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 3dh1_1_A DATA FIRST_RESID 12 DATA SEQUENCE ENLYFQSMEE TEKWMEEAMH MAKEALENTE VPVGCLMVYN NEVVGKGRNE DATA SEQUENCE VNQTKNATRH AEMVAIDQVL DWCRQSGKSP SEVFEHTVLY VTVEPCIMCA DATA SEQUENCE AALRLMKIPL VVYGCQNERF GGCGSVLNIA SADLPNTGRP FQCIPGYRAE DATA SEQUENCE EAVEMLKTFY KQ 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.551 176.600 -0.082 0.000 1.382 12 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 12 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 13 N N 2.124 120.780 118.700 -0.074 0.000 2.719 13 N HA 0.212 4.950 4.740 -0.003 0.000 0.243 13 N C -0.602 174.822 175.510 -0.142 0.000 1.104 13 N CA 0.107 53.106 53.050 -0.086 0.000 0.981 13 N CB 0.089 38.550 38.487 -0.044 0.000 1.290 13 N HN 0.185 nan 8.380 nan 0.000 0.513 14 L N 2.430 123.507 121.223 -0.244 0.000 2.417 14 L HA 0.238 4.576 4.340 -0.003 0.000 0.268 14 L C 0.252 176.874 176.870 -0.414 0.000 1.158 14 L CA -0.756 53.866 54.840 -0.364 0.000 0.819 14 L CB 0.460 42.217 42.059 -0.504 0.000 1.112 14 L HN 0.391 nan 8.230 nan 0.000 0.458 15 Y N 1.757 121.784 120.300 -0.455 0.000 2.323 15 Y HA 0.418 4.966 4.550 -0.003 0.000 0.331 15 Y C -0.779 174.913 175.900 -0.347 0.000 1.092 15 Y CA -0.417 57.492 58.100 -0.319 0.000 1.150 15 Y CB 0.912 39.266 38.460 -0.177 0.000 1.200 15 Y HN 0.255 nan 8.280 nan 0.000 0.472 16 F N 4.778 124.624 119.950 -0.173 0.000 2.436 16 F HA 0.300 4.825 4.527 -0.003 0.000 0.340 16 F C -0.073 175.718 175.800 -0.015 0.000 1.113 16 F CA -1.008 56.968 58.000 -0.040 0.000 1.022 16 F CB 1.198 40.150 39.000 -0.080 0.000 1.128 16 F HN 0.365 nan 8.300 nan 0.000 0.466 17 Q N 2.242 122.278 119.800 0.393 0.000 2.332 17 Q HA 0.155 4.493 4.340 -0.003 0.000 0.263 17 Q C 0.268 176.393 176.000 0.208 0.000 0.979 17 Q CA -0.206 55.820 55.803 0.372 0.000 0.885 17 Q CB 1.427 30.465 28.738 0.500 0.000 1.218 17 Q HN 0.803 nan 8.270 nan 0.000 0.405 18 S N 1.609 117.382 115.700 0.121 0.000 2.652 18 S HA 0.249 4.717 4.470 -0.003 0.000 0.267 18 S C 1.257 175.874 174.600 0.027 0.000 1.201 18 S CA -0.676 57.549 58.200 0.043 0.000 0.996 18 S CB 0.622 63.827 63.200 0.008 0.000 1.054 18 S HN 0.540 nan 8.310 nan 0.000 0.561 19 M N 0.924 120.523 119.600 -0.001 0.000 2.086 19 M HA -0.056 4.422 4.480 -0.003 0.000 0.261 19 M C 2.146 178.409 176.300 -0.061 0.000 1.067 19 M CA 1.725 57.015 55.300 -0.017 0.000 1.116 19 M CB -1.858 30.735 32.600 -0.012 0.000 1.348 19 M HN 0.811 nan 8.290 nan 0.000 0.407 20 E N -0.242 119.916 120.200 -0.070 0.000 2.077 20 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 20 E C 1.884 178.361 176.600 -0.205 0.000 0.989 20 E CA 1.170 57.504 56.400 -0.111 0.000 0.800 20 E CB -0.174 29.472 29.700 -0.089 0.000 0.746 20 E HN 0.612 nan 8.360 nan 0.000 0.452 21 E N 0.254 120.330 120.200 -0.207 0.000 2.110 21 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 21 E C 2.116 178.392 176.600 -0.540 0.000 0.988 21 E CA 1.412 57.572 56.400 -0.401 0.000 0.804 21 E CB -0.087 29.490 29.700 -0.204 0.000 0.745 21 E HN 0.166 nan 8.360 nan 0.000 0.458 22 T N 1.162 115.594 114.554 -0.202 0.000 2.674 22 T HA -0.170 4.178 4.350 -0.003 0.000 0.265 22 T C 1.660 176.172 174.700 -0.313 0.000 1.039 22 T CA 1.295 63.349 62.100 -0.077 0.000 1.150 22 T CB -0.237 68.707 68.868 0.127 0.000 0.864 22 T HN 0.222 nan 8.240 nan 0.000 0.427 23 E N 0.843 120.829 120.200 -0.357 0.000 2.097 23 E HA -0.194 4.154 4.350 -0.003 0.000 0.196 23 E C 2.342 178.735 176.600 -0.345 0.000 1.000 23 E CA 0.968 57.098 56.400 -0.450 0.000 0.804 23 E CB -0.135 29.441 29.700 -0.206 0.000 0.740 23 E HN 0.353 nan 8.360 nan 0.000 0.454 24 K N 0.531 120.695 120.400 -0.393 0.000 2.009 24 K HA -0.196 4.122 4.320 -0.003 0.000 0.210 24 K C 1.845 178.222 176.600 -0.372 0.000 1.049 24 K CA 1.716 57.738 56.287 -0.441 0.000 0.929 24 K CB -0.259 31.831 32.500 -0.683 0.000 0.714 24 K HN 0.251 nan 8.250 nan 0.000 0.440 25 W N 0.411 121.500 121.300 -0.353 0.000 2.402 25 W HA -0.139 4.519 4.660 -0.003 0.000 0.286 25 W C 2.322 178.673 176.519 -0.280 0.000 1.221 25 W CA -0.225 56.858 57.345 -0.436 0.000 1.257 25 W CB -0.073 28.788 29.460 -0.998 0.000 1.120 25 W HN 0.073 nan 8.180 nan 0.000 0.551 26 M N 0.269 119.840 119.600 -0.048 0.000 2.175 26 M HA -0.150 4.328 4.480 -0.003 0.000 0.264 26 M C 1.774 178.119 176.300 0.075 0.000 1.063 26 M CA 1.547 56.869 55.300 0.037 0.000 1.119 26 M CB -1.314 31.196 32.600 -0.150 0.000 1.377 26 M HN 0.146 nan 8.290 nan 0.000 0.415 27 E N 0.061 120.263 120.200 0.003 0.000 2.077 27 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 27 E C 1.958 178.454 176.600 -0.173 0.000 0.989 27 E CA 1.345 57.693 56.400 -0.087 0.000 0.800 27 E CB 0.024 29.652 29.700 -0.119 0.000 0.746 27 E HN 0.494 nan 8.360 nan 0.000 0.452 28 E N -0.132 120.049 120.200 -0.032 0.000 2.077 28 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 28 E C 1.895 178.543 176.600 0.079 0.000 0.989 28 E CA 0.946 57.383 56.400 0.062 0.000 0.800 28 E CB -0.045 29.749 29.700 0.158 0.000 0.746 28 E HN 0.260 nan 8.360 nan 0.000 0.452 29 A N 0.467 123.337 122.820 0.083 0.000 2.019 29 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 29 A C 2.081 179.711 177.584 0.076 0.000 1.164 29 A CA 1.172 53.264 52.037 0.092 0.000 0.644 29 A CB -0.312 18.765 19.000 0.129 0.000 0.805 29 A HN 0.244 nan 8.150 nan 0.000 0.449 30 M N -1.147 118.478 119.600 0.042 0.000 2.156 30 M HA -0.065 4.413 4.480 -0.003 0.000 0.264 30 M C 1.989 178.335 176.300 0.077 0.000 1.067 30 M CA 1.331 56.648 55.300 0.027 0.000 1.131 30 M CB -1.295 31.287 32.600 -0.030 0.000 1.368 30 M HN 0.491 nan 8.290 nan 0.000 0.416 31 H N -0.147 118.953 119.070 0.051 0.000 2.353 31 H HA -0.020 4.534 4.556 -0.003 0.000 0.300 31 H C 2.091 177.434 175.328 0.025 0.000 1.090 31 H CA 1.455 57.524 56.048 0.035 0.000 1.327 31 H CB -0.461 29.323 29.762 0.037 0.000 1.383 31 H HN 0.353 nan 8.280 nan 0.000 0.508 32 M N -0.327 119.368 119.600 0.158 0.000 2.159 32 M HA -0.130 4.348 4.480 -0.003 0.000 0.263 32 M C 2.620 178.949 176.300 0.047 0.000 1.063 32 M CA 1.431 56.782 55.300 0.084 0.000 1.110 32 M CB -0.195 32.445 32.600 0.067 0.000 1.374 32 M HN 0.262 nan 8.290 nan 0.000 0.411 33 A N 0.310 123.157 122.820 0.044 0.000 1.902 33 A HA -0.191 4.127 4.320 -0.003 0.000 0.217 33 A C 2.096 179.683 177.584 0.005 0.000 1.181 33 A CA 1.817 53.856 52.037 0.005 0.000 0.623 33 A CB -0.523 18.481 19.000 0.006 0.000 0.818 33 A HN 0.383 nan 8.150 nan 0.000 0.443 34 K N -0.305 120.124 120.400 0.047 0.000 2.009 34 K HA -0.195 4.123 4.320 -0.003 0.000 0.210 34 K C 2.031 178.645 176.600 0.023 0.000 1.049 34 K CA 1.915 58.229 56.287 0.044 0.000 0.929 34 K CB -0.211 32.337 32.500 0.080 0.000 0.714 34 K HN 0.631 nan 8.250 nan 0.000 0.440 35 E N -0.210 120.006 120.200 0.026 0.000 2.097 35 E HA -0.255 4.093 4.350 -0.003 0.000 0.196 35 E C 1.958 178.558 176.600 0.000 0.000 1.000 35 E CA 1.199 57.606 56.400 0.012 0.000 0.804 35 E CB -0.142 29.568 29.700 0.016 0.000 0.740 35 E HN 0.390 nan 8.360 nan 0.000 0.454 36 A N 1.171 123.981 122.820 -0.016 0.000 1.877 36 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 36 A C 2.189 179.740 177.584 -0.054 0.000 1.186 36 A CA 1.225 53.234 52.037 -0.047 0.000 0.620 36 A CB -0.728 18.220 19.000 -0.088 0.000 0.822 36 A HN 0.243 nan 8.150 nan 0.000 0.443 37 L N 0.155 121.346 121.223 -0.054 0.000 1.997 37 L HA -0.245 4.093 4.340 -0.003 0.000 0.216 37 L C 2.138 179.032 176.870 0.040 0.000 1.074 37 L CA 2.658 57.491 54.840 -0.012 0.000 0.763 37 L CB -0.514 41.549 42.059 0.006 0.000 0.890 37 L HN 0.550 nan 8.230 nan 0.000 0.434 38 E N -0.963 119.253 120.200 0.027 0.000 2.427 38 E HA -0.069 4.279 4.350 -0.003 0.000 0.196 38 E C 0.601 177.220 176.600 0.032 0.000 1.028 38 E CA 0.388 56.808 56.400 0.032 0.000 0.864 38 E CB -0.075 29.637 29.700 0.021 0.000 0.813 38 E HN 0.532 nan 8.360 nan 0.000 0.514 39 N N 0.554 119.270 118.700 0.028 0.000 2.279 39 N HA 0.006 4.744 4.740 -0.003 0.000 0.226 39 N C -0.585 174.955 175.510 0.051 0.000 1.126 39 N CA 0.323 53.392 53.050 0.031 0.000 0.846 39 N CB 0.877 39.375 38.487 0.018 0.000 1.050 39 N HN -0.075 nan 8.380 nan 0.000 0.502 40 T N 0.103 114.707 114.554 0.084 0.000 3.996 40 T HA -0.174 4.174 4.350 -0.003 0.000 0.348 40 T C -0.069 174.732 174.700 0.168 0.000 0.757 40 T CA 0.917 63.111 62.100 0.157 0.000 1.898 40 T CB -1.193 67.749 68.868 0.124 0.000 1.861 40 T HN 0.301 nan 8.240 nan 0.000 0.821 41 E N -0.060 120.160 120.200 0.033 0.000 2.263 41 E HA 0.505 4.853 4.350 -0.003 0.000 0.264 41 E C 0.433 176.720 176.600 -0.523 0.000 0.923 41 E CA -0.943 55.392 56.400 -0.109 0.000 0.802 41 E CB 1.963 31.612 29.700 -0.085 0.000 1.228 41 E HN 0.158 nan 8.360 nan 0.000 0.417 42 V N 3.990 123.465 119.914 -0.730 0.000 2.557 42 V HA -0.004 4.114 4.120 -0.003 0.000 0.301 42 V C -1.869 173.845 176.094 -0.633 0.000 1.026 42 V CA -0.541 61.086 62.300 -1.122 0.000 1.137 42 V CB -0.170 31.294 31.823 -0.598 0.000 0.917 42 V HN 0.451 nan 8.190 nan 0.000 0.484 43 P HA 0.215 nan 4.420 nan 0.000 0.252 43 P C -0.766 176.420 177.300 -0.190 0.000 1.727 43 P CA 0.135 63.067 63.100 -0.280 0.000 1.134 43 P CB 0.303 31.880 31.700 -0.205 0.000 1.876 44 V N 2.851 122.668 119.914 -0.161 0.000 2.483 44 V HA 0.710 4.828 4.120 -0.003 0.000 0.297 44 V C 0.626 176.689 176.094 -0.051 0.000 1.027 44 V CA -0.545 61.697 62.300 -0.098 0.000 0.855 44 V CB 2.190 33.937 31.823 -0.127 0.000 0.995 44 V HN 0.495 nan 8.190 nan 0.000 0.424 45 G N 2.175 110.972 108.800 -0.006 0.000 2.482 45 G HA2 0.743 4.701 3.960 -0.003 0.000 0.317 45 G HA3 0.743 4.701 3.960 -0.003 0.000 0.317 45 G C -0.721 174.205 174.900 0.043 0.000 1.241 45 G CA -0.423 44.689 45.100 0.020 0.000 0.967 45 G HN 1.242 nan 8.290 nan 0.000 0.482 46 C N 0.583 119.909 119.300 0.043 0.000 3.239 46 C HA 0.883 5.341 4.460 -0.003 0.000 0.317 46 C C -1.064 173.950 174.990 0.040 0.000 1.310 46 C CA -1.099 57.956 59.018 0.062 0.000 1.371 46 C CB 0.407 28.179 27.740 0.054 0.000 1.714 46 C HN 0.712 nan 8.230 nan 0.000 0.473 47 L N 1.808 123.065 121.223 0.055 0.000 2.354 47 L HA 0.780 5.118 4.340 -0.003 0.000 0.264 47 L C -0.203 176.658 176.870 -0.016 0.000 1.008 47 L CA -0.682 54.140 54.840 -0.030 0.000 0.819 47 L CB 1.901 43.890 42.059 -0.118 0.000 1.339 47 L HN 0.725 nan 8.230 nan 0.000 0.420 48 M N 2.359 121.881 119.600 -0.129 0.000 2.197 48 M HA 0.502 4.980 4.480 -0.003 0.000 0.301 48 M C -1.382 174.758 176.300 -0.267 0.000 0.987 48 M CA -0.598 54.619 55.300 -0.139 0.000 0.921 48 M CB 2.310 34.825 32.600 -0.142 0.000 1.569 48 M HN 0.172 nan 8.290 nan 0.000 0.431 49 V N 3.692 123.486 119.914 -0.199 0.000 2.417 49 V HA 0.450 4.568 4.120 -0.003 0.000 0.291 49 V C -1.405 174.624 176.094 -0.108 0.000 1.024 49 V CA -0.654 61.480 62.300 -0.277 0.000 0.861 49 V CB 1.630 33.230 31.823 -0.371 0.000 0.985 49 V HN 0.710 nan 8.190 nan 0.000 0.436 50 Y N 4.777 124.882 120.300 -0.325 0.000 2.373 50 Y HA 0.458 5.006 4.550 -0.003 0.000 0.336 50 Y C 0.510 176.281 175.900 -0.215 0.000 0.979 50 Y CA -1.037 56.904 58.100 -0.265 0.000 1.080 50 Y CB 1.271 39.489 38.460 -0.403 0.000 1.190 50 Y HN 0.743 nan 8.280 nan 0.000 0.446 51 N N 4.399 122.638 118.700 -0.769 0.000 2.707 51 N HA -0.313 4.425 4.740 -0.003 0.000 0.253 51 N C -0.141 175.167 175.510 -0.336 0.000 0.998 51 N CA 1.689 54.372 53.050 -0.612 0.000 0.751 51 N CB -1.110 36.847 38.487 -0.883 0.000 0.920 51 N HN 0.844 nan 8.380 nan 0.000 0.539 52 N N -1.263 117.308 118.700 -0.215 0.000 2.776 52 N HA -0.262 4.476 4.740 -0.003 0.000 0.250 52 N C -0.868 174.544 175.510 -0.162 0.000 1.112 52 N CA 1.618 54.531 53.050 -0.228 0.000 0.733 52 N CB -0.865 37.226 38.487 -0.660 0.000 1.097 52 N HN 0.879 nan 8.380 nan 0.000 0.558 53 E N -0.967 119.117 120.200 -0.193 0.000 2.293 53 E HA 0.505 4.854 4.350 -0.003 0.000 0.270 53 E C -0.838 175.553 176.600 -0.348 0.000 0.879 53 E CA -0.862 55.419 56.400 -0.197 0.000 0.756 53 E CB 1.507 31.121 29.700 -0.143 0.000 1.208 53 E HN 0.010 nan 8.360 nan 0.000 0.428 54 V N 5.172 124.875 119.914 -0.351 0.000 2.370 54 V HA 0.041 4.159 4.120 -0.003 0.000 0.257 54 V C 0.743 176.589 176.094 -0.414 0.000 1.064 54 V CA 0.004 62.034 62.300 -0.451 0.000 0.975 54 V CB 0.847 32.446 31.823 -0.375 0.000 1.067 54 V HN 0.701 nan 8.190 nan 0.000 0.485 55 V N 4.444 124.038 119.914 -0.533 0.000 3.650 55 V HA 0.540 4.658 4.120 -0.003 0.000 0.271 55 V C 0.917 176.772 176.094 -0.398 0.000 1.281 55 V CA 1.199 63.050 62.300 -0.749 0.000 1.120 55 V CB 0.263 31.473 31.823 -1.023 0.000 0.856 55 V HN 0.902 nan 8.190 nan 0.000 0.443 56 G N -0.007 108.635 108.800 -0.263 0.000 2.716 56 G HA2 0.463 4.421 3.960 -0.003 0.000 0.299 56 G HA3 0.463 4.421 3.960 -0.003 0.000 0.299 56 G C -1.481 173.359 174.900 -0.101 0.000 1.450 56 G CA -0.669 44.352 45.100 -0.132 0.000 0.968 56 G HN 0.134 nan 8.290 nan 0.000 0.566 57 K N -0.334 120.037 120.400 -0.049 0.000 2.350 57 K HA 0.878 5.196 4.320 -0.003 0.000 0.241 57 K C -0.303 176.297 176.600 0.000 0.000 0.994 57 K CA -0.852 55.419 56.287 -0.027 0.000 0.839 57 K CB 2.869 35.359 32.500 -0.016 0.000 1.244 57 K HN 1.013 nan 8.250 nan 0.000 0.443 58 G N 1.192 109.998 108.800 0.010 0.000 2.633 58 G HA2 0.364 4.322 3.960 -0.003 0.000 0.299 58 G HA3 0.364 4.322 3.960 -0.003 0.000 0.299 58 G C -1.643 173.267 174.900 0.016 0.000 1.501 58 G CA -0.742 44.369 45.100 0.018 0.000 0.887 58 G HN 0.410 nan 8.290 nan 0.000 0.561 59 R N 0.090 120.596 120.500 0.012 0.000 2.873 59 R HA 0.461 4.799 4.340 -0.003 0.000 0.264 59 R C -0.225 176.071 176.300 -0.006 0.000 1.026 59 R CA -1.011 55.087 56.100 -0.004 0.000 1.002 59 R CB 1.209 31.506 30.300 -0.006 0.000 1.174 59 R HN 0.504 nan 8.270 nan 0.000 0.488 60 N N 1.279 119.957 118.700 -0.037 0.000 2.412 60 N HA -0.052 4.686 4.740 -0.003 0.000 0.258 60 N C -0.309 175.196 175.510 -0.009 0.000 1.236 60 N CA 0.761 53.791 53.050 -0.034 0.000 0.882 60 N CB 0.442 38.863 38.487 -0.111 0.000 1.066 60 N HN 0.500 nan 8.380 nan 0.000 0.465 61 E N 1.057 121.272 120.200 0.025 0.000 2.758 61 E HA 0.079 4.427 4.350 -0.003 0.000 0.215 61 E C 0.785 177.412 176.600 0.046 0.000 0.985 61 E CA -0.054 56.364 56.400 0.031 0.000 1.102 61 E CB 0.505 30.225 29.700 0.033 0.000 1.042 61 E HN 0.278 nan 8.360 nan 0.000 0.480 62 V N 1.502 121.452 119.914 0.061 0.000 2.332 62 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 62 V C 1.665 177.799 176.094 0.067 0.000 1.055 62 V CA 1.968 64.316 62.300 0.081 0.000 1.038 62 V CB -0.328 31.563 31.823 0.114 0.000 0.651 62 V HN 0.358 nan 8.190 nan 0.000 0.450 63 N N -0.244 118.494 118.700 0.063 0.000 2.220 63 N HA -0.095 4.643 4.740 -0.003 0.000 0.182 63 N C 1.888 177.426 175.510 0.047 0.000 1.023 63 N CA 1.019 54.106 53.050 0.062 0.000 0.856 63 N CB -0.433 38.098 38.487 0.073 0.000 0.997 63 N HN 0.538 nan 8.380 nan 0.000 0.429 64 Q N -0.183 119.641 119.800 0.041 0.000 2.077 64 Q HA -0.115 4.223 4.340 -0.003 0.000 0.206 64 Q C 1.697 177.715 176.000 0.031 0.000 0.989 64 Q CA 1.832 57.655 55.803 0.033 0.000 0.853 64 Q CB -0.278 28.476 28.738 0.028 0.000 0.907 64 Q HN 0.293 nan 8.270 nan 0.000 0.418 65 T N -0.844 113.730 114.554 0.034 0.000 3.054 65 T HA 0.021 4.369 4.350 -0.003 0.000 0.259 65 T C 0.094 174.813 174.700 0.032 0.000 1.092 65 T CA 0.185 62.304 62.100 0.031 0.000 1.121 65 T CB 0.078 68.965 68.868 0.033 0.000 0.912 65 T HN 0.226 nan 8.240 nan 0.000 0.489 66 K N 1.526 121.949 120.400 0.038 0.000 3.071 66 K HA -0.172 4.147 4.320 -0.003 0.000 0.265 66 K C -0.586 176.036 176.600 0.035 0.000 1.060 66 K CA 0.522 56.831 56.287 0.038 0.000 0.767 66 K CB -1.372 31.146 32.500 0.031 0.000 1.241 66 K HN 0.372 nan 8.250 nan 0.000 0.486 67 N N -0.245 118.479 118.700 0.040 0.000 2.491 67 N HA 0.431 5.169 4.740 -0.003 0.000 0.274 67 N C 0.422 175.961 175.510 0.048 0.000 1.023 67 N CA 0.112 53.183 53.050 0.035 0.000 0.902 67 N CB 1.652 40.155 38.487 0.026 0.000 1.267 67 N HN 0.058 nan 8.380 nan 0.000 0.503 68 A N 2.270 125.117 122.820 0.045 0.000 2.125 68 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 68 A C 1.662 179.268 177.584 0.038 0.000 1.156 68 A CA 2.017 54.093 52.037 0.065 0.000 0.671 68 A CB -0.732 18.299 19.000 0.050 0.000 0.794 68 A HN 0.798 nan 8.150 nan 0.000 0.459 69 T N -3.460 111.087 114.554 -0.013 0.000 3.081 69 T HA 0.115 4.463 4.350 -0.003 0.000 0.255 69 T C 1.027 175.691 174.700 -0.059 0.000 1.113 69 T CA -0.053 61.984 62.100 -0.105 0.000 1.082 69 T CB -0.237 68.584 68.868 -0.077 0.000 0.939 69 T HN 0.381 nan 8.240 nan 0.000 0.506 70 R N 2.182 122.712 120.500 0.050 0.000 4.164 70 R HA 0.202 4.540 4.340 -0.003 0.000 0.195 70 R C -0.263 176.147 176.300 0.184 0.000 1.712 70 R CA -0.146 56.006 56.100 0.086 0.000 1.457 70 R CB -0.343 29.993 30.300 0.060 0.000 1.387 70 R HN 0.654 nan 8.270 nan 0.000 0.785 71 H N -0.318 118.762 119.070 0.016 0.000 2.615 71 H HA 0.057 4.611 4.556 -0.004 0.000 0.363 71 H C 1.332 176.660 175.328 0.001 0.000 1.148 71 H CA -0.215 55.839 56.048 0.010 0.000 1.401 71 H CB 1.497 31.269 29.762 0.017 0.000 1.461 71 H HN 0.474 nan 8.280 nan 0.000 0.588 72 A N 3.358 126.223 122.820 0.076 0.000 1.940 72 A HA -0.307 4.011 4.320 -0.003 0.000 0.221 72 A C 2.040 179.654 177.584 0.050 0.000 1.190 72 A CA 2.223 54.282 52.037 0.038 0.000 0.647 72 A CB -0.430 18.571 19.000 0.003 0.000 0.821 72 A HN 0.813 nan 8.150 nan 0.000 0.457 73 E N -0.664 119.574 120.200 0.064 0.000 2.106 73 E HA -0.128 4.221 4.350 -0.003 0.000 0.192 73 E C 2.083 178.707 176.600 0.040 0.000 0.984 73 E CA 1.428 57.854 56.400 0.043 0.000 0.806 73 E CB -0.269 29.452 29.700 0.034 0.000 0.750 73 E HN 0.556 nan 8.360 nan 0.000 0.458 74 M N 0.098 119.730 119.600 0.052 0.000 2.200 74 M HA -0.060 4.418 4.480 -0.003 0.000 0.265 74 M C 2.232 178.553 176.300 0.036 0.000 1.066 74 M CA 0.865 56.182 55.300 0.028 0.000 1.127 74 M CB -0.519 32.090 32.600 0.015 0.000 1.379 74 M HN 0.045 nan 8.290 nan 0.000 0.420 75 V N 0.954 120.895 119.914 0.045 0.000 2.287 75 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 75 V C 2.783 178.902 176.094 0.042 0.000 1.053 75 V CA 2.043 64.367 62.300 0.040 0.000 1.027 75 V CB -1.377 30.468 31.823 0.037 0.000 0.646 75 V HN 0.481 nan 8.190 nan 0.000 0.447 76 A N -0.138 122.705 122.820 0.040 0.000 1.883 76 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 76 A C 2.189 179.817 177.584 0.074 0.000 1.186 76 A CA 2.114 54.173 52.037 0.037 0.000 0.624 76 A CB -0.614 18.401 19.000 0.024 0.000 0.822 76 A HN 0.509 nan 8.150 nan 0.000 0.444 77 I N -0.224 120.408 120.570 0.104 0.000 2.208 77 I HA -0.272 3.896 4.170 -0.003 0.000 0.245 77 I C 1.950 178.176 176.117 0.182 0.000 1.097 77 I CA 1.644 63.058 61.300 0.190 0.000 1.363 77 I CB -0.493 37.546 38.000 0.065 0.000 1.051 77 I HN 0.247 nan 8.210 nan 0.000 0.413 78 D N 0.399 120.857 120.400 0.097 0.000 2.149 78 D HA -0.195 4.443 4.640 -0.003 0.000 0.198 78 D C 2.271 178.629 176.300 0.096 0.000 0.990 78 D CA 1.152 55.202 54.000 0.083 0.000 0.839 78 D CB -0.169 40.661 40.800 0.051 0.000 0.948 78 D HN 0.388 nan 8.370 nan 0.000 0.460 79 Q N -0.093 119.757 119.800 0.083 0.000 2.079 79 Q HA -0.087 4.251 4.340 -0.003 0.000 0.200 79 Q C 2.338 178.396 176.000 0.097 0.000 0.974 79 Q CA 0.795 56.644 55.803 0.076 0.000 0.840 79 Q CB 0.118 28.882 28.738 0.043 0.000 0.898 79 Q HN 0.185 nan 8.270 nan 0.000 0.430 80 V N 1.300 121.254 119.914 0.067 0.000 2.255 80 V HA -0.291 3.827 4.120 -0.003 0.000 0.247 80 V C 2.292 178.458 176.094 0.121 0.000 1.051 80 V CA 1.641 63.933 62.300 -0.014 0.000 1.018 80 V CB -0.655 30.997 31.823 -0.285 0.000 0.641 80 V HN 0.329 nan 8.190 nan 0.000 0.445 81 L N 0.009 121.379 121.223 0.245 0.000 2.081 81 L HA -0.281 4.057 4.340 -0.003 0.000 0.212 81 L C 2.240 179.195 176.870 0.142 0.000 1.080 81 L CA 2.141 57.114 54.840 0.222 0.000 0.754 81 L CB -0.639 41.532 42.059 0.186 0.000 0.893 81 L HN 0.390 nan 8.230 nan 0.000 0.433 82 D N -1.432 119.045 120.400 0.129 0.000 2.149 82 D HA -0.228 4.410 4.640 -0.003 0.000 0.201 82 D C 1.877 178.238 176.300 0.102 0.000 0.972 82 D CA 0.733 54.789 54.000 0.094 0.000 0.835 82 D CB -0.054 40.795 40.800 0.082 0.000 0.966 82 D HN 0.328 nan 8.370 nan 0.000 0.476 83 W N 0.222 121.496 121.300 -0.044 0.000 2.388 83 W HA -0.175 4.483 4.660 -0.003 0.000 0.294 83 W C 2.131 178.607 176.519 -0.072 0.000 1.212 83 W CA 0.843 58.150 57.345 -0.064 0.000 1.271 83 W CB -0.388 29.015 29.460 -0.096 0.000 1.126 83 W HN 0.037 nan 8.180 nan 0.000 0.535 84 C N 0.331 119.741 119.300 0.184 0.000 2.413 84 C HA -0.192 4.266 4.460 -0.003 0.000 0.276 84 C C 2.695 177.626 174.990 -0.097 0.000 1.236 84 C CA 1.478 60.515 59.018 0.031 0.000 1.735 84 C CB -1.410 26.387 27.740 0.094 0.000 2.031 84 C HN 0.341 nan 8.230 nan 0.000 0.474 85 R N 0.268 120.738 120.500 -0.050 0.000 2.119 85 R HA -0.223 4.115 4.340 -0.003 0.000 0.246 85 R C 2.155 178.375 176.300 -0.133 0.000 1.146 85 R CA 1.893 57.952 56.100 -0.068 0.000 0.962 85 R CB -0.312 29.966 30.300 -0.038 0.000 0.863 85 R HN 0.699 nan 8.270 nan 0.000 0.442 86 Q N -0.876 118.798 119.800 -0.210 0.000 2.402 86 Q HA 0.014 4.352 4.340 -0.003 0.000 0.206 86 Q C 1.826 177.611 176.000 -0.359 0.000 0.919 86 Q CA 1.087 56.740 55.803 -0.250 0.000 0.923 86 Q CB 0.626 29.213 28.738 -0.251 0.000 1.048 86 Q HN 0.312 nan 8.270 nan 0.000 0.515 87 S N -1.190 114.189 115.700 -0.535 0.000 2.524 87 S HA 0.196 4.664 4.470 -0.003 0.000 0.216 87 S C 1.569 175.978 174.600 -0.318 0.000 0.987 87 S CA 0.516 58.354 58.200 -0.604 0.000 0.909 87 S CB 0.482 62.950 63.200 -1.218 0.000 0.781 87 S HN 0.461 nan 8.310 nan 0.000 0.521 88 G N 1.219 109.884 108.800 -0.225 0.000 2.179 88 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.260 88 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.260 88 G C 0.042 174.893 174.900 -0.082 0.000 0.977 88 G CA 0.311 45.337 45.100 -0.122 0.000 0.641 88 G HN 0.529 nan 8.290 nan 0.000 0.533 89 K N 1.198 121.542 120.400 -0.094 0.000 2.154 89 K HA 0.514 4.832 4.320 -0.003 0.000 0.264 89 K C 0.854 177.453 176.600 -0.002 0.000 1.008 89 K CA 0.315 56.589 56.287 -0.021 0.000 0.937 89 K CB 1.425 33.943 32.500 0.029 0.000 1.002 89 K HN 0.579 nan 8.250 nan 0.000 0.469 90 S N 1.045 116.757 115.700 0.019 0.000 2.562 90 S HA 0.219 4.687 4.470 -0.003 0.000 0.275 90 S C -1.894 172.741 174.600 0.057 0.000 1.281 90 S CA -1.179 57.043 58.200 0.037 0.000 1.045 90 S CB 1.356 64.581 63.200 0.041 0.000 0.962 90 S HN 0.230 nan 8.310 nan 0.000 0.503 91 P HA -0.191 nan 4.420 nan 0.000 0.216 91 P C 1.902 179.363 177.300 0.268 0.000 1.157 91 P CA 1.989 65.229 63.100 0.234 0.000 0.880 91 P CB -0.187 31.653 31.700 0.233 0.000 0.791 92 S N -0.411 115.381 115.700 0.154 0.000 2.368 92 S HA -0.226 4.242 4.470 -0.003 0.000 0.225 92 S C 2.103 176.779 174.600 0.125 0.000 1.030 92 S CA 1.370 59.645 58.200 0.126 0.000 0.999 92 S CB -1.270 61.974 63.200 0.074 0.000 0.844 92 S HN 0.209 nan 8.310 nan 0.000 0.459 93 E N 0.414 120.681 120.200 0.112 0.000 2.265 93 E HA -0.090 4.258 4.350 -0.003 0.000 0.196 93 E C 1.554 178.234 176.600 0.133 0.000 0.996 93 E CA 1.203 57.695 56.400 0.154 0.000 0.832 93 E CB 0.008 29.770 29.700 0.103 0.000 0.756 93 E HN 0.557 nan 8.360 nan 0.000 0.491 94 V N -0.387 119.467 119.914 -0.099 0.000 2.490 94 V HA -0.077 4.041 4.120 -0.003 0.000 0.238 94 V C 1.752 177.670 176.094 -0.293 0.000 1.056 94 V CA 0.913 62.887 62.300 -0.544 0.000 1.075 94 V CB -0.622 30.753 31.823 -0.747 0.000 0.746 94 V HN 0.219 nan 8.190 nan 0.000 0.479 95 F N 1.165 121.045 119.950 -0.118 0.000 2.161 95 F HA -0.176 4.349 4.527 -0.003 0.000 0.300 95 F C 2.413 178.164 175.800 -0.081 0.000 1.089 95 F CA 1.799 59.744 58.000 -0.091 0.000 1.282 95 F CB -0.317 38.631 39.000 -0.088 0.000 1.010 95 F HN 0.210 nan 8.300 nan 0.000 0.485 96 E N -1.337 118.902 120.200 0.066 0.000 2.472 96 E HA -0.162 4.186 4.350 -0.003 0.000 0.200 96 E C 0.261 176.607 176.600 -0.423 0.000 1.046 96 E CA 0.833 57.135 56.400 -0.163 0.000 0.871 96 E CB -0.229 29.336 29.700 -0.226 0.000 0.806 96 E HN 0.604 nan 8.360 nan 0.000 0.533 97 H N -1.549 117.609 119.070 0.146 0.000 2.750 97 H HA 0.189 4.743 4.556 -0.003 0.000 0.252 97 H C -0.773 174.664 175.328 0.183 0.000 1.176 97 H CA -0.214 55.943 56.048 0.182 0.000 0.987 97 H CB 0.956 30.859 29.762 0.235 0.000 1.810 97 H HN -0.141 nan 8.280 nan 0.000 0.630 98 T N 1.399 116.045 114.554 0.153 0.000 2.795 98 T HA 0.386 4.734 4.350 -0.003 0.000 0.282 98 T C 0.067 174.771 174.700 0.006 0.000 0.980 98 T CA -0.557 61.576 62.100 0.055 0.000 1.012 98 T CB 1.950 70.757 68.868 -0.100 0.000 0.936 98 T HN -0.048 nan 8.240 nan 0.000 0.457 99 V N 4.415 124.319 119.914 -0.016 0.000 2.427 99 V HA 0.409 4.527 4.120 -0.003 0.000 0.286 99 V C -0.113 175.817 176.094 -0.273 0.000 1.034 99 V CA -0.856 61.349 62.300 -0.158 0.000 0.893 99 V CB 1.440 33.141 31.823 -0.203 0.000 0.982 99 V HN 0.670 nan 8.190 nan 0.000 0.452 100 L N 6.343 127.375 121.223 -0.318 0.000 2.292 100 L HA 0.531 4.870 4.340 -0.003 0.000 0.284 100 L C -1.196 175.450 176.870 -0.374 0.000 1.065 100 L CA 0.127 54.830 54.840 -0.229 0.000 0.806 100 L CB 0.818 42.795 42.059 -0.137 0.000 1.175 100 L HN 0.549 nan 8.230 nan 0.000 0.431 101 Y N 5.076 125.379 120.300 0.004 0.000 2.338 101 Y HA 0.599 5.147 4.550 -0.003 0.000 0.328 101 Y C -0.174 175.765 175.900 0.066 0.000 0.965 101 Y CA -0.907 57.226 58.100 0.054 0.000 1.208 101 Y CB 1.622 40.122 38.460 0.067 0.000 1.132 101 Y HN 0.497 nan 8.280 nan 0.000 0.469 102 V N -0.895 119.143 119.914 0.206 0.000 2.876 102 V HA 0.508 4.626 4.120 -0.003 0.000 0.312 102 V C 0.368 176.572 176.094 0.184 0.000 1.085 102 V CA -0.678 61.716 62.300 0.158 0.000 0.945 102 V CB 1.753 33.635 31.823 0.099 0.000 1.017 102 V HN 0.684 nan 8.190 nan 0.000 0.428 103 T N 2.215 116.844 114.554 0.124 0.000 2.857 103 T HA 0.087 4.435 4.350 -0.003 0.000 0.266 103 T C 0.622 175.387 174.700 0.108 0.000 1.048 103 T CA 1.605 63.775 62.100 0.116 0.000 1.139 103 T CB -0.030 68.874 68.868 0.059 0.000 0.874 103 T HN 0.590 nan 8.240 nan 0.000 0.455 104 V N 1.191 121.131 119.914 0.043 0.000 2.769 104 V HA 0.301 4.419 4.120 -0.003 0.000 0.312 104 V C -0.045 175.949 176.094 -0.167 0.000 1.061 104 V CA -1.524 60.767 62.300 -0.015 0.000 0.931 104 V CB 2.065 33.861 31.823 -0.045 0.000 1.010 104 V HN 0.269 nan 8.190 nan 0.000 0.433 105 E N 4.454 124.406 120.200 -0.413 0.000 2.694 105 E HA -0.027 4.321 4.350 -0.003 0.000 0.250 105 E C -2.292 174.081 176.600 -0.377 0.000 0.963 105 E CA -0.988 54.886 56.400 -0.876 0.000 0.949 105 E CB 0.616 29.832 29.700 -0.807 0.000 0.911 105 E HN 0.351 nan 8.360 nan 0.000 0.500 106 P HA -0.103 nan 4.420 nan 0.000 0.264 106 P C -0.117 177.118 177.300 -0.108 0.000 1.183 106 P CA -0.185 62.850 63.100 -0.109 0.000 0.763 106 P CB 0.177 31.857 31.700 -0.033 0.000 0.807 107 C N 2.862 122.126 119.300 -0.059 0.000 2.640 107 C HA 0.265 4.723 4.460 -0.003 0.000 0.330 107 C C 2.091 176.866 174.990 -0.357 0.000 1.416 107 C CA -0.346 58.559 59.018 -0.188 0.000 2.396 107 C CB -0.978 26.767 27.740 0.009 0.000 2.330 107 C HN 0.592 nan 8.230 nan 0.000 0.704 108 I N 0.628 120.711 120.570 -0.812 0.000 2.208 108 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 108 I C 2.780 178.696 176.117 -0.335 0.000 1.097 108 I CA 2.155 63.092 61.300 -0.606 0.000 1.363 108 I CB -0.431 37.088 38.000 -0.801 0.000 1.051 108 I HN 0.786 nan 8.210 nan 0.000 0.413 109 M N 0.070 119.488 119.600 -0.304 0.000 2.065 109 M HA -0.282 4.196 4.480 -0.003 0.000 0.259 109 M C 2.596 178.843 176.300 -0.089 0.000 1.069 109 M CA 2.121 57.352 55.300 -0.115 0.000 1.110 109 M CB -0.227 32.332 32.600 -0.068 0.000 1.328 109 M HN 0.375 nan 8.290 nan 0.000 0.405 110 C N 0.376 119.635 119.300 -0.068 0.000 2.432 110 C HA -0.084 4.374 4.460 -0.003 0.000 0.277 110 C C 2.988 177.963 174.990 -0.025 0.000 1.249 110 C CA 0.999 59.998 59.018 -0.032 0.000 1.725 110 C CB -1.539 26.217 27.740 0.026 0.000 2.028 110 C HN 0.751 nan 8.230 nan 0.000 0.477 111 A N 0.780 123.602 122.820 0.003 0.000 1.892 111 A HA -0.093 4.225 4.320 -0.003 0.000 0.218 111 A C 2.377 180.028 177.584 0.111 0.000 1.188 111 A CA 2.493 54.606 52.037 0.127 0.000 0.631 111 A CB -1.068 18.000 19.000 0.113 0.000 0.822 111 A HN 0.629 nan 8.150 nan 0.000 0.447 112 A N -0.326 122.503 122.820 0.016 0.000 1.908 112 A HA 0.103 4.421 4.320 -0.003 0.000 0.218 112 A C 2.519 180.096 177.584 -0.011 0.000 1.181 112 A CA 2.335 54.376 52.037 0.006 0.000 0.627 112 A CB -1.050 17.934 19.000 -0.026 0.000 0.818 112 A HN 1.151 nan 8.150 nan 0.000 0.445 113 A N -0.212 122.582 122.820 -0.044 0.000 1.877 113 A HA -0.060 4.258 4.320 -0.003 0.000 0.216 113 A C 2.173 179.685 177.584 -0.120 0.000 1.186 113 A CA 1.527 53.513 52.037 -0.085 0.000 0.620 113 A CB -0.636 18.309 19.000 -0.093 0.000 0.822 113 A HN 0.478 nan 8.150 nan 0.000 0.443 114 L N -1.276 119.865 121.223 -0.136 0.000 2.083 114 L HA -0.189 4.149 4.340 -0.003 0.000 0.209 114 L C 2.881 179.632 176.870 -0.197 0.000 1.083 114 L CA 1.357 56.035 54.840 -0.271 0.000 0.752 114 L CB -0.542 41.191 42.059 -0.542 0.000 0.899 114 L HN 0.391 nan 8.230 nan 0.000 0.433 115 R N 0.130 120.643 120.500 0.022 0.000 2.083 115 R HA -0.174 4.164 4.340 -0.003 0.000 0.237 115 R C 2.315 178.617 176.300 0.003 0.000 1.137 115 R CA 1.427 57.593 56.100 0.110 0.000 0.951 115 R CB -0.415 29.969 30.300 0.139 0.000 0.851 115 R HN 0.323 nan 8.270 nan 0.000 0.434 116 L N -0.062 121.137 121.223 -0.041 0.000 2.093 116 L HA -0.165 4.173 4.340 -0.003 0.000 0.208 116 L C 2.342 179.137 176.870 -0.125 0.000 1.085 116 L CA 0.820 55.618 54.840 -0.071 0.000 0.755 116 L CB -0.231 41.782 42.059 -0.077 0.000 0.904 116 L HN 0.213 nan 8.230 nan 0.000 0.435 117 M N -0.442 119.040 119.600 -0.197 0.000 2.492 117 M HA -0.074 4.404 4.480 -0.003 0.000 0.262 117 M C 0.872 177.074 176.300 -0.164 0.000 1.090 117 M CA 0.901 56.014 55.300 -0.312 0.000 1.110 117 M CB -0.627 31.660 32.600 -0.522 0.000 1.407 117 M HN 0.142 nan 8.290 nan 0.000 0.470 118 K N 0.007 120.349 120.400 -0.097 0.000 3.192 118 K HA -0.175 4.143 4.320 -0.003 0.000 0.278 118 K C -0.527 176.055 176.600 -0.029 0.000 1.164 118 K CA 0.046 56.311 56.287 -0.036 0.000 0.816 118 K CB -2.410 30.080 32.500 -0.017 0.000 1.256 118 K HN 0.240 nan 8.250 nan 0.000 0.497 119 I N 2.270 122.794 120.570 -0.077 0.000 2.668 119 I HA -0.058 4.110 4.170 -0.003 0.000 0.285 119 I C -0.420 175.638 176.117 -0.098 0.000 1.168 119 I CA -1.218 60.032 61.300 -0.083 0.000 1.424 119 I CB 0.447 38.345 38.000 -0.169 0.000 1.377 119 I HN 0.054 nan 8.210 nan 0.000 0.560 120 P HA 0.018 nan 4.420 nan 0.000 0.226 120 P C -0.109 177.252 177.300 0.101 0.000 1.161 120 P CA 0.604 63.740 63.100 0.060 0.000 0.804 120 P CB 0.588 32.314 31.700 0.043 0.000 0.829 121 L N 0.055 121.297 121.223 0.031 0.000 2.476 121 L HA 0.423 4.761 4.340 -0.003 0.000 0.269 121 L C -1.326 175.518 176.870 -0.044 0.000 0.965 121 L CA -0.990 53.874 54.840 0.040 0.000 0.845 121 L CB 2.302 44.367 42.059 0.009 0.000 1.259 121 L HN -0.385 nan 8.230 nan 0.000 0.403 122 V N 5.596 125.548 119.914 0.063 0.000 2.417 122 V HA 0.597 4.715 4.120 -0.003 0.000 0.291 122 V C -0.392 175.728 176.094 0.042 0.000 1.024 122 V CA -0.695 61.626 62.300 0.036 0.000 0.861 122 V CB 1.840 33.790 31.823 0.213 0.000 0.985 122 V HN 0.516 nan 8.190 nan 0.000 0.436 123 V N 6.482 126.359 119.914 -0.062 0.000 2.384 123 V HA 0.570 4.688 4.120 -0.003 0.000 0.287 123 V C -0.622 175.559 176.094 0.146 0.000 1.020 123 V CA -0.483 61.811 62.300 -0.010 0.000 0.850 123 V CB 1.237 33.037 31.823 -0.039 0.000 0.987 123 V HN 0.887 nan 8.190 nan 0.000 0.436 124 Y N 2.675 123.029 120.300 0.090 0.000 2.665 124 Y HA 0.928 5.476 4.550 -0.003 0.000 0.336 124 Y C 0.621 176.606 175.900 0.141 0.000 1.085 124 Y CA -0.348 57.819 58.100 0.111 0.000 1.096 124 Y CB 1.595 40.106 38.460 0.085 0.000 1.301 124 Y HN 0.585 nan 8.280 nan 0.000 0.493 125 G N 0.139 109.221 108.800 0.470 0.000 2.964 125 G HA2 0.215 4.173 3.960 -0.003 0.000 0.191 125 G HA3 0.215 4.173 3.960 -0.003 0.000 0.191 125 G C -0.146 174.948 174.900 0.323 0.000 1.978 125 G CA -0.039 45.244 45.100 0.307 0.000 0.861 125 G HN 1.160 nan 8.290 nan 0.000 0.584 126 C N -0.821 118.627 119.300 0.247 0.000 2.403 126 C HA 0.670 5.128 4.460 -0.003 0.000 0.361 126 C C 0.373 175.507 174.990 0.240 0.000 1.274 126 C CA -1.152 57.988 59.018 0.203 0.000 2.433 126 C CB 0.795 28.603 27.740 0.114 0.000 2.323 126 C HN 0.538 nan 8.230 nan 0.000 0.614 127 Q N 1.673 121.586 119.800 0.188 0.000 2.417 127 Q HA 0.202 4.540 4.340 -0.003 0.000 0.241 127 Q C -0.376 175.664 176.000 0.066 0.000 1.008 127 Q CA 0.281 56.168 55.803 0.140 0.000 0.901 127 Q CB 0.407 29.221 28.738 0.128 0.000 1.259 127 Q HN 0.816 nan 8.270 nan 0.000 0.489 128 N N 1.471 120.184 118.700 0.021 0.000 2.816 128 N HA 0.042 4.780 4.740 -0.003 0.000 0.236 128 N C 0.251 175.811 175.510 0.083 0.000 1.076 128 N CA 0.047 53.125 53.050 0.047 0.000 0.902 128 N CB 0.475 38.960 38.487 -0.003 0.000 1.149 128 N HN 0.450 nan 8.380 nan 0.000 0.506 129 E N 1.301 121.561 120.200 0.100 0.000 2.110 129 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 129 E C 1.145 177.803 176.600 0.098 0.000 0.988 129 E CA 1.058 57.512 56.400 0.089 0.000 0.804 129 E CB 0.382 30.130 29.700 0.081 0.000 0.745 129 E HN 0.535 nan 8.360 nan 0.000 0.458 130 R N -0.725 119.845 120.500 0.117 0.000 2.062 130 R HA -0.039 4.299 4.340 -0.003 0.000 0.229 130 R C 1.172 177.620 176.300 0.246 0.000 1.128 130 R CA 0.847 57.016 56.100 0.115 0.000 0.960 130 R CB 0.108 30.453 30.300 0.074 0.000 0.855 130 R HN 0.076 nan 8.270 nan 0.000 0.432 131 F N 0.259 120.231 119.950 0.037 0.000 2.837 131 F HA 0.384 4.910 4.527 -0.002 0.000 0.328 131 F C 0.116 175.933 175.800 0.027 0.000 1.173 131 F CA -1.304 56.718 58.000 0.038 0.000 1.160 131 F CB 0.411 39.449 39.000 0.063 0.000 1.115 131 F HN -0.103 nan 8.300 nan 0.000 0.512 132 G N 0.558 109.392 108.800 0.056 0.000 2.265 132 G HA2 0.313 4.271 3.960 -0.003 0.000 0.240 132 G HA3 0.313 4.271 3.960 -0.003 0.000 0.240 132 G C 1.012 175.843 174.900 -0.116 0.000 1.270 132 G CA 0.298 45.364 45.100 -0.056 0.000 0.901 132 G HN 0.498 nan 8.290 nan 0.000 0.507 133 G N -0.169 108.539 108.800 -0.154 0.000 3.575 133 G HA2 0.205 4.163 3.960 -0.003 0.000 0.273 133 G HA3 0.205 4.163 3.960 -0.003 0.000 0.273 133 G C 0.657 175.510 174.900 -0.078 0.000 1.053 133 G CA 0.084 45.105 45.100 -0.131 0.000 0.803 133 G HN 0.653 nan 8.290 nan 0.000 0.528 134 C N -0.014 119.252 119.300 -0.056 0.000 3.125 134 C HA 0.647 5.105 4.460 -0.003 0.000 0.284 134 C C 1.828 176.826 174.990 0.013 0.000 1.386 134 C CA 0.132 59.139 59.018 -0.018 0.000 1.763 134 C CB -0.330 27.464 27.740 0.090 0.000 2.377 134 C HN 0.617 nan 8.230 nan 0.000 0.620 135 G N 0.229 109.028 108.800 -0.001 0.000 3.211 135 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.202 135 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.202 135 G C 1.134 176.048 174.900 0.023 0.000 1.035 135 G CA 0.525 45.635 45.100 0.016 0.000 0.846 135 G HN 0.255 nan 8.290 nan 0.000 0.464 136 S N 0.151 115.868 115.700 0.028 0.000 2.335 136 S HA 0.023 4.491 4.470 -0.003 0.000 0.216 136 S C 2.269 176.891 174.600 0.036 0.000 1.032 136 S CA 1.911 60.134 58.200 0.039 0.000 1.000 136 S CB -0.184 63.043 63.200 0.045 0.000 0.928 136 S HN 0.411 nan 8.310 nan 0.000 0.434 137 V N 0.076 120.010 119.914 0.033 0.000 2.788 137 V HA 0.389 4.507 4.120 -0.003 0.000 0.241 137 V C 0.497 176.604 176.094 0.022 0.000 1.083 137 V CA 0.662 62.990 62.300 0.047 0.000 1.103 137 V CB -0.179 31.702 31.823 0.096 0.000 0.800 137 V HN 0.220 nan 8.190 nan 0.000 0.476 138 L N -0.266 120.952 121.223 -0.009 0.000 2.479 138 L HA 0.534 4.872 4.340 -0.003 0.000 0.255 138 L C -0.953 175.892 176.870 -0.043 0.000 1.026 138 L CA -0.472 54.354 54.840 -0.024 0.000 0.842 138 L CB 2.555 44.593 42.059 -0.034 0.000 1.444 138 L HN -0.006 nan 8.230 nan 0.000 0.409 139 N N 1.786 120.457 118.700 -0.048 0.000 2.976 139 N HA 0.230 4.968 4.740 -0.003 0.000 0.255 139 N C 0.520 175.973 175.510 -0.096 0.000 1.312 139 N CA -0.248 52.759 53.050 -0.071 0.000 0.897 139 N CB 0.596 39.046 38.487 -0.062 0.000 1.184 139 N HN 0.480 nan 8.380 nan 0.000 0.497 140 I N 0.899 121.410 120.570 -0.098 0.000 2.394 140 I HA -0.134 4.034 4.170 -0.003 0.000 0.251 140 I C 2.246 178.264 176.117 -0.164 0.000 1.136 140 I CA 0.652 61.898 61.300 -0.089 0.000 1.425 140 I CB -1.365 36.605 38.000 -0.051 0.000 1.079 140 I HN 0.385 nan 8.210 nan 0.000 0.425 141 A N 1.023 123.649 122.820 -0.324 0.000 1.948 141 A HA -0.218 4.100 4.320 -0.003 0.000 0.220 141 A C 2.249 179.494 177.584 -0.565 0.000 1.177 141 A CA 2.486 54.000 52.037 -0.872 0.000 0.636 141 A CB -0.667 17.664 19.000 -1.115 0.000 0.815 141 A HN 0.556 nan 8.150 nan 0.000 0.449 142 S N -1.660 113.857 115.700 -0.304 0.000 2.593 142 S HA 0.638 5.106 4.470 -0.003 0.000 0.236 142 S C 0.523 175.055 174.600 -0.113 0.000 0.991 142 S CA 0.277 58.362 58.200 -0.191 0.000 0.963 142 S CB -0.325 62.785 63.200 -0.150 0.000 0.865 142 S HN 0.890 nan 8.310 nan 0.000 0.488 143 A N 1.703 124.461 122.820 -0.103 0.000 2.440 143 A HA 0.389 4.707 4.320 -0.003 0.000 0.251 143 A C 0.108 177.665 177.584 -0.044 0.000 1.089 143 A CA -0.260 51.740 52.037 -0.062 0.000 0.779 143 A CB -0.068 18.902 19.000 -0.051 0.000 1.022 143 A HN 0.372 nan 8.150 nan 0.000 0.492 144 D N 2.121 122.502 120.400 -0.032 0.000 2.398 144 D HA 0.316 4.954 4.640 -0.003 0.000 0.250 144 D C -0.777 175.513 176.300 -0.015 0.000 1.287 144 D CA 0.561 54.548 54.000 -0.022 0.000 0.992 144 D CB -0.513 40.276 40.800 -0.018 0.000 1.071 144 D HN 0.347 nan 8.370 nan 0.000 0.514 145 L N 5.833 127.049 121.223 -0.012 0.000 2.492 145 L HA 0.287 4.625 4.340 -0.003 0.000 0.258 145 L C -1.518 175.350 176.870 -0.003 0.000 1.028 145 L CA -1.547 53.289 54.840 -0.007 0.000 0.900 145 L CB 2.067 44.121 42.059 -0.007 0.000 1.191 145 L HN 0.195 nan 8.230 nan 0.000 0.459 146 P HA -0.089 nan 4.420 nan 0.000 0.215 146 P C 0.447 177.748 177.300 0.001 0.000 1.157 146 P CA 1.309 64.409 63.100 -0.001 0.000 0.868 146 P CB 0.244 31.943 31.700 -0.001 0.000 0.788 147 N N -1.183 117.517 118.700 0.000 0.000 2.328 147 N HA 0.074 4.812 4.740 -0.003 0.000 0.247 147 N C -0.341 175.168 175.510 -0.001 0.000 1.165 147 N CA 0.352 53.402 53.050 0.000 0.000 0.873 147 N CB 0.454 38.941 38.487 -0.001 0.000 1.125 147 N HN 0.215 nan 8.380 nan 0.000 0.513 148 T N -2.228 112.326 114.554 0.000 0.000 3.009 148 T HA 0.611 4.959 4.350 -0.003 0.000 0.346 148 T C 0.647 175.350 174.700 0.005 0.000 1.092 148 T CA -0.275 61.825 62.100 -0.001 0.000 1.080 148 T CB 1.715 70.581 68.868 -0.003 0.000 1.037 148 T HN 0.269 nan 8.240 nan 0.000 0.487 149 G N 3.084 111.885 108.800 0.001 0.000 2.601 149 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.252 149 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.252 149 G C -0.622 174.292 174.900 0.024 0.000 1.294 149 G CA -0.499 44.606 45.100 0.008 0.000 0.912 149 G HN 0.961 nan 8.290 nan 0.000 0.574 150 R N 0.699 121.227 120.500 0.048 0.000 2.750 150 R HA 0.594 4.932 4.340 -0.003 0.000 0.281 150 R C -2.273 174.093 176.300 0.111 0.000 0.972 150 R CA -1.564 54.573 56.100 0.061 0.000 0.912 150 R CB 2.427 32.760 30.300 0.055 0.000 1.187 150 R HN 0.533 nan 8.270 nan 0.000 0.464 151 P HA 0.130 nan 4.420 nan 0.000 0.274 151 P C -1.175 176.201 177.300 0.127 0.000 1.231 151 P CA -0.007 63.119 63.100 0.044 0.000 0.790 151 P CB 0.493 32.176 31.700 -0.028 0.000 0.951 152 F N -1.382 118.564 119.950 -0.007 0.000 2.640 152 F HA 0.762 5.287 4.527 -0.004 0.000 0.324 152 F C -0.416 175.386 175.800 0.002 0.000 1.077 152 F CA -1.604 56.395 58.000 -0.003 0.000 0.965 152 F CB 0.964 39.962 39.000 -0.003 0.000 1.351 152 F HN 0.090 nan 8.300 nan 0.000 0.487 153 Q N 0.735 120.656 119.800 0.202 0.000 2.235 153 Q HA 0.605 4.943 4.340 -0.003 0.000 0.256 153 Q C -1.516 174.588 176.000 0.175 0.000 0.951 153 Q CA -0.347 55.508 55.803 0.088 0.000 0.890 153 Q CB 1.771 30.550 28.738 0.067 0.000 1.279 153 Q HN 0.905 nan 8.270 nan 0.000 0.444 154 C N 2.913 122.259 119.300 0.077 0.000 2.563 154 C HA 0.627 5.085 4.460 -0.003 0.000 0.314 154 C C -0.484 174.484 174.990 -0.036 0.000 1.199 154 C CA -0.764 58.306 59.018 0.087 0.000 1.564 154 C CB 0.824 28.645 27.740 0.136 0.000 2.173 154 C HN 0.754 nan 8.230 nan 0.000 0.485 155 I N 4.733 125.243 120.570 -0.100 0.000 2.555 155 I HA 0.241 4.409 4.170 -0.003 0.000 0.275 155 I C -2.122 173.807 176.117 -0.313 0.000 1.082 155 I CA -1.295 59.920 61.300 -0.142 0.000 1.167 155 I CB 0.954 38.918 38.000 -0.060 0.000 1.312 155 I HN 0.397 nan 8.210 nan 0.000 0.493 156 P HA 0.231 nan 4.420 nan 0.000 0.274 156 P C 0.785 177.905 177.300 -0.300 0.000 1.256 156 P CA 0.369 62.968 63.100 -0.836 0.000 0.795 156 P CB 1.290 32.527 31.700 -0.770 0.000 1.038 157 G N -0.924 107.772 108.800 -0.173 0.000 2.176 157 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.232 157 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.232 157 G C -0.176 174.734 174.900 0.017 0.000 0.986 157 G CA -0.081 45.001 45.100 -0.030 0.000 0.643 157 G HN 0.615 nan 8.290 nan 0.000 0.522 158 Y N 2.785 123.070 120.300 -0.024 0.000 2.650 158 Y HA 0.393 4.941 4.550 -0.003 0.000 0.342 158 Y C 1.486 177.404 175.900 0.030 0.000 1.110 158 Y CA 0.627 58.733 58.100 0.010 0.000 1.438 158 Y CB 0.021 38.500 38.460 0.033 0.000 1.181 158 Y HN 0.382 nan 8.280 nan 0.000 0.526 159 R N 3.102 123.230 120.500 -0.620 0.000 3.516 159 R HA -0.308 4.031 4.340 -0.003 0.000 0.271 159 R C 1.317 177.543 176.300 -0.123 0.000 1.098 159 R CA 0.397 56.260 56.100 -0.395 0.000 0.732 159 R CB -1.765 28.258 30.300 -0.462 0.000 1.152 159 R HN 0.814 nan 8.270 nan 0.000 0.455 160 A N 0.790 123.575 122.820 -0.059 0.000 1.917 160 A HA -0.268 4.050 4.320 -0.003 0.000 0.219 160 A C 1.978 179.566 177.584 0.007 0.000 1.182 160 A CA 1.876 53.922 52.037 0.015 0.000 0.633 160 A CB -0.229 18.791 19.000 0.034 0.000 0.819 160 A HN 0.625 nan 8.150 nan 0.000 0.448 161 E N -0.543 119.644 120.200 -0.020 0.000 2.038 161 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 161 E C 2.084 178.682 176.600 -0.004 0.000 1.000 161 E CA 1.521 57.916 56.400 -0.009 0.000 0.803 161 E CB -0.219 29.467 29.700 -0.022 0.000 0.750 161 E HN 0.768 nan 8.360 nan 0.000 0.448 162 E N 0.501 120.690 120.200 -0.018 0.000 2.077 162 E HA -0.194 4.154 4.350 -0.003 0.000 0.193 162 E C 2.080 178.685 176.600 0.008 0.000 0.989 162 E CA 0.897 57.294 56.400 -0.006 0.000 0.800 162 E CB -0.139 29.550 29.700 -0.017 0.000 0.746 162 E HN 0.225 nan 8.360 nan 0.000 0.452 163 A N 1.257 124.085 122.820 0.014 0.000 1.883 163 A HA -0.188 4.131 4.320 -0.003 0.000 0.217 163 A C 2.587 180.186 177.584 0.026 0.000 1.186 163 A CA 1.925 53.978 52.037 0.028 0.000 0.624 163 A CB -0.989 18.044 19.000 0.055 0.000 0.822 163 A HN 0.240 nan 8.150 nan 0.000 0.444 164 V N -2.333 117.603 119.914 0.036 0.000 2.515 164 V HA -0.193 3.925 4.120 -0.003 0.000 0.250 164 V C 2.060 178.177 176.094 0.039 0.000 1.058 164 V CA 2.248 64.575 62.300 0.046 0.000 1.064 164 V CB -0.988 30.870 31.823 0.057 0.000 0.675 164 V HN 0.605 nan 8.190 nan 0.000 0.461 165 E N -0.090 120.127 120.200 0.029 0.000 2.118 165 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 165 E C 2.200 178.814 176.600 0.025 0.000 0.992 165 E CA 2.011 58.428 56.400 0.028 0.000 0.804 165 E CB -0.166 29.546 29.700 0.021 0.000 0.741 165 E HN 0.659 nan 8.360 nan 0.000 0.458 166 M N 0.132 119.740 119.600 0.014 0.000 2.099 166 M HA -0.172 4.306 4.480 -0.003 0.000 0.262 166 M C 2.404 178.698 176.300 -0.010 0.000 1.067 166 M CA 1.163 56.466 55.300 0.005 0.000 1.124 166 M CB -0.184 32.411 32.600 -0.009 0.000 1.353 166 M HN 0.184 nan 8.290 nan 0.000 0.410 167 L N -0.007 121.189 121.223 -0.045 0.000 2.042 167 L HA -0.281 4.057 4.340 -0.003 0.000 0.210 167 L C 2.452 179.264 176.870 -0.096 0.000 1.076 167 L CA 1.552 56.315 54.840 -0.130 0.000 0.749 167 L CB -0.433 41.578 42.059 -0.079 0.000 0.893 167 L HN 0.301 nan 8.230 nan 0.000 0.432 168 K N -1.200 119.219 120.400 0.033 0.000 2.057 168 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 168 K C 2.123 178.769 176.600 0.077 0.000 1.049 168 K CA 1.852 58.200 56.287 0.102 0.000 0.931 168 K CB -0.282 32.274 32.500 0.094 0.000 0.714 168 K HN 0.219 nan 8.250 nan 0.000 0.440 169 T N 0.146 114.731 114.554 0.053 0.000 2.788 169 T HA -0.167 4.181 4.350 -0.003 0.000 0.268 169 T C 1.561 176.290 174.700 0.048 0.000 1.044 169 T CA 1.069 63.198 62.100 0.048 0.000 1.139 169 T CB -0.253 68.642 68.868 0.045 0.000 0.867 169 T HN 0.251 nan 8.240 nan 0.000 0.454 170 F N 0.424 120.305 119.950 -0.114 0.000 2.186 170 F HA 0.075 4.600 4.527 -0.004 0.000 0.299 170 F C 1.497 177.239 175.800 -0.096 0.000 1.090 170 F CA 0.963 58.870 58.000 -0.156 0.000 1.307 170 F CB -0.440 38.387 39.000 -0.288 0.000 1.019 170 F HN 0.299 nan 8.300 nan 0.000 0.489 171 Y N 0.538 120.775 120.300 -0.104 0.000 2.578 171 Y HA 0.037 4.587 4.550 -0.001 0.000 0.297 171 Y C 0.558 176.347 175.900 -0.186 0.000 1.176 171 Y CA -0.114 57.861 58.100 -0.208 0.000 1.315 171 Y CB -0.354 38.094 38.460 -0.020 0.000 1.031 171 Y HN -0.073 nan 8.280 nan 0.000 0.524 172 K N 1.602 121.982 120.400 -0.032 0.000 2.535 172 K HA 0.158 4.476 4.320 -0.003 0.000 0.242 172 K C -0.269 176.270 176.600 -0.103 0.000 1.210 172 K CA -0.138 56.123 56.287 -0.043 0.000 1.178 172 K CB 0.307 32.801 32.500 -0.011 0.000 1.778 172 K HN 0.166 nan 8.250 nan 0.000 0.372 173 Q N 0.000 119.707 119.800 -0.155 0.000 2.315 173 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 173 Q CA 0.000 55.708 55.803 -0.159 0.000 1.022 173 Q CB 0.000 28.614 28.738 -0.206 0.000 1.108 173 Q HN 0.000 nan 8.270 nan 0.000 0.481