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 3ae1_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.706 174.700 0.010 0.000 1.109 6 T CA 0.000 62.106 62.100 0.011 0.000 1.349 6 T CB 0.000 68.876 68.868 0.013 0.000 0.612 7 T N 1.965 116.527 114.554 0.012 0.000 2.847 7 T HA 0.686 5.035 4.350 -0.001 0.000 0.279 7 T C 1.929 176.637 174.700 0.012 0.000 0.984 7 T CA 0.025 62.131 62.100 0.011 0.000 0.988 7 T CB 1.012 69.888 68.868 0.012 0.000 1.040 7 T HN 0.969 nan 8.240 nan 0.000 0.528 8 A N 0.751 123.576 122.820 0.008 0.000 1.940 8 A HA -0.068 4.251 4.320 -0.001 0.000 0.219 8 A C 2.348 179.943 177.584 0.019 0.000 1.176 8 A CA 1.822 53.862 52.037 0.005 0.000 0.631 8 A CB -0.899 18.100 19.000 -0.002 0.000 0.814 8 A HN 0.947 nan 8.150 nan 0.000 0.446 9 K N -0.347 120.068 120.400 0.026 0.000 2.097 9 K HA -0.145 4.175 4.320 -0.001 0.000 0.205 9 K C 1.853 178.487 176.600 0.056 0.000 1.050 9 K CA 1.522 57.834 56.287 0.041 0.000 0.938 9 K CB -0.141 32.378 32.500 0.033 0.000 0.718 9 K HN 0.621 nan 8.250 nan 0.000 0.442 10 E N 0.365 120.591 120.200 0.044 0.000 2.150 10 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 10 E C 1.809 178.446 176.600 0.061 0.000 0.985 10 E CA 1.124 57.554 56.400 0.049 0.000 0.814 10 E CB 0.146 29.866 29.700 0.035 0.000 0.752 10 E HN 0.369 nan 8.360 nan 0.000 0.466 11 E N 0.259 120.489 120.200 0.051 0.000 2.047 11 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 11 E C 2.033 178.687 176.600 0.090 0.000 0.987 11 E CA 1.051 57.483 56.400 0.053 0.000 0.799 11 E CB -0.018 29.694 29.700 0.020 0.000 0.752 11 E HN 0.248 nan 8.360 nan 0.000 0.449 12 M N 0.532 120.189 119.600 0.094 0.000 2.213 12 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 12 M C 2.259 178.755 176.300 0.326 0.000 1.062 12 M CA 1.052 56.453 55.300 0.168 0.000 1.105 12 M CB -0.012 32.687 32.600 0.165 0.000 1.385 12 M HN -0.002 nan 8.290 nan 0.000 0.417 13 E N 0.729 121.068 120.200 0.231 0.000 2.110 13 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 13 E C 2.009 178.731 176.600 0.203 0.000 0.988 13 E CA 1.269 57.801 56.400 0.221 0.000 0.804 13 E CB 0.056 29.834 29.700 0.130 0.000 0.745 13 E HN 0.508 nan 8.360 nan 0.000 0.458 14 R N -0.789 119.802 120.500 0.152 0.000 2.119 14 R HA -0.053 4.287 4.340 -0.001 0.000 0.222 14 R C 2.303 178.657 176.300 0.091 0.000 1.088 14 R CA 0.748 56.910 56.100 0.103 0.000 0.984 14 R CB -0.337 30.006 30.300 0.071 0.000 0.884 14 R HN 0.139 nan 8.270 nan 0.000 0.447 15 F N 0.093 120.010 119.950 -0.054 0.000 2.102 15 F HA -0.220 4.307 4.527 -0.001 0.000 0.298 15 F C 1.424 177.085 175.800 -0.232 0.000 1.105 15 F CA 1.504 59.381 58.000 -0.204 0.000 1.239 15 F CB -0.196 38.590 39.000 -0.356 0.000 0.991 15 F HN -0.028 nan 8.300 nan 0.000 0.474 16 W N 0.840 122.173 121.300 0.055 0.000 2.436 16 W HA -0.011 4.649 4.660 -0.000 0.000 0.284 16 W C 2.270 178.732 176.519 -0.094 0.000 1.225 16 W CA 1.208 58.522 57.345 -0.052 0.000 1.271 16 W CB -0.724 28.793 29.460 0.094 0.000 1.114 16 W HN -0.002 nan 8.180 nan 0.000 0.559 17 N N 0.226 119.016 118.700 0.151 0.000 2.331 17 N HA -0.153 4.586 4.740 -0.001 0.000 0.180 17 N C 1.799 177.305 175.510 -0.006 0.000 1.019 17 N CA 0.762 53.855 53.050 0.071 0.000 0.881 17 N CB -0.159 38.369 38.487 0.069 0.000 0.972 17 N HN 0.099 nan 8.380 nan 0.000 0.435 18 K N 1.033 121.388 120.400 -0.075 0.000 2.076 18 K HA -0.009 4.310 4.320 -0.001 0.000 0.204 18 K C 1.291 177.796 176.600 -0.158 0.000 1.051 18 K CA 0.921 57.139 56.287 -0.116 0.000 0.949 18 K CB 0.192 32.604 32.500 -0.146 0.000 0.726 18 K HN 0.170 nan 8.250 nan 0.000 0.443 19 N N 0.795 119.335 118.700 -0.267 0.000 2.251 19 N HA -0.045 4.694 4.740 -0.001 0.000 0.181 19 N C 2.009 177.457 175.510 -0.102 0.000 1.019 19 N CA 0.645 53.537 53.050 -0.263 0.000 0.862 19 N CB -0.033 38.136 38.487 -0.530 0.000 0.992 19 N HN 0.119 nan 8.380 nan 0.000 0.429 20 L N 0.497 121.708 121.223 -0.019 0.000 2.083 20 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 20 L C 2.003 178.882 176.870 0.015 0.000 1.083 20 L CA 1.121 55.987 54.840 0.044 0.000 0.752 20 L CB -0.458 41.663 42.059 0.103 0.000 0.899 20 L HN 0.177 nan 8.230 nan 0.000 0.433 21 G N -1.099 107.700 108.800 -0.001 0.000 3.262 21 G HA2 0.063 4.022 3.960 -0.001 0.000 0.228 21 G HA3 0.063 4.022 3.960 -0.001 0.000 0.228 21 G C 0.498 175.388 174.900 -0.016 0.000 1.197 21 G CA 0.477 45.575 45.100 -0.004 0.000 0.819 21 G HN 0.391 nan 8.290 nan 0.000 0.531 22 S N -0.923 114.761 115.700 -0.027 0.000 2.759 22 S HA 0.326 4.796 4.470 -0.001 0.000 0.310 22 S C 0.474 175.062 174.600 -0.020 0.000 1.123 22 S CA -0.432 57.749 58.200 -0.031 0.000 0.959 22 S CB 1.308 64.475 63.200 -0.055 0.000 1.172 22 S HN 0.293 nan 8.310 nan 0.000 0.539 23 N N -0.867 117.822 118.700 -0.018 0.000 2.273 23 N HA 0.182 4.921 4.740 -0.001 0.000 0.231 23 N C -0.210 175.294 175.510 -0.010 0.000 1.134 23 N CA -0.769 52.275 53.050 -0.009 0.000 0.856 23 N CB 0.114 38.598 38.487 -0.005 0.000 1.068 23 N HN 0.329 nan 8.380 nan 0.000 0.510 24 R N 1.976 122.463 120.500 -0.022 0.000 2.442 24 R HA 0.208 4.548 4.340 -0.001 0.000 0.291 24 R C -2.022 174.275 176.300 -0.005 0.000 1.069 24 R CA -1.150 54.937 56.100 -0.022 0.000 1.022 24 R CB 0.274 30.545 30.300 -0.048 0.000 0.976 24 R HN 0.318 nan 8.270 nan 0.000 0.443 25 P HA 0.174 nan 4.420 nan 0.000 0.288 25 P C -0.614 176.708 177.300 0.037 0.000 1.267 25 P CA -0.532 62.583 63.100 0.025 0.000 0.815 25 P CB 0.910 32.626 31.700 0.026 0.000 0.989 26 L N 1.950 123.209 121.223 0.061 0.000 2.410 26 L HA 0.106 4.445 4.340 -0.001 0.000 0.273 26 L C 1.078 178.011 176.870 0.105 0.000 1.152 26 L CA -0.218 54.674 54.840 0.086 0.000 0.855 26 L CB 0.478 42.609 42.059 0.120 0.000 1.129 26 L HN 0.537 nan 8.230 nan 0.000 0.463 27 S N 4.484 120.246 115.700 0.103 0.000 2.549 27 S HA 0.273 4.743 4.470 -0.001 0.000 0.283 27 S C -2.167 172.542 174.600 0.182 0.000 1.320 27 S CA -1.370 56.895 58.200 0.107 0.000 1.058 27 S CB 0.251 63.502 63.200 0.086 0.000 0.882 27 S HN 0.398 nan 8.310 nan 0.000 0.498 28 P HA 0.124 nan 4.420 nan 0.000 0.267 28 P C 0.245 177.616 177.300 0.118 0.000 1.200 28 P CA -0.032 63.099 63.100 0.051 0.000 0.772 28 P CB 0.426 32.123 31.700 -0.005 0.000 0.855 29 H N 1.948 121.050 119.070 0.055 0.000 2.534 29 H HA 0.100 4.656 4.556 -0.001 0.000 0.201 29 H C 1.724 177.078 175.328 0.042 0.000 1.042 29 H CA 0.207 56.280 56.048 0.042 0.000 1.315 29 H CB -0.971 28.797 29.762 0.011 0.000 1.268 29 H HN 0.175 nan 8.280 nan 0.000 0.474 30 I N 2.077 122.631 120.570 -0.026 0.000 2.226 30 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 30 I C 2.296 178.456 176.117 0.073 0.000 1.100 30 I CA 1.857 63.185 61.300 0.047 0.000 1.374 30 I CB -1.405 36.693 38.000 0.162 0.000 1.057 30 I HN 0.209 nan 8.210 nan 0.000 0.413 31 T N 2.094 116.633 114.554 -0.025 0.000 2.721 31 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 31 T C 1.730 176.462 174.700 0.054 0.000 1.038 31 T CA 2.435 64.547 62.100 0.019 0.000 1.145 31 T CB -0.606 68.233 68.868 -0.049 0.000 0.858 31 T HN 0.645 nan 8.240 nan 0.000 0.459 32 I N -3.818 116.773 120.570 0.036 0.000 4.139 32 I HA 0.386 4.556 4.170 -0.001 0.000 0.320 32 I C 0.614 176.730 176.117 -0.001 0.000 1.290 32 I CA -0.795 60.522 61.300 0.027 0.000 1.253 32 I CB -0.393 37.618 38.000 0.018 0.000 1.122 32 I HN -0.052 nan 8.210 nan 0.000 0.421 33 Y N 3.728 123.953 120.300 -0.125 0.000 2.526 33 Y HA 0.240 4.790 4.550 -0.001 0.000 0.330 33 Y C 0.972 176.693 175.900 -0.298 0.000 1.156 33 Y CA -0.238 57.731 58.100 -0.218 0.000 1.419 33 Y CB 0.426 38.707 38.460 -0.299 0.000 1.250 33 Y HN 0.120 nan 8.280 nan 0.000 0.540 34 R N 6.121 126.335 120.500 -0.477 0.000 2.404 34 R HA -0.004 4.335 4.340 -0.001 0.000 0.315 34 R C -1.267 174.994 176.300 -0.064 0.000 1.032 34 R CA -0.184 55.787 56.100 -0.214 0.000 0.992 34 R CB 0.152 30.303 30.300 -0.248 0.000 0.959 34 R HN 0.721 nan 8.270 nan 0.000 0.428 35 W N 3.593 124.952 121.300 0.100 0.000 2.253 35 W HA 0.085 4.745 4.660 -0.000 0.000 0.322 35 W C 0.472 177.048 176.519 0.096 0.000 1.342 35 W CA 0.053 57.472 57.345 0.124 0.000 1.218 35 W CB 0.976 30.494 29.460 0.097 0.000 1.205 35 W HN 0.544 nan 8.180 nan 0.000 0.551 36 S N 2.507 118.419 115.700 0.353 0.000 2.638 36 S HA 0.384 4.854 4.470 -0.001 0.000 0.302 36 S C 0.228 174.975 174.600 0.246 0.000 1.096 36 S CA -0.960 57.381 58.200 0.235 0.000 0.953 36 S CB 1.696 64.991 63.200 0.159 0.000 1.107 36 S HN 0.520 nan 8.310 nan 0.000 0.503 37 L N 1.445 122.776 121.223 0.180 0.000 1.989 37 L HA 0.129 4.468 4.340 -0.001 0.000 0.211 37 L C -1.161 175.822 176.870 0.189 0.000 1.071 37 L CA 2.003 56.946 54.840 0.171 0.000 0.749 37 L CB -1.614 40.525 42.059 0.133 0.000 0.890 37 L HN 0.544 nan 8.230 nan 0.000 0.431 38 P HA -0.183 nan 4.420 nan 0.000 0.218 38 P C 2.022 179.434 177.300 0.187 0.000 1.148 38 P CA 1.644 64.840 63.100 0.160 0.000 0.822 38 P CB -0.154 31.599 31.700 0.089 0.000 0.784 39 M N -0.898 118.824 119.600 0.203 0.000 2.077 39 M HA -0.108 4.372 4.480 -0.001 0.000 0.261 39 M C 2.009 178.530 176.300 0.368 0.000 1.070 39 M CA 2.008 57.459 55.300 0.251 0.000 1.125 39 M CB -0.538 32.207 32.600 0.241 0.000 1.339 39 M HN -0.105 nan 8.290 nan 0.000 0.409 40 A N 0.276 123.331 122.820 0.391 0.000 1.940 40 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 40 A C 1.998 179.729 177.584 0.245 0.000 1.176 40 A CA 1.749 53.961 52.037 0.292 0.000 0.631 40 A CB -0.711 18.401 19.000 0.186 0.000 0.814 40 A HN 0.604 nan 8.150 nan 0.000 0.446 41 M N -1.088 118.681 119.600 0.281 0.000 2.374 41 M HA -0.079 4.400 4.480 -0.001 0.000 0.264 41 M C 2.391 178.934 176.300 0.405 0.000 1.067 41 M CA 1.233 56.750 55.300 0.362 0.000 1.103 41 M CB -0.163 32.638 32.600 0.335 0.000 1.402 41 M HN 0.511 nan 8.290 nan 0.000 0.444 42 S N 1.103 117.009 115.700 0.344 0.000 2.357 42 S HA -0.061 4.409 4.470 -0.001 0.000 0.221 42 S C 1.682 176.486 174.600 0.339 0.000 1.031 42 S CA 1.003 59.417 58.200 0.356 0.000 0.982 42 S CB -0.211 63.157 63.200 0.280 0.000 0.853 42 S HN 0.451 nan 8.310 nan 0.000 0.458 43 I N 0.850 121.589 120.570 0.283 0.000 2.264 43 I HA -0.181 3.988 4.170 -0.001 0.000 0.248 43 I C 2.447 178.677 176.117 0.188 0.000 1.111 43 I CA 0.815 62.249 61.300 0.224 0.000 1.382 43 I CB -1.037 37.079 38.000 0.193 0.000 1.060 43 I HN 0.329 nan 8.210 nan 0.000 0.418 44 C N 0.477 119.883 119.300 0.177 0.000 2.413 44 C HA -0.206 4.253 4.460 -0.001 0.000 0.277 44 C C 2.859 177.977 174.990 0.213 0.000 1.265 44 C CA 1.465 60.520 59.018 0.061 0.000 1.752 44 C CB -1.492 26.161 27.740 -0.146 0.000 1.998 44 C HN 0.575 nan 8.230 nan 0.000 0.489 45 H N 0.189 119.472 119.070 0.355 0.000 2.389 45 H HA -0.058 4.498 4.556 -0.001 0.000 0.299 45 H C 2.584 178.082 175.328 0.283 0.000 1.081 45 H CA 1.447 57.720 56.048 0.374 0.000 1.345 45 H CB -0.047 29.894 29.762 0.298 0.000 1.393 45 H HN 0.241 nan 8.280 nan 0.000 0.520 46 R N -0.406 120.291 120.500 0.327 0.000 2.073 46 R HA -0.062 4.278 4.340 -0.001 0.000 0.229 46 R C 2.458 178.824 176.300 0.110 0.000 1.120 46 R CA 0.975 57.198 56.100 0.205 0.000 0.967 46 R CB -0.517 29.886 30.300 0.172 0.000 0.862 46 R HN 0.495 nan 8.270 nan 0.000 0.436 47 G N 0.287 109.141 108.800 0.090 0.000 2.433 47 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.216 47 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.216 47 G C 1.501 176.395 174.900 -0.011 0.000 1.186 47 G CA 1.563 46.680 45.100 0.028 0.000 0.779 47 G HN 0.473 nan 8.290 nan 0.000 0.543 48 T N -0.856 113.694 114.554 -0.007 0.000 2.833 48 T HA 0.051 4.401 4.350 -0.001 0.000 0.269 48 T C 2.429 177.002 174.700 -0.212 0.000 1.054 48 T CA 1.601 63.665 62.100 -0.061 0.000 1.135 48 T CB -0.632 68.257 68.868 0.035 0.000 0.869 48 T HN 0.271 nan 8.240 nan 0.000 0.466 49 G N 1.499 110.179 108.800 -0.200 0.000 2.418 49 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.217 49 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.217 49 G C 1.533 176.318 174.900 -0.192 0.000 1.158 49 G CA 0.739 45.627 45.100 -0.353 0.000 0.771 49 G HN 0.564 nan 8.290 nan 0.000 0.545 50 I N 1.240 121.759 120.570 -0.085 0.000 2.286 50 I HA -0.087 4.082 4.170 -0.001 0.000 0.245 50 I C 3.248 179.325 176.117 -0.067 0.000 1.104 50 I CA 0.847 62.115 61.300 -0.054 0.000 1.397 50 I CB -0.124 37.867 38.000 -0.015 0.000 1.072 50 I HN 0.234 nan 8.210 nan 0.000 0.417 51 A N 0.633 123.408 122.820 -0.076 0.000 1.902 51 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 51 A C 2.118 179.648 177.584 -0.089 0.000 1.181 51 A CA 1.432 53.428 52.037 -0.067 0.000 0.623 51 A CB -0.608 18.357 19.000 -0.058 0.000 0.818 51 A HN 0.275 nan 8.150 nan 0.000 0.443 52 L N -0.151 120.985 121.223 -0.144 0.000 2.056 52 L HA -0.058 4.281 4.340 -0.001 0.000 0.207 52 L C 2.738 179.532 176.870 -0.127 0.000 1.078 52 L CA 2.035 56.777 54.840 -0.163 0.000 0.749 52 L CB -0.999 40.903 42.059 -0.263 0.000 0.901 52 L HN 0.300 nan 8.230 nan 0.000 0.433 53 S N -0.561 115.067 115.700 -0.120 0.000 2.402 53 S HA -0.124 4.346 4.470 -0.001 0.000 0.229 53 S C 2.114 176.687 174.600 -0.045 0.000 1.021 53 S CA 0.995 59.149 58.200 -0.077 0.000 0.974 53 S CB -0.297 62.863 63.200 -0.067 0.000 0.800 53 S HN 0.492 nan 8.310 nan 0.000 0.484 54 A N 1.204 123.999 122.820 -0.042 0.000 2.015 54 A HA 0.140 4.460 4.320 -0.001 0.000 0.219 54 A C 2.199 179.778 177.584 -0.009 0.000 1.163 54 A CA 1.527 53.552 52.037 -0.020 0.000 0.646 54 A CB -1.044 17.945 19.000 -0.019 0.000 0.806 54 A HN 0.511 nan 8.150 nan 0.000 0.448 55 G N -0.589 108.196 108.800 -0.025 0.000 2.404 55 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.214 55 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.214 55 G C 1.474 176.384 174.900 0.017 0.000 1.189 55 G CA 1.089 46.181 45.100 -0.013 0.000 0.789 55 G HN 0.270 nan 8.290 nan 0.000 0.533 56 V N 1.298 121.204 119.914 -0.013 0.000 2.343 56 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 56 V C 3.113 179.250 176.094 0.072 0.000 1.051 56 V CA 2.216 64.526 62.300 0.017 0.000 1.036 56 V CB -0.461 31.344 31.823 -0.030 0.000 0.654 56 V HN 0.338 nan 8.190 nan 0.000 0.451 57 S N -0.053 115.668 115.700 0.034 0.000 2.383 57 S HA -0.090 4.379 4.470 -0.001 0.000 0.227 57 S C 1.847 176.470 174.600 0.039 0.000 1.026 57 S CA 1.084 59.301 58.200 0.029 0.000 0.981 57 S CB -0.283 62.922 63.200 0.008 0.000 0.818 57 S HN 0.328 nan 8.310 nan 0.000 0.472 58 L N 0.345 121.600 121.223 0.053 0.000 2.093 58 L HA 0.085 4.425 4.340 -0.001 0.000 0.208 58 L C 1.893 178.807 176.870 0.073 0.000 1.085 58 L CA 1.413 56.285 54.840 0.052 0.000 0.755 58 L CB -0.967 41.125 42.059 0.056 0.000 0.904 58 L HN 0.294 nan 8.230 nan 0.000 0.435 59 F N -0.153 119.776 119.950 -0.034 0.000 2.259 59 F HA -0.022 4.504 4.527 -0.001 0.000 0.298 59 F C 2.135 177.905 175.800 -0.051 0.000 1.088 59 F CA 1.301 59.276 58.000 -0.041 0.000 1.358 59 F CB -0.373 38.597 39.000 -0.049 0.000 1.040 59 F HN 0.065 nan 8.300 nan 0.000 0.505 60 G N -0.034 108.784 108.800 0.030 0.000 2.395 60 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.214 60 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.214 60 G C 1.470 176.314 174.900 -0.094 0.000 1.177 60 G CA 0.632 45.703 45.100 -0.048 0.000 0.794 60 G HN 0.284 nan 8.290 nan 0.000 0.532 61 L N 2.008 123.197 121.223 -0.057 0.000 2.141 61 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 61 L C 3.131 179.954 176.870 -0.079 0.000 1.094 61 L CA 1.866 56.674 54.840 -0.054 0.000 0.763 61 L CB -0.276 41.766 42.059 -0.027 0.000 0.908 61 L HN 0.376 nan 8.230 nan 0.000 0.437 62 S N -1.299 114.332 115.700 -0.116 0.000 2.453 62 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 62 S C 2.029 176.511 174.600 -0.195 0.000 1.005 62 S CA 0.580 58.695 58.200 -0.143 0.000 0.949 62 S CB -0.470 62.634 63.200 -0.160 0.000 0.774 62 S HN 0.299 nan 8.310 nan 0.000 0.510 63 A N 1.049 123.723 122.820 -0.242 0.000 2.119 63 A HA 0.373 4.693 4.320 -0.001 0.000 0.217 63 A C 2.017 179.532 177.584 -0.115 0.000 1.153 63 A CA 0.670 52.576 52.037 -0.218 0.000 0.692 63 A CB -0.442 18.400 19.000 -0.263 0.000 0.799 63 A HN 0.549 nan 8.150 nan 0.000 0.458 64 L N -1.916 119.254 121.223 -0.089 0.000 2.537 64 L HA 0.244 4.584 4.340 -0.001 0.000 0.224 64 L C 1.781 178.630 176.870 -0.036 0.000 1.065 64 L CA 0.269 55.078 54.840 -0.052 0.000 0.860 64 L CB 0.133 42.166 42.059 -0.044 0.000 1.086 64 L HN 0.259 nan 8.230 nan 0.000 0.482 65 L N -0.666 120.533 121.223 -0.039 0.000 2.638 65 L HA 0.244 4.584 4.340 -0.001 0.000 0.232 65 L C 0.160 177.026 176.870 -0.006 0.000 1.099 65 L CA 0.031 54.859 54.840 -0.020 0.000 0.883 65 L CB 0.591 42.638 42.059 -0.019 0.000 1.136 65 L HN 0.060 nan 8.230 nan 0.000 0.492 66 L N 1.577 122.796 121.223 -0.007 0.000 2.329 66 L HA 0.449 4.788 4.340 -0.001 0.000 0.279 66 L C -2.068 174.850 176.870 0.079 0.000 1.014 66 L CA -1.836 53.030 54.840 0.043 0.000 0.814 66 L CB 1.596 43.692 42.059 0.062 0.000 1.257 66 L HN -0.149 nan 8.230 nan 0.000 0.424 67 P HA 0.356 nan 4.420 nan 0.000 0.274 67 P C -0.106 177.267 177.300 0.122 0.000 1.231 67 P CA 0.139 63.281 63.100 0.071 0.000 0.790 67 P CB 1.248 32.964 31.700 0.026 0.000 0.951 68 G N 1.643 110.495 108.800 0.087 0.000 2.705 68 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.686 68 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.686 68 G C -0.375 174.647 174.900 0.203 0.000 1.285 68 G CA -0.571 44.575 45.100 0.077 0.000 0.800 68 G HN 0.979 nan 8.290 nan 0.000 0.611 69 N N -0.093 118.697 118.700 0.151 0.000 2.379 69 N HA 0.467 5.207 4.740 -0.001 0.000 0.260 69 N C 1.250 176.958 175.510 0.330 0.000 1.254 69 N CA -0.204 52.961 53.050 0.192 0.000 0.958 69 N CB 0.604 39.165 38.487 0.124 0.000 1.208 69 N HN 0.649 nan 8.380 nan 0.000 0.532 70 F N 0.003 120.021 119.950 0.113 0.000 2.186 70 F HA -0.077 4.450 4.527 -0.001 0.000 0.299 70 F C 2.392 178.273 175.800 0.135 0.000 1.090 70 F CA 1.507 59.572 58.000 0.108 0.000 1.307 70 F CB -0.106 38.924 39.000 0.049 0.000 1.019 70 F HN 0.741 nan 8.300 nan 0.000 0.489 71 E N 0.025 120.296 120.200 0.118 0.000 2.085 71 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 71 E C 2.223 178.783 176.600 -0.067 0.000 0.994 71 E CA 1.816 58.221 56.400 0.008 0.000 0.801 71 E CB -0.250 29.491 29.700 0.067 0.000 0.743 71 E HN 0.526 nan 8.360 nan 0.000 0.453 72 S N -0.913 114.765 115.700 -0.036 0.000 2.428 72 S HA -0.135 4.335 4.470 -0.001 0.000 0.230 72 S C 1.683 176.180 174.600 -0.171 0.000 1.014 72 S CA 1.091 59.233 58.200 -0.097 0.000 0.957 72 S CB -0.499 62.639 63.200 -0.105 0.000 0.784 72 S HN 0.387 nan 8.310 nan 0.000 0.499 73 H N 1.070 120.036 119.070 -0.173 0.000 2.457 73 H HA 0.274 4.830 4.556 -0.001 0.000 0.294 73 H C 1.836 177.016 175.328 -0.247 0.000 1.064 73 H CA 1.392 57.323 56.048 -0.194 0.000 1.330 73 H CB -0.180 29.464 29.762 -0.196 0.000 1.395 73 H HN 0.290 nan 8.280 nan 0.000 0.541 74 L N 0.201 121.276 121.223 -0.245 0.000 2.217 74 L HA -0.101 4.238 4.340 -0.001 0.000 0.211 74 L C 2.008 178.811 176.870 -0.112 0.000 1.107 74 L CA 0.688 55.398 54.840 -0.218 0.000 0.783 74 L CB -0.036 41.857 42.059 -0.277 0.000 0.919 74 L HN 0.304 nan 8.230 nan 0.000 0.442 75 E N 0.088 120.226 120.200 -0.103 0.000 2.204 75 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 75 E C 2.203 178.765 176.600 -0.063 0.000 0.989 75 E CA 0.962 57.319 56.400 -0.072 0.000 0.824 75 E CB -0.021 29.637 29.700 -0.071 0.000 0.756 75 E HN 0.359 nan 8.360 nan 0.000 0.477 76 L N -0.026 121.152 121.223 -0.074 0.000 2.093 76 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 76 L C 2.389 179.241 176.870 -0.029 0.000 1.085 76 L CA 0.817 55.625 54.840 -0.054 0.000 0.755 76 L CB -0.450 41.574 42.059 -0.059 0.000 0.904 76 L HN -0.044 nan 8.230 nan 0.000 0.435 77 V N -0.868 119.029 119.914 -0.029 0.000 2.427 77 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 77 V C 2.371 178.459 176.094 -0.011 0.000 1.051 77 V CA 1.505 63.797 62.300 -0.013 0.000 1.048 77 V CB -0.587 31.229 31.823 -0.013 0.000 0.666 77 V HN 0.410 nan 8.190 nan 0.000 0.456 78 K N 0.130 120.518 120.400 -0.020 0.000 2.148 78 K HA -0.090 4.229 4.320 -0.001 0.000 0.204 78 K C 2.448 179.041 176.600 -0.012 0.000 1.050 78 K CA 1.416 57.695 56.287 -0.014 0.000 0.942 78 K CB -0.243 32.246 32.500 -0.019 0.000 0.724 78 K HN 0.368 nan 8.250 nan 0.000 0.446 79 S N 1.348 117.037 115.700 -0.018 0.000 2.353 79 S HA -0.077 4.392 4.470 -0.001 0.000 0.222 79 S C 0.780 175.374 174.600 -0.009 0.000 1.035 79 S CA 0.833 59.023 58.200 -0.016 0.000 1.025 79 S CB -0.157 63.029 63.200 -0.023 0.000 0.902 79 S HN 0.176 nan 8.310 nan 0.000 0.440 80 L N 3.422 124.641 121.223 -0.006 0.000 2.456 80 L HA 0.146 4.485 4.340 -0.001 0.000 0.277 80 L C 0.702 177.574 176.870 0.002 0.000 1.124 80 L CA -0.860 53.979 54.840 -0.001 0.000 0.880 80 L CB -0.403 41.657 42.059 0.002 0.000 1.192 80 L HN 0.456 nan 8.230 nan 0.000 0.463 81 C N 3.777 123.078 119.300 0.002 0.000 1.912 81 C HA -0.023 4.437 4.460 -0.001 0.000 0.414 81 C C 1.030 176.025 174.990 0.009 0.000 1.545 81 C CA -1.240 57.781 59.018 0.004 0.000 1.468 81 C CB -1.921 25.821 27.740 0.004 0.000 2.697 81 C HN 0.744 nan 8.230 nan 0.000 0.597 82 L N 3.379 124.608 121.223 0.010 0.000 2.448 82 L HA 0.522 4.862 4.340 -0.001 0.000 0.278 82 L C 0.903 177.785 176.870 0.020 0.000 1.201 82 L CA 0.302 55.152 54.840 0.017 0.000 1.036 82 L CB -1.226 40.843 42.059 0.017 0.000 1.325 82 L HN 0.878 nan 8.230 nan 0.000 0.441 83 G N 3.425 112.238 108.800 0.022 0.000 2.380 83 G HA2 0.280 4.239 3.960 -0.001 0.000 0.242 83 G HA3 0.280 4.239 3.960 -0.001 0.000 0.242 83 G C -1.302 173.618 174.900 0.033 0.000 1.298 83 G CA -0.777 44.337 45.100 0.023 0.000 0.878 83 G HN 0.557 nan 8.290 nan 0.000 0.542 84 P HA -0.095 nan 4.420 nan 0.000 0.215 84 P C 1.725 179.053 177.300 0.047 0.000 1.157 84 P CA 1.406 64.525 63.100 0.032 0.000 0.863 84 P CB 0.140 31.846 31.700 0.010 0.000 0.787 85 T N 0.266 114.837 114.554 0.029 0.000 2.857 85 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 85 T C 1.850 176.602 174.700 0.088 0.000 1.048 85 T CA 0.631 62.753 62.100 0.037 0.000 1.139 85 T CB -0.798 68.069 68.868 -0.002 0.000 0.874 85 T HN -0.043 nan 8.240 nan 0.000 0.455 86 L N 0.409 121.670 121.223 0.064 0.000 2.217 86 L HA 0.210 4.549 4.340 -0.001 0.000 0.211 86 L C 1.970 178.888 176.870 0.080 0.000 1.107 86 L CA 0.994 55.872 54.840 0.063 0.000 0.783 86 L CB -0.370 41.712 42.059 0.040 0.000 0.919 86 L HN 0.142 nan 8.230 nan 0.000 0.442 87 I N -2.153 118.473 120.570 0.092 0.000 2.500 87 I HA -0.229 3.941 4.170 -0.001 0.000 0.252 87 I C 2.089 178.281 176.117 0.125 0.000 1.142 87 I CA 0.960 62.316 61.300 0.092 0.000 1.451 87 I CB -0.166 37.881 38.000 0.079 0.000 1.093 87 I HN 0.335 nan 8.210 nan 0.000 0.430 88 Y N 0.616 120.940 120.300 0.039 0.000 2.263 88 Y HA -0.217 4.332 4.550 -0.001 0.000 0.292 88 Y C 2.394 178.346 175.900 0.086 0.000 1.130 88 Y CA 2.120 60.253 58.100 0.055 0.000 1.179 88 Y CB -0.406 38.068 38.460 0.024 0.000 0.998 88 Y HN 0.124 nan 8.280 nan 0.000 0.532 89 T N 0.287 114.948 114.554 0.177 0.000 2.821 89 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 89 T C 2.114 176.871 174.700 0.095 0.000 1.046 89 T CA 1.124 63.298 62.100 0.124 0.000 1.139 89 T CB -0.638 68.290 68.868 0.099 0.000 0.871 89 T HN 0.453 nan 8.240 nan 0.000 0.454 90 A N 1.953 124.812 122.820 0.065 0.000 1.902 90 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 90 A C 2.275 179.872 177.584 0.022 0.000 1.181 90 A CA 1.459 53.523 52.037 0.045 0.000 0.623 90 A CB -0.396 18.628 19.000 0.042 0.000 0.818 90 A HN 0.447 nan 8.150 nan 0.000 0.443 91 K N -1.698 118.697 120.400 -0.009 0.000 2.103 91 K HA -0.013 4.306 4.320 -0.001 0.000 0.204 91 K C 1.698 178.264 176.600 -0.058 0.000 1.052 91 K CA 1.308 57.565 56.287 -0.049 0.000 0.945 91 K CB -0.259 32.191 32.500 -0.084 0.000 0.722 91 K HN 0.499 nan 8.250 nan 0.000 0.443 92 F N 0.996 120.805 119.950 -0.236 0.000 2.146 92 F HA -0.035 4.492 4.527 -0.001 0.000 0.298 92 F C 1.989 177.773 175.800 -0.026 0.000 1.096 92 F CA 1.568 59.464 58.000 -0.173 0.000 1.275 92 F CB -0.394 38.463 39.000 -0.237 0.000 1.008 92 F HN -0.011 nan 8.300 nan 0.000 0.480 93 G N 0.198 109.038 108.800 0.066 0.000 2.598 93 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.215 93 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.215 93 G C 1.453 176.342 174.900 -0.019 0.000 1.131 93 G CA 0.707 45.814 45.100 0.011 0.000 0.785 93 G HN 0.341 nan 8.290 nan 0.000 0.539 94 I N 0.192 120.739 120.570 -0.038 0.000 2.731 94 I HA 0.075 4.244 4.170 -0.001 0.000 0.260 94 I C 2.615 178.684 176.117 -0.080 0.000 1.138 94 I CA 0.541 61.811 61.300 -0.050 0.000 1.461 94 I CB -0.409 37.565 38.000 -0.044 0.000 1.128 94 I HN 0.004 nan 8.210 nan 0.000 0.438 95 V N 0.481 120.332 119.914 -0.106 0.000 2.591 95 V HA -0.203 3.917 4.120 -0.001 0.000 0.249 95 V C 2.300 178.309 176.094 -0.142 0.000 1.053 95 V CA 1.013 63.239 62.300 -0.124 0.000 1.068 95 V CB -0.503 31.253 31.823 -0.112 0.000 0.689 95 V HN 0.210 nan 8.190 nan 0.000 0.462 96 F N 2.193 121.914 119.950 -0.381 0.000 2.091 96 F HA -0.127 4.400 4.527 -0.001 0.000 0.299 96 F C -0.142 175.566 175.800 -0.153 0.000 1.103 96 F CA 2.241 60.010 58.000 -0.385 0.000 1.228 96 F CB -1.329 37.314 39.000 -0.596 0.000 0.984 96 F HN 0.286 nan 8.300 nan 0.000 0.477 97 P HA -0.124 nan 4.420 nan 0.000 0.222 97 P C 2.144 179.391 177.300 -0.088 0.000 1.153 97 P CA 0.943 63.992 63.100 -0.084 0.000 0.798 97 P CB -0.132 31.545 31.700 -0.037 0.000 0.796 98 L N -1.321 119.832 121.223 -0.116 0.000 2.109 98 L HA -0.048 4.291 4.340 -0.001 0.000 0.207 98 L C 1.823 178.601 176.870 -0.153 0.000 1.086 98 L CA 1.972 56.733 54.840 -0.132 0.000 0.760 98 L CB -0.865 41.106 42.059 -0.148 0.000 0.910 98 L HN 0.003 nan 8.230 nan 0.000 0.437 99 M N -1.421 118.073 119.600 -0.177 0.000 2.200 99 M HA -0.191 4.289 4.480 -0.001 0.000 0.265 99 M C 2.205 178.423 176.300 -0.137 0.000 1.066 99 M CA 1.207 56.372 55.300 -0.225 0.000 1.127 99 M CB -1.225 31.309 32.600 -0.109 0.000 1.379 99 M HN 0.248 nan 8.290 nan 0.000 0.420 100 Y N 0.263 120.425 120.300 -0.229 0.000 2.097 100 Y HA -0.325 4.225 4.550 -0.001 0.000 0.282 100 Y C 2.691 178.550 175.900 -0.069 0.000 1.152 100 Y CA 2.545 60.551 58.100 -0.156 0.000 1.136 100 Y CB -0.607 37.675 38.460 -0.298 0.000 0.975 100 Y HN 0.370 nan 8.280 nan 0.000 0.498 101 H N -0.815 118.230 119.070 -0.041 0.000 2.387 101 H HA -0.105 4.450 4.556 -0.001 0.000 0.299 101 H C 2.012 177.215 175.328 -0.208 0.000 1.090 101 H CA 2.209 58.138 56.048 -0.198 0.000 1.332 101 H CB -0.173 29.443 29.762 -0.243 0.000 1.386 101 H HN 0.364 nan 8.280 nan 0.000 0.516 102 T N -0.678 113.772 114.554 -0.173 0.000 2.701 102 T HA -0.188 4.162 4.350 -0.001 0.000 0.263 102 T C 1.651 176.176 174.700 -0.293 0.000 1.040 102 T CA 1.599 63.515 62.100 -0.306 0.000 1.147 102 T CB -0.590 67.959 68.868 -0.531 0.000 0.865 102 T HN 0.509 nan 8.240 nan 0.000 0.426 103 W N 1.717 122.907 121.300 -0.182 0.000 2.358 103 W HA -0.032 4.628 4.660 -0.001 0.000 0.303 103 W C 2.559 178.916 176.519 -0.269 0.000 1.208 103 W CA 0.460 57.678 57.345 -0.212 0.000 1.274 103 W CB -0.358 28.970 29.460 -0.221 0.000 1.138 103 W HN 0.310 nan 8.180 nan 0.000 0.515 104 N N 0.160 118.790 118.700 -0.117 0.000 2.244 104 N HA -0.115 4.625 4.740 -0.001 0.000 0.183 104 N C 2.035 177.494 175.510 -0.085 0.000 1.016 104 N CA 1.034 53.979 53.050 -0.174 0.000 0.866 104 N CB -0.448 37.931 38.487 -0.180 0.000 0.980 104 N HN 0.142 nan 8.380 nan 0.000 0.430 105 G N 1.483 110.268 108.800 -0.024 0.000 2.440 105 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 105 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 105 G C 1.503 176.344 174.900 -0.098 0.000 1.154 105 G CA 0.571 45.651 45.100 -0.034 0.000 0.767 105 G HN 0.272 nan 8.290 nan 0.000 0.552 106 I N -0.018 120.493 120.570 -0.099 0.000 2.208 106 I HA -0.177 3.993 4.170 -0.001 0.000 0.245 106 I C 2.852 178.830 176.117 -0.232 0.000 1.097 106 I CA 1.283 62.523 61.300 -0.099 0.000 1.363 106 I CB -0.251 37.752 38.000 0.005 0.000 1.051 106 I HN 0.101 nan 8.210 nan 0.000 0.413 107 R N -0.008 120.272 120.500 -0.367 0.000 2.096 107 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 107 R C 2.307 177.844 176.300 -1.271 0.000 1.127 107 R CA 1.628 57.270 56.100 -0.763 0.000 0.968 107 R CB -0.231 29.599 30.300 -0.782 0.000 0.861 107 R HN 0.417 nan 8.270 nan 0.000 0.440 108 H N -0.615 117.926 119.070 -0.882 0.000 2.423 108 H HA -0.018 4.537 4.556 -0.001 0.000 0.297 108 H C 1.782 176.971 175.328 -0.232 0.000 1.075 108 H CA 1.476 57.185 56.048 -0.564 0.000 1.342 108 H CB 0.216 29.738 29.762 -0.400 0.000 1.395 108 H HN 0.138 nan 8.280 nan 0.000 0.530 109 L N -0.417 120.742 121.223 -0.107 0.000 2.270 109 L HA -0.055 4.285 4.340 -0.001 0.000 0.210 109 L C 1.851 178.700 176.870 -0.035 0.000 1.104 109 L CA 0.481 55.299 54.840 -0.036 0.000 0.804 109 L CB -0.020 42.015 42.059 -0.040 0.000 0.937 109 L HN 0.321 nan 8.230 nan 0.000 0.450 110 I N -1.357 119.142 120.570 -0.119 0.000 2.315 110 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 110 I C 2.209 178.374 176.117 0.079 0.000 1.117 110 I CA 1.087 62.352 61.300 -0.059 0.000 1.404 110 I CB -0.265 37.662 38.000 -0.122 0.000 1.071 110 I HN 0.376 nan 8.210 nan 0.000 0.419 111 W N 1.372 122.650 121.300 -0.037 0.000 2.358 111 W HA -0.182 4.478 4.660 -0.000 0.000 0.303 111 W C 2.230 178.738 176.519 -0.017 0.000 1.208 111 W CA 0.799 58.119 57.345 -0.043 0.000 1.274 111 W CB -1.331 28.079 29.460 -0.082 0.000 1.138 111 W HN 0.211 nan 8.180 nan 0.000 0.515 112 D N -0.321 120.214 120.400 0.225 0.000 2.264 112 D HA -0.090 4.549 4.640 -0.001 0.000 0.208 112 D C 2.103 178.455 176.300 0.087 0.000 0.966 112 D CA 0.870 54.950 54.000 0.135 0.000 0.864 112 D CB -0.479 40.385 40.800 0.106 0.000 0.933 112 D HN 0.053 nan 8.370 nan 0.000 0.499 113 L N -0.739 120.533 121.223 0.081 0.000 2.478 113 L HA 0.182 4.522 4.340 -0.001 0.000 0.223 113 L C 1.891 178.796 176.870 0.058 0.000 1.140 113 L CA 1.027 55.900 54.840 0.055 0.000 0.842 113 L CB -0.163 41.920 42.059 0.041 0.000 0.953 113 L HN 0.233 nan 8.230 nan 0.000 0.452 114 G N -2.105 106.744 108.800 0.082 0.000 2.213 114 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.226 114 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.226 114 G C 0.663 175.606 174.900 0.072 0.000 0.992 114 G CA -0.318 44.820 45.100 0.063 0.000 0.632 114 G HN 0.156 nan 8.290 nan 0.000 0.511 115 K N 0.788 121.246 120.400 0.096 0.000 2.185 115 K HA 0.486 4.806 4.320 -0.001 0.000 0.271 115 K C 1.207 177.903 176.600 0.160 0.000 1.013 115 K CA 0.466 56.809 56.287 0.094 0.000 0.943 115 K CB 0.953 33.494 32.500 0.067 0.000 0.998 115 K HN 1.365 nan 8.250 nan 0.000 0.468 116 G N 2.306 111.176 108.800 0.116 0.000 2.298 116 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.287 116 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.287 116 G C 0.077 175.056 174.900 0.131 0.000 1.075 116 G CA -0.050 45.137 45.100 0.144 0.000 0.960 116 G HN 0.550 nan 8.290 nan 0.000 0.502 117 L N 1.331 122.562 121.223 0.014 0.000 3.108 117 L HA 0.313 4.653 4.340 -0.001 0.000 0.251 117 L C 1.104 177.913 176.870 -0.102 0.000 1.315 117 L CA 0.302 55.070 54.840 -0.121 0.000 1.048 117 L CB 0.161 42.127 42.059 -0.156 0.000 1.432 117 L HN 0.493 nan 8.230 nan 0.000 0.543 118 T N -4.624 109.898 114.554 -0.053 0.000 2.932 118 T HA 0.391 4.741 4.350 -0.001 0.000 0.289 118 T C 1.462 176.140 174.700 -0.038 0.000 1.039 118 T CA -0.869 61.205 62.100 -0.044 0.000 1.024 118 T CB 2.145 71.001 68.868 -0.019 0.000 1.090 118 T HN -0.153 nan 8.240 nan 0.000 0.496 119 I N 1.361 121.911 120.570 -0.034 0.000 2.208 119 I HA -0.034 4.135 4.170 -0.001 0.000 0.245 119 I C -0.395 175.725 176.117 0.004 0.000 1.097 119 I CA 0.636 61.924 61.300 -0.019 0.000 1.363 119 I CB -2.623 35.368 38.000 -0.014 0.000 1.051 119 I HN 0.562 nan 8.210 nan 0.000 0.413 120 P HA -0.190 nan 4.420 nan 0.000 0.215 120 P C 1.753 179.068 177.300 0.026 0.000 1.153 120 P CA 1.559 64.668 63.100 0.015 0.000 0.853 120 P CB -0.090 31.616 31.700 0.010 0.000 0.788 121 Q N -1.072 118.745 119.800 0.028 0.000 2.119 121 Q HA -0.099 4.240 4.340 -0.001 0.000 0.201 121 Q C 2.158 178.208 176.000 0.084 0.000 0.972 121 Q CA 0.921 56.754 55.803 0.050 0.000 0.847 121 Q CB -0.484 28.288 28.738 0.055 0.000 0.903 121 Q HN 0.125 nan 8.270 nan 0.000 0.433 122 L N 0.048 121.318 121.223 0.078 0.000 2.083 122 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 122 L C 2.258 179.193 176.870 0.108 0.000 1.083 122 L CA 1.830 56.742 54.840 0.120 0.000 0.752 122 L CB -1.265 40.816 42.059 0.037 0.000 0.899 122 L HN 0.244 nan 8.230 nan 0.000 0.433 123 T N -1.584 113.012 114.554 0.070 0.000 2.737 123 T HA -0.183 4.167 4.350 -0.001 0.000 0.265 123 T C 1.853 176.586 174.700 0.054 0.000 1.038 123 T CA 1.071 63.209 62.100 0.064 0.000 1.144 123 T CB -0.161 68.736 68.868 0.049 0.000 0.866 123 T HN 0.347 nan 8.240 nan 0.000 0.434 124 Q N 1.272 121.098 119.800 0.043 0.000 2.002 124 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 124 Q C 2.831 178.843 176.000 0.019 0.000 0.988 124 Q CA 1.966 57.785 55.803 0.027 0.000 0.843 124 Q CB -0.386 28.365 28.738 0.021 0.000 0.908 124 Q HN 0.670 nan 8.270 nan 0.000 0.420 125 S N -0.064 115.656 115.700 0.034 0.000 2.399 125 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 125 S C 2.032 176.630 174.600 -0.003 0.000 1.022 125 S CA 1.018 59.223 58.200 0.008 0.000 0.983 125 S CB -0.753 62.469 63.200 0.038 0.000 0.803 125 S HN 0.475 nan 8.310 nan 0.000 0.480 126 G N 1.601 110.431 108.800 0.050 0.000 2.421 126 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.216 126 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.216 126 G C 1.450 176.369 174.900 0.031 0.000 1.171 126 G CA 1.034 46.168 45.100 0.057 0.000 0.775 126 G HN 0.473 nan 8.290 nan 0.000 0.543 127 V N 0.503 120.435 119.914 0.031 0.000 2.343 127 V HA -0.169 3.950 4.120 -0.001 0.000 0.247 127 V C 3.055 179.137 176.094 -0.020 0.000 1.051 127 V CA 1.470 63.782 62.300 0.021 0.000 1.036 127 V CB -0.355 31.482 31.823 0.023 0.000 0.654 127 V HN 0.241 nan 8.190 nan 0.000 0.451 128 V N -0.407 119.477 119.914 -0.050 0.000 2.469 128 V HA -0.224 3.896 4.120 -0.001 0.000 0.251 128 V C 2.380 178.369 176.094 -0.175 0.000 1.064 128 V CA 1.773 64.008 62.300 -0.109 0.000 1.066 128 V CB -0.359 31.395 31.823 -0.114 0.000 0.667 128 V HN 0.412 nan 8.190 nan 0.000 0.461 129 V N -0.671 119.154 119.914 -0.148 0.000 2.270 129 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 129 V C 2.365 178.382 176.094 -0.129 0.000 1.043 129 V CA 1.726 63.917 62.300 -0.182 0.000 1.014 129 V CB -0.505 31.210 31.823 -0.179 0.000 0.645 129 V HN 0.388 nan 8.190 nan 0.000 0.447 130 L N -0.508 120.697 121.223 -0.030 0.000 2.013 130 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 130 L C 2.256 179.148 176.870 0.037 0.000 1.073 130 L CA 1.911 56.789 54.840 0.062 0.000 0.753 130 L CB -0.810 41.314 42.059 0.107 0.000 0.890 130 L HN 0.202 nan 8.230 nan 0.000 0.432 131 I N -1.172 119.386 120.570 -0.020 0.000 2.252 131 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 131 I C 2.499 178.560 176.117 -0.093 0.000 1.102 131 I CA 1.326 62.607 61.300 -0.032 0.000 1.385 131 I CB -0.962 37.008 38.000 -0.050 0.000 1.064 131 I HN 0.235 nan 8.210 nan 0.000 0.414 132 L N 0.045 121.117 121.223 -0.252 0.000 2.131 132 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 132 L C 2.514 179.241 176.870 -0.238 0.000 1.092 132 L CA 1.280 55.827 54.840 -0.489 0.000 0.759 132 L CB -0.591 40.771 42.059 -1.161 0.000 0.903 132 L HN 0.237 nan 8.230 nan 0.000 0.435 133 T N -0.901 113.627 114.554 -0.043 0.000 2.701 133 T HA -0.161 4.188 4.350 -0.001 0.000 0.263 133 T C 1.975 176.773 174.700 0.164 0.000 1.040 133 T CA 1.445 63.643 62.100 0.163 0.000 1.147 133 T CB -0.220 68.690 68.868 0.071 0.000 0.865 133 T HN 0.042 nan 8.240 nan 0.000 0.426 134 V N 1.660 121.691 119.914 0.195 0.000 2.255 134 V HA -0.173 3.946 4.120 -0.001 0.000 0.247 134 V C 2.530 178.785 176.094 0.268 0.000 1.051 134 V CA 1.683 64.168 62.300 0.309 0.000 1.018 134 V CB -0.770 31.215 31.823 0.271 0.000 0.641 134 V HN 0.404 nan 8.190 nan 0.000 0.445 135 L N 0.765 122.088 121.223 0.166 0.000 2.017 135 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 135 L C 2.660 179.636 176.870 0.176 0.000 1.073 135 L CA 2.006 56.931 54.840 0.142 0.000 0.745 135 L CB -0.691 41.405 42.059 0.062 0.000 0.894 135 L HN 0.555 nan 8.230 nan 0.000 0.432 136 S N -2.194 113.631 115.700 0.208 0.000 2.453 136 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 136 S C 1.996 176.710 174.600 0.190 0.000 1.005 136 S CA 0.946 59.294 58.200 0.246 0.000 0.949 136 S CB -0.056 63.415 63.200 0.453 0.000 0.774 136 S HN 0.264 nan 8.310 nan 0.000 0.510 137 S N 1.243 117.061 115.700 0.198 0.000 2.377 137 S HA 0.081 4.551 4.470 -0.001 0.000 0.223 137 S C 1.905 176.676 174.600 0.285 0.000 1.030 137 S CA 0.965 59.250 58.200 0.142 0.000 0.970 137 S CB -0.366 62.873 63.200 0.064 0.000 0.830 137 S HN 0.415 nan 8.310 nan 0.000 0.473 138 V N 1.669 121.826 119.914 0.405 0.000 2.379 138 V HA -0.073 4.047 4.120 -0.001 0.000 0.245 138 V C 2.588 178.855 176.094 0.289 0.000 1.044 138 V CA 1.855 64.403 62.300 0.412 0.000 1.036 138 V CB -1.353 30.679 31.823 0.349 0.000 0.664 138 V HN 0.569 nan 8.190 nan 0.000 0.453 139 G N -0.383 108.546 108.800 0.214 0.000 2.418 139 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.217 139 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.217 139 G C 1.581 176.562 174.900 0.135 0.000 1.158 139 G CA 0.845 46.042 45.100 0.161 0.000 0.771 139 G HN 0.457 nan 8.290 nan 0.000 0.545 140 L N 0.409 121.700 121.223 0.114 0.000 2.162 140 L HA 0.120 4.460 4.340 -0.001 0.000 0.205 140 L C 3.333 180.234 176.870 0.052 0.000 1.086 140 L CA 0.690 55.571 54.840 0.068 0.000 0.778 140 L CB -0.333 41.746 42.059 0.033 0.000 0.928 140 L HN 0.278 nan 8.230 nan 0.000 0.446 141 A N 0.301 123.141 122.820 0.033 0.000 2.084 141 A HA -0.030 4.290 4.320 -0.001 0.000 0.221 141 A C 1.334 178.937 177.584 0.032 0.000 1.161 141 A CA 1.495 53.476 52.037 -0.094 0.000 0.653 141 A CB -0.525 18.247 19.000 -0.379 0.000 0.802 141 A HN 0.334 nan 8.150 nan 0.000 0.457 142 A N -0.338 122.602 122.820 0.200 0.000 2.508 142 A HA 0.734 5.054 4.320 -0.001 0.000 0.336 142 A C -0.161 177.507 177.584 0.140 0.000 1.360 142 A CA -0.388 51.797 52.037 0.247 0.000 0.841 142 A CB 0.142 19.339 19.000 0.329 0.000 1.136 142 A HN 0.341 nan 8.150 nan 0.000 0.489 143 M N 0.000 119.662 119.600 0.103 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 143 M CA 0.000 55.343 55.300 0.072 0.000 0.988 143 M CB 0.000 32.633 32.600 0.056 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411