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 1q9c_1_G DATA FIRST_RESID 6 DATA SEQUENCE LPYEFFSEEN APKWRGLLVP ALKKVQGQVH PTLESNDDAL QYVEELILQL DATA SEQUENCE LNXLCQAQPR SASDVEERVQ KSFPHPIDKW AIADAQSAIE KRKRRNPLSL DATA SEQUENCE PVEKIHPLLK EVLGYKIDHQ VSVYIVAVLE YISADILKLA GNYVRNIRHY DATA SEQUENCE EITKQDIKVA XCADKVLXDX FHQD 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.897 176.870 0.045 0.000 1.165 6 L CA 0.000 54.860 54.840 0.033 0.000 0.813 6 L CB 0.000 42.076 42.059 0.028 0.000 0.961 7 P HA -0.014 nan 4.420 nan 0.000 0.239 7 P C -0.672 176.659 177.300 0.052 0.000 1.184 7 P CA 0.193 63.314 63.100 0.036 0.000 0.760 7 P CB -0.238 31.476 31.700 0.023 0.000 0.884 8 Y N 0.359 120.581 120.300 -0.130 0.000 2.734 8 Y HA -0.262 4.288 4.550 -0.000 0.000 0.086 8 Y C 0.262 175.965 175.900 -0.329 0.000 1.850 8 Y CA -0.381 57.581 58.100 -0.230 0.000 1.222 8 Y CB -1.359 36.918 38.460 -0.306 0.000 1.866 8 Y HN 0.144 nan 8.280 nan 0.000 0.293 9 E N 3.785 123.657 120.200 -0.547 0.000 2.360 9 E HA 0.185 4.535 4.350 -0.000 0.000 0.269 9 E C 0.218 176.432 176.600 -0.643 0.000 1.022 9 E CA -0.076 56.078 56.400 -0.410 0.000 0.887 9 E CB 0.348 29.916 29.700 -0.220 0.000 0.990 9 E HN 0.537 nan 8.360 nan 0.000 0.426 10 F N 2.741 122.367 119.950 -0.540 0.000 2.317 10 F HA 0.128 4.655 4.527 -0.000 0.000 0.293 10 F C 0.569 176.026 175.800 -0.572 0.000 1.085 10 F CA 0.301 57.803 58.000 -0.831 0.000 1.390 10 F CB 0.311 38.467 39.000 -1.407 0.000 1.077 10 F HN 0.395 nan 8.300 nan 0.000 0.517 11 F N 0.912 120.959 119.950 0.161 0.000 2.366 11 F HA 0.312 4.839 4.527 -0.000 0.000 0.328 11 F C 0.254 176.097 175.800 0.070 0.000 1.180 11 F CA -0.844 57.240 58.000 0.139 0.000 1.232 11 F CB 0.117 39.187 39.000 0.118 0.000 1.513 11 F HN -0.256 nan 8.300 nan 0.000 0.540 12 S N -1.278 114.523 115.700 0.169 0.000 2.536 12 S HA 0.334 4.804 4.470 -0.000 0.000 0.298 12 S C 0.817 175.472 174.600 0.091 0.000 1.083 12 S CA -0.888 57.365 58.200 0.088 0.000 0.995 12 S CB 1.854 65.053 63.200 -0.002 0.000 1.058 12 S HN 0.527 nan 8.310 nan 0.000 0.488 13 E N 0.975 121.216 120.200 0.069 0.000 2.233 13 E HA -0.320 4.030 4.350 -0.000 0.000 0.210 13 E C 1.593 178.225 176.600 0.053 0.000 1.046 13 E CA 2.074 58.509 56.400 0.059 0.000 0.844 13 E CB -0.067 29.655 29.700 0.038 0.000 0.741 13 E HN 0.888 nan 8.360 nan 0.000 0.465 14 E N 0.066 120.288 120.200 0.037 0.000 2.057 14 E HA -0.094 4.255 4.350 -0.000 0.000 0.190 14 E C 1.793 178.418 176.600 0.042 0.000 0.969 14 E CA 0.604 57.020 56.400 0.027 0.000 0.812 14 E CB 0.227 29.930 29.700 0.005 0.000 0.777 14 E HN 0.164 nan 8.360 nan 0.000 0.455 15 N N 0.719 119.448 118.700 0.048 0.000 2.336 15 N HA -0.016 4.724 4.740 -0.000 0.000 0.177 15 N C 1.827 177.486 175.510 0.249 0.000 1.018 15 N CA 0.915 54.031 53.050 0.111 0.000 0.878 15 N CB -0.245 38.257 38.487 0.024 0.000 0.997 15 N HN 0.172 nan 8.380 nan 0.000 0.433 16 A N 2.588 125.570 122.820 0.271 0.000 1.894 16 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 16 A C -0.529 177.274 177.584 0.365 0.000 1.237 16 A CA 1.908 54.208 52.037 0.438 0.000 0.660 16 A CB -1.863 17.350 19.000 0.355 0.000 0.835 16 A HN 0.213 nan 8.150 nan 0.000 0.461 17 P HA -0.064 nan 4.420 nan 0.000 0.240 17 P C 0.513 177.852 177.300 0.065 0.000 1.186 17 P CA 1.167 64.341 63.100 0.123 0.000 0.755 17 P CB -0.070 31.674 31.700 0.072 0.000 0.870 18 K N -3.682 116.739 120.400 0.036 0.000 2.373 18 K HA 0.127 4.447 4.320 -0.000 0.000 0.200 18 K C 0.716 177.072 176.600 -0.406 0.000 1.054 18 K CA 0.286 56.438 56.287 -0.225 0.000 1.065 18 K CB 0.273 32.554 32.500 -0.366 0.000 0.886 18 K HN 0.228 nan 8.250 nan 0.000 0.546 19 W N 0.587 122.010 121.300 0.206 0.000 3.520 19 W HA 0.222 4.882 4.660 -0.000 0.000 0.223 19 W C 0.302 177.020 176.519 0.332 0.000 1.110 19 W CA -0.718 56.779 57.345 0.253 0.000 1.552 19 W CB 0.473 30.060 29.460 0.213 0.000 0.775 19 W HN -0.309 nan 8.180 nan 0.000 0.794 20 R N 1.745 122.620 120.500 0.626 0.000 2.485 20 R HA 0.099 4.439 4.340 -0.000 0.000 0.304 20 R C 1.110 177.539 176.300 0.214 0.000 0.934 20 R CA 1.154 57.474 56.100 0.367 0.000 1.102 20 R CB -0.717 29.702 30.300 0.198 0.000 0.906 20 R HN 0.476 nan 8.270 nan 0.000 0.407 21 G N 2.419 111.323 108.800 0.173 0.000 2.168 21 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 21 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 21 G C 0.769 175.743 174.900 0.124 0.000 0.977 21 G CA 0.474 45.644 45.100 0.118 0.000 0.659 21 G HN 0.552 nan 8.290 nan 0.000 0.533 22 L N -0.070 121.257 121.223 0.173 0.000 2.093 22 L HA 0.292 4.632 4.340 -0.000 0.000 0.208 22 L C 2.445 179.396 176.870 0.135 0.000 1.085 22 L CA 2.290 57.216 54.840 0.145 0.000 0.755 22 L CB -0.250 41.916 42.059 0.178 0.000 0.904 22 L HN 0.383 nan 8.230 nan 0.000 0.435 23 L N -2.204 119.112 121.223 0.155 0.000 2.529 23 L HA 0.040 4.380 4.340 -0.000 0.000 0.223 23 L C 2.199 179.120 176.870 0.085 0.000 1.113 23 L CA -0.152 54.759 54.840 0.119 0.000 0.861 23 L CB -0.207 41.926 42.059 0.123 0.000 1.012 23 L HN 0.022 nan 8.230 nan 0.000 0.461 24 V N 1.046 121.011 119.914 0.085 0.000 2.252 24 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 24 V C -0.032 176.094 176.094 0.053 0.000 1.056 24 V CA 2.231 64.569 62.300 0.063 0.000 1.022 24 V CB -1.564 30.295 31.823 0.061 0.000 0.641 24 V HN 0.335 nan 8.190 nan 0.000 0.445 25 P HA -0.206 nan 4.420 nan 0.000 0.213 25 P C 1.777 179.102 177.300 0.042 0.000 1.170 25 P CA 2.325 65.451 63.100 0.044 0.000 0.902 25 P CB -0.244 31.483 31.700 0.044 0.000 0.789 26 A N -0.735 122.114 122.820 0.048 0.000 1.908 26 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 26 A C 2.281 179.887 177.584 0.038 0.000 1.181 26 A CA 1.616 53.679 52.037 0.044 0.000 0.627 26 A CB -1.757 17.275 19.000 0.053 0.000 0.818 26 A HN 0.092 nan 8.150 nan 0.000 0.445 27 L N -0.676 120.571 121.223 0.039 0.000 2.043 27 L HA -0.272 4.067 4.340 -0.000 0.000 0.212 27 L C 2.629 179.516 176.870 0.028 0.000 1.075 27 L CA 2.001 56.858 54.840 0.030 0.000 0.752 27 L CB -0.527 41.550 42.059 0.030 0.000 0.891 27 L HN 0.405 nan 8.230 nan 0.000 0.432 28 K N -0.233 120.186 120.400 0.032 0.000 2.063 28 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 28 K C 2.170 178.787 176.600 0.028 0.000 1.048 28 K CA 1.156 57.462 56.287 0.032 0.000 0.928 28 K CB -0.086 32.434 32.500 0.032 0.000 0.713 28 K HN 0.194 nan 8.250 nan 0.000 0.442 29 K N 0.689 121.105 120.400 0.027 0.000 2.057 29 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 29 K C 2.217 178.827 176.600 0.016 0.000 1.049 29 K CA 1.018 57.319 56.287 0.023 0.000 0.931 29 K CB -0.546 31.968 32.500 0.024 0.000 0.714 29 K HN 0.009 nan 8.250 nan 0.000 0.440 30 V N 1.683 121.606 119.914 0.015 0.000 2.261 30 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 30 V C 2.655 178.748 176.094 -0.002 0.000 1.047 30 V CA 1.774 64.075 62.300 0.002 0.000 1.015 30 V CB -0.530 31.292 31.823 -0.000 0.000 0.642 30 V HN 0.422 nan 8.190 nan 0.000 0.446 31 Q N -0.011 119.798 119.800 0.015 0.000 2.297 31 Q HA -0.172 4.168 4.340 -0.000 0.000 0.208 31 Q C 2.111 178.137 176.000 0.044 0.000 0.981 31 Q CA 1.675 57.499 55.803 0.035 0.000 0.876 31 Q CB -0.285 28.483 28.738 0.050 0.000 0.921 31 Q HN 0.706 nan 8.270 nan 0.000 0.446 32 G N 0.028 108.845 108.800 0.030 0.000 2.430 32 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 32 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 32 G C 1.159 176.065 174.900 0.010 0.000 1.146 32 G CA 0.303 45.421 45.100 0.031 0.000 0.793 32 G HN 0.380 nan 8.290 nan 0.000 0.537 33 Q N -0.168 119.626 119.800 -0.009 0.000 2.083 33 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 33 Q C 2.678 178.634 176.000 -0.073 0.000 0.969 33 Q CA 0.971 56.756 55.803 -0.030 0.000 0.838 33 Q CB -0.155 28.567 28.738 -0.027 0.000 0.900 33 Q HN 0.342 nan 8.270 nan 0.000 0.436 34 V N -0.025 119.824 119.914 -0.108 0.000 2.407 34 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 34 V C 0.434 176.266 176.094 -0.437 0.000 1.041 34 V CA 1.186 63.330 62.300 -0.260 0.000 1.040 34 V CB 0.026 31.702 31.823 -0.245 0.000 0.671 34 V HN 0.373 nan 8.190 nan 0.000 0.455 35 H N -1.429 117.633 119.070 -0.012 0.000 2.651 35 H HA 0.268 4.824 4.556 -0.000 0.000 0.252 35 H C -2.008 173.322 175.328 0.004 0.000 1.365 35 H CA -1.576 54.468 56.048 -0.007 0.000 1.539 35 H CB 1.432 31.188 29.762 -0.011 0.000 1.621 35 H HN 0.207 nan 8.280 nan 0.000 0.526 36 P HA -0.137 nan 4.420 nan 0.000 0.215 36 P C 1.582 178.929 177.300 0.078 0.000 1.157 36 P CA 1.538 64.679 63.100 0.068 0.000 0.868 36 P CB 0.397 32.124 31.700 0.045 0.000 0.788 37 T N 0.027 114.636 114.554 0.092 0.000 2.720 37 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 37 T C 0.932 175.692 174.700 0.099 0.000 1.037 37 T CA 0.700 62.856 62.100 0.094 0.000 1.144 37 T CB -0.851 68.080 68.868 0.106 0.000 0.864 37 T HN -0.003 nan 8.240 nan 0.000 0.444 38 L N 1.607 122.880 121.223 0.083 0.000 2.483 38 L HA 0.200 4.539 4.340 -0.000 0.000 0.275 38 L C 0.721 177.631 176.870 0.066 0.000 1.220 38 L CA -0.232 54.643 54.840 0.059 0.000 0.833 38 L CB 0.262 42.320 42.059 -0.001 0.000 1.102 38 L HN 0.270 nan 8.230 nan 0.000 0.490 39 E N 0.888 121.125 120.200 0.062 0.000 2.283 39 E HA 0.258 4.608 4.350 -0.000 0.000 0.271 39 E C -0.527 176.099 176.600 0.045 0.000 1.031 39 E CA -0.614 55.817 56.400 0.052 0.000 0.868 39 E CB 1.374 31.104 29.700 0.049 0.000 1.094 39 E HN 0.612 nan 8.360 nan 0.000 0.401 40 S N 1.938 117.662 115.700 0.039 0.000 2.625 40 S HA 0.227 4.697 4.470 -0.000 0.000 0.262 40 S C 0.015 174.636 174.600 0.035 0.000 1.223 40 S CA -0.571 57.651 58.200 0.038 0.000 0.993 40 S CB 0.298 63.518 63.200 0.034 0.000 1.051 40 S HN 0.631 nan 8.310 nan 0.000 0.562 41 N N 0.008 118.729 118.700 0.034 0.000 4.036 41 N HA 0.040 4.780 4.740 -0.000 0.000 0.178 41 N C -1.114 174.416 175.510 0.033 0.000 1.378 41 N CA -0.071 52.998 53.050 0.031 0.000 0.851 41 N CB 0.436 38.943 38.487 0.033 0.000 1.714 41 N HN 0.274 nan 8.380 nan 0.000 0.771 42 D N 0.644 121.060 120.400 0.028 0.000 2.220 42 D HA -0.200 4.440 4.640 -0.000 0.000 0.198 42 D C 1.275 177.593 176.300 0.030 0.000 1.001 42 D CA 1.153 55.170 54.000 0.029 0.000 0.875 42 D CB 0.344 41.157 40.800 0.022 0.000 0.921 42 D HN 0.609 nan 8.370 nan 0.000 0.454 43 D N -0.099 120.315 120.400 0.024 0.000 2.084 43 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 43 D C 1.944 178.270 176.300 0.043 0.000 0.985 43 D CA 1.432 55.444 54.000 0.020 0.000 0.826 43 D CB 0.075 40.878 40.800 0.005 0.000 0.978 43 D HN 0.146 nan 8.370 nan 0.000 0.456 44 A N 1.297 124.147 122.820 0.050 0.000 1.854 44 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 44 A C 2.320 179.973 177.584 0.115 0.000 1.192 44 A CA 0.684 52.773 52.037 0.087 0.000 0.611 44 A CB -0.770 18.268 19.000 0.065 0.000 0.832 44 A HN 0.301 nan 8.150 nan 0.000 0.442 45 L N -0.021 121.245 121.223 0.072 0.000 2.261 45 L HA -0.203 4.136 4.340 -0.000 0.000 0.216 45 L C 2.512 179.418 176.870 0.059 0.000 1.114 45 L CA 2.030 56.904 54.840 0.057 0.000 0.777 45 L CB -1.303 40.783 42.059 0.045 0.000 0.910 45 L HN 0.647 nan 8.230 nan 0.000 0.440 46 Q N -1.482 118.360 119.800 0.071 0.000 2.245 46 Q HA -0.212 4.128 4.340 -0.000 0.000 0.201 46 Q C 2.162 178.215 176.000 0.087 0.000 0.955 46 Q CA 0.907 56.746 55.803 0.061 0.000 0.870 46 Q CB 0.020 28.779 28.738 0.036 0.000 0.945 46 Q HN 0.466 nan 8.270 nan 0.000 0.461 47 Y N -0.059 120.230 120.300 -0.019 0.000 2.184 47 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 47 Y C 1.830 177.722 175.900 -0.012 0.000 1.129 47 Y CA 1.213 59.300 58.100 -0.022 0.000 1.144 47 Y CB -0.392 38.049 38.460 -0.031 0.000 0.995 47 Y HN -0.096 nan 8.280 nan 0.000 0.513 48 V N 1.129 120.952 119.914 -0.151 0.000 2.332 48 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 48 V C 2.408 178.401 176.094 -0.168 0.000 1.055 48 V CA 2.306 64.458 62.300 -0.246 0.000 1.038 48 V CB -0.822 30.940 31.823 -0.100 0.000 0.651 48 V HN 0.513 nan 8.190 nan 0.000 0.450 49 E N 0.122 120.287 120.200 -0.059 0.000 2.118 49 E HA -0.288 4.062 4.350 -0.000 0.000 0.195 49 E C 2.164 178.755 176.600 -0.016 0.000 0.992 49 E CA 1.764 58.166 56.400 0.002 0.000 0.804 49 E CB -0.070 29.679 29.700 0.082 0.000 0.741 49 E HN 0.736 nan 8.360 nan 0.000 0.458 50 E N 0.248 120.431 120.200 -0.028 0.000 2.047 50 E HA -0.171 4.178 4.350 -0.000 0.000 0.191 50 E C 2.304 178.844 176.600 -0.101 0.000 0.987 50 E CA 1.141 57.545 56.400 0.007 0.000 0.799 50 E CB -0.046 29.672 29.700 0.031 0.000 0.752 50 E HN 0.340 nan 8.360 nan 0.000 0.449 51 L N 0.783 121.891 121.223 -0.192 0.000 2.046 51 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 51 L C 2.389 179.289 176.870 0.049 0.000 1.077 51 L CA 0.571 55.389 54.840 -0.038 0.000 0.747 51 L CB -0.410 41.528 42.059 -0.201 0.000 0.896 51 L HN 0.212 nan 8.230 nan 0.000 0.432 52 I N -0.040 120.505 120.570 -0.042 0.000 2.315 52 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 52 I C 2.497 178.535 176.117 -0.132 0.000 1.117 52 I CA 1.501 62.786 61.300 -0.026 0.000 1.404 52 I CB -0.831 37.155 38.000 -0.024 0.000 1.071 52 I HN 0.273 nan 8.210 nan 0.000 0.419 53 L N -0.137 120.918 121.223 -0.280 0.000 2.093 53 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 53 L C 2.624 179.106 176.870 -0.646 0.000 1.085 53 L CA 1.090 55.528 54.840 -0.672 0.000 0.755 53 L CB -0.494 40.922 42.059 -1.071 0.000 0.904 53 L HN 0.295 nan 8.230 nan 0.000 0.435 54 Q N -0.357 119.222 119.800 -0.368 0.000 2.096 54 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 54 Q C 2.243 178.145 176.000 -0.164 0.000 0.982 54 Q CA 1.486 57.157 55.803 -0.220 0.000 0.850 54 Q CB -0.195 28.463 28.738 -0.133 0.000 0.901 54 Q HN 0.323 nan 8.270 nan 0.000 0.422 55 L N 0.600 121.736 121.223 -0.145 0.000 2.017 55 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 55 L C 2.112 178.974 176.870 -0.014 0.000 1.073 55 L CA 1.422 56.208 54.840 -0.090 0.000 0.745 55 L CB -0.687 41.370 42.059 -0.002 0.000 0.894 55 L HN 0.241 nan 8.230 nan 0.000 0.432 56 L N 0.040 121.240 121.223 -0.040 0.000 2.012 56 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 56 L C 1.437 178.353 176.870 0.076 0.000 1.073 56 L CA 1.367 56.218 54.840 0.018 0.000 0.748 56 L CB -0.971 41.073 42.059 -0.026 0.000 0.891 56 L HN 0.529 nan 8.230 nan 0.000 0.431 60 C N 0.389 119.725 119.300 0.059 0.000 2.485 60 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 60 C C 2.466 177.481 174.990 0.041 0.000 1.376 60 C CA 1.042 60.083 59.018 0.040 0.000 1.759 60 C CB -0.210 27.529 27.740 -0.002 0.000 1.970 60 C HN 0.527 nan 8.230 nan 0.000 0.509 61 Q N 1.314 121.138 119.800 0.041 0.000 2.248 61 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 61 Q C 1.619 177.647 176.000 0.046 0.000 0.984 61 Q CA 1.733 57.559 55.803 0.038 0.000 0.875 61 Q CB -0.121 28.636 28.738 0.033 0.000 0.910 61 Q HN 0.666 nan 8.270 nan 0.000 0.433 62 A N 0.542 123.394 122.820 0.052 0.000 2.579 62 A HA 0.062 4.381 4.320 -0.000 0.000 0.273 62 A C -0.266 177.359 177.584 0.067 0.000 1.363 62 A CA -0.319 51.749 52.037 0.050 0.000 0.953 62 A CB 0.113 19.139 19.000 0.044 0.000 1.034 62 A HN 0.385 nan 8.150 nan 0.000 0.536 63 Q N -0.749 119.111 119.800 0.100 0.000 2.386 63 Q HA -0.171 4.169 4.340 -0.000 0.000 0.371 63 Q C -2.276 173.823 176.000 0.164 0.000 1.309 63 Q CA 0.699 56.615 55.803 0.187 0.000 1.175 63 Q CB -1.704 27.128 28.738 0.157 0.000 1.352 63 Q HN 0.473 nan 8.270 nan 0.000 0.326 64 P HA 0.065 nan 4.420 nan 0.000 0.269 64 P C 0.401 177.779 177.300 0.130 0.000 1.209 64 P CA 0.197 63.364 63.100 0.112 0.000 0.776 64 P CB 0.594 32.356 31.700 0.103 0.000 0.876 65 R N 0.185 120.701 120.500 0.026 0.000 2.527 65 R HA 0.265 4.605 4.340 -0.000 0.000 0.402 65 R C -0.357 175.928 176.300 -0.024 0.000 0.933 65 R CA -0.044 56.045 56.100 -0.018 0.000 1.171 65 R CB 0.457 30.669 30.300 -0.148 0.000 1.612 65 R HN 0.640 nan 8.270 nan 0.000 0.546 66 S N -2.111 113.571 115.700 -0.030 0.000 2.597 66 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 66 S C 0.492 175.020 174.600 -0.120 0.000 1.132 66 S CA -0.379 57.781 58.200 -0.067 0.000 0.835 66 S CB 1.369 64.523 63.200 -0.077 0.000 1.092 66 S HN -0.010 nan 8.310 nan 0.000 0.457 67 A N 2.011 124.714 122.820 -0.196 0.000 1.859 67 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 67 A C 2.416 179.707 177.584 -0.488 0.000 1.198 67 A CA 2.644 54.427 52.037 -0.424 0.000 0.629 67 A CB -1.648 17.073 19.000 -0.466 0.000 0.830 67 A HN 1.515 nan 8.150 nan 0.000 0.446 68 S N -0.618 114.891 115.700 -0.318 0.000 2.387 68 S HA -0.231 4.239 4.470 -0.000 0.000 0.230 68 S C 1.749 176.260 174.600 -0.148 0.000 1.035 68 S CA 1.801 59.864 58.200 -0.228 0.000 1.014 68 S CB -0.675 62.438 63.200 -0.146 0.000 0.836 68 S HN 0.564 nan 8.310 nan 0.000 0.466 69 D N 0.338 120.669 120.400 -0.115 0.000 2.149 69 D HA -0.082 4.557 4.640 -0.000 0.000 0.198 69 D C 1.998 178.283 176.300 -0.026 0.000 0.990 69 D CA 1.314 55.280 54.000 -0.058 0.000 0.839 69 D CB -0.204 40.572 40.800 -0.040 0.000 0.948 69 D HN 0.342 nan 8.370 nan 0.000 0.460 70 V N 0.973 120.877 119.914 -0.017 0.000 2.453 70 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 70 V C 2.441 178.598 176.094 0.105 0.000 1.048 70 V CA 1.417 63.768 62.300 0.086 0.000 1.049 70 V CB -0.417 31.560 31.823 0.256 0.000 0.672 70 V HN 0.193 nan 8.190 nan 0.000 0.457 71 E N 0.399 120.648 120.200 0.083 0.000 2.085 71 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 71 E C 2.167 178.763 176.600 -0.005 0.000 0.994 71 E CA 1.768 58.213 56.400 0.076 0.000 0.801 71 E CB -0.056 29.644 29.700 0.000 0.000 0.743 71 E HN 0.716 nan 8.360 nan 0.000 0.453 72 E N -0.062 120.127 120.200 -0.018 0.000 2.031 72 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 72 E C 2.247 178.842 176.600 -0.008 0.000 0.994 72 E CA 1.071 57.461 56.400 -0.018 0.000 0.800 72 E CB -0.130 29.559 29.700 -0.019 0.000 0.752 72 E HN 0.021 nan 8.360 nan 0.000 0.447 73 R N 1.076 121.577 120.500 0.003 0.000 2.097 73 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 73 R C 2.212 178.523 176.300 0.018 0.000 1.135 73 R CA 1.598 57.712 56.100 0.023 0.000 0.934 73 R CB -0.986 29.338 30.300 0.039 0.000 0.846 73 R HN 0.044 nan 8.270 nan 0.000 0.431 74 V N 0.938 120.797 119.914 -0.091 0.000 2.332 74 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 74 V C 2.439 178.467 176.094 -0.110 0.000 1.055 74 V CA 2.295 64.400 62.300 -0.325 0.000 1.038 74 V CB -0.679 30.724 31.823 -0.700 0.000 0.651 74 V HN 0.532 nan 8.190 nan 0.000 0.450 75 Q N -0.630 119.128 119.800 -0.071 0.000 2.500 75 Q HA -0.168 4.172 4.340 -0.000 0.000 0.213 75 Q C 1.991 178.004 176.000 0.022 0.000 0.974 75 Q CA 1.154 56.943 55.803 -0.023 0.000 0.918 75 Q CB 0.100 28.819 28.738 -0.032 0.000 0.980 75 Q HN 0.624 nan 8.270 nan 0.000 0.505 76 K N -1.244 119.182 120.400 0.045 0.000 2.350 76 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 76 K C 1.995 178.646 176.600 0.085 0.000 1.084 76 K CA 0.902 57.220 56.287 0.051 0.000 0.967 76 K CB 0.603 33.125 32.500 0.035 0.000 0.950 76 K HN 0.139 nan 8.250 nan 0.000 0.512 77 S N 0.053 115.845 115.700 0.153 0.000 2.506 77 S HA 0.140 4.610 4.470 -0.000 0.000 0.230 77 S C 0.599 175.324 174.600 0.207 0.000 1.066 77 S CA -0.389 57.907 58.200 0.160 0.000 0.940 77 S CB -0.350 62.947 63.200 0.161 0.000 0.818 77 S HN -0.049 nan 8.310 nan 0.000 0.518 78 F N 4.409 124.366 119.950 0.013 0.000 2.602 78 F HA 0.362 4.888 4.527 -0.000 0.000 0.385 78 F C -2.068 173.756 175.800 0.040 0.000 1.063 78 F CA -1.987 56.034 58.000 0.034 0.000 1.233 78 F CB -0.536 38.491 39.000 0.045 0.000 1.067 78 F HN 0.112 nan 8.300 nan 0.000 0.564 79 P HA -0.010 nan 4.420 nan 0.000 0.272 79 P C -0.886 176.504 177.300 0.150 0.000 1.254 79 P CA -0.053 63.120 63.100 0.122 0.000 0.795 79 P CB 0.358 32.105 31.700 0.079 0.000 1.022 80 H N 0.612 119.698 119.070 0.026 0.000 2.502 80 H HA 0.274 4.830 4.556 -0.000 0.000 0.327 80 H C -1.718 173.615 175.328 0.009 0.000 1.099 80 H CA -1.631 54.402 56.048 -0.025 0.000 1.323 80 H CB 0.586 30.323 29.762 -0.041 0.000 1.450 80 H HN 0.237 nan 8.280 nan 0.000 0.502 81 P HA -0.027 nan 4.420 nan 0.000 0.224 81 P C 1.517 178.528 177.300 -0.482 0.000 1.157 81 P CA 0.178 62.776 63.100 -0.836 0.000 0.799 81 P CB 0.296 31.744 31.700 -0.418 0.000 0.809 82 I N 1.946 122.522 120.570 0.010 0.000 2.229 82 I HA -0.312 3.858 4.170 -0.000 0.000 0.250 82 I C 1.814 178.076 176.117 0.242 0.000 1.096 82 I CA 1.827 63.308 61.300 0.302 0.000 1.358 82 I CB -0.735 37.470 38.000 0.342 0.000 1.047 82 I HN 0.086 nan 8.210 nan 0.000 0.422 83 D N 0.027 120.510 120.400 0.139 0.000 2.117 83 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 83 D C 1.927 178.166 176.300 -0.101 0.000 0.987 83 D CA 1.553 55.603 54.000 0.084 0.000 0.829 83 D CB -0.498 40.361 40.800 0.097 0.000 0.961 83 D HN 0.385 nan 8.370 nan 0.000 0.460 84 K N 0.190 120.448 120.400 -0.237 0.000 1.973 84 K HA -0.082 4.238 4.320 -0.000 0.000 0.210 84 K C 2.495 178.982 176.600 -0.188 0.000 1.045 84 K CA 1.470 57.566 56.287 -0.318 0.000 0.937 84 K CB -0.462 31.657 32.500 -0.635 0.000 0.721 84 K HN 0.286 nan 8.250 nan 0.000 0.438 85 W N 1.145 122.367 121.300 -0.130 0.000 2.304 85 W HA -0.299 4.361 4.660 -0.000 0.000 0.315 85 W C 2.538 178.641 176.519 -0.693 0.000 1.233 85 W CA 0.315 57.480 57.345 -0.301 0.000 1.261 85 W CB -0.386 28.990 29.460 -0.140 0.000 1.150 85 W HN 0.230 nan 8.180 nan 0.000 0.494 86 A N 0.940 123.497 122.820 -0.438 0.000 1.859 86 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 86 A C 1.813 179.157 177.584 -0.399 0.000 1.198 86 A CA 2.170 53.873 52.037 -0.557 0.000 0.629 86 A CB -1.132 17.778 19.000 -0.150 0.000 0.830 86 A HN 0.319 nan 8.150 nan 0.000 0.446 87 I N -0.322 120.086 120.570 -0.269 0.000 2.163 87 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 87 I C 3.029 179.090 176.117 -0.094 0.000 1.085 87 I CA 1.107 62.310 61.300 -0.161 0.000 1.347 87 I CB -0.584 37.374 38.000 -0.070 0.000 1.044 87 I HN 0.391 nan 8.210 nan 0.000 0.408 88 A N 0.698 123.479 122.820 -0.065 0.000 1.884 88 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 88 A C 2.076 179.634 177.584 -0.044 0.000 1.197 88 A CA 2.609 54.645 52.037 -0.000 0.000 0.637 88 A CB -0.864 18.200 19.000 0.107 0.000 0.827 88 A HN 0.461 nan 8.150 nan 0.000 0.450 89 D N -0.589 119.727 120.400 -0.140 0.000 2.144 89 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 89 D C 2.102 178.331 176.300 -0.118 0.000 0.978 89 D CA 1.506 55.431 54.000 -0.126 0.000 0.833 89 D CB -0.298 40.388 40.800 -0.190 0.000 0.961 89 D HN 0.341 nan 8.370 nan 0.000 0.470 90 A N 0.150 122.838 122.820 -0.219 0.000 1.877 90 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 90 A C 2.213 179.740 177.584 -0.094 0.000 1.186 90 A CA 2.069 53.889 52.037 -0.362 0.000 0.620 90 A CB -0.897 17.579 19.000 -0.873 0.000 0.822 90 A HN 0.279 nan 8.150 nan 0.000 0.443 91 Q N 0.034 119.905 119.800 0.119 0.000 2.084 91 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 91 Q C 2.260 178.326 176.000 0.109 0.000 0.978 91 Q CA 2.093 58.041 55.803 0.242 0.000 0.844 91 Q CB -0.602 28.233 28.738 0.162 0.000 0.898 91 Q HN 0.571 nan 8.270 nan 0.000 0.426 92 S N -0.994 114.736 115.700 0.050 0.000 2.440 92 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 92 S C 1.752 176.373 174.600 0.034 0.000 1.010 92 S CA 1.171 59.391 58.200 0.032 0.000 0.972 92 S CB -0.391 62.818 63.200 0.014 0.000 0.774 92 S HN 0.535 nan 8.310 nan 0.000 0.501 93 A N 1.618 124.457 122.820 0.033 0.000 1.929 93 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 93 A C 1.904 179.519 177.584 0.051 0.000 1.176 93 A CA 1.159 53.214 52.037 0.031 0.000 0.628 93 A CB -0.648 18.355 19.000 0.004 0.000 0.816 93 A HN 0.829 nan 8.150 nan 0.000 0.444 94 I N -4.049 116.571 120.570 0.082 0.000 3.806 94 I HA 0.284 4.454 4.170 -0.000 0.000 0.321 94 I C 1.030 177.179 176.117 0.053 0.000 1.315 94 I CA 0.680 62.023 61.300 0.073 0.000 1.148 94 I CB 0.136 38.193 38.000 0.094 0.000 1.028 94 I HN 0.219 nan 8.210 nan 0.000 0.415 95 E N 1.508 121.736 120.200 0.048 0.000 2.511 95 E HA 0.096 4.446 4.350 -0.000 0.000 0.209 95 E C 0.361 176.980 176.600 0.032 0.000 0.986 95 E CA -0.108 56.313 56.400 0.035 0.000 0.974 95 E CB 0.389 30.109 29.700 0.033 0.000 1.030 95 E HN 0.362 nan 8.360 nan 0.000 0.490 96 K N 0.516 120.938 120.400 0.036 0.000 3.426 96 K HA -0.261 4.059 4.320 -0.000 0.000 0.315 96 K C 0.108 176.724 176.600 0.027 0.000 1.293 96 K CA 1.110 57.417 56.287 0.034 0.000 0.955 96 K CB -1.603 30.919 32.500 0.035 0.000 1.238 96 K HN 0.254 nan 8.250 nan 0.000 0.441 97 R N 2.040 122.555 120.500 0.024 0.000 2.784 97 R HA 0.174 4.514 4.340 -0.000 0.000 0.266 97 R C -0.199 176.112 176.300 0.017 0.000 1.044 97 R CA -0.386 55.725 56.100 0.019 0.000 1.151 97 R CB 0.367 30.678 30.300 0.018 0.000 1.037 97 R HN -0.056 nan 8.270 nan 0.000 0.478 98 K N 1.075 121.483 120.400 0.014 0.000 2.508 98 K HA -0.040 4.280 4.320 -0.000 0.000 0.273 98 K C 0.035 176.641 176.600 0.010 0.000 0.964 98 K CA 0.722 57.016 56.287 0.012 0.000 0.948 98 K CB 0.271 32.776 32.500 0.008 0.000 0.917 98 K HN 0.511 nan 8.250 nan 0.000 0.512 99 R N 0.569 121.075 120.500 0.009 0.000 2.561 99 R HA 0.134 4.474 4.340 -0.000 0.000 0.266 99 R C 0.578 176.881 176.300 0.005 0.000 1.091 99 R CA -0.684 55.420 56.100 0.008 0.000 0.927 99 R CB 1.434 31.741 30.300 0.013 0.000 1.240 99 R HN 0.570 nan 8.270 nan 0.000 0.449 100 R N 0.694 121.193 120.500 -0.000 0.000 2.075 100 R HA 0.016 4.356 4.340 -0.000 0.000 0.230 100 R C 0.134 176.434 176.300 -0.001 0.000 1.140 100 R CA 1.051 57.149 56.100 -0.003 0.000 0.928 100 R CB -0.067 30.227 30.300 -0.011 0.000 0.834 100 R HN 0.406 nan 8.270 nan 0.000 0.429 101 N N 2.038 120.738 118.700 -0.001 0.000 2.527 101 N HA 0.249 4.989 4.740 -0.000 0.000 0.236 101 N C -2.454 173.062 175.510 0.010 0.000 0.999 101 N CA -1.255 51.796 53.050 0.002 0.000 0.935 101 N CB 1.240 39.724 38.487 -0.005 0.000 1.132 101 N HN 0.009 nan 8.380 nan 0.000 0.511 102 P HA -0.112 nan 4.420 nan 0.000 0.269 102 P C 0.500 177.814 177.300 0.023 0.000 1.200 102 P CA -0.296 62.816 63.100 0.019 0.000 0.779 102 P CB 0.612 32.324 31.700 0.020 0.000 0.841 103 L N 1.483 122.723 121.223 0.029 0.000 2.503 103 L HA -0.041 4.299 4.340 -0.000 0.000 0.287 103 L C 1.064 177.955 176.870 0.034 0.000 1.252 103 L CA 1.398 56.258 54.840 0.033 0.000 0.835 103 L CB 0.040 42.121 42.059 0.037 0.000 1.099 103 L HN 0.398 nan 8.230 nan 0.000 0.516 104 S N 1.080 116.802 115.700 0.037 0.000 3.627 104 S HA 0.342 4.812 4.470 -0.000 0.000 0.190 104 S C -0.377 174.252 174.600 0.048 0.000 0.880 104 S CA -0.436 57.787 58.200 0.039 0.000 0.894 104 S CB -0.284 62.935 63.200 0.033 0.000 1.095 104 S HN 0.344 nan 8.310 nan 0.000 0.655 105 L N 3.761 125.015 121.223 0.052 0.000 2.714 105 L HA 0.003 4.343 4.340 -0.000 0.000 0.301 105 L C -2.477 174.437 176.870 0.074 0.000 1.248 105 L CA -0.099 54.781 54.840 0.066 0.000 0.885 105 L CB -0.877 41.225 42.059 0.072 0.000 1.143 105 L HN 0.144 nan 8.230 nan 0.000 0.500 106 P HA -0.032 nan 4.420 nan 0.000 0.240 106 P C 1.026 178.388 177.300 0.103 0.000 1.594 106 P CA 0.225 63.376 63.100 0.084 0.000 1.184 106 P CB 0.257 32.004 31.700 0.078 0.000 1.915 107 V N 2.279 122.254 119.914 0.102 0.000 2.332 107 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 107 V C 1.927 178.124 176.094 0.172 0.000 1.055 107 V CA 1.993 64.361 62.300 0.114 0.000 1.038 107 V CB -0.376 31.498 31.823 0.085 0.000 0.651 107 V HN 0.285 nan 8.190 nan 0.000 0.450 108 E N -0.080 120.221 120.200 0.169 0.000 2.204 108 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 108 E C 2.187 178.863 176.600 0.126 0.000 0.989 108 E CA 1.110 57.618 56.400 0.180 0.000 0.824 108 E CB -0.149 29.624 29.700 0.122 0.000 0.756 108 E HN 0.652 nan 8.360 nan 0.000 0.477 109 K N -0.022 120.435 120.400 0.096 0.000 2.262 109 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 109 K C 2.166 178.798 176.600 0.054 0.000 1.049 109 K CA 0.264 56.580 56.287 0.049 0.000 0.979 109 K CB 0.283 32.800 32.500 0.028 0.000 0.773 109 K HN 0.071 nan 8.250 nan 0.000 0.474 110 I N -0.008 120.637 120.570 0.125 0.000 2.480 110 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 110 I C 2.443 178.698 176.117 0.230 0.000 1.124 110 I CA 0.863 62.273 61.300 0.184 0.000 1.444 110 I CB -0.355 37.784 38.000 0.233 0.000 1.098 110 I HN 0.278 nan 8.210 nan 0.000 0.428 111 H N 2.306 121.438 119.070 0.102 0.000 2.265 111 H HA -0.189 4.367 4.556 -0.000 0.000 0.293 111 H C -0.606 174.768 175.328 0.075 0.000 1.089 111 H CA 2.018 58.126 56.048 0.099 0.000 1.244 111 H CB -0.778 29.070 29.762 0.143 0.000 1.355 111 H HN 0.096 nan 8.280 nan 0.000 0.485 112 P HA -0.144 nan 4.420 nan 0.000 0.219 112 P C 1.228 178.526 177.300 -0.003 0.000 1.146 112 P CA 1.261 64.322 63.100 -0.066 0.000 0.808 112 P CB -0.063 31.588 31.700 -0.082 0.000 0.779 113 L N -2.123 119.121 121.223 0.035 0.000 2.492 113 L HA -0.006 4.334 4.340 -0.000 0.000 0.223 113 L C 2.095 179.075 176.870 0.183 0.000 1.132 113 L CA 0.465 55.331 54.840 0.044 0.000 0.850 113 L CB -0.541 41.430 42.059 -0.147 0.000 0.966 113 L HN 0.013 nan 8.230 nan 0.000 0.454 114 L N -0.327 120.997 121.223 0.168 0.000 2.095 114 L HA -0.107 4.233 4.340 -0.000 0.000 0.204 114 L C 2.223 179.063 176.870 -0.050 0.000 1.080 114 L CA 1.008 55.908 54.840 0.100 0.000 0.759 114 L CB -0.349 41.797 42.059 0.146 0.000 0.914 114 L HN 0.167 nan 8.230 nan 0.000 0.439 115 K N 0.033 120.428 120.400 -0.008 0.000 2.520 115 K HA -0.212 4.108 4.320 -0.000 0.000 0.197 115 K C 1.671 178.185 176.600 -0.143 0.000 1.043 115 K CA 0.902 57.143 56.287 -0.076 0.000 0.944 115 K CB 0.001 32.493 32.500 -0.013 0.000 0.770 115 K HN 0.361 nan 8.250 nan 0.000 0.480 116 E N 0.201 120.316 120.200 -0.143 0.000 2.389 116 E HA -0.030 4.319 4.350 -0.000 0.000 0.199 116 E C 1.402 177.682 176.600 -0.533 0.000 0.978 116 E CA 0.106 56.409 56.400 -0.163 0.000 0.912 116 E CB 0.580 30.287 29.700 0.012 0.000 0.907 116 E HN 0.010 nan 8.360 nan 0.000 0.494 117 V N 1.262 120.754 119.914 -0.703 0.000 2.788 117 V HA -0.093 4.027 4.120 -0.000 0.000 0.251 117 V C 1.979 177.569 176.094 -0.840 0.000 1.068 117 V CA 0.957 62.462 62.300 -1.326 0.000 1.090 117 V CB -0.067 31.333 31.823 -0.705 0.000 0.710 117 V HN 0.297 nan 8.190 nan 0.000 0.467 118 L N -0.388 120.460 121.223 -0.624 0.000 2.425 118 L HA 0.462 4.802 4.340 -0.000 0.000 0.215 118 L C 1.909 178.418 176.870 -0.602 0.000 1.065 118 L CA 0.974 55.399 54.840 -0.692 0.000 0.842 118 L CB -0.234 41.123 42.059 -1.171 0.000 1.033 118 L HN 0.444 nan 8.230 nan 0.000 0.474 119 G N 0.035 108.555 108.800 -0.466 0.000 2.194 119 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.236 119 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.236 119 G C 0.024 174.872 174.900 -0.085 0.000 0.987 119 G CA 0.239 45.216 45.100 -0.205 0.000 0.635 119 G HN 0.394 nan 8.290 nan 0.000 0.520 120 Y N -0.824 119.459 120.300 -0.027 0.000 2.634 120 Y HA 0.846 5.396 4.550 -0.000 0.000 0.340 120 Y C 0.132 176.036 175.900 0.007 0.000 1.058 120 Y CA -1.923 56.172 58.100 -0.008 0.000 1.081 120 Y CB 0.745 39.200 38.460 -0.008 0.000 1.295 120 Y HN 0.176 nan 8.280 nan 0.000 0.487 121 K N 1.236 121.812 120.400 0.293 0.000 2.219 121 K HA 0.607 4.927 4.320 -0.000 0.000 0.258 121 K C -1.330 175.443 176.600 0.288 0.000 1.008 121 K CA -0.278 56.136 56.287 0.212 0.000 0.928 121 K CB 0.431 33.014 32.500 0.138 0.000 0.983 121 K HN 0.855 nan 8.250 nan 0.000 0.484 122 I N 2.220 122.932 120.570 0.236 0.000 2.722 122 I HA 0.079 4.248 4.170 -0.000 0.000 0.292 122 I C -0.828 175.410 176.117 0.201 0.000 1.267 122 I CA -0.965 60.460 61.300 0.208 0.000 1.036 122 I CB 2.174 40.287 38.000 0.188 0.000 1.281 122 I HN 0.717 nan 8.210 nan 0.000 0.423 123 D N 3.677 124.148 120.400 0.118 0.000 2.400 123 D HA -0.050 4.590 4.640 -0.000 0.000 0.238 123 D C 0.882 177.213 176.300 0.052 0.000 1.157 123 D CA 0.376 54.446 54.000 0.116 0.000 0.889 123 D CB 1.047 41.885 40.800 0.063 0.000 1.199 123 D HN 0.584 nan 8.370 nan 0.000 0.436 124 H N 1.432 120.519 119.070 0.028 0.000 2.289 124 H HA -0.204 4.352 4.556 -0.000 0.000 0.296 124 H C 1.965 177.197 175.328 -0.159 0.000 1.091 124 H CA 2.576 58.555 56.048 -0.115 0.000 1.274 124 H CB 0.106 29.923 29.762 0.092 0.000 1.364 124 H HN 0.516 nan 8.280 nan 0.000 0.490 125 Q N -0.129 119.624 119.800 -0.078 0.000 2.047 125 Q HA -0.228 4.112 4.340 -0.000 0.000 0.211 125 Q C 2.364 178.286 176.000 -0.130 0.000 1.005 125 Q CA 2.941 58.680 55.803 -0.106 0.000 0.866 125 Q CB -0.339 28.381 28.738 -0.032 0.000 0.938 125 Q HN 0.423 nan 8.270 nan 0.000 0.414 126 V N 0.574 120.423 119.914 -0.108 0.000 2.250 126 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 126 V C 2.411 178.469 176.094 -0.061 0.000 1.060 126 V CA 2.199 64.465 62.300 -0.057 0.000 1.030 126 V CB -0.960 30.841 31.823 -0.036 0.000 0.643 126 V HN 0.410 nan 8.190 nan 0.000 0.445 127 S N -0.117 115.445 115.700 -0.229 0.000 2.359 127 S HA -0.215 4.255 4.470 -0.000 0.000 0.223 127 S C 2.004 176.505 174.600 -0.166 0.000 1.039 127 S CA 1.750 59.807 58.200 -0.237 0.000 1.042 127 S CB -0.512 62.372 63.200 -0.526 0.000 0.915 127 S HN 0.390 nan 8.310 nan 0.000 0.439 128 V N 0.512 120.258 119.914 -0.280 0.000 2.380 128 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 128 V C 1.938 178.014 176.094 -0.031 0.000 1.063 128 V CA 1.996 64.192 62.300 -0.173 0.000 1.055 128 V CB -0.827 30.866 31.823 -0.218 0.000 0.657 128 V HN 0.493 nan 8.190 nan 0.000 0.455 129 Y N 0.363 120.590 120.300 -0.121 0.000 2.133 129 Y HA -0.156 4.394 4.550 -0.000 0.000 0.287 129 Y C 2.298 178.167 175.900 -0.052 0.000 1.134 129 Y CA 1.622 59.676 58.100 -0.077 0.000 1.133 129 Y CB -0.219 38.194 38.460 -0.078 0.000 0.987 129 Y HN 0.142 nan 8.280 nan 0.000 0.502 130 I N -1.038 119.555 120.570 0.038 0.000 2.163 130 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 130 I C 2.220 178.316 176.117 -0.035 0.000 1.085 130 I CA 1.528 62.822 61.300 -0.010 0.000 1.347 130 I CB -0.798 37.233 38.000 0.053 0.000 1.044 130 I HN 0.068 nan 8.210 nan 0.000 0.408 131 V N 1.282 121.189 119.914 -0.011 0.000 2.324 131 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 131 V C 2.778 178.867 176.094 -0.009 0.000 1.060 131 V CA 2.109 64.416 62.300 0.012 0.000 1.042 131 V CB -1.195 30.641 31.823 0.021 0.000 0.650 131 V HN 0.536 nan 8.190 nan 0.000 0.450 132 A N -0.228 122.552 122.820 -0.066 0.000 1.908 132 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 132 A C 2.391 179.933 177.584 -0.069 0.000 1.181 132 A CA 2.197 54.186 52.037 -0.079 0.000 0.627 132 A CB -0.677 18.231 19.000 -0.154 0.000 0.818 132 A HN 0.365 nan 8.150 nan 0.000 0.445 133 V N 0.131 119.951 119.914 -0.158 0.000 2.307 133 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 133 V C 2.562 178.728 176.094 0.120 0.000 1.045 133 V CA 1.864 64.115 62.300 -0.083 0.000 1.024 133 V CB -0.857 30.841 31.823 -0.208 0.000 0.651 133 V HN 0.566 nan 8.190 nan 0.000 0.449 134 L N -0.057 121.218 121.223 0.086 0.000 2.012 134 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 134 L C 2.636 179.570 176.870 0.106 0.000 1.073 134 L CA 2.280 57.189 54.840 0.114 0.000 0.748 134 L CB -0.638 41.466 42.059 0.076 0.000 0.891 134 L HN 0.425 nan 8.230 nan 0.000 0.431 135 E N -0.654 119.598 120.200 0.086 0.000 2.153 135 E HA -0.276 4.073 4.350 -0.000 0.000 0.194 135 E C 2.174 178.825 176.600 0.084 0.000 0.988 135 E CA 1.077 57.519 56.400 0.070 0.000 0.811 135 E CB -0.121 29.615 29.700 0.060 0.000 0.746 135 E HN 0.425 nan 8.360 nan 0.000 0.466 136 Y N 1.168 121.486 120.300 0.029 0.000 2.097 136 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 136 Y C 1.978 177.921 175.900 0.072 0.000 1.152 136 Y CA 1.653 59.781 58.100 0.046 0.000 1.136 136 Y CB -0.203 38.293 38.460 0.059 0.000 0.975 136 Y HN 0.082 nan 8.280 nan 0.000 0.498 137 I N -0.404 120.208 120.570 0.069 0.000 2.286 137 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 137 I C 2.391 178.446 176.117 -0.103 0.000 1.115 137 I CA 1.559 62.855 61.300 -0.007 0.000 1.392 137 I CB -1.595 36.508 38.000 0.172 0.000 1.065 137 I HN 0.230 nan 8.210 nan 0.000 0.418 138 S N 1.357 117.025 115.700 -0.054 0.000 2.353 138 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 138 S C 2.262 176.798 174.600 -0.107 0.000 1.035 138 S CA 1.516 59.675 58.200 -0.069 0.000 1.025 138 S CB -0.444 62.742 63.200 -0.023 0.000 0.902 138 S HN 0.557 nan 8.310 nan 0.000 0.440 139 A N 1.513 124.257 122.820 -0.126 0.000 1.972 139 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 139 A C 1.952 179.414 177.584 -0.203 0.000 1.169 139 A CA 1.734 53.683 52.037 -0.146 0.000 0.635 139 A CB -0.626 18.291 19.000 -0.138 0.000 0.810 139 A HN 0.572 nan 8.150 nan 0.000 0.446 140 D N -0.016 120.204 120.400 -0.299 0.000 2.123 140 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 140 D C 1.916 178.114 176.300 -0.170 0.000 0.976 140 D CA 1.202 55.033 54.000 -0.280 0.000 0.831 140 D CB -0.076 40.502 40.800 -0.370 0.000 0.974 140 D HN 0.489 nan 8.370 nan 0.000 0.469 141 I N 0.796 121.262 120.570 -0.173 0.000 2.179 141 I HA -0.273 3.896 4.170 -0.000 0.000 0.242 141 I C 2.644 178.709 176.117 -0.086 0.000 1.088 141 I CA 0.691 61.894 61.300 -0.162 0.000 1.357 141 I CB -0.236 37.628 38.000 -0.227 0.000 1.051 141 I HN 0.057 nan 8.210 nan 0.000 0.409 142 L N 0.539 121.725 121.223 -0.062 0.000 2.046 142 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 142 L C 2.655 179.577 176.870 0.086 0.000 1.077 142 L CA 1.417 56.264 54.840 0.012 0.000 0.747 142 L CB -0.600 41.465 42.059 0.010 0.000 0.896 142 L HN 0.237 nan 8.230 nan 0.000 0.432 143 K N 0.327 120.732 120.400 0.009 0.000 2.057 143 K HA -0.239 4.080 4.320 -0.000 0.000 0.207 143 K C 2.170 178.850 176.600 0.134 0.000 1.049 143 K CA 1.442 57.738 56.287 0.014 0.000 0.931 143 K CB -0.086 32.346 32.500 -0.113 0.000 0.714 143 K HN 0.071 nan 8.250 nan 0.000 0.440 144 L N 0.997 122.242 121.223 0.037 0.000 1.961 144 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 144 L C 2.263 179.170 176.870 0.061 0.000 1.072 144 L CA 2.279 57.138 54.840 0.031 0.000 0.749 144 L CB -0.964 41.077 42.059 -0.031 0.000 0.889 144 L HN 0.214 nan 8.230 nan 0.000 0.432 145 A N -0.364 122.480 122.820 0.040 0.000 1.883 145 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 145 A C 2.359 179.980 177.584 0.062 0.000 1.186 145 A CA 1.860 53.937 52.037 0.066 0.000 0.624 145 A CB -1.790 17.234 19.000 0.039 0.000 0.822 145 A HN 0.597 nan 8.150 nan 0.000 0.444 146 G N 0.037 108.856 108.800 0.032 0.000 2.469 146 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 146 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 146 G C 1.600 176.220 174.900 -0.467 0.000 1.150 146 G CA 1.247 46.181 45.100 -0.276 0.000 0.763 146 G HN 0.595 nan 8.290 nan 0.000 0.561 147 N N -0.216 118.426 118.700 -0.097 0.000 2.120 147 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 147 N C 1.986 177.459 175.510 -0.060 0.000 1.024 147 N CA 1.481 54.503 53.050 -0.047 0.000 0.852 147 N CB -0.335 38.210 38.487 0.097 0.000 1.003 147 N HN 0.386 nan 8.380 nan 0.000 0.424 148 Y N 2.047 122.275 120.300 -0.119 0.000 2.081 148 Y HA -0.207 4.343 4.550 -0.000 0.000 0.280 148 Y C 2.398 178.195 175.900 -0.172 0.000 1.163 148 Y CA 1.592 59.617 58.100 -0.124 0.000 1.135 148 Y CB -0.750 37.643 38.460 -0.111 0.000 0.970 148 Y HN -0.129 nan 8.280 nan 0.000 0.498 149 V N 1.262 120.924 119.914 -0.419 0.000 2.287 149 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 149 V C 2.593 178.420 176.094 -0.445 0.000 1.053 149 V CA 2.434 64.421 62.300 -0.520 0.000 1.027 149 V CB -0.845 30.802 31.823 -0.293 0.000 0.646 149 V HN 0.401 nan 8.190 nan 0.000 0.447 150 R N 0.146 120.421 120.500 -0.376 0.000 2.200 150 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 150 R C 2.060 178.191 176.300 -0.281 0.000 1.127 150 R CA 1.608 57.501 56.100 -0.345 0.000 0.989 150 R CB -0.193 29.938 30.300 -0.282 0.000 0.869 150 R HN 0.611 nan 8.270 nan 0.000 0.459 151 N N 0.730 119.272 118.700 -0.264 0.000 2.250 151 N HA -0.105 4.635 4.740 -0.000 0.000 0.181 151 N C 1.710 177.092 175.510 -0.213 0.000 1.017 151 N CA 1.409 54.344 53.050 -0.193 0.000 0.866 151 N CB -0.040 38.371 38.487 -0.128 0.000 0.985 151 N HN 0.446 nan 8.380 nan 0.000 0.429 152 I N -1.135 119.237 120.570 -0.332 0.000 3.735 152 I HA 0.220 4.390 4.170 -0.000 0.000 0.310 152 I C -0.581 175.497 176.117 -0.065 0.000 1.270 152 I CA -0.171 60.982 61.300 -0.243 0.000 1.207 152 I CB 0.040 37.766 38.000 -0.456 0.000 1.013 152 I HN -0.170 nan 8.210 nan 0.000 0.452 153 R N 1.417 121.817 120.500 -0.168 0.000 2.994 153 R HA -0.223 4.117 4.340 -0.000 0.000 0.267 153 R C -0.562 175.722 176.300 -0.027 0.000 0.914 153 R CA 0.572 56.548 56.100 -0.206 0.000 0.668 153 R CB -2.744 27.539 30.300 -0.028 0.000 1.524 153 R HN 0.628 nan 8.270 nan 0.000 0.478 154 H N -0.518 118.322 119.070 -0.382 0.000 3.067 154 H HA 0.137 4.693 4.556 -0.000 0.000 0.241 154 H C 0.175 175.567 175.328 0.106 0.000 0.961 154 H CA 0.937 56.933 56.048 -0.087 0.000 1.123 154 H CB 0.198 29.873 29.762 -0.145 0.000 1.448 154 H HN 0.500 nan 8.280 nan 0.000 0.457 155 Y N -0.271 120.038 120.300 0.014 0.000 4.753 155 Y HA -0.299 4.251 4.550 -0.000 0.000 0.232 155 Y C 0.155 176.048 175.900 -0.011 0.000 1.029 155 Y CA 1.151 59.239 58.100 -0.020 0.000 1.996 155 Y CB -1.863 36.579 38.460 -0.029 0.000 1.602 155 Y HN 0.342 nan 8.280 nan 0.000 0.621 156 E N 0.449 120.714 120.200 0.108 0.000 2.287 156 E HA 0.485 4.835 4.350 -0.000 0.000 0.274 156 E C -0.844 175.783 176.600 0.044 0.000 0.896 156 E CA -0.669 55.777 56.400 0.077 0.000 0.788 156 E CB 0.865 30.617 29.700 0.087 0.000 1.244 156 E HN 0.267 nan 8.360 nan 0.000 0.408 157 I N 4.719 125.302 120.570 0.021 0.000 2.293 157 I HA 0.092 4.262 4.170 -0.000 0.000 0.299 157 I C 0.212 176.349 176.117 0.034 0.000 1.153 157 I CA 0.124 61.433 61.300 0.015 0.000 1.302 157 I CB 0.328 38.338 38.000 0.017 0.000 1.460 157 I HN 0.448 nan 8.210 nan 0.000 0.552 158 T N 5.018 119.594 114.554 0.036 0.000 2.882 158 T HA 0.056 4.406 4.350 -0.000 0.000 0.287 158 T C 1.309 176.022 174.700 0.021 0.000 1.014 158 T CA -0.607 61.512 62.100 0.033 0.000 1.049 158 T CB 1.835 70.727 68.868 0.039 0.000 1.001 158 T HN 0.569 nan 8.240 nan 0.000 0.525 159 K N 0.893 121.291 120.400 -0.003 0.000 2.063 159 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 159 K C 2.301 178.845 176.600 -0.093 0.000 1.048 159 K CA 1.634 57.895 56.287 -0.042 0.000 0.928 159 K CB -0.102 32.339 32.500 -0.100 0.000 0.713 159 K HN 0.687 nan 8.250 nan 0.000 0.442 160 Q N 0.542 120.297 119.800 -0.076 0.000 2.096 160 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 160 Q C 1.372 177.353 176.000 -0.031 0.000 0.982 160 Q CA 2.135 57.894 55.803 -0.074 0.000 0.850 160 Q CB -0.063 28.652 28.738 -0.038 0.000 0.901 160 Q HN 0.377 nan 8.270 nan 0.000 0.422 161 D N 0.655 121.078 120.400 0.038 0.000 2.092 161 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 161 D C 2.040 178.369 176.300 0.048 0.000 0.994 161 D CA 1.579 55.669 54.000 0.151 0.000 0.828 161 D CB -0.305 40.593 40.800 0.164 0.000 0.963 161 D HN 0.409 nan 8.370 nan 0.000 0.450 162 I N 1.135 121.727 120.570 0.036 0.000 2.185 162 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 162 I C 2.399 178.506 176.117 -0.017 0.000 1.088 162 I CA 1.317 62.634 61.300 0.029 0.000 1.347 162 I CB -0.216 37.851 38.000 0.113 0.000 1.041 162 I HN 0.009 nan 8.210 nan 0.000 0.415 163 K N 0.456 120.830 120.400 -0.043 0.000 1.973 163 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 163 K C 2.056 178.568 176.600 -0.147 0.000 1.045 163 K CA 1.480 57.722 56.287 -0.076 0.000 0.937 163 K CB -0.469 31.950 32.500 -0.134 0.000 0.721 163 K HN 0.091 nan 8.250 nan 0.000 0.438 164 V N 2.099 121.889 119.914 -0.206 0.000 2.370 164 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 164 V C 1.510 177.332 176.094 -0.453 0.000 1.068 164 V CA 1.558 63.662 62.300 -0.328 0.000 1.061 164 V CB -1.006 30.563 31.823 -0.422 0.000 0.656 164 V HN 0.383 nan 8.190 nan 0.000 0.455 168 A N -0.684 122.072 122.820 -0.106 0.000 2.358 168 A HA 0.269 4.589 4.320 -0.000 0.000 0.223 168 A C 0.211 177.761 177.584 -0.058 0.000 1.218 168 A CA 0.522 52.505 52.037 -0.091 0.000 0.942 168 A CB 0.034 18.951 19.000 -0.139 0.000 1.005 168 A HN 0.487 nan 8.150 nan 0.000 0.514 169 D N 0.663 121.030 120.400 -0.055 0.000 2.359 169 D HA 0.218 4.858 4.640 -0.000 0.000 0.230 169 D C 0.413 176.709 176.300 -0.005 0.000 1.118 169 D CA -0.173 53.809 54.000 -0.029 0.000 0.844 169 D CB 0.935 41.711 40.800 -0.040 0.000 1.059 169 D HN 0.182 nan 8.370 nan 0.000 0.493 170 K N 1.965 122.370 120.400 0.009 0.000 2.152 170 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 170 K C 1.808 178.429 176.600 0.036 0.000 1.048 170 K CA 0.828 57.129 56.287 0.024 0.000 0.933 170 K CB 0.273 32.789 32.500 0.027 0.000 0.721 170 K HN 0.291 nan 8.250 nan 0.000 0.447 171 V N 2.235 122.171 119.914 0.037 0.000 2.227 171 V HA -0.185 3.935 4.120 -0.000 0.000 0.238 171 V C 1.768 177.897 176.094 0.058 0.000 1.039 171 V CA 1.090 63.420 62.300 0.050 0.000 0.990 171 V CB -0.452 31.403 31.823 0.053 0.000 0.635 171 V HN 0.204 nan 8.190 nan 0.000 0.453 177 H N 1.255 120.364 119.070 0.066 0.000 2.561 177 H HA 0.013 4.569 4.556 -0.000 0.000 0.278 177 H C 1.254 176.603 175.328 0.036 0.000 1.014 177 H CA 1.522 57.600 56.048 0.051 0.000 1.211 177 H CB 0.410 30.184 29.762 0.021 0.000 1.365 177 H HN 0.505 nan 8.280 nan 0.000 0.594 178 Q N 0.187 120.053 119.800 0.111 0.000 2.437 178 Q HA -0.042 4.298 4.340 -0.000 0.000 0.210 178 Q C 0.279 176.314 176.000 0.058 0.000 0.972 178 Q CA 0.572 56.415 55.803 0.066 0.000 0.903 178 Q CB 0.245 28.966 28.738 -0.028 0.000 0.967 178 Q HN 0.446 nan 8.270 nan 0.000 0.486 179 D N 0.000 120.436 120.400 0.060 0.000 6.856 179 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 179 D CA 0.000 54.046 54.000 0.076 0.000 0.868 179 D CB 0.000 40.818 40.800 0.029 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683