62.284 61.300 0.003 0.000 1.425 15 I CB 0.031 38.030 38.000 -0.002 0.000 1.079 15 I HN 0.637 nan 8.210 nan 0.000 0.425 16 E N 0.934 121.139 120.200 0.009 0.000 2.028 16 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 16 E C 1.715 178.325 176.600 0.017 0.000 0.988 16 E CA 1.580 57.987 56.400 0.011 0.000 0.799 16 E CB -0.114 29.591 29.700 0.008 0.000 0.755 16 E HN 0.429 nan 8.360 nan 0.000 0.447 17 D N 0.726 121.136 120.400 0.016 0.000 2.133 17 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 17 D C 1.807 178.127 176.300 0.033 0.000 0.997 17 D CA 1.539 55.551 54.000 0.019 0.000 0.840 17 D CB -0.305 40.504 40.800 0.015 0.000 0.947 17 D HN 0.207 nan 8.370 nan 0.000 0.452 18 A N 0.877 123.718 122.820 0.034 0.000 1.841 18 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 18 A C 2.132 179.761 177.584 0.076 0.000 1.199 18 A CA 1.848 53.914 52.037 0.049 0.000 0.621 18 A CB -0.684 18.330 19.000 0.022 0.000 0.835 18 A HN 0.123 nan 8.150 nan 0.000 0.445 19 R N -0.570 119.961 120.500 0.052 0.000 2.139 19 R HA -0.118 4.222 4.340 -0.000 0.000 0.243 19 R C 2.052 178.409 176.300 0.095 0.000 1.145 19 R CA 1.486 57.630 56.100 0.073 0.000 0.976 19 R CB -0.546 29.776 30.300 0.037 0.000 0.866 19 R HN 0.567 nan 8.270 nan 0.000 0.449 20 L N -0.000 121.260 121.223 0.062 0.000 2.044 20 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 20 L C 2.342 179.244 176.870 0.053 0.000 1.075 20 L CA 1.141 56.007 54.840 0.043 0.000 0.747 20 L CB -0.404 41.668 42.059 0.021 0.000 0.903 20 L HN 0.145 nan 8.230 nan 0.000 0.435 21 I N -1.114 119.495 120.570 0.066 0.000 2.264 21 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 21 I C 2.539 178.755 176.117 0.165 0.000 1.111 21 I CA 1.540 62.877 61.300 0.062 0.000 1.382 21 I CB -0.319 37.719 38.000 0.062 0.000 1.060 21 I HN 0.214 nan 8.210 nan 0.000 0.418 22 Y N 1.734 122.071 120.300 0.061 0.000 2.286 22 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 22 Y C 1.712 177.576 175.900 -0.060 0.000 1.124 22 Y CA 0.903 59.036 58.100 0.056 0.000 1.178 22 Y CB -0.007 38.461 38.460 0.013 0.000 1.010 22 Y HN -0.060 nan 8.280 nan 0.000 0.536 26 Y N -1.756 118.298 120.300 -0.410 0.000 3.018 26 Y HA -0.239 4.311 4.550 -0.000 0.000 0.181 26 Y C -0.087 175.590 175.900 -0.372 0.000 1.542 26 Y CA 0.063 57.756 58.100 -0.677 0.000 0.975 26 Y CB -2.679 35.477 38.460 -0.507 0.000 1.379 26 Y HN 0.479 nan 8.280 nan 0.000 0.423 27 Y N 0.324 120.623 120.300 -0.001 0.000 2.387 27 Y HA 0.632 5.182 4.550 -0.000 0.000 0.330 27 Y C 1.143 177.231 175.900 0.313 0.000 1.133 27 Y CA -0.421 57.797 58.100 0.195 0.000 1.152 27 Y CB 1.600 40.174 38.460 0.190 0.000 1.215 27 Y HN 0.569 nan 8.280 nan 0.000 0.466 28 G N 2.309 111.355 108.800 0.411 0.000 2.915 28 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.337 28 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.337 28 G C -0.998 174.089 174.900 0.311 0.000 1.477 28 G CA -0.328 44.963 45.100 0.319 0.000 0.916 28 G HN 0.752 nan 8.290 nan 0.000 0.550 29 K N 0.685 121.195 120.400 0.183 0.000 2.443 29 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 29 K C -2.710 173.906 176.600 0.026 0.000 0.933 29 K CA -1.973 54.379 56.287 0.108 0.000 0.792 29 K CB 2.276 34.841 32.500 0.109 0.000 1.185 29 K HN 0.317 nan 8.250 nan 0.000 0.425 30 P HA 0.204 nan 4.420 nan 0.000 0.276 30 P C -0.533 176.750 177.300 -0.028 0.000 1.244 30 P CA -0.365 62.695 63.100 -0.067 0.000 0.801 30 P CB 0.615 32.230 31.700 -0.143 0.000 1.006 31 I N 1.018 121.578 120.570 -0.018 0.000 2.320 31 I HA 0.244 4.414 4.170 -0.000 0.000 0.283 31 I C 1.114 177.223 176.117 -0.013 0.000 1.086 31 I CA 0.016 61.312 61.300 -0.007 0.000 1.539 31 I CB -0.688 37.312 38.000 -0.000 0.000 1.504 31 I HN 0.324 nan 8.210 nan 0.000 0.661 45 E N 4.199 124.394 120.200 -0.009 0.000 2.289 45 E HA 0.259 4.609 4.350 -0.000 0.000 0.278 45 E C -0.299 176.303 176.600 0.003 0.000 1.032 45 E CA -0.685 55.716 56.400 0.001 0.000 0.854 45 E CB 0.842 30.546 29.700 0.007 0.000 1.046 45 E HN 0.524 nan 8.360 nan 0.000 0.409 46 L N 4.509 125.741 121.223 0.015 0.000 2.331 46 L HA 0.323 4.663 4.340 -0.000 0.000 0.278 46 L C -0.334 176.569 176.870 0.055 0.000 1.106 46 L CA -0.304 54.556 54.840 0.034 0.000 0.824 46 L CB 0.305 42.401 42.059 0.061 0.000 1.142 46 L HN 0.642 nan 8.230 nan 0.000 0.443 47 I N 6.433 127.043 120.570 0.067 0.000 2.355 47 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 47 I C -0.329 175.852 176.117 0.107 0.000 0.999 47 I CA -0.537 60.807 61.300 0.074 0.000 1.163 47 I CB 1.680 39.714 38.000 0.057 0.000 1.316 47 I HN 0.454 nan 8.210 nan 0.000 0.454 48 L N 5.611 126.898 121.223 0.108 0.000 2.325 48 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 48 L C 0.499 177.434 176.870 0.109 0.000 1.023 48 L CA -0.531 54.389 54.840 0.133 0.000 0.811 48 L CB 2.037 44.180 42.059 0.140 0.000 1.249 48 L HN 0.609 nan 8.230 nan 0.000 0.431 49 S N 1.634 117.403 115.700 0.115 0.000 2.652 49 S HA 0.336 4.806 4.470 -0.000 0.000 0.270 49 S C 1.095 175.759 174.600 0.106 0.000 1.243 49 S CA -0.799 57.461 58.200 0.100 0.000 0.999 49 S CB 1.208 64.469 63.200 0.101 0.000 0.973 49 S HN 0.600 nan 8.310 nan 0.000 0.544 50 L N 0.834 122.128 121.223 0.118 0.000 2.081 50 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 50 L C 2.363 179.376 176.870 0.238 0.000 1.080 50 L CA 1.352 56.281 54.840 0.148 0.000 0.754 50 L CB -0.597 41.536 42.059 0.122 0.000 0.893 50 L HN 0.741 nan 8.230 nan 0.000 0.433 51 I N -0.441 120.259 120.570 0.217 0.000 2.163 51 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 51 I C 2.443 178.543 176.117 -0.028 0.000 1.085 51 I CA 1.503 62.861 61.300 0.097 0.000 1.347 51 I CB -0.286 37.657 38.000 -0.094 0.000 1.044 51 I HN 0.334 nan 8.210 nan 0.000 0.408 52 E N 0.612 120.759 120.200 -0.089 0.000 2.047 52 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 52 E C 2.304 179.053 176.600 0.249 0.000 0.987 52 E CA 1.169 57.603 56.400 0.057 0.000 0.799 52 E CB -0.362 29.448 29.700 0.184 0.000 0.752 52 E HN 0.581 nan 8.360 nan 0.000 0.449 53 G N 1.184 110.094 108.800 0.183 0.000 2.446 53 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 53 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 53 G C 1.765 176.785 174.900 0.200 0.000 1.168 53 G CA 0.860 46.056 45.100 0.160 0.000 0.771 53 G HN 0.123 nan 8.290 nan 0.000 0.551 54 V N -0.170 119.886 119.914 0.237 0.000 2.407 54 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 54 V C 2.268 178.667 176.094 0.508 0.000 1.055 54 V CA 1.759 64.216 62.300 0.261 0.000 1.049 54 V CB -0.655 31.237 31.823 0.115 0.000 0.662 54 V HN 0.474 nan 8.190 nan 0.000 0.455 55 Y N 0.667 121.271 120.300 0.507 0.000 2.089 55 Y HA -0.197 4.353 4.550 0.000 0.000 0.282 55 Y C 2.242 178.344 175.900 0.336 0.000 1.139 55 Y CA 1.585 60.031 58.100 0.576 0.000 1.123 55 Y CB -0.476 38.349 38.460 0.609 0.000 0.980 55 Y HN 0.123 nan 8.280 nan 0.000 0.493 56 L N -1.143 120.155 121.223 0.125 0.000 2.079 56 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 56 L C 2.388 179.223 176.870 -0.059 0.000 1.081 56 L CA 1.266 56.047 54.840 -0.098 0.000 0.752 56 L CB -0.902 41.110 42.059 -0.077 0.000 0.896 56 L HN 0.145 nan 8.230 nan 0.000 0.433 57 V N 0.134 120.089 119.914 0.068 0.000 2.261 57 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 57 V C 2.598 178.729 176.094 0.062 0.000 1.047 57 V CA 2.023 64.377 62.300 0.090 0.000 1.015 57 V CB -0.537 31.393 31.823 0.179 0.000 0.642 57 V HN 0.466 nan 8.190 nan 0.000 0.446 58 K N -0.083 120.388 120.400 0.117 0.000 2.211 58 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 58 K C 1.789 178.284 176.600 -0.176 0.000 1.047 58 K CA 1.186 57.410 56.287 -0.105 0.000 0.935 58 K CB 0.003 32.409 32.500 -0.157 0.000 0.728 58 K HN 0.254 nan 8.250 nan 0.000 0.452 59 K N -0.461 119.802 120.400 -0.227 0.000 2.487 59 K HA 0.038 4.358 4.320 -0.000 0.000 0.192 59 K C 1.066 177.579 176.600 -0.145 0.000 1.027 59 K CA 0.817 56.955 56.287 -0.248 0.000 1.054 59 K CB 0.196 32.458 32.500 -0.397 0.000 0.824 59 K HN 0.468 nan 8.250 nan 0.000 0.510 60 G N 1.739 110.477 108.800 -0.103 0.000 2.175 60 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.265 60 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.265 60 G C 0.839 175.701 174.900 -0.064 0.000 0.979 60 G CA 0.938 45.998 45.100 -0.066 0.000 0.663 60 G HN 0.296 nan 8.290 nan 0.000 0.533 61 K N -1.092 119.254 120.400 -0.090 0.000 2.417 61 K HA 0.601 4.921 4.320 -0.000 0.000 0.196 61 K C 0.200 176.759 176.600 -0.069 0.000 1.023 61 K CA 0.275 56.509 56.287 -0.087 0.000 1.122 61 K CB 0.417 32.837 32.500 -0.133 0.000 0.850 61 K HN 0.584 nan 8.250 nan 0.000 0.521 62 L N -0.826 120.370 121.223 -0.046 0.000 2.591 62 L HA 0.367 4.707 4.340 -0.000 0.000 0.257 62 L C -1.856 175.016 176.870 0.002 0.000 0.935 62 L CA -0.374 54.453 54.840 -0.021 0.000 0.873 62 L CB 1.882 43.928 42.059 -0.022 0.000 1.397 62 L HN -0.192 nan 8.230 nan 0.000 0.414 63 E N 3.977 124.181 120.200 0.007 0.000 2.195 63 E HA 0.606 4.956 4.350 -0.000 0.000 0.271 63 E C -1.229 175.382 176.600 0.018 0.000 0.923 63 E CA -0.424 55.985 56.400 0.015 0.000 0.790 63 E CB 2.506 32.212 29.700 0.009 0.000 1.155 63 E HN 0.600 nan 8.360 nan 0.000 0.402 64 I N 1.700 122.284 120.570 0.022 0.000 2.608 64 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 64 I C -0.674 175.450 176.117 0.011 0.000 1.049 64 I CA -0.906 60.405 61.300 0.018 0.000 1.063 64 I CB 2.148 40.162 38.000 0.023 0.000 1.248 64 I HN 0.082 nan 8.210 nan 0.000 0.424 65 V N 3.699 123.618 119.914 0.008 0.000 2.876 65 V HA 0.446 4.566 4.120 -0.000 0.000 0.312 65 V C -0.445 175.649 176.094 -0.000 0.000 1.085 65 V CA -0.584 61.718 62.300 0.003 0.000 0.945 65 V CB 2.156 33.981 31.823 0.004 0.000 1.017 65 V HN 0.699 nan 8.190 nan 0.000 0.428 66 S N 3.975 119.672 115.700 -0.004 0.000 2.399 66 S HA 0.394 4.864 4.470 -0.000 0.000 0.215 66 S C 0.030 174.626 174.600 -0.007 0.000 1.456 66 S CA -0.471 57.724 58.200 -0.008 0.000 1.199 66 S CB -0.600 62.591 63.200 -0.014 0.000 1.063 66 S HN 0.893 nan 8.310 nan 0.000 0.476 67 N N 3.159 121.857 118.700 -0.004 0.000 2.614 67 N HA -0.239 4.501 4.740 -0.000 0.000 0.276 67 N C 0.905 176.413 175.510 -0.004 0.000 1.119 67 N CA 0.568 53.616 53.050 -0.004 0.000 0.742 67 N CB -0.881 37.603 38.487 -0.005 0.000 0.900 67 N HN 1.104 nan 8.380 nan 0.000 0.549 68 G N 0.592 109.391 108.800 -0.002 0.000 2.900 68 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.223 68 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.223 68 G C -0.005 174.894 174.900 -0.002 0.000 1.293 68 G CA 0.562 45.661 45.100 -0.002 0.000 0.792 68 G HN 0.665 nan 8.290 nan 0.000 0.527 69 E N 1.435 121.633 120.200 -0.003 0.000 2.414 69 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 69 E C 0.473 177.072 176.600 -0.002 0.000 1.000 69 E CA -0.433 55.965 56.400 -0.004 0.000 0.914 69 E CB 0.266 29.962 29.700 -0.007 0.000 0.948 69 E HN 0.432 nan 8.360 nan 0.000 0.444 70 R N 5.586 126.086 120.500 0.001 0.000 2.204 70 R HA 0.182 4.522 4.340 -0.000 0.000 0.341 70 R C -0.870 175.433 176.300 0.005 0.000 1.035 70 R CA -0.713 55.390 56.100 0.005 0.000 0.887 70 R CB 0.344 30.648 30.300 0.007 0.000 1.114 70 R HN 0.458 nan 8.270 nan 0.000 0.473 71 L N 5.595 126.821 121.223 0.004 0.000 2.265 71 L HA 0.188 4.528 4.340 -0.000 0.000 0.288 71 L C 0.339 177.221 176.870 0.019 0.000 1.058 71 L CA -0.141 54.700 54.840 0.001 0.000 0.809 71 L CB 0.664 42.715 42.059 -0.015 0.000 1.179 71 L HN 0.743 nan 8.230 nan 0.000 0.429 72 D N 1.777 122.196 120.400 0.031 0.000 2.506 72 D HA 0.022 4.662 4.640 -0.000 0.000 0.272 72 D C 1.135 177.494 176.300 0.099 0.000 1.214 72 D CA -0.578 53.466 54.000 0.074 0.000 1.067 72 D CB 0.486 41.334 40.800 0.079 0.000 1.117 72 D HN 0.289 nan 8.370 nan 0.000 0.578 73 F N 0.583 120.542 119.950 0.015 0.000 2.065 73 F HA -0.206 4.321 4.527 0.000 0.000 0.298 73 F C 2.058 177.883 175.800 0.042 0.000 1.112 73 F CA 2.046 60.064 58.000 0.030 0.000 1.212 73 F CB -0.154 38.858 39.000 0.020 0.000 0.975 73 F HN 0.266 nan 8.300 nan 0.000 0.476 74 E N 0.086 120.344 120.200 0.098 0.000 2.085 74 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 74 E C 2.312 178.876 176.600 -0.060 0.000 0.994 74 E CA 1.343 57.745 56.400 0.004 0.000 0.801 74 E CB -0.302 29.438 29.700 0.067 0.000 0.743 74 E HN 0.230 nan 8.360 nan 0.000 0.453 75 R N -0.056 120.417 120.500 -0.045 0.000 2.073 75 R HA 0.028 4.368 4.340 -0.000 0.000 0.229 75 R C 2.481 178.707 176.300 -0.122 0.000 1.120 75 R CA 0.695 56.756 56.100 -0.064 0.000 0.967 75 R CB -0.656 29.622 30.300 -0.037 0.000 0.862 75 R HN 0.266 nan 8.270 nan 0.000 0.436 76 L N -0.505 120.633 121.223 -0.142 0.000 2.017 76 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 76 L C 2.401 179.074 176.870 -0.329 0.000 1.073 76 L CA 1.375 56.100 54.840 -0.191 0.000 0.745 76 L CB -0.545 41.436 42.059 -0.131 0.000 0.894 76 L HN 0.136 nan 8.230 nan 0.000 0.432 77 Y N 0.691 120.665 120.300 -0.544 0.000 2.097 77 Y HA -0.401 4.149 4.550 -0.000 0.000 0.282 77 Y C 2.817 178.397 175.900 -0.534 0.000 1.152 77 Y CA 2.219 59.957 58.100 -0.603 0.000 1.136 77 Y CB -0.198 37.837 38.460 -0.707 0.000 0.975 77 Y HN 0.180 nan 8.280 nan 0.000 0.498 78 Q N 0.705 120.396 119.800 -0.182 0.000 2.135 78 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 78 Q C 1.998 177.805 176.000 -0.322 0.000 0.981 78 Q CA 2.367 58.061 55.803 -0.181 0.000 0.856 78 Q CB -0.658 28.033 28.738 -0.078 0.000 0.902 78 Q HN 0.714 nan 8.270 nan 0.000 0.425 79 I N -0.500 119.867 120.570 -0.337 0.000 2.286 79 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 79 I C 2.132 177.953 176.117 -0.493 0.000 1.115 79 I CA 1.023 62.132 61.300 -0.319 0.000 1.392 79 I CB -0.721 37.138 38.000 -0.236 0.000 1.065 79 I HN 0.389 nan 8.210 nan 0.000 0.418 80 G N 0.739 109.002 108.800 -0.894 0.000 2.421 80 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 80 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 80 G C 1.717 175.892 174.900 -1.208 0.000 1.171 80 G CA 0.900 45.078 45.100 -1.537 0.000 0.775 80 G HN 0.235 nan 8.290 nan 0.000 0.543 81 V N 0.977 120.277 119.914 -1.024 0.000 2.332 81 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 81 V C 3.149 179.110 176.094 -0.221 0.000 1.055 81 V CA 2.435 64.492 62.300 -0.406 0.000 1.038 81 V CB -0.957 30.720 31.823 -0.244 0.000 0.651 81 V HN 0.403 nan 8.190 nan 0.000 0.450 82 T N -1.005 113.407 114.554 -0.236 0.000 2.770 82 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 82 T C 1.972 176.603 174.700 -0.115 0.000 1.039 82 T CA 1.198 63.214 62.100 -0.140 0.000 1.142 82 T CB -0.192 68.600 68.868 -0.127 0.000 0.868 82 T HN 0.403 nan 8.240 nan 0.000 0.435 83 Q N 0.146 119.855 119.800 -0.151 0.000 2.062 83 Q HA 0.169 4.509 4.340 -0.000 0.000 0.196 83 Q C 0.558 176.531 176.000 -0.046 0.000 0.967 83 Q CA 0.682 56.428 55.803 -0.095 0.000 0.832 83 Q CB -0.327 28.348 28.738 -0.106 0.000 0.899 83 Q HN 0.405 nan 8.270 nan 0.000 0.442 84 I N 2.578 123.127 120.570 -0.035 0.000 2.315 84 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 84 I C -2.256 173.923 176.117 0.103 0.000 1.006 84 I CA -2.475 58.871 61.300 0.077 0.000 1.265 84 I CB 1.103 39.244 38.000 0.236 0.000 1.387 84 I HN -0.112 nan 8.210 nan 0.000 0.475 85 P HA 0.247 nan 4.420 nan 0.000 0.271 85 P C -0.242 177.107 177.300 0.082 0.000 1.216 85 P CA -0.231 62.906 63.100 0.061 0.000 0.771 85 P CB 0.420 32.141 31.700 0.034 0.000 0.864 86 R N 0.382 120.933 120.500 0.084 0.000 3.878 86 R HA -0.252 4.088 4.340 -0.000 0.000 0.330 86 R C 0.953 177.314 176.300 0.102 0.000 1.186 86 R CA 0.230 56.377 56.100 0.078 0.000 0.885 86 R CB -2.690 27.633 30.300 0.038 0.000 1.377 86 R HN 0.421 nan 8.270 nan 0.000 0.523 87 F N 1.471 121.421 119.950 0.000 0.000 2.091 87 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 87 F C 2.456 178.281 175.800 0.042 0.000 1.103 87 F CA 1.938 59.929 58.000 -0.014 0.000 1.228 87 F CB -0.026 38.893 39.000 -0.135 0.000 0.984 87 F HN 0.017 nan 8.300 nan 0.000 0.477 88 R N 0.537 121.148 120.500 0.185 0.000 2.080 88 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 88 R C 2.395 178.781 176.300 0.144 0.000 1.137 88 R CA 2.405 58.632 56.100 0.212 0.000 0.943 88 R CB -0.986 29.466 30.300 0.254 0.000 0.846 88 R HN 0.563 nan 8.270 nan 0.000 0.431 89 I N -1.550 119.080 120.570 0.099 0.000 2.439 89 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 89 I C 1.994 178.165 176.117 0.090 0.000 1.139 89 I CA 1.366 62.715 61.300 0.082 0.000 1.438 89 I CB -0.385 37.650 38.000 0.058 0.000 1.085 89 I HN 0.036 nan 8.210 nan 0.000 0.427 90 L N -0.130 121.132 121.223 0.065 0.000 2.056 90 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 90 L C 2.799 179.777 176.870 0.181 0.000 1.078 90 L CA 1.595 56.533 54.840 0.163 0.000 0.749 90 L CB -0.751 41.349 42.059 0.069 0.000 0.901 90 L HN 0.299 nan 8.230 nan 0.000 0.433 91 Y N 0.252 120.432 120.300 -0.201 0.000 2.314 91 Y HA -0.190 4.360 4.550 -0.000 0.000 0.293 91 Y C 2.726 178.667 175.900 0.069 0.000 1.129 91 Y CA 1.368 59.364 58.100 -0.172 0.000 1.201 91 Y CB -0.101 38.076 38.460 -0.472 0.000 0.999 91 Y HN 0.047 nan 8.280 nan 0.000 0.541 92 S N -0.621 115.103 115.700 0.040 0.000 2.368 92 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 92 S C 2.061 176.623 174.600 -0.064 0.000 1.030 92 S CA 1.607 59.815 58.200 0.013 0.000 0.999 92 S CB -0.633 62.621 63.200 0.091 0.000 0.844 92 S HN 0.327 nan 8.310 nan 0.000 0.459 93 V N 0.331 120.249 119.914 0.006 0.000 2.379 93 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 93 V C 1.870 177.819 176.094 -0.242 0.000 1.044 93 V CA 1.526 63.841 62.300 0.025 0.000 1.036 93 V CB -0.807 31.162 31.823 0.243 0.000 0.664 93 V HN 0.507 nan 8.190 nan 0.000 0.453 94 Y N 1.363 121.372 120.300 -0.486 0.000 2.053 94 Y HA -0.314 4.236 4.550 -0.000 0.000 0.277 94 Y C 2.744 178.241 175.900 -0.671 0.000 1.159 94 Y CA 2.510 60.140 58.100 -0.783 0.000 1.125 94 Y CB -0.221 37.868 38.460 -0.620 0.000 0.969 94 Y HN 0.340 nan 8.280 nan 0.000 0.492 95 E N -0.228 119.636 120.200 -0.560 0.000 2.038 95 E HA -0.313 4.037 4.350 -0.000 0.000 0.195 95 E C 1.931 178.317 176.600 -0.357 0.000 1.000 95 E CA 1.776 57.847 56.400 -0.547 0.000 0.803 95 E CB -0.430 28.961 29.700 -0.515 0.000 0.750 95 E HN 0.650 nan 8.360 nan 0.000 0.448 96 D N -0.130 120.130 120.400 -0.233 0.000 2.104 96 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 96 D C 2.190 178.393 176.300 -0.162 0.000 0.994 96 D CA 1.408 55.344 54.000 -0.107 0.000 0.830 96 D CB -0.105 40.698 40.800 0.005 0.000 0.959 96 D HN 0.213 nan 8.370 nan 0.000 0.452 97 L N -0.558 120.482 121.223 -0.305 0.000 2.056 97 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 97 L C 2.669 179.367 176.870 -0.287 0.000 1.078 97 L CA 0.764 55.373 54.840 -0.385 0.000 0.749 97 L CB -0.310 41.386 42.059 -0.604 0.000 0.901 97 L HN 0.027 nan 8.230 nan 0.000 0.433 98 R N 0.512 120.693 120.500 -0.533 0.000 2.075 98 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 98 R C 2.119 178.320 176.300 -0.164 0.000 1.126 98 R CA 1.304 57.102 56.100 -0.504 0.000 0.963 98 R CB -0.226 29.430 30.300 -1.074 0.000 0.858 98 R HN 0.118 nan 8.270 nan 0.000 0.435 99 E N 0.327 120.461 120.200 -0.111 0.000 2.204 99 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 99 E C 0.928 177.546 176.600 0.030 0.000 0.990 99 E CA 1.302 57.732 56.400 0.050 0.000 0.821 99 E CB 0.105 29.844 29.700 0.065 0.000 0.750 99 E HN 0.212 nan 8.360 nan 0.000 0.477 100 K N -1.557 118.855 120.400 0.021 0.000 2.444 100 K HA 0.138 4.458 4.320 -0.000 0.000 0.193 100 K C 0.845 177.429 176.600 -0.026 0.000 1.024 100 K CA 0.495 56.810 56.287 0.046 0.000 1.077 100 K CB 0.426 33.019 32.500 0.156 0.000 0.833 100 K HN 0.265 nan 8.250 nan 0.000 0.517 101 G N 0.492 109.278 108.800 -0.023 0.000 2.175 101 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 101 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 101 G C -0.189 174.629 174.900 -0.137 0.000 0.982 101 G CA -0.268 44.776 45.100 -0.093 0.000 0.641 101 G HN 0.197 nan 8.290 nan 0.000 0.527 102 Y N -0.209 119.997 120.300 -0.156 0.000 2.314 102 Y HA 0.489 5.039 4.550 0.000 0.000 0.334 102 Y C 1.024 176.815 175.900 -0.182 0.000 1.266 102 Y CA -0.469 57.537 58.100 -0.157 0.000 1.391 102 Y CB 1.117 39.453 38.460 -0.206 0.000 1.306 102 Y HN 0.030 nan 8.280 nan 0.000 0.558 103 V N 3.449 123.388 119.914 0.041 0.000 2.333 103 V HA 0.250 4.370 4.120 -0.000 0.000 0.274 103 V C -0.532 175.540 176.094 -0.036 0.000 1.028 103 V CA -0.793 61.464 62.300 -0.072 0.000 0.851 103 V CB 0.775 32.535 31.823 -0.105 0.000 1.000 103 V HN 0.471 nan 8.190 nan 0.000 0.456 104 V N 7.004 126.801 119.914 -0.195 0.000 2.370 104 V HA 0.569 4.689 4.120 -0.000 0.000 0.279 104 V C 0.334 176.460 176.094 0.052 0.000 1.029 104 V CA -0.638 61.562 62.300 -0.166 0.000 0.870 104 V CB 1.214 32.670 31.823 -0.612 0.000 0.984 104 V HN 0.782 nan 8.190 nan 0.000 0.451 105 R N 2.002 122.624 120.500 0.203 0.000 2.960 105 R HA 0.572 4.912 4.340 -0.000 0.000 0.249 105 R C -0.021 176.506 176.300 0.379 0.000 1.192 105 R CA -0.773 55.489 56.100 0.270 0.000 1.035 105 R CB 1.742 32.190 30.300 0.246 0.000 1.234 105 R HN 0.627 nan 8.270 nan 0.000 0.493 106 S N -0.771 115.126 115.700 0.328 0.000 2.572 106 S HA 0.206 4.676 4.470 -0.000 0.000 0.279 106 S C 0.833 175.607 174.600 0.290 0.000 1.341 106 S CA 0.090 58.467 58.200 0.295 0.000 1.043 106 S CB 0.523 63.847 63.200 0.206 0.000 0.887 106 S HN 0.700 nan 8.310 nan 0.000 0.516 107 G N 3.461 112.392 108.800 0.219 0.000 3.596 107 G HA2 0.214 4.174 3.960 -0.000 0.000 0.274 107 G HA3 0.214 4.174 3.960 -0.000 0.000 0.274 107 G C 0.947 175.987 174.900 0.232 0.000 1.007 107 G CA -0.258 45.001 45.100 0.265 0.000 0.825 107 G HN 0.719 nan 8.290 nan 0.000 0.508 108 I N 0.493 121.143 120.570 0.134 0.000 2.226 108 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 108 I C 2.600 178.738 176.117 0.036 0.000 1.100 108 I CA 1.058 62.400 61.300 0.070 0.000 1.374 108 I CB -0.053 37.969 38.000 0.037 0.000 1.057 108 I HN 0.100 nan 8.210 nan 0.000 0.413 109 K N 0.388 120.766 120.400 -0.037 0.000 2.160 109 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 109 K C 1.426 177.827 176.600 -0.331 0.000 1.047 109 K CA 1.682 57.816 56.287 -0.254 0.000 0.930 109 K CB -0.262 31.934 32.500 -0.506 0.000 0.720 109 K HN 0.385 nan 8.250 nan 0.000 0.450 110 Y N -0.355 119.969 120.300 0.040 0.000 2.457 110 Y HA 0.235 4.785 4.550 -0.000 0.000 0.263 110 Y C 1.060 176.985 175.900 0.042 0.000 1.164 110 Y CA -0.031 58.085 58.100 0.026 0.000 1.274 110 Y CB 0.588 39.047 38.460 -0.001 0.000 1.097 110 Y HN 0.133 nan 8.280 nan 0.000 0.523 111 G N 0.595 109.495 108.800 0.166 0.000 2.289 111 G HA2 0.041 4.001 3.960 -0.000 0.000 0.280 111 G HA3 0.041 4.001 3.960 -0.000 0.000 0.280 111 G C -0.089 174.884 174.900 0.121 0.000 1.089 111 G CA 0.112 45.305 45.100 0.155 0.000 0.939 111 G HN 0.755 nan 8.290 nan 0.000 0.499 112 A N -1.242 121.632 122.820 0.090 0.000 2.588 112 A HA 0.797 5.117 4.320 -0.000 0.000 0.290 112 A C 0.608 178.158 177.584 -0.056 0.000 1.136 112 A CA 0.398 52.452 52.037 0.028 0.000 0.681 112 A CB 0.512 19.537 19.000 0.043 0.000 1.282 112 A HN 0.001 nan 8.150 nan 0.000 0.421 113 D N -0.494 119.788 120.400 -0.197 0.000 2.120 113 D HA 0.159 4.799 4.640 -0.000 0.000 0.202 113 D C -0.148 175.778 176.300 -0.623 0.000 0.972 113 D CA 1.835 55.515 54.000 -0.534 0.000 0.837 113 D CB 0.025 40.307 40.800 -0.865 0.000 0.989 113 D HN 0.426 nan 8.370 nan 0.000 0.469 114 F N -0.655 119.330 119.950 0.058 0.000 2.593 114 F HA 0.594 5.121 4.527 0.000 0.000 0.320 114 F C -0.230 175.574 175.800 0.006 0.000 1.060 114 F CA -1.407 56.625 58.000 0.053 0.000 0.940 114 F CB 1.955 40.969 39.000 0.023 0.000 1.268 114 F HN -0.314 nan 8.300 nan 0.000 0.475 115 A N 1.840 124.806 122.820 0.243 0.000 2.431 115 A HA 0.673 4.993 4.320 -0.000 0.000 0.318 115 A C -1.201 176.397 177.584 0.023 0.000 1.330 115 A CA -0.566 51.481 52.037 0.017 0.000 0.804 115 A CB 0.122 19.177 19.000 0.093 0.000 1.135 115 A HN 0.497 nan 8.150 nan 0.000 0.483 116 V N 2.619 122.473 119.914 -0.100 0.000 2.498 116 V HA 0.278 4.398 4.120 -0.000 0.000 0.279 116 V C -0.773 175.242 176.094 -0.132 0.000 1.048 116 V CA -0.078 62.186 62.300 -0.059 0.000 0.967 116 V CB 0.322 32.043 31.823 -0.169 0.000 0.988 116 V HN 0.675 nan 8.190 nan 0.000 0.473 117 Y N 1.919 122.238 120.300 0.031 0.000 2.328 117 Y HA 0.442 4.992 4.550 -0.000 0.000 0.336 117 Y C 0.648 176.600 175.900 0.087 0.000 0.960 117 Y CA -0.506 57.606 58.100 0.021 0.000 1.134 117 Y CB 1.896 40.294 38.460 -0.104 0.000 1.166 117 Y HN 0.622 nan 8.280 nan 0.000 0.464 118 T N 4.106 118.797 114.554 0.227 0.000 2.897 118 T HA 0.398 4.748 4.350 -0.000 0.000 0.294 118 T C 0.577 175.272 174.700 -0.008 0.000 1.004 118 T CA -0.221 61.919 62.100 0.067 0.000 1.106 118 T CB 0.230 69.161 68.868 0.105 0.000 0.949 118 T HN 0.679 nan 8.240 nan 0.000 0.520 119 I N 3.912 124.416 120.570 -0.110 0.000 3.877 119 I HA 0.319 4.489 4.170 -0.000 0.000 0.332 119 I C 1.200 177.261 176.117 -0.092 0.000 1.525 119 I CA -0.509 60.745 61.300 -0.076 0.000 1.146 119 I CB -0.112 37.843 38.000 -0.075 0.000 1.137 119 I HN 0.696 nan 8.210 nan 0.000 0.424 120 G N 0.860 109.595 108.800 -0.107 0.000 3.119 120 G HA2 0.577 4.537 3.960 -0.000 0.000 0.206 120 G HA3 0.577 4.537 3.960 -0.000 0.000 0.206 120 G C -2.242 172.630 174.900 -0.047 0.000 1.313 120 G CA -0.678 44.364 45.100 -0.096 0.000 1.010 120 G HN 0.011 nan 8.290 nan 0.000 0.578 128 Y N 1.247 121.286 120.300 -0.435 0.000 2.308 128 Y HA 0.468 5.018 4.550 -0.000 0.000 0.329 128 Y C 0.316 176.046 175.900 -0.282 0.000 1.111 128 Y CA -0.638 57.283 58.100 -0.298 0.000 1.179 128 Y CB 0.998 39.307 38.460 -0.251 0.000 1.201 128 Y HN 0.204 nan 8.280 nan 0.000 0.483 129 L N 4.356 125.521 121.223 -0.097 0.000 2.275 129 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 129 L C -0.498 176.359 176.870 -0.021 0.000 1.046 129 L CA -0.619 54.173 54.840 -0.081 0.000 0.805 129 L CB 1.160 43.167 42.059 -0.087 0.000 1.193 129 L HN 0.364 nan 8.230 nan 0.000 0.426 130 V N 5.088 125.016 119.914 0.023 0.000 2.680 130 V HA 0.545 4.665 4.120 -0.000 0.000 0.309 130 V C -0.144 175.971 176.094 0.035 0.000 1.052 130 V CA -0.610 61.720 62.300 0.050 0.000 0.908 130 V CB 2.345 34.247 31.823 0.132 0.000 1.001 130 V HN 0.478 nan 8.190 nan 0.000 0.431 131 I N 3.211 123.792 120.570 0.019 0.000 2.410 131 I HA 0.610 4.780 4.170 -0.000 0.000 0.286 131 I C 0.408 176.533 176.117 0.013 0.000 1.009 131 I CA -0.530 60.761 61.300 -0.014 0.000 1.111 131 I CB 1.769 39.775 38.000 0.009 0.000 1.262 131 I HN 0.746 nan 8.210 nan 0.000 0.443 132 A N 7.039 129.860 122.820 0.002 0.000 2.388 132 A HA 0.707 5.027 4.320 -0.000 0.000 0.257 132 A C -0.858 176.732 177.584 0.009 0.000 1.095 132 A CA 0.016 52.076 52.037 0.039 0.000 0.791 132 A CB 0.588 19.642 19.000 0.090 0.000 1.029 132 A HN 0.561 nan 8.150 nan 0.000 0.489 133 L N 1.167 122.390 121.223 0.000 0.000 2.424 133 L HA 0.499 4.839 4.340 -0.000 0.000 0.258 133 L C -0.711 176.158 176.870 -0.002 0.000 0.995 133 L CA -0.331 54.510 54.840 0.003 0.000 0.821 133 L CB 2.299 44.362 42.059 0.006 0.000 1.383 133 L HN 0.847 nan 8.230 nan 0.000 0.410 134 D N -0.012 120.395 120.400 0.011 0.000 2.193 134 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 134 D C 0.885 177.191 176.300 0.009 0.000 1.034 134 D CA -0.107 53.902 54.000 0.014 0.000 0.902 134 D CB 1.360 42.177 40.800 0.027 0.000 1.182 134 D HN 0.646 nan 8.370 nan 0.000 0.436 135 E N 1.870 122.074 120.200 0.006 0.000 2.273 135 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 135 E C 0.493 177.100 176.600 0.012 0.000 1.002 135 E CA 1.144 57.547 56.400 0.005 0.000 0.828 135 E CB -0.397 29.306 29.700 0.005 0.000 0.747 135 E HN 0.502 nan 8.360 nan 0.000 0.491 136 N N 0.390 119.100 118.700 0.017 0.000 2.280 136 N HA 0.063 4.803 4.740 -0.000 0.000 0.192 136 N C -0.319 175.202 175.510 0.019 0.000 1.109 136 N CA -0.339 52.721 53.050 0.018 0.000 0.855 136 N CB 0.532 39.032 38.487 0.020 0.000 0.974 136 N HN -0.024 nan 8.380 nan 0.000 0.482 137 S N 1.082 116.795 115.700 0.020 0.000 2.576 137 S HA 0.076 4.546 4.470 -0.000 0.000 0.272 137 S C 0.095 174.710 174.600 0.025 0.000 1.352 137 S CA 0.182 58.396 58.200 0.023 0.000 1.021 137 S CB 0.742 63.956 63.200 0.024 0.000 0.887 137 S HN 0.198 nan 8.310 nan 0.000 0.542 138 Q N 0.964 120.780 119.800 0.027 0.000 2.350 138 Q HA 0.523 4.863 4.340 -0.000 0.000 0.255 138 Q C -1.206 174.812 176.000 0.031 0.000 0.951 138 Q CA -0.021 55.798 55.803 0.027 0.000 0.751 138 Q CB 1.804 30.555 28.738 0.022 0.000 1.296 138 Q HN 0.601 nan 8.270 nan 0.000 0.453 139 I N 1.019 121.613 120.570 0.040 0.000 2.441 139 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 139 I C -0.329 175.811 176.117 0.037 0.000 0.994 139 I CA -0.428 60.899 61.300 0.046 0.000 1.144 139 I CB 1.764 39.806 38.000 0.070 0.000 1.314 139 I HN 0.543 nan 8.210 nan 0.000 0.445 140 S N 3.448 119.166 115.700 0.031 0.000 2.617 140 S HA 0.178 4.648 4.470 -0.000 0.000 0.269 140 S C 1.191 175.799 174.600 0.012 0.000 1.292 140 S CA -0.258 57.954 58.200 0.020 0.000 1.010 140 S CB 1.446 64.656 63.200 0.018 0.000 0.944 140 S HN 0.754 nan 8.310 nan 0.000 0.536 141 S N 2.943 118.643 115.700 0.001 0.000 2.399 141 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 141 S C 1.552 176.139 174.600 -0.022 0.000 1.022 141 S CA 0.870 59.057 58.200 -0.022 0.000 0.983 141 S CB -0.366 62.824 63.200 -0.017 0.000 0.803 141 S HN 0.770 nan 8.310 nan 0.000 0.480 142 N N 0.697 119.398 118.700 0.002 0.000 2.336 142 N HA 0.078 4.818 4.740 -0.000 0.000 0.189 142 N C 1.159 176.686 175.510 0.028 0.000 1.113 142 N CA 0.187 53.246 53.050 0.015 0.000 0.858 142 N CB 0.249 38.749 38.487 0.022 0.000 0.970 142 N HN 0.549 nan 8.380 nan 0.000 0.471 143 E N 0.019 120.236 120.200 0.029 0.000 2.140 143 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 143 E C 1.636 178.276 176.600 0.066 0.000 0.973 143 E CA 0.239 56.670 56.400 0.052 0.000 0.829 143 E CB 0.567 30.296 29.700 0.049 0.000 0.781 143 E HN 0.290 nan 8.360 nan 0.000 0.466 144 I N 1.591 122.178 120.570 0.029 0.000 2.104 144 I HA -0.276 3.894 4.170 -0.000 0.000 0.218 144 I C 2.452 178.547 176.117 -0.038 0.000 1.048 144 I CA 0.860 62.159 61.300 -0.002 0.000 1.344 144 I CB -0.588 37.297 38.000 -0.192 0.000 1.116 144 I HN 0.128 nan 8.210 nan 0.000 0.392 145 L N 0.917 122.060 121.223 -0.132 0.000 2.263 145 L HA -0.042 4.298 4.340 -0.000 0.000 0.216 145 L C 2.059 178.906 176.870 -0.038 0.000 1.111 145 L CA 1.866 56.661 54.840 -0.075 0.000 0.773 145 L CB -2.156 39.911 42.059 0.013 0.000 0.906 145 L HN 0.312 nan 8.230 nan 0.000 0.439 146 G N -0.442 108.373 108.800 0.024 0.000 2.877 146 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.211 146 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.211 146 G C 0.051 175.082 174.900 0.219 0.000 1.367 146 G CA 1.102 46.269 45.100 0.111 0.000 0.807 146 G HN 0.303 nan 8.290 nan 0.000 0.666 147 F N -1.369 118.575 119.950 -0.010 0.000 2.576 147 F HA 0.617 5.144 4.527 0.000 0.000 0.313 147 F C 0.704 176.524 175.800 0.034 0.000 1.078 147 F CA 0.182 58.181 58.000 -0.002 0.000 0.921 147 F CB 2.412 41.407 39.000 -0.008 0.000 1.232 147 F HN 0.510 nan 8.300 nan 0.000 0.459 148 G N 2.119 110.846 108.800 -0.122 0.000 4.099 148 G HA2 0.079 4.039 3.960 -0.000 0.000 0.114 148 G HA3 0.079 4.039 3.960 -0.000 0.000 0.114 148 G C 0.338 175.136 174.900 -0.170 0.000 1.603 148 G CA -0.279 44.808 45.100 -0.022 0.000 1.010 148 G HN 0.407 nan 8.290 nan 0.000 0.324 149 R N -0.391 119.969 120.500 -0.234 0.000 2.371 149 R HA 0.252 4.592 4.340 -0.000 0.000 0.261 149 R C 0.029 176.178 176.300 -0.252 0.000 0.768 149 R CA 0.275 56.226 56.100 -0.249 0.000 0.992 149 R CB 0.501 30.740 30.300 -0.101 0.000 1.687 149 R HN 0.294 nan 8.270 nan 0.000 0.463 150 V N 3.149 122.934 119.914 -0.215 0.000 2.655 150 V HA 0.107 4.227 4.120 -0.000 0.000 0.300 150 V C 0.853 176.713 176.094 -0.389 0.000 1.044 150 V CA 0.693 62.889 62.300 -0.174 0.000 1.095 150 V CB 1.156 32.949 31.823 -0.051 0.000 0.952 150 V HN 0.674 nan 8.190 nan 0.000 0.485 157 E N 0.512 120.747 120.200 0.058 0.000 2.250 157 E HA 0.550 4.900 4.350 -0.000 0.000 0.265 157 E C -1.142 175.501 176.600 0.072 0.000 1.033 157 E CA -1.062 55.399 56.400 0.101 0.000 0.888 157 E CB 1.403 31.161 29.700 0.097 0.000 1.151 157 E HN 0.355 nan 8.360 nan 0.000 0.412 158 L N 2.642 123.910 121.223 0.075 0.000 2.528 158 L HA 0.454 4.794 4.340 -0.000 0.000 0.267 158 L C -1.627 175.074 176.870 -0.281 0.000 0.961 158 L CA -0.328 54.507 54.840 -0.009 0.000 0.866 158 L CB 1.085 43.260 42.059 0.193 0.000 1.248 158 L HN 0.655 nan 8.230 nan 0.000 0.404 159 I N 5.130 125.581 120.570 -0.199 0.000 2.365 159 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 159 I C -0.119 175.882 176.117 -0.193 0.000 1.004 159 I CA -0.681 60.473 61.300 -0.244 0.000 1.311 159 I CB 1.753 39.664 38.000 -0.149 0.000 1.401 159 I HN 0.339 nan 8.210 nan 0.000 0.491 160 L N 5.637 126.704 121.223 -0.260 0.000 2.265 160 L HA 0.362 4.702 4.340 -0.000 0.000 0.288 160 L C 0.606 177.456 176.870 -0.034 0.000 1.058 160 L CA 0.111 54.869 54.840 -0.136 0.000 0.809 160 L CB 1.156 43.115 42.059 -0.166 0.000 1.179 160 L HN 0.679 nan 8.230 nan 0.000 0.429 161 G N 6.179 114.971 108.800 -0.012 0.000 2.741 161 G HA2 0.420 4.380 3.960 -0.000 0.000 0.336 161 G HA3 0.420 4.380 3.960 -0.000 0.000 0.336 161 G C -0.011 174.774 174.900 -0.191 0.000 1.022 161 G CA -0.384 44.632 45.100 -0.140 0.000 1.193 161 G HN 0.558 nan 8.290 nan 0.000 0.455 162 I N 2.689 123.112 120.570 -0.245 0.000 2.322 162 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 162 I C -0.072 175.944 176.117 -0.169 0.000 1.060 162 I CA -0.388 60.821 61.300 -0.152 0.000 1.309 162 I CB 1.328 39.266 38.000 -0.104 0.000 1.415 162 I HN -0.002 nan 8.210 nan 0.000 0.492 163 V N 6.436 126.290 119.914 -0.100 0.000 2.472 163 V HA 0.197 4.317 4.120 -0.000 0.000 0.290 163 V C 0.252 176.330 176.094 -0.028 0.000 1.037 163 V CA -0.757 61.502 62.300 -0.069 0.000 0.908 163 V CB 1.674 33.482 31.823 -0.025 0.000 0.985 163 V HN 0.747 nan 8.190 nan 0.000 0.454 164 N N 4.155 122.843 118.700 -0.020 0.000 2.457 164 N HA 0.200 4.940 4.740 -0.000 0.000 0.250 164 N C 0.551 176.076 175.510 0.025 0.000 0.982 164 N CA -0.864 52.187 53.050 0.001 0.000 0.941 164 N CB 0.903 39.387 38.487 -0.004 0.000 1.120 164 N HN 0.527 nan 8.380 nan 0.000 0.505 165 L N 2.999 124.245 121.223 0.037 0.000 2.456 165 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 165 L C 1.891 178.796 176.870 0.058 0.000 1.148 165 L CA 1.096 55.973 54.840 0.061 0.000 0.825 165 L CB -1.498 40.601 42.059 0.067 0.000 0.937 165 L HN 0.651 nan 8.230 nan 0.000 0.450 166 T N 0.843 115.422 114.554 0.041 0.000 2.739 166 T HA -0.078 4.272 4.350 -0.000 0.000 0.249 166 T C 1.515 176.237 174.700 0.036 0.000 1.050 166 T CA 1.460 63.582 62.100 0.037 0.000 1.165 166 T CB -0.178 68.706 68.868 0.027 0.000 0.872 166 T HN 0.432 nan 8.240 nan 0.000 0.411 167 N N 0.954 119.671 118.700 0.028 0.000 2.463 167 N HA 0.192 4.932 4.740 -0.000 0.000 0.181 167 N C 1.351 176.881 175.510 0.032 0.000 1.078 167 N CA 0.966 54.032 53.050 0.026 0.000 0.902 167 N CB -0.517 37.980 38.487 0.017 0.000 0.970 167 N HN 0.549 nan 8.380 nan 0.000 0.451 168 G N -0.458 108.365 108.800 0.038 0.000 2.162 168 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.260 168 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.260 168 G C -0.115 174.799 174.900 0.024 0.000 0.976 168 G CA 0.457 45.586 45.100 0.048 0.000 0.655 168 G HN 0.503 nan 8.290 nan 0.000 0.533 169 K N -0.274 120.129 120.400 0.005 0.000 2.219 169 K HA 0.627 4.947 4.320 -0.000 0.000 0.258 169 K C 0.409 176.974 176.600 -0.059 0.000 1.008 169 K CA -0.022 56.255 56.287 -0.017 0.000 0.928 169 K CB 0.724 33.215 32.500 -0.014 0.000 0.983 169 K HN 0.296 nan 8.250 nan 0.000 0.484 170 I N 2.053 122.563 120.570 -0.101 0.000 2.498 170 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 170 I C -0.447 175.493 176.117 -0.295 0.000 1.032 170 I CA -0.810 60.344 61.300 -0.242 0.000 1.073 170 I CB 2.055 39.845 38.000 -0.350 0.000 1.251 170 I HN 0.370 nan 8.210 nan 0.000 0.426 171 R N 5.085 125.385 120.500 -0.334 0.000 2.343 171 R HA 0.498 4.838 4.340 -0.000 0.000 0.320 171 R C -1.608 174.487 176.300 -0.341 0.000 0.956 171 R CA -0.709 55.250 56.100 -0.234 0.000 0.836 171 R CB 1.623 31.851 30.300 -0.120 0.000 1.151 171 R HN 0.453 nan 8.270 nan 0.000 0.450 172 Y N 4.224 124.478 120.300 -0.076 0.000 2.328 172 Y HA 0.398 4.948 4.550 0.000 0.000 0.337 172 Y C 0.684 176.517 175.900 -0.112 0.000 1.008 172 Y CA -0.638 57.396 58.100 -0.110 0.000 1.129 172 Y CB 1.082 39.457 38.460 -0.143 0.000 1.185 172 Y HN 0.503 nan 8.280 nan 0.000 0.476 176 K N 0.938 121.543 120.400 0.342 0.000 2.267 176 K HA 0.397 4.717 4.320 -0.000 0.000 0.246 176 K C -1.810 174.916 176.600 0.211 0.000 0.954 176 K CA -0.710 55.728 56.287 0.250 0.000 0.824 176 K CB 2.620 35.215 32.500 0.158 0.000 1.167 176 K HN 0.787 nan 8.250 nan 0.000 0.431 177 W N 4.670 125.985 121.300 0.025 0.000 2.485 177 W HA 0.220 4.880 4.660 -0.000 0.000 0.315 177 W C -0.939 175.575 176.519 -0.007 0.000 1.304 177 W CA -0.260 57.073 57.345 -0.019 0.000 1.345 177 W CB 0.098 29.540 29.460 -0.029 0.000 1.368 177 W HN 0.407 nan 8.180 nan 0.000 0.497 178 L N 6.672 127.674 121.223 -0.370 0.000 2.421 178 L HA 0.458 4.798 4.340 -0.000 0.000 0.263 178 L C 0.478 176.953 176.870 -0.658 0.000 1.122 178 L CA -0.679 53.937 54.840 -0.373 0.000 0.804 178 L CB 1.024 42.944 42.059 -0.231 0.000 1.150 178 L HN 0.354 nan 8.230 nan 0.000 0.457 179 K N 0.000 120.152 120.400 -0.413 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.056 56.287 -0.386 0.000 0.838 179 K CB 0.000 32.343 32.500 -0.261 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543