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 3ca9_1_A DATA FIRST_RESID -2 DATA SEQUENCE SEFMSSLLVK KLVESATTPM RGSEGAAGYD ISSVEDVVVP AMGRIAVSTG DATA SEQUENCE ISIRVPDGTY GRIAPRSGLA YKYGIDVLAG VIDEDYTGEV KVILYNTTER DATA SEQUENCE DYIIKKGDRI AQLILEQIVT PGVAVVLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.647 174.600 0.079 0.000 1.055 -2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 -2 S CB 0.000 63.233 63.200 0.055 0.000 0.593 -1 E N 1.348 121.607 120.200 0.097 0.000 4.625 -1 E HA -0.261 4.088 4.350 -0.003 0.000 0.165 -1 E C 0.149 176.892 176.600 0.239 0.000 1.173 -1 E CA 2.423 58.894 56.400 0.118 0.000 2.452 -1 E CB -1.580 28.178 29.700 0.097 0.000 1.745 -1 E HN 1.392 nan 8.360 nan 0.000 0.486 0 F N -0.586 119.368 119.950 0.007 0.000 2.653 0 F HA 0.272 4.798 4.527 -0.002 0.000 0.406 0 F C -0.100 175.704 175.800 0.006 0.000 1.083 0 F CA 0.575 58.580 58.000 0.009 0.000 1.030 0 F CB -0.789 38.218 39.000 0.011 0.000 2.235 0 F HN 0.246 nan 8.300 nan 0.000 0.431 1 M N 0.858 120.426 119.600 -0.053 0.000 2.453 1 M HA 0.202 4.680 4.480 -0.003 0.000 0.239 1 M C 0.570 176.773 176.300 -0.161 0.000 1.151 1 M CA 0.689 55.904 55.300 -0.142 0.000 0.989 1 M CB 0.029 32.593 32.600 -0.059 0.000 1.548 1 M HN 0.241 nan 8.290 nan 0.000 0.479 2 S N -0.816 114.792 115.700 -0.154 0.000 2.526 2 S HA 0.245 4.713 4.470 -0.003 0.000 0.247 2 S C 0.250 174.736 174.600 -0.191 0.000 1.076 2 S CA -0.402 57.747 58.200 -0.085 0.000 1.105 2 S CB -0.440 62.790 63.200 0.050 0.000 0.793 2 S HN 0.412 nan 8.310 nan 0.000 0.458 3 S N 0.713 116.143 115.700 -0.450 0.000 2.776 3 S HA 0.708 5.177 4.470 -0.003 0.000 0.306 3 S C -0.454 173.961 174.600 -0.309 0.000 1.114 3 S CA -1.011 56.879 58.200 -0.517 0.000 0.973 3 S CB 0.306 62.798 63.200 -1.180 0.000 1.250 3 S HN 0.283 nan 8.310 nan 0.000 0.549 4 L N 1.642 122.695 121.223 -0.282 0.000 2.433 4 L HA 0.403 4.742 4.340 -0.003 0.000 0.284 4 L C -1.172 175.564 176.870 -0.223 0.000 1.120 4 L CA -0.379 54.293 54.840 -0.279 0.000 0.879 4 L CB -0.991 40.791 42.059 -0.462 0.000 1.232 4 L HN 0.552 nan 8.230 nan 0.000 0.454 5 L N 6.214 127.331 121.223 -0.177 0.000 2.315 5 L HA 0.332 4.670 4.340 -0.003 0.000 0.283 5 L C -0.164 176.640 176.870 -0.111 0.000 1.089 5 L CA 0.397 55.157 54.840 -0.134 0.000 0.833 5 L CB 1.132 43.125 42.059 -0.110 0.000 1.170 5 L HN 0.308 nan 8.230 nan 0.000 0.442 6 V N 3.629 123.486 119.914 -0.095 0.000 2.555 6 V HA 0.579 4.698 4.120 -0.003 0.000 0.302 6 V C -0.189 175.872 176.094 -0.054 0.000 1.038 6 V CA -0.932 61.324 62.300 -0.073 0.000 0.887 6 V CB 1.976 33.760 31.823 -0.067 0.000 0.991 6 V HN 0.602 nan 8.190 nan 0.000 0.434 7 K N 4.179 124.551 120.400 -0.048 0.000 2.572 7 K HA 0.411 4.729 4.320 -0.003 0.000 0.244 7 K C -0.430 176.151 176.600 -0.032 0.000 0.965 7 K CA -0.373 55.889 56.287 -0.041 0.000 0.943 7 K CB 0.817 33.288 32.500 -0.048 0.000 1.154 7 K HN 0.563 nan 8.250 nan 0.000 0.447 8 K N 4.888 125.274 120.400 -0.023 0.000 2.416 8 K HA 0.095 4.414 4.320 -0.003 0.000 0.283 8 K C 0.498 177.087 176.600 -0.018 0.000 1.037 8 K CA 0.059 56.336 56.287 -0.016 0.000 0.995 8 K CB 0.671 33.164 32.500 -0.010 0.000 0.938 8 K HN 0.586 nan 8.250 nan 0.000 0.475 9 L N 2.055 123.268 121.223 -0.016 0.000 2.253 9 L HA 0.073 4.412 4.340 -0.003 0.000 0.205 9 L C 0.608 177.471 176.870 -0.012 0.000 1.078 9 L CA 0.372 55.202 54.840 -0.018 0.000 0.805 9 L CB 0.211 42.259 42.059 -0.020 0.000 0.963 9 L HN 0.291 nan 8.230 nan 0.000 0.459 10 V N 0.021 119.931 119.914 -0.008 0.000 2.547 10 V HA 0.080 4.198 4.120 -0.003 0.000 0.299 10 V C 1.143 177.234 176.094 -0.005 0.000 1.040 10 V CA -0.391 61.906 62.300 -0.005 0.000 0.913 10 V CB 2.122 33.944 31.823 -0.003 0.000 0.992 10 V HN 0.191 nan 8.190 nan 0.000 0.449 11 E N 2.049 122.246 120.200 -0.004 0.000 2.160 11 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 11 E C 2.078 178.677 176.600 -0.002 0.000 0.991 11 E CA 1.586 57.984 56.400 -0.003 0.000 0.810 11 E CB 0.112 29.810 29.700 -0.003 0.000 0.742 11 E HN 0.763 nan 8.360 nan 0.000 0.466 12 S N 0.070 115.770 115.700 -0.001 0.000 2.442 12 S HA -0.042 4.426 4.470 -0.003 0.000 0.236 12 S C 0.836 175.438 174.600 0.002 0.000 1.007 12 S CA 0.540 58.740 58.200 -0.000 0.000 0.965 12 S CB -0.354 62.845 63.200 -0.001 0.000 0.773 12 S HN 0.414 nan 8.310 nan 0.000 0.504 13 A N 0.844 123.665 122.820 0.002 0.000 2.547 13 A HA 0.418 4.737 4.320 -0.003 0.000 0.233 13 A C 0.350 177.939 177.584 0.008 0.000 1.067 13 A CA 0.374 52.414 52.037 0.005 0.000 0.763 13 A CB -0.008 18.994 19.000 0.002 0.000 1.007 13 A HN 0.436 nan 8.150 nan 0.000 0.506 14 T N 1.678 116.240 114.554 0.012 0.000 2.807 14 T HA 0.453 4.801 4.350 -0.003 0.000 0.279 14 T C 0.008 174.721 174.700 0.021 0.000 0.993 14 T CA -0.210 61.901 62.100 0.017 0.000 0.970 14 T CB 1.217 70.099 68.868 0.022 0.000 0.950 14 T HN 0.640 nan 8.240 nan 0.000 0.441 15 T N 5.853 120.421 114.554 0.023 0.000 2.834 15 T HA 0.240 4.589 4.350 -0.003 0.000 0.298 15 T C -2.110 172.621 174.700 0.052 0.000 0.966 15 T CA -0.736 61.380 62.100 0.027 0.000 1.141 15 T CB 0.178 69.063 68.868 0.027 0.000 0.905 15 T HN 0.311 nan 8.240 nan 0.000 0.535 16 P HA 0.247 nan 4.420 nan 0.000 0.266 16 P C -0.529 176.894 177.300 0.204 0.000 1.195 16 P CA -0.098 63.071 63.100 0.115 0.000 0.768 16 P CB 0.405 32.148 31.700 0.072 0.000 0.838 17 M N 1.984 121.711 119.600 0.212 0.000 2.365 17 M HA 0.327 4.805 4.480 -0.003 0.000 0.288 17 M C -1.118 175.193 176.300 0.019 0.000 1.152 17 M CA -0.675 54.727 55.300 0.170 0.000 0.948 17 M CB 2.051 34.706 32.600 0.092 0.000 1.729 17 M HN 0.147 nan 8.290 nan 0.000 0.487 18 R N 1.466 121.866 120.500 -0.168 0.000 2.543 18 R HA 0.314 4.653 4.340 -0.003 0.000 0.277 18 R C 0.961 177.195 176.300 -0.110 0.000 1.074 18 R CA 0.486 56.430 56.100 -0.259 0.000 1.076 18 R CB 0.674 30.723 30.300 -0.419 0.000 0.993 18 R HN 0.937 nan 8.270 nan 0.000 0.459 19 G N 0.653 109.403 108.800 -0.083 0.000 3.284 19 G HA2 0.084 4.042 3.960 -0.003 0.000 0.236 19 G HA3 0.084 4.042 3.960 -0.003 0.000 0.236 19 G C -0.403 174.471 174.900 -0.044 0.000 1.158 19 G CA 0.015 45.088 45.100 -0.044 0.000 0.774 19 G HN 0.510 nan 8.290 nan 0.000 0.545 20 S N -1.074 114.589 115.700 -0.062 0.000 2.587 20 S HA 0.306 4.774 4.470 -0.003 0.000 0.269 20 S C 0.031 174.595 174.600 -0.059 0.000 1.154 20 S CA -0.768 57.402 58.200 -0.049 0.000 0.824 20 S CB 1.767 64.941 63.200 -0.043 0.000 1.118 20 S HN -0.030 nan 8.310 nan 0.000 0.462 21 E N 1.252 121.425 120.200 -0.044 0.000 2.152 21 E HA -0.006 4.343 4.350 -0.003 0.000 0.192 21 E C 1.670 178.242 176.600 -0.047 0.000 0.983 21 E CA 1.340 57.715 56.400 -0.042 0.000 0.818 21 E CB -0.502 29.180 29.700 -0.029 0.000 0.758 21 E HN 0.839 nan 8.360 nan 0.000 0.467 22 G N 0.556 109.331 108.800 -0.043 0.000 3.088 22 G HA2 0.273 4.232 3.960 -0.003 0.000 0.217 22 G HA3 0.273 4.232 3.960 -0.003 0.000 0.217 22 G C 0.598 175.468 174.900 -0.050 0.000 1.159 22 G CA 0.291 45.367 45.100 -0.040 0.000 0.760 22 G HN 0.274 nan 8.290 nan 0.000 0.550 23 A N 0.089 122.867 122.820 -0.069 0.000 2.498 23 A HA 0.590 4.909 4.320 -0.003 0.000 0.239 23 A C 1.637 179.162 177.584 -0.098 0.000 1.068 23 A CA 0.579 52.567 52.037 -0.082 0.000 0.766 23 A CB 0.691 19.629 19.000 -0.104 0.000 1.003 23 A HN 0.685 nan 8.150 nan 0.000 0.497 24 A N 2.369 125.146 122.820 -0.071 0.000 1.943 24 A HA 0.471 4.789 4.320 -0.003 0.000 0.213 24 A C 1.281 178.828 177.584 -0.063 0.000 1.181 24 A CA 1.267 53.272 52.037 -0.053 0.000 0.653 24 A CB -0.489 18.499 19.000 -0.020 0.000 0.833 24 A HN 1.449 nan 8.150 nan 0.000 0.451 25 G N -2.183 106.578 108.800 -0.065 0.000 2.537 25 G HA2 0.524 4.482 3.960 -0.003 0.000 0.323 25 G HA3 0.524 4.482 3.960 -0.003 0.000 0.323 25 G C -1.243 173.592 174.900 -0.108 0.000 1.207 25 G CA -0.589 44.505 45.100 -0.009 0.000 0.976 25 G HN 0.099 nan 8.290 nan 0.000 0.487 26 Y N 0.633 120.929 120.300 -0.005 0.000 2.326 26 Y HA 0.242 4.790 4.550 -0.003 0.000 0.337 26 Y C 0.733 176.636 175.900 0.004 0.000 1.023 26 Y CA -0.891 57.210 58.100 0.001 0.000 1.143 26 Y CB 0.968 39.428 38.460 -0.001 0.000 1.183 26 Y HN 0.325 nan 8.280 nan 0.000 0.485 27 D N 3.363 123.827 120.400 0.107 0.000 2.449 27 D HA 0.114 4.753 4.640 -0.003 0.000 0.236 27 D C -0.322 176.032 176.300 0.090 0.000 1.149 27 D CA 0.885 54.931 54.000 0.078 0.000 0.878 27 D CB 0.854 41.685 40.800 0.052 0.000 1.198 27 D HN 0.432 nan 8.370 nan 0.000 0.446 28 I N 1.593 122.204 120.570 0.068 0.000 2.468 28 I HA 0.085 4.253 4.170 -0.003 0.000 0.285 28 I C -0.091 176.055 176.117 0.049 0.000 1.039 28 I CA -0.429 60.907 61.300 0.058 0.000 1.074 28 I CB 1.624 39.657 38.000 0.055 0.000 1.228 28 I HN 0.065 nan 8.210 nan 0.000 0.436 29 S N 3.168 118.893 115.700 0.041 0.000 2.690 29 S HA 0.458 4.927 4.470 -0.003 0.000 0.291 29 S C -0.108 174.509 174.600 0.028 0.000 1.138 29 S CA -0.593 57.627 58.200 0.034 0.000 1.013 29 S CB 1.958 65.175 63.200 0.028 0.000 1.053 29 S HN 0.640 nan 8.310 nan 0.000 0.539 30 S N -0.215 115.498 115.700 0.022 0.000 2.632 30 S HA 0.388 4.856 4.470 -0.003 0.000 0.271 30 S C 0.195 174.800 174.600 0.008 0.000 1.260 30 S CA -0.563 57.647 58.200 0.015 0.000 1.010 30 S CB 1.121 64.325 63.200 0.006 0.000 0.965 30 S HN 0.543 nan 8.310 nan 0.000 0.534 31 V N 2.880 122.798 119.914 0.007 0.000 3.253 31 V HA 0.402 4.520 4.120 -0.003 0.000 0.320 31 V C -0.371 175.722 176.094 -0.003 0.000 1.442 31 V CA 0.294 62.596 62.300 0.003 0.000 1.097 31 V CB -0.808 31.019 31.823 0.006 0.000 1.008 31 V HN 0.913 nan 8.190 nan 0.000 0.463 32 E N -1.324 118.872 120.200 -0.007 0.000 2.445 32 E HA 0.448 4.797 4.350 -0.003 0.000 0.279 32 E C -1.864 174.721 176.600 -0.025 0.000 1.018 32 E CA -1.006 55.386 56.400 -0.013 0.000 0.816 32 E CB 1.239 30.934 29.700 -0.008 0.000 1.356 32 E HN -0.028 nan 8.360 nan 0.000 0.462 33 D N 1.316 121.698 120.400 -0.031 0.000 2.396 33 D HA 0.380 5.019 4.640 -0.003 0.000 0.225 33 D C -0.471 175.799 176.300 -0.050 0.000 1.121 33 D CA -0.168 53.803 54.000 -0.049 0.000 0.853 33 D CB 1.512 42.284 40.800 -0.047 0.000 1.043 33 D HN 0.466 nan 8.370 nan 0.000 0.500 34 V N -0.519 119.356 119.914 -0.065 0.000 3.160 34 V HA 0.746 4.864 4.120 -0.003 0.000 0.310 34 V C -0.509 175.532 176.094 -0.088 0.000 1.181 34 V CA -0.936 61.330 62.300 -0.056 0.000 1.047 34 V CB 2.182 33.987 31.823 -0.029 0.000 1.068 34 V HN 0.092 nan 8.190 nan 0.000 0.441 35 V N 1.500 121.377 119.914 -0.062 0.000 2.487 35 V HA 0.460 4.579 4.120 -0.003 0.000 0.298 35 V C -0.184 175.899 176.094 -0.019 0.000 1.028 35 V CA -0.548 61.711 62.300 -0.069 0.000 0.860 35 V CB 1.723 33.514 31.823 -0.055 0.000 0.991 35 V HN 0.768 nan 8.190 nan 0.000 0.427 36 V N 7.413 127.332 119.914 0.009 0.000 2.353 36 V HA 0.242 4.360 4.120 -0.003 0.000 0.264 36 V C -2.205 173.913 176.094 0.039 0.000 1.049 36 V CA -1.865 60.468 62.300 0.055 0.000 0.896 36 V CB 0.841 32.739 31.823 0.124 0.000 1.025 36 V HN 0.728 nan 8.190 nan 0.000 0.475 37 P HA 0.034 nan 4.420 nan 0.000 0.264 37 P C 0.098 177.391 177.300 -0.012 0.000 1.183 37 P CA 0.310 63.418 63.100 0.013 0.000 0.763 37 P CB 0.462 32.177 31.700 0.025 0.000 0.807 38 A N 5.379 128.192 122.820 -0.012 0.000 2.546 38 A HA 0.128 4.446 4.320 -0.003 0.000 0.243 38 A C 1.094 178.644 177.584 -0.056 0.000 1.063 38 A CA 0.249 52.264 52.037 -0.038 0.000 0.757 38 A CB -0.773 18.218 19.000 -0.014 0.000 0.991 38 A HN 0.692 nan 8.150 nan 0.000 0.503 39 M N -0.399 119.117 119.600 -0.141 0.000 2.811 39 M HA -0.194 4.285 4.480 -0.003 0.000 0.183 39 M C 0.565 176.890 176.300 0.042 0.000 0.618 39 M CA 1.461 56.694 55.300 -0.110 0.000 0.633 39 M CB -2.551 30.055 32.600 0.010 0.000 2.305 39 M HN 1.157 nan 8.290 nan 0.000 0.472 40 G N 0.136 108.932 108.800 -0.006 0.000 2.816 40 G HA2 0.841 4.799 3.960 -0.003 0.000 0.288 40 G HA3 0.841 4.799 3.960 -0.003 0.000 0.288 40 G C -0.170 174.862 174.900 0.219 0.000 1.334 40 G CA -0.581 44.618 45.100 0.165 0.000 0.978 40 G HN 0.464 nan 8.290 nan 0.000 0.493 41 R N -1.423 119.226 120.500 0.247 0.000 3.029 41 R HA 0.905 5.243 4.340 -0.003 0.000 0.239 41 R C -1.135 175.237 176.300 0.121 0.000 1.351 41 R CA -0.904 55.335 56.100 0.232 0.000 1.052 41 R CB 1.940 32.378 30.300 0.230 0.000 1.354 41 R HN 0.581 nan 8.270 nan 0.000 0.499 42 I N -1.133 119.499 120.570 0.102 0.000 2.721 42 I HA 0.370 4.539 4.170 -0.003 0.000 0.292 42 I C -1.821 174.333 176.117 0.061 0.000 1.674 42 I CA -0.703 60.637 61.300 0.067 0.000 0.993 42 I CB 2.349 40.382 38.000 0.055 0.000 1.448 42 I HN 0.964 nan 8.210 nan 0.000 0.500 43 A N 6.630 129.477 122.820 0.046 0.000 2.256 43 A HA 0.689 5.007 4.320 -0.003 0.000 0.317 43 A C -0.982 176.625 177.584 0.037 0.000 1.318 43 A CA -0.423 51.639 52.037 0.042 0.000 0.894 43 A CB 0.775 19.796 19.000 0.035 0.000 1.165 43 A HN 0.371 nan 8.150 nan 0.000 0.525 44 V N 2.959 122.897 119.914 0.040 0.000 2.461 44 V HA 0.224 4.343 4.120 -0.003 0.000 0.275 44 V C 0.734 176.848 176.094 0.034 0.000 1.047 44 V CA -0.342 61.978 62.300 0.033 0.000 0.955 44 V CB 1.136 32.980 31.823 0.036 0.000 0.988 44 V HN 0.873 nan 8.190 nan 0.000 0.471 45 S N 3.141 118.858 115.700 0.028 0.000 2.549 45 S HA 0.150 4.619 4.470 -0.003 0.000 0.279 45 S C 1.313 175.930 174.600 0.028 0.000 1.321 45 S CA 0.145 58.363 58.200 0.030 0.000 1.054 45 S CB 1.121 64.335 63.200 0.023 0.000 0.899 45 S HN 1.026 nan 8.310 nan 0.000 0.497 46 T N -0.973 113.601 114.554 0.033 0.000 3.014 46 T HA 0.334 4.683 4.350 -0.003 0.000 0.250 46 T C 1.415 176.127 174.700 0.021 0.000 1.060 46 T CA 0.452 62.569 62.100 0.029 0.000 1.040 46 T CB -0.168 68.721 68.868 0.036 0.000 0.971 46 T HN 1.167 nan 8.240 nan 0.000 0.497 47 G N 2.173 110.985 108.800 0.019 0.000 2.153 47 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.252 47 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.252 47 G C 0.035 174.937 174.900 0.004 0.000 0.994 47 G CA 0.568 45.673 45.100 0.009 0.000 0.698 47 G HN 1.193 nan 8.290 nan 0.000 0.521 48 I N -3.405 117.169 120.570 0.008 0.000 2.969 48 I HA 0.897 5.065 4.170 -0.003 0.000 0.307 48 I C -0.395 175.719 176.117 -0.004 0.000 1.149 48 I CA -1.122 60.176 61.300 -0.003 0.000 1.008 48 I CB 2.242 40.241 38.000 -0.003 0.000 1.232 48 I HN 0.113 nan 8.210 nan 0.000 0.435 49 S N 3.925 119.608 115.700 -0.029 0.000 2.568 49 S HA 0.871 5.340 4.470 -0.003 0.000 0.302 49 S C -0.644 173.931 174.600 -0.042 0.000 1.082 49 S CA -0.703 57.466 58.200 -0.052 0.000 1.009 49 S CB 1.366 64.505 63.200 -0.102 0.000 1.069 49 S HN 0.722 nan 8.310 nan 0.000 0.500 50 I N 0.935 121.489 120.570 -0.027 0.000 2.865 50 I HA 0.713 4.882 4.170 -0.003 0.000 0.302 50 I C -0.926 175.173 176.117 -0.029 0.000 1.140 50 I CA -1.043 60.236 61.300 -0.035 0.000 1.021 50 I CB 2.134 40.113 38.000 -0.034 0.000 1.233 50 I HN 0.519 nan 8.210 nan 0.000 0.427 51 R N 4.516 124.983 120.500 -0.055 0.000 2.412 51 R HA 0.514 4.852 4.340 -0.003 0.000 0.304 51 R C -1.575 174.687 176.300 -0.063 0.000 1.066 51 R CA -0.485 55.588 56.100 -0.045 0.000 0.923 51 R CB 1.592 31.858 30.300 -0.056 0.000 1.156 51 R HN 0.729 nan 8.270 nan 0.000 0.513 52 V N 6.250 126.141 119.914 -0.039 0.000 2.963 52 V HA 0.167 4.286 4.120 -0.003 0.000 0.306 52 V C -1.798 174.270 176.094 -0.042 0.000 1.077 52 V CA -1.192 61.077 62.300 -0.052 0.000 1.124 52 V CB 0.970 32.783 31.823 -0.017 0.000 0.987 52 V HN 0.650 nan 8.190 nan 0.000 0.487 53 P HA 0.104 nan 4.420 nan 0.000 0.272 53 P C -0.681 176.622 177.300 0.004 0.000 1.223 53 P CA -0.252 62.832 63.100 -0.027 0.000 0.784 53 P CB 0.367 32.059 31.700 -0.013 0.000 0.923 54 D N 0.690 121.096 120.400 0.010 0.000 2.400 54 D HA 0.283 4.921 4.640 -0.003 0.000 0.238 54 D C 1.327 177.649 176.300 0.036 0.000 1.157 54 D CA 1.607 55.621 54.000 0.023 0.000 0.889 54 D CB -0.097 40.714 40.800 0.019 0.000 1.199 54 D HN 0.611 nan 8.370 nan 0.000 0.436 55 G N 1.416 110.241 108.800 0.043 0.000 2.176 55 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.253 55 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.253 55 G C 0.414 175.358 174.900 0.073 0.000 0.979 55 G CA 0.809 45.939 45.100 0.052 0.000 0.641 55 G HN 1.086 nan 8.290 nan 0.000 0.530 56 T N -2.352 112.253 114.554 0.085 0.000 2.812 56 T HA 0.759 5.107 4.350 -0.003 0.000 0.294 56 T C -0.622 174.183 174.700 0.176 0.000 1.159 56 T CA -0.165 62.010 62.100 0.125 0.000 1.008 56 T CB 2.607 71.514 68.868 0.065 0.000 1.289 56 T HN 1.665 nan 8.240 nan 0.000 0.514 57 Y N -1.052 119.255 120.300 0.012 0.000 2.634 57 Y HA 0.850 5.399 4.550 -0.003 0.000 0.340 57 Y C -0.323 175.583 175.900 0.010 0.000 1.058 57 Y CA -1.629 56.475 58.100 0.008 0.000 1.081 57 Y CB 1.084 39.546 38.460 0.004 0.000 1.295 57 Y HN 1.012 nan 8.280 nan 0.000 0.487 58 G N 2.598 111.238 108.800 -0.266 0.000 2.415 58 G HA2 0.436 4.394 3.960 -0.003 0.000 0.317 58 G HA3 0.436 4.394 3.960 -0.003 0.000 0.317 58 G C -1.283 173.370 174.900 -0.411 0.000 1.152 58 G CA -1.060 43.830 45.100 -0.350 0.000 0.956 58 G HN 0.797 nan 8.290 nan 0.000 0.458 59 R N 3.808 123.955 120.500 -0.588 0.000 2.229 59 R HA 0.323 4.662 4.340 -0.003 0.000 0.328 59 R C -0.395 175.849 176.300 -0.092 0.000 1.009 59 R CA -0.697 55.242 56.100 -0.268 0.000 0.864 59 R CB 0.649 30.806 30.300 -0.238 0.000 1.085 59 R HN 0.424 nan 8.270 nan 0.000 0.453 60 I N 4.749 125.310 120.570 -0.013 0.000 2.347 60 I HA 0.157 4.325 4.170 -0.003 0.000 0.294 60 I C 0.436 176.568 176.117 0.026 0.000 1.090 60 I CA -0.107 61.198 61.300 0.009 0.000 1.314 60 I CB 1.080 39.093 38.000 0.021 0.000 1.423 60 I HN 0.631 nan 8.210 nan 0.000 0.503 61 A N 9.840 132.674 122.820 0.023 0.000 2.294 61 A HA 0.783 5.102 4.320 -0.003 0.000 0.330 61 A C -2.466 175.141 177.584 0.038 0.000 1.133 61 A CA -1.615 50.441 52.037 0.032 0.000 0.836 61 A CB 0.594 19.609 19.000 0.025 0.000 1.190 61 A HN 0.416 nan 8.150 nan 0.000 0.492 62 P HA 0.217 nan 4.420 nan 0.000 0.279 62 P C -0.855 176.469 177.300 0.040 0.000 1.239 62 P CA -0.297 62.830 63.100 0.044 0.000 0.789 62 P CB 0.716 32.444 31.700 0.048 0.000 0.933 63 R N 1.636 122.163 120.500 0.044 0.000 2.389 63 R HA 0.163 4.501 4.340 -0.003 0.000 0.295 63 R C 1.556 177.884 176.300 0.046 0.000 1.075 63 R CA -0.152 55.974 56.100 0.043 0.000 1.005 63 R CB 0.344 30.675 30.300 0.052 0.000 0.987 63 R HN 0.530 nan 8.270 nan 0.000 0.452 64 S N 2.204 117.925 115.700 0.035 0.000 2.365 64 S HA -0.188 4.280 4.470 -0.003 0.000 0.225 64 S C 1.924 176.566 174.600 0.069 0.000 1.039 64 S CA 1.551 59.770 58.200 0.033 0.000 1.033 64 S CB -0.274 62.925 63.200 -0.002 0.000 0.887 64 S HN 0.903 nan 8.310 nan 0.000 0.447 65 G N 2.529 111.374 108.800 0.076 0.000 2.639 65 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.216 65 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.216 65 G C 1.229 176.215 174.900 0.143 0.000 1.267 65 G CA 1.246 46.419 45.100 0.120 0.000 0.801 65 G HN 0.394 nan 8.290 nan 0.000 0.592 66 L N 1.716 123.014 121.223 0.126 0.000 2.089 66 L HA -0.104 4.234 4.340 -0.003 0.000 0.213 66 L C 3.283 180.182 176.870 0.049 0.000 1.079 66 L CA 1.993 56.895 54.840 0.103 0.000 0.758 66 L CB -1.032 41.033 42.059 0.009 0.000 0.891 66 L HN 0.329 nan 8.230 nan 0.000 0.433 67 A N -1.536 121.319 122.820 0.058 0.000 1.855 67 A HA -0.248 4.070 4.320 -0.003 0.000 0.215 67 A C 2.296 179.919 177.584 0.065 0.000 1.191 67 A CA 1.566 53.633 52.037 0.050 0.000 0.613 67 A CB -0.975 18.065 19.000 0.066 0.000 0.829 67 A HN 0.415 nan 8.150 nan 0.000 0.442 68 Y N 0.536 120.804 120.300 -0.053 0.000 2.036 68 Y HA -0.221 4.327 4.550 -0.003 0.000 0.273 68 Y C 2.458 178.264 175.900 -0.157 0.000 1.135 68 Y CA 2.422 60.472 58.100 -0.082 0.000 1.106 68 Y CB -0.558 37.862 38.460 -0.068 0.000 0.976 68 Y HN 0.295 nan 8.280 nan 0.000 0.483 69 K N -1.460 118.771 120.400 -0.282 0.000 2.097 69 K HA -0.170 4.149 4.320 -0.003 0.000 0.205 69 K C 0.701 176.752 176.600 -0.916 0.000 1.050 69 K CA 1.795 57.667 56.287 -0.690 0.000 0.938 69 K CB -0.256 31.822 32.500 -0.703 0.000 0.718 69 K HN 0.455 nan 8.250 nan 0.000 0.442 70 Y N -0.930 119.231 120.300 -0.232 0.000 2.682 70 Y HA 0.298 4.847 4.550 -0.001 0.000 0.251 70 Y C 0.723 176.476 175.900 -0.245 0.000 1.172 70 Y CA -0.195 57.735 58.100 -0.283 0.000 1.186 70 Y CB 1.102 39.235 38.460 -0.546 0.000 1.216 70 Y HN 0.146 nan 8.280 nan 0.000 0.540 71 G N 1.544 110.276 108.800 -0.113 0.000 2.341 71 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.292 71 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.292 71 G C -0.109 174.747 174.900 -0.072 0.000 1.021 71 G CA 0.085 45.138 45.100 -0.079 0.000 0.905 71 G HN 0.222 nan 8.290 nan 0.000 0.508 72 I N 0.343 120.870 120.570 -0.071 0.000 2.365 72 I HA 0.442 4.610 4.170 -0.003 0.000 0.291 72 I C 0.205 176.328 176.117 0.009 0.000 1.004 72 I CA -0.663 60.598 61.300 -0.065 0.000 1.311 72 I CB 1.422 39.345 38.000 -0.129 0.000 1.401 72 I HN 0.165 nan 8.210 nan 0.000 0.491 73 D N 4.834 125.269 120.400 0.059 0.000 2.423 73 D HA 0.526 5.164 4.640 -0.003 0.000 0.235 73 D C -1.188 175.183 176.300 0.119 0.000 1.011 73 D CA -0.359 53.703 54.000 0.103 0.000 0.963 73 D CB 2.487 43.382 40.800 0.157 0.000 1.349 73 D HN 0.103 nan 8.370 nan 0.000 0.508 74 V N 2.851 122.822 119.914 0.095 0.000 2.384 74 V HA 0.378 4.497 4.120 -0.003 0.000 0.287 74 V C 0.175 176.311 176.094 0.069 0.000 1.020 74 V CA -0.648 61.701 62.300 0.082 0.000 0.850 74 V CB 1.025 32.886 31.823 0.062 0.000 0.987 74 V HN 0.440 nan 8.190 nan 0.000 0.436 75 L N 3.967 125.228 121.223 0.063 0.000 2.431 75 L HA 0.717 5.056 4.340 -0.003 0.000 0.260 75 L C 1.349 178.230 176.870 0.018 0.000 1.098 75 L CA 0.297 55.152 54.840 0.024 0.000 0.800 75 L CB 0.937 42.996 42.059 0.001 0.000 1.210 75 L HN 0.849 nan 8.230 nan 0.000 0.465 76 A N 1.586 124.407 122.820 0.002 0.000 5.175 76 A HA -0.261 4.058 4.320 -0.003 0.000 0.332 76 A C 1.361 178.958 177.584 0.020 0.000 1.800 76 A CA 2.112 54.149 52.037 -0.000 0.000 0.707 76 A CB -2.122 16.871 19.000 -0.011 0.000 1.405 76 A HN 2.014 nan 8.150 nan 0.000 0.388 77 G N -3.514 105.296 108.800 0.018 0.000 2.143 77 G HA2 0.108 4.066 3.960 -0.003 0.000 0.249 77 G HA3 0.108 4.066 3.960 -0.003 0.000 0.249 77 G C 0.317 175.260 174.900 0.071 0.000 0.981 77 G CA 0.846 45.968 45.100 0.036 0.000 0.665 77 G HN 1.974 nan 8.290 nan 0.000 0.528 78 V N 1.914 121.868 119.914 0.066 0.000 2.311 78 V HA 0.509 4.627 4.120 -0.003 0.000 0.275 78 V C 0.543 176.671 176.094 0.057 0.000 1.022 78 V CA -0.528 61.861 62.300 0.148 0.000 0.830 78 V CB 1.230 33.103 31.823 0.083 0.000 1.012 78 V HN 0.320 nan 8.190 nan 0.000 0.452 79 I N 4.546 125.174 120.570 0.097 0.000 2.306 79 I HA 0.321 4.490 4.170 -0.003 0.000 0.288 79 I C 0.193 176.372 176.117 0.103 0.000 1.036 79 I CA -0.421 60.884 61.300 0.008 0.000 1.221 79 I CB 0.821 38.831 38.000 0.016 0.000 1.385 79 I HN 0.506 nan 8.210 nan 0.000 0.472 80 D N 6.014 126.450 120.400 0.060 0.000 2.399 80 D HA -0.047 4.592 4.640 -0.003 0.000 0.241 80 D C 1.096 177.476 176.300 0.134 0.000 1.133 80 D CA -0.050 54.011 54.000 0.103 0.000 0.890 80 D CB 1.595 42.432 40.800 0.061 0.000 1.201 80 D HN 0.563 nan 8.370 nan 0.000 0.432 81 E N 1.384 121.651 120.200 0.110 0.000 2.267 81 E HA -0.193 4.156 4.350 -0.003 0.000 0.197 81 E C 0.575 177.221 176.600 0.077 0.000 0.998 81 E CA 0.913 57.362 56.400 0.083 0.000 0.830 81 E CB 0.164 29.903 29.700 0.065 0.000 0.751 81 E HN 0.514 nan 8.360 nan 0.000 0.491 82 D N -0.961 119.493 120.400 0.090 0.000 2.395 82 D HA -0.105 4.533 4.640 -0.003 0.000 0.226 82 D C -0.209 176.170 176.300 0.132 0.000 1.146 82 D CA -0.512 53.536 54.000 0.080 0.000 0.830 82 D CB -0.939 39.897 40.800 0.060 0.000 0.958 82 D HN 0.029 nan 8.370 nan 0.000 0.501 83 Y N 0.964 121.267 120.300 0.005 0.000 2.350 83 Y HA 0.342 4.891 4.550 -0.003 0.000 0.340 83 Y C 1.087 176.984 175.900 -0.005 0.000 1.006 83 Y CA -0.365 57.736 58.100 0.003 0.000 1.166 83 Y CB 1.889 40.355 38.460 0.009 0.000 1.168 83 Y HN -0.141 nan 8.280 nan 0.000 0.502 84 T N 3.354 117.641 114.554 -0.445 0.000 3.023 84 T HA 0.295 4.643 4.350 -0.003 0.000 0.253 84 T C 0.815 175.157 174.700 -0.597 0.000 1.038 84 T CA 0.517 62.378 62.100 -0.399 0.000 0.962 84 T CB -0.551 68.196 68.868 -0.201 0.000 1.018 84 T HN 0.862 nan 8.240 nan 0.000 0.521 85 G N 0.444 108.519 108.800 -1.210 0.000 2.489 85 G HA2 0.346 4.305 3.960 -0.003 0.000 0.271 85 G HA3 0.346 4.305 3.960 -0.003 0.000 0.271 85 G C -0.573 174.010 174.900 -0.528 0.000 1.427 85 G CA -0.515 44.102 45.100 -0.804 0.000 1.057 85 G HN 0.464 nan 8.290 nan 0.000 0.532 86 E N -1.029 119.104 120.200 -0.112 0.000 2.283 86 E HA 0.321 4.669 4.350 -0.003 0.000 0.278 86 E C -0.458 176.284 176.600 0.237 0.000 1.027 86 E CA -0.584 55.841 56.400 0.042 0.000 0.843 86 E CB 1.304 31.026 29.700 0.038 0.000 1.062 86 E HN 0.056 nan 8.360 nan 0.000 0.401 87 V N 4.842 124.869 119.914 0.189 0.000 2.446 87 V HA 0.043 4.161 4.120 -0.003 0.000 0.276 87 V C 0.189 176.349 176.094 0.111 0.000 1.030 87 V CA 0.289 62.701 62.300 0.186 0.000 1.033 87 V CB 0.530 32.420 31.823 0.112 0.000 0.993 87 V HN 0.561 nan 8.190 nan 0.000 0.477 88 K N 3.863 124.319 120.400 0.094 0.000 2.182 88 K HA 0.635 4.953 4.320 -0.003 0.000 0.262 88 K C -0.992 175.632 176.600 0.040 0.000 0.957 88 K CA -0.402 55.921 56.287 0.060 0.000 0.842 88 K CB 1.932 34.466 32.500 0.056 0.000 1.099 88 K HN 0.408 nan 8.250 nan 0.000 0.438 89 V N 5.588 125.528 119.914 0.042 0.000 2.350 89 V HA 0.396 4.514 4.120 -0.003 0.000 0.285 89 V C -0.228 175.895 176.094 0.048 0.000 1.014 89 V CA -0.729 61.596 62.300 0.042 0.000 0.831 89 V CB 1.015 32.866 31.823 0.047 0.000 1.000 89 V HN 0.642 nan 8.190 nan 0.000 0.433 90 I N 6.512 127.110 120.570 0.046 0.000 2.308 90 I HA 0.296 4.464 4.170 -0.003 0.000 0.293 90 I C -0.174 175.993 176.117 0.083 0.000 1.078 90 I CA 0.074 61.408 61.300 0.058 0.000 1.292 90 I CB 0.443 38.468 38.000 0.042 0.000 1.423 90 I HN 0.358 nan 8.210 nan 0.000 0.493 91 L N 6.762 128.046 121.223 0.101 0.000 2.343 91 L HA 0.437 4.776 4.340 -0.003 0.000 0.275 91 L C -0.773 176.210 176.870 0.189 0.000 1.056 91 L CA -0.816 54.099 54.840 0.126 0.000 0.804 91 L CB 1.413 43.538 42.059 0.110 0.000 1.203 91 L HN 0.483 nan 8.230 nan 0.000 0.440 92 Y N 2.537 122.859 120.300 0.038 0.000 2.338 92 Y HA 0.301 4.849 4.550 -0.003 0.000 0.333 92 Y C -0.160 175.761 175.900 0.034 0.000 0.968 92 Y CA -0.828 57.292 58.100 0.033 0.000 1.123 92 Y CB 1.355 39.829 38.460 0.024 0.000 1.165 92 Y HN 0.526 nan 8.280 nan 0.000 0.452 93 N N 4.123 122.500 118.700 -0.538 0.000 2.401 93 N HA 0.050 4.789 4.740 -0.003 0.000 0.255 93 N C 0.381 175.453 175.510 -0.731 0.000 1.110 93 N CA 0.487 53.266 53.050 -0.453 0.000 0.949 93 N CB 1.614 39.975 38.487 -0.210 0.000 1.110 93 N HN 0.878 nan 8.380 nan 0.000 0.490 94 T N 0.897 115.180 114.554 -0.451 0.000 3.043 94 T HA -0.031 4.317 4.350 -0.003 0.000 0.263 94 T C 0.915 175.520 174.700 -0.158 0.000 1.094 94 T CA 0.860 62.791 62.100 -0.281 0.000 1.127 94 T CB 0.028 68.840 68.868 -0.093 0.000 0.905 94 T HN 0.722 nan 8.240 nan 0.000 0.490 95 T N -0.449 114.023 114.554 -0.138 0.000 2.824 95 T HA 0.276 4.624 4.350 -0.003 0.000 0.277 95 T C 0.951 175.615 174.700 -0.061 0.000 0.975 95 T CA -0.615 61.438 62.100 -0.078 0.000 0.966 95 T CB 0.976 69.814 68.868 -0.050 0.000 1.054 95 T HN -0.171 nan 8.240 nan 0.000 0.533 96 E N 0.213 120.393 120.200 -0.034 0.000 2.481 96 E HA 0.036 4.384 4.350 -0.003 0.000 0.195 96 E C 0.830 177.427 176.600 -0.005 0.000 1.047 96 E CA 0.191 56.580 56.400 -0.019 0.000 0.867 96 E CB 0.151 29.843 29.700 -0.014 0.000 0.858 96 E HN 0.657 nan 8.360 nan 0.000 0.513 97 R N 0.757 121.261 120.500 0.006 0.000 2.599 97 R HA 0.311 4.650 4.340 -0.003 0.000 0.295 97 R C -0.626 175.705 176.300 0.052 0.000 0.963 97 R CA -0.767 55.351 56.100 0.029 0.000 0.883 97 R CB 1.212 31.538 30.300 0.045 0.000 1.171 97 R HN -0.355 nan 8.270 nan 0.000 0.450 98 D N 1.503 121.929 120.400 0.044 0.000 2.383 98 D HA -0.098 4.541 4.640 -0.003 0.000 0.233 98 D C -0.955 175.419 176.300 0.124 0.000 1.233 98 D CA 0.785 54.817 54.000 0.054 0.000 0.881 98 D CB 0.322 41.133 40.800 0.018 0.000 1.212 98 D HN 0.523 nan 8.370 nan 0.000 0.467 99 Y N 1.063 121.333 120.300 -0.051 0.000 2.373 99 Y HA 0.287 4.837 4.550 -0.001 0.000 0.336 99 Y C -0.454 175.385 175.900 -0.102 0.000 0.979 99 Y CA -1.234 56.810 58.100 -0.093 0.000 1.080 99 Y CB 0.851 39.249 38.460 -0.103 0.000 1.190 99 Y HN 0.232 nan 8.280 nan 0.000 0.446 100 I N 6.052 126.138 120.570 -0.806 0.000 2.472 100 I HA 0.477 4.645 4.170 -0.003 0.000 0.290 100 I C -1.228 174.383 176.117 -0.842 0.000 1.016 100 I CA -0.555 60.368 61.300 -0.628 0.000 1.348 100 I CB 1.058 38.839 38.000 -0.365 0.000 1.417 100 I HN 0.660 nan 8.210 nan 0.000 0.521 101 I N 6.087 126.387 120.570 -0.451 0.000 2.468 101 I HA 0.323 4.491 4.170 -0.003 0.000 0.284 101 I C -0.002 176.011 176.117 -0.174 0.000 1.038 101 I CA -0.699 60.416 61.300 -0.309 0.000 1.083 101 I CB 1.542 39.436 38.000 -0.177 0.000 1.223 101 I HN 0.500 nan 8.210 nan 0.000 0.443 102 K N 5.601 125.916 120.400 -0.142 0.000 2.098 102 K HA 0.437 4.756 4.320 -0.003 0.000 0.261 102 K C -0.130 176.437 176.600 -0.055 0.000 0.987 102 K CA -0.756 55.478 56.287 -0.088 0.000 0.916 102 K CB 1.464 33.917 32.500 -0.078 0.000 1.039 102 K HN 0.451 nan 8.250 nan 0.000 0.455 103 K N -0.301 120.075 120.400 -0.039 0.000 2.494 103 K HA -0.043 4.275 4.320 -0.003 0.000 0.273 103 K C 1.084 177.674 176.600 -0.015 0.000 0.970 103 K CA 1.178 57.452 56.287 -0.022 0.000 0.963 103 K CB 0.013 32.503 32.500 -0.017 0.000 0.913 103 K HN 0.879 nan 8.250 nan 0.000 0.502 104 G N 1.263 110.060 108.800 -0.005 0.000 2.304 104 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.252 104 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.252 104 G C -0.244 174.660 174.900 0.008 0.000 1.014 104 G CA 0.296 45.397 45.100 0.002 0.000 0.619 104 G HN 0.690 nan 8.290 nan 0.000 0.525 105 D N 1.014 121.416 120.400 0.003 0.000 2.443 105 D HA 0.317 4.955 4.640 -0.003 0.000 0.239 105 D C 1.036 177.354 176.300 0.031 0.000 1.136 105 D CA 0.150 54.159 54.000 0.014 0.000 0.879 105 D CB 0.353 41.155 40.800 0.003 0.000 1.195 105 D HN 0.397 nan 8.370 nan 0.000 0.443 106 R N 2.104 122.629 120.500 0.042 0.000 2.248 106 R HA 0.192 4.530 4.340 -0.003 0.000 0.337 106 R C 1.097 177.435 176.300 0.064 0.000 1.085 106 R CA -0.118 56.012 56.100 0.049 0.000 0.934 106 R CB 0.283 30.611 30.300 0.048 0.000 1.034 106 R HN 0.518 nan 8.270 nan 0.000 0.465 107 I N -1.290 119.318 120.570 0.064 0.000 3.956 107 I HA 0.415 4.583 4.170 -0.003 0.000 0.333 107 I C 0.449 176.608 176.117 0.070 0.000 1.302 107 I CA -0.106 61.241 61.300 0.079 0.000 1.122 107 I CB 0.450 38.496 38.000 0.076 0.000 1.013 107 I HN 0.443 nan 8.210 nan 0.000 0.405 108 A N 1.568 124.424 122.820 0.060 0.000 2.457 108 A HA 0.647 4.965 4.320 -0.003 0.000 0.305 108 A C -1.724 175.892 177.584 0.053 0.000 1.110 108 A CA -0.640 51.430 52.037 0.054 0.000 0.616 108 A CB 0.827 19.858 19.000 0.052 0.000 1.371 108 A HN 0.393 nan 8.150 nan 0.000 0.525 109 Q N -0.210 119.620 119.800 0.050 0.000 2.379 109 Q HA 0.729 5.068 4.340 -0.003 0.000 0.278 109 Q C -1.827 174.208 176.000 0.059 0.000 1.068 109 Q CA -0.839 54.999 55.803 0.058 0.000 0.816 109 Q CB 1.954 30.719 28.738 0.046 0.000 1.387 109 Q HN 0.995 nan 8.270 nan 0.000 0.413 110 L N 3.041 124.320 121.223 0.094 0.000 2.275 110 L HA 0.574 4.912 4.340 -0.003 0.000 0.288 110 L C -1.386 175.555 176.870 0.119 0.000 1.046 110 L CA -0.442 54.443 54.840 0.074 0.000 0.805 110 L CB 1.101 43.193 42.059 0.055 0.000 1.193 110 L HN 0.738 nan 8.230 nan 0.000 0.426 111 I N 6.288 126.866 120.570 0.013 0.000 2.418 111 I HA 0.258 4.427 4.170 -0.003 0.000 0.287 111 I C -0.599 175.464 176.117 -0.089 0.000 1.008 111 I CA -0.630 60.678 61.300 0.012 0.000 1.104 111 I CB 1.698 39.684 38.000 -0.024 0.000 1.264 111 I HN 0.441 nan 8.210 nan 0.000 0.438 112 L N 6.587 127.809 121.223 -0.003 0.000 2.404 112 L HA 0.282 4.620 4.340 -0.003 0.000 0.277 112 L C 0.231 177.068 176.870 -0.054 0.000 1.184 112 L CA -0.029 54.776 54.840 -0.059 0.000 1.013 112 L CB -0.510 41.563 42.059 0.022 0.000 1.318 112 L HN 0.586 nan 8.230 nan 0.000 0.435 113 E N 2.467 122.570 120.200 -0.161 0.000 2.229 113 E HA 0.161 4.510 4.350 -0.003 0.000 0.283 113 E C -0.454 176.215 176.600 0.115 0.000 1.030 113 E CA -0.400 55.989 56.400 -0.018 0.000 0.836 113 E CB 1.006 30.712 29.700 0.009 0.000 1.068 113 E HN 0.436 nan 8.360 nan 0.000 0.401 114 Q N 3.415 123.279 119.800 0.106 0.000 2.281 114 Q HA 0.211 4.550 4.340 -0.003 0.000 0.267 114 Q C -0.009 176.066 176.000 0.125 0.000 1.053 114 Q CA 0.189 56.056 55.803 0.107 0.000 0.905 114 Q CB 0.337 29.118 28.738 0.073 0.000 1.195 114 Q HN 0.496 nan 8.270 nan 0.000 0.398 115 I N -1.270 119.376 120.570 0.127 0.000 3.067 115 I HA 0.767 4.935 4.170 -0.003 0.000 0.312 115 I C -0.883 175.263 176.117 0.048 0.000 1.073 115 I CA -1.303 60.047 61.300 0.084 0.000 1.016 115 I CB 1.733 39.774 38.000 0.068 0.000 1.227 115 I HN 0.251 nan 8.210 nan 0.000 0.456 116 V N 1.275 121.203 119.914 0.023 0.000 2.604 116 V HA 0.460 4.578 4.120 -0.003 0.000 0.305 116 V C -0.208 175.888 176.094 0.002 0.000 1.043 116 V CA -0.025 62.285 62.300 0.016 0.000 0.888 116 V CB 1.938 33.768 31.823 0.013 0.000 0.995 116 V HN 0.910 nan 8.190 nan 0.000 0.429 117 T N 7.362 121.919 114.554 0.004 0.000 3.514 117 T HA 0.416 4.765 4.350 -0.003 0.000 0.259 117 T C -1.286 173.413 174.700 -0.002 0.000 1.466 117 T CA -0.796 61.302 62.100 -0.003 0.000 1.562 117 T CB -0.171 68.697 68.868 0.001 0.000 0.924 117 T HN 0.820 nan 8.240 nan 0.000 0.678 118 P HA 0.519 nan 4.420 nan 0.000 0.296 118 P C 0.481 177.778 177.300 -0.004 0.000 1.295 118 P CA -0.281 62.818 63.100 -0.002 0.000 0.754 118 P CB 0.310 32.009 31.700 -0.002 0.000 1.311 119 G N -1.461 107.337 108.800 -0.003 0.000 2.491 119 G HA2 0.495 4.454 3.960 -0.003 0.000 0.327 119 G HA3 0.495 4.454 3.960 -0.003 0.000 0.327 119 G C -1.049 173.848 174.900 -0.006 0.000 1.189 119 G CA -0.702 44.395 45.100 -0.004 0.000 0.956 119 G HN 0.349 nan 8.290 nan 0.000 0.491 120 V N 0.866 120.776 119.914 -0.006 0.000 2.364 120 V HA 0.527 4.645 4.120 -0.003 0.000 0.272 120 V C 0.604 176.694 176.094 -0.005 0.000 1.036 120 V CA -0.637 61.658 62.300 -0.007 0.000 0.880 120 V CB 0.816 32.634 31.823 -0.009 0.000 0.991 120 V HN 0.929 nan 8.190 nan 0.000 0.460 121 A N 5.834 128.651 122.820 -0.005 0.000 2.366 121 A HA 0.637 4.955 4.320 -0.003 0.000 0.322 121 A C -0.215 177.367 177.584 -0.004 0.000 1.397 121 A CA -0.420 51.615 52.037 -0.004 0.000 0.984 121 A CB 0.296 19.294 19.000 -0.003 0.000 1.149 121 A HN 0.682 nan 8.150 nan 0.000 0.540 122 V N 3.609 123.521 119.914 -0.004 0.000 2.427 122 V HA 0.163 4.282 4.120 -0.003 0.000 0.268 122 V C 0.667 176.759 176.094 -0.003 0.000 1.046 122 V CA -0.423 61.875 62.300 -0.004 0.000 0.970 122 V CB 1.094 32.914 31.823 -0.004 0.000 1.001 122 V HN 0.652 nan 8.190 nan 0.000 0.476 123 V N 7.245 127.157 119.914 -0.004 0.000 2.389 123 V HA 0.257 4.376 4.120 -0.003 0.000 0.264 123 V C 0.679 176.771 176.094 -0.003 0.000 1.049 123 V CA 0.154 62.453 62.300 -0.003 0.000 0.932 123 V CB 0.879 32.700 31.823 -0.003 0.000 1.011 123 V HN 0.808 nan 8.190 nan 0.000 0.475 124 L N 5.686 126.908 121.223 -0.002 0.000 1.868 124 L HA 0.215 4.554 4.340 -0.003 0.000 0.222 124 L C 1.080 177.949 176.870 -0.002 0.000 1.108 124 L CA 1.646 56.484 54.840 -0.002 0.000 0.822 124 L CB -0.193 41.865 42.059 -0.002 0.000 0.891 124 L HN 0.790 nan 8.230 nan 0.000 0.441 125 D N 0.000 120.399 120.400 -0.002 0.000 6.856 125 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 125 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 125 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683