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 2zpx_1_A DATA FIRST_RESID 8 DATA SEQUENCE PSDMPVAHVV ANPQAEGQLQ WLNRRANALL ANGVELRDNQ LVVPSEGLYL DATA SEQUENCE IYSQVLFSGQ GcPSTHVLLT HTISRITPAI NRPVNLLSAI RSPcQXXXXX DATA SEQUENCE XXXANPWYEP IYLGGVFQLE PGDRLSAEIN RPDYLDFAES GQVYFGIIAL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.295 177.300 -0.008 0.000 1.155 8 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 8 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 9 S N -0.227 115.468 115.700 -0.008 0.000 2.643 9 S HA 0.637 5.120 4.470 0.022 0.000 0.266 9 S C -1.140 173.455 174.600 -0.009 0.000 1.130 9 S CA 0.024 58.219 58.200 -0.008 0.000 0.817 9 S CB 2.040 65.237 63.200 -0.005 0.000 1.107 9 S HN -0.026 nan 8.310 nan 0.000 0.471 10 D N -1.033 119.360 120.400 -0.011 0.000 1.825 10 D HA 0.056 4.710 4.640 0.022 0.000 0.468 10 D C -0.131 176.159 176.300 -0.017 0.000 1.150 10 D CA -0.029 53.963 54.000 -0.013 0.000 1.197 10 D CB -0.297 40.493 40.800 -0.016 0.000 2.044 10 D HN 0.461 nan 8.370 nan 0.000 0.452 11 M N 1.472 121.056 119.600 -0.028 0.000 2.291 11 M HA 0.457 4.950 4.480 0.022 0.000 0.324 11 M C -2.413 173.868 176.300 -0.030 0.000 1.148 11 M CA -1.579 53.694 55.300 -0.044 0.000 1.104 11 M CB 0.193 32.748 32.600 -0.075 0.000 1.483 11 M HN -0.226 nan 8.290 nan 0.000 0.467 12 P HA 0.214 nan 4.420 nan 0.000 0.269 12 P C -0.951 176.360 177.300 0.018 0.000 1.209 12 P CA -0.189 62.925 63.100 0.023 0.000 0.776 12 P CB 0.681 32.441 31.700 0.101 0.000 0.876 13 V N 1.206 121.138 119.914 0.029 0.000 3.098 13 V HA 0.795 4.928 4.120 0.022 0.000 0.294 13 V C -1.986 174.109 176.094 0.001 0.000 1.351 13 V CA -0.564 61.750 62.300 0.023 0.000 0.999 13 V CB 1.916 33.752 31.823 0.022 0.000 1.104 13 V HN 0.705 nan 8.190 nan 0.000 0.438 14 A N 3.485 126.288 122.820 -0.028 0.000 2.547 14 A HA 0.855 5.188 4.320 0.022 0.000 0.297 14 A C -1.452 176.090 177.584 -0.070 0.000 1.056 14 A CA -0.123 51.864 52.037 -0.083 0.000 0.688 14 A CB 1.615 20.494 19.000 -0.201 0.000 1.282 14 A HN 1.849 nan 8.150 nan 0.000 0.400 15 H N 1.086 120.085 119.070 -0.119 0.000 2.643 15 H HA 0.445 5.014 4.556 0.020 0.000 0.229 15 H C -0.491 174.830 175.328 -0.012 0.000 1.410 15 H CA 0.049 56.061 56.048 -0.059 0.000 1.458 15 H CB 0.495 30.293 29.762 0.059 0.000 1.792 15 H HN 1.015 nan 8.280 nan 0.000 0.563 16 V N 1.386 121.125 119.914 -0.291 0.000 3.264 16 V HA 0.744 4.877 4.120 0.022 0.000 0.304 16 V C 0.065 176.173 176.094 0.023 0.000 1.086 16 V CA 0.171 62.422 62.300 -0.081 0.000 1.090 16 V CB 1.300 33.117 31.823 -0.009 0.000 1.112 16 V HN 0.450 nan 8.190 nan 0.000 0.472 17 V N -0.615 119.464 119.914 0.276 0.000 3.160 17 V HA 1.000 5.133 4.120 0.022 0.000 0.310 17 V C 0.370 176.739 176.094 0.459 0.000 1.181 17 V CA -0.575 61.967 62.300 0.403 0.000 1.047 17 V CB 0.950 32.924 31.823 0.251 0.000 1.068 17 V HN 1.866 nan 8.190 nan 0.000 0.441 18 A N 1.537 124.559 122.820 0.336 0.000 2.387 18 A HA 0.418 4.751 4.320 0.022 0.000 0.251 18 A C 0.318 177.869 177.584 -0.055 0.000 1.113 18 A CA 0.223 52.299 52.037 0.064 0.000 0.794 18 A CB -0.176 18.912 19.000 0.146 0.000 1.069 18 A HN 1.175 nan 8.150 nan 0.000 0.506 19 N N -0.192 118.358 118.700 -0.250 0.000 2.483 19 N HA 0.345 5.098 4.740 0.022 0.000 0.267 19 N C -2.438 172.610 175.510 -0.770 0.000 0.998 19 N CA -1.940 50.907 53.050 -0.340 0.000 0.918 19 N CB 1.760 40.111 38.487 -0.227 0.000 1.215 19 N HN 0.057 nan 8.380 nan 0.000 0.500 20 P HA -0.112 nan 4.420 nan 0.000 0.215 20 P C 0.860 177.803 177.300 -0.596 0.000 1.157 20 P CA 1.320 63.902 63.100 -0.863 0.000 0.868 20 P CB 0.450 31.944 31.700 -0.343 0.000 0.788 21 Q N -0.784 118.821 119.800 -0.325 0.000 2.436 21 Q HA 0.073 4.426 4.340 0.022 0.000 0.209 21 Q C 1.531 177.437 176.000 -0.157 0.000 0.965 21 Q CA 0.796 56.491 55.803 -0.180 0.000 0.910 21 Q CB -1.089 27.580 28.738 -0.114 0.000 0.980 21 Q HN 0.200 nan 8.270 nan 0.000 0.491 22 A N 1.379 124.061 122.820 -0.229 0.000 2.346 22 A HA -0.024 4.309 4.320 0.022 0.000 0.242 22 A C 0.590 178.157 177.584 -0.028 0.000 1.323 22 A CA -0.228 51.731 52.037 -0.130 0.000 0.940 22 A CB -0.467 18.444 19.000 -0.149 0.000 0.943 22 A HN 0.079 nan 8.150 nan 0.000 0.501 23 E N 0.556 120.762 120.200 0.011 0.000 2.786 23 E HA 0.065 4.428 4.350 0.022 0.000 0.229 23 E C 1.004 177.662 176.600 0.096 0.000 1.181 23 E CA 1.123 57.623 56.400 0.167 0.000 0.945 23 E CB -0.622 29.141 29.700 0.105 0.000 1.004 23 E HN 0.631 nan 8.360 nan 0.000 0.515 24 G N 3.846 112.714 108.800 0.113 0.000 4.366 24 G HA2 -0.115 3.858 3.960 0.022 0.000 0.194 24 G HA3 -0.115 3.858 3.960 0.022 0.000 0.194 24 G C 0.103 175.018 174.900 0.024 0.000 1.275 24 G CA -0.472 44.649 45.100 0.036 0.000 0.847 24 G HN 0.401 nan 8.290 nan 0.000 0.299 25 Q N -0.389 119.428 119.800 0.028 0.000 2.495 25 Q HA 0.590 4.943 4.340 0.022 0.000 0.283 25 Q C -1.005 174.983 176.000 -0.019 0.000 1.097 25 Q CA -0.703 55.093 55.803 -0.011 0.000 0.836 25 Q CB 2.271 30.985 28.738 -0.039 0.000 1.426 25 Q HN 0.327 nan 8.270 nan 0.000 0.459 26 L N 2.064 123.211 121.223 -0.127 0.000 2.288 26 L HA 0.302 4.655 4.340 0.022 0.000 0.283 26 L C -0.502 176.089 176.870 -0.465 0.000 1.072 26 L CA 0.018 54.679 54.840 -0.298 0.000 0.862 26 L CB 0.452 42.271 42.059 -0.401 0.000 1.245 26 L HN 0.498 nan 8.230 nan 0.000 0.432 27 Q N 4.061 123.636 119.800 -0.374 0.000 2.307 27 Q HA 0.274 4.627 4.340 0.022 0.000 0.262 27 Q C -1.588 174.244 176.000 -0.280 0.000 0.961 27 Q CA -0.649 54.974 55.803 -0.298 0.000 0.882 27 Q CB 1.250 29.907 28.738 -0.136 0.000 1.264 27 Q HN 0.552 nan 8.270 nan 0.000 0.446 28 W N 4.892 126.217 121.300 0.042 0.000 2.315 28 W HA 0.471 5.143 4.660 0.019 0.000 0.316 28 W C -0.558 175.982 176.519 0.036 0.000 1.211 28 W CA -0.629 56.752 57.345 0.060 0.000 1.201 28 W CB 0.692 30.221 29.460 0.115 0.000 1.184 28 W HN 0.407 nan 8.180 nan 0.000 0.544 29 L N 3.021 124.418 121.223 0.291 0.000 2.309 29 L HA 0.483 4.836 4.340 0.022 0.000 0.261 29 L C 0.687 177.639 176.870 0.137 0.000 1.021 29 L CA -0.903 54.032 54.840 0.157 0.000 0.823 29 L CB 1.728 43.841 42.059 0.090 0.000 1.366 29 L HN 0.586 nan 8.230 nan 0.000 0.423 30 N N -0.491 118.263 118.700 0.090 0.000 2.372 30 N HA 0.003 4.756 4.740 0.022 0.000 0.242 30 N C 0.339 175.884 175.510 0.059 0.000 1.124 30 N CA -0.272 52.821 53.050 0.071 0.000 0.824 30 N CB 0.403 38.922 38.487 0.053 0.000 1.468 30 N HN 0.387 nan 8.380 nan 0.000 0.470 31 R N 1.716 122.244 120.500 0.047 0.000 3.097 31 R HA 0.147 4.500 4.340 0.022 0.000 0.212 31 R C -0.399 175.924 176.300 0.039 0.000 1.651 31 R CA 0.316 56.438 56.100 0.037 0.000 1.134 31 R CB -0.393 29.923 30.300 0.027 0.000 1.241 31 R HN 0.223 nan 8.270 nan 0.000 0.640 32 R N -0.252 120.276 120.500 0.046 0.000 2.643 32 R HA 0.286 4.639 4.340 0.022 0.000 0.269 32 R C 0.388 176.716 176.300 0.048 0.000 1.037 32 R CA -0.250 55.880 56.100 0.049 0.000 0.894 32 R CB 1.529 31.869 30.300 0.067 0.000 1.238 32 R HN 0.350 nan 8.270 nan 0.000 0.459 33 A N 2.296 125.140 122.820 0.039 0.000 1.862 33 A HA -0.217 4.116 4.320 0.022 0.000 0.217 33 A C 0.855 178.460 177.584 0.034 0.000 1.251 33 A CA 1.758 53.814 52.037 0.031 0.000 0.673 33 A CB -0.353 18.663 19.000 0.025 0.000 0.843 33 A HN 0.680 nan 8.150 nan 0.000 0.458 34 N N 0.542 119.265 118.700 0.040 0.000 2.466 34 N HA 0.431 5.184 4.740 0.022 0.000 0.251 34 N C -0.343 175.214 175.510 0.078 0.000 1.164 34 N CA 0.742 53.812 53.050 0.032 0.000 0.888 34 N CB 0.102 38.594 38.487 0.008 0.000 1.177 34 N HN 0.555 nan 8.380 nan 0.000 0.498 35 A N 0.292 123.176 122.820 0.107 0.000 2.354 35 A HA 0.861 5.194 4.320 0.022 0.000 0.321 35 A C -0.345 177.312 177.584 0.123 0.000 1.125 35 A CA -0.510 51.635 52.037 0.181 0.000 0.799 35 A CB 1.316 20.405 19.000 0.148 0.000 1.293 35 A HN 0.194 nan 8.150 nan 0.000 0.452 36 L N -0.086 121.223 121.223 0.143 0.000 2.303 36 L HA 0.855 5.208 4.340 0.022 0.000 0.256 36 L C -1.211 175.686 176.870 0.044 0.000 1.034 36 L CA -1.008 53.881 54.840 0.082 0.000 0.832 36 L CB 2.110 44.218 42.059 0.081 0.000 1.403 36 L HN 0.631 nan 8.230 nan 0.000 0.419 37 L N 1.407 122.644 121.223 0.023 0.000 3.566 37 L HA 0.647 5.001 4.340 0.022 0.000 0.216 37 L C -1.277 175.598 176.870 0.007 0.000 1.010 37 L CA 0.336 55.177 54.840 0.002 0.000 1.341 37 L CB 0.342 42.403 42.059 0.003 0.000 1.688 37 L HN 0.863 nan 8.230 nan 0.000 0.708 38 A N 1.914 124.738 122.820 0.008 0.000 2.529 38 A HA 0.807 5.140 4.320 0.022 0.000 0.296 38 A C -0.241 177.350 177.584 0.012 0.000 1.205 38 A CA -0.079 51.964 52.037 0.010 0.000 0.671 38 A CB 1.009 20.015 19.000 0.011 0.000 1.301 38 A HN 0.627 nan 8.150 nan 0.000 0.450 39 N N -0.718 117.990 118.700 0.012 0.000 2.756 39 N HA -0.190 4.563 4.740 0.022 0.000 0.248 39 N C 0.944 176.468 175.510 0.023 0.000 1.062 39 N CA 2.416 55.474 53.050 0.014 0.000 0.696 39 N CB -1.316 37.177 38.487 0.010 0.000 0.946 39 N HN 2.348 nan 8.380 nan 0.000 0.548 40 G N -2.462 106.350 108.800 0.020 0.000 2.420 40 G HA2 -0.347 3.626 3.960 0.022 0.000 0.221 40 G HA3 -0.347 3.626 3.960 0.022 0.000 0.221 40 G C 0.072 174.984 174.900 0.020 0.000 1.117 40 G CA 0.088 45.202 45.100 0.024 0.000 0.657 40 G HN 0.528 nan 8.290 nan 0.000 0.512 41 V N 2.057 121.985 119.914 0.023 0.000 2.599 41 V HA 0.470 4.603 4.120 0.022 0.000 0.300 41 V C 0.567 176.655 176.094 -0.009 0.000 1.034 41 V CA 0.733 63.035 62.300 0.003 0.000 1.115 41 V CB 1.287 33.108 31.823 -0.003 0.000 0.934 41 V HN 0.514 nan 8.190 nan 0.000 0.485 42 E N 2.407 122.597 120.200 -0.016 0.000 2.392 42 E HA 0.559 4.922 4.350 0.022 0.000 0.269 42 E C -1.479 175.116 176.600 -0.009 0.000 0.924 42 E CA -1.122 55.274 56.400 -0.007 0.000 0.784 42 E CB 2.546 32.247 29.700 0.002 0.000 1.292 42 E HN 0.475 nan 8.360 nan 0.000 0.447 43 L N 2.464 123.693 121.223 0.010 0.000 2.277 43 L HA 0.419 4.772 4.340 0.022 0.000 0.284 43 L C -1.149 175.749 176.870 0.047 0.000 1.028 43 L CA -0.003 54.858 54.840 0.034 0.000 0.835 43 L CB 0.403 42.495 42.059 0.055 0.000 1.215 43 L HN 0.387 nan 8.230 nan 0.000 0.425 44 R N 4.244 124.773 120.500 0.047 0.000 2.561 44 R HA 0.414 4.767 4.340 0.022 0.000 0.297 44 R C -0.846 175.487 176.300 0.056 0.000 0.969 44 R CA -0.762 55.364 56.100 0.043 0.000 0.879 44 R CB 1.473 31.788 30.300 0.026 0.000 1.178 44 R HN 0.632 nan 8.270 nan 0.000 0.445 45 D N 2.018 122.451 120.400 0.054 0.000 2.800 45 D HA -0.204 4.449 4.640 0.022 0.000 0.232 45 D C -0.406 175.946 176.300 0.086 0.000 1.137 45 D CA 1.077 55.110 54.000 0.054 0.000 0.718 45 D CB -0.810 40.014 40.800 0.040 0.000 1.084 45 D HN 0.848 nan 8.370 nan 0.000 0.432 46 N N -0.166 118.607 118.700 0.121 0.000 2.735 46 N HA -0.254 4.499 4.740 0.022 0.000 0.248 46 N C -0.976 174.707 175.510 0.287 0.000 1.083 46 N CA 1.692 54.870 53.050 0.214 0.000 0.703 46 N CB -0.398 38.178 38.487 0.149 0.000 1.005 46 N HN 0.635 nan 8.380 nan 0.000 0.550 47 Q N -0.553 119.365 119.800 0.196 0.000 2.416 47 Q HA 0.514 4.867 4.340 0.022 0.000 0.281 47 Q C -0.610 175.449 176.000 0.098 0.000 1.067 47 Q CA -0.921 54.984 55.803 0.171 0.000 0.809 47 Q CB 1.557 30.357 28.738 0.102 0.000 1.418 47 Q HN 0.151 nan 8.270 nan 0.000 0.411 48 L N 1.134 122.398 121.223 0.067 0.000 2.350 48 L HA 0.557 4.910 4.340 0.022 0.000 0.275 48 L C -0.618 176.214 176.870 -0.062 0.000 1.099 48 L CA -0.868 53.938 54.840 -0.056 0.000 0.808 48 L CB 1.190 43.120 42.059 -0.215 0.000 1.149 48 L HN 0.288 nan 8.230 nan 0.000 0.442 49 V N 3.214 123.087 119.914 -0.068 0.000 2.444 49 V HA 0.267 4.400 4.120 0.022 0.000 0.294 49 V C 0.048 176.090 176.094 -0.086 0.000 1.022 49 V CA -0.869 61.390 62.300 -0.069 0.000 0.850 49 V CB 1.919 33.721 31.823 -0.035 0.000 0.992 49 V HN 0.526 nan 8.190 nan 0.000 0.426 50 V N 4.019 123.849 119.914 -0.140 0.000 2.811 50 V HA 0.396 4.529 4.120 0.022 0.000 0.302 50 V C -1.927 174.141 176.094 -0.043 0.000 1.063 50 V CA -0.680 61.527 62.300 -0.156 0.000 1.088 50 V CB 0.908 32.490 31.823 -0.402 0.000 0.982 50 V HN 0.653 nan 8.190 nan 0.000 0.485 51 P HA 0.118 nan 4.420 nan 0.000 0.207 51 P C 0.542 177.883 177.300 0.069 0.000 1.208 51 P CA 0.879 64.013 63.100 0.057 0.000 0.908 51 P CB 0.075 31.822 31.700 0.077 0.000 0.744 52 S N -1.025 114.751 115.700 0.128 0.000 2.758 52 S HA 0.338 4.821 4.470 0.022 0.000 0.292 52 S C -0.066 174.632 174.600 0.164 0.000 1.131 52 S CA -0.758 57.511 58.200 0.114 0.000 0.997 52 S CB 0.760 64.014 63.200 0.089 0.000 1.111 52 S HN 0.058 nan 8.310 nan 0.000 0.552 53 E N -0.406 119.866 120.200 0.118 0.000 2.331 53 E HA 0.528 4.891 4.350 0.022 0.000 0.272 53 E C 0.179 176.877 176.600 0.163 0.000 1.036 53 E CA -0.074 56.402 56.400 0.127 0.000 0.864 53 E CB 0.294 30.038 29.700 0.073 0.000 1.035 53 E HN 0.982 nan 8.360 nan 0.000 0.408 54 G N 2.456 111.387 108.800 0.219 0.000 2.327 54 G HA2 0.131 4.104 3.960 0.022 0.000 0.291 54 G HA3 0.131 4.104 3.960 0.022 0.000 0.291 54 G C -1.536 173.514 174.900 0.249 0.000 1.290 54 G CA -0.999 44.203 45.100 0.170 0.000 0.857 54 G HN 0.496 nan 8.290 nan 0.000 0.520 55 L N 0.221 121.515 121.223 0.119 0.000 2.312 55 L HA 0.662 5.015 4.340 0.022 0.000 0.281 55 L C -0.793 176.148 176.870 0.118 0.000 1.070 55 L CA -0.674 54.258 54.840 0.152 0.000 0.805 55 L CB 1.152 43.246 42.059 0.058 0.000 1.174 55 L HN 0.528 nan 8.230 nan 0.000 0.434 56 Y N 2.295 122.647 120.300 0.086 0.000 2.545 56 Y HA 0.487 5.049 4.550 0.020 0.000 0.348 56 Y C -0.492 175.485 175.900 0.129 0.000 1.002 56 Y CA -0.924 57.225 58.100 0.082 0.000 1.039 56 Y CB 2.096 40.588 38.460 0.053 0.000 1.271 56 Y HN 0.280 nan 8.280 nan 0.000 0.467 57 L N 4.218 125.598 121.223 0.261 0.000 2.287 57 L HA 0.658 5.011 4.340 0.022 0.000 0.287 57 L C -1.283 175.737 176.870 0.250 0.000 1.022 57 L CA -0.506 54.490 54.840 0.262 0.000 0.814 57 L CB 0.285 42.480 42.059 0.227 0.000 1.217 57 L HN 0.477 nan 8.230 nan 0.000 0.420 58 I N 6.545 127.264 120.570 0.248 0.000 2.433 58 I HA 0.463 4.646 4.170 0.022 0.000 0.292 58 I C -1.023 175.187 176.117 0.154 0.000 1.001 58 I CA -0.770 60.574 61.300 0.073 0.000 1.119 58 I CB 1.457 39.467 38.000 0.016 0.000 1.289 58 I HN 0.680 nan 8.210 nan 0.000 0.438 59 Y N 3.326 123.677 120.300 0.084 0.000 2.615 59 Y HA 0.860 5.423 4.550 0.021 0.000 0.341 59 Y C -0.621 175.319 175.900 0.067 0.000 1.089 59 Y CA -1.376 56.740 58.100 0.028 0.000 1.049 59 Y CB 1.806 40.352 38.460 0.142 0.000 1.296 59 Y HN 0.490 nan 8.280 nan 0.000 0.470 60 S N 0.800 116.537 115.700 0.060 0.000 2.614 60 S HA 0.389 4.872 4.470 0.022 0.000 0.280 60 S C -2.280 172.214 174.600 -0.176 0.000 1.111 60 S CA -0.699 57.545 58.200 0.073 0.000 0.847 60 S CB 1.711 65.019 63.200 0.181 0.000 1.079 60 S HN 1.046 nan 8.310 nan 0.000 0.452 61 Q N 2.015 121.579 119.800 -0.394 0.000 2.416 61 Q HA 0.760 5.113 4.340 0.022 0.000 0.281 61 Q C -1.756 173.994 176.000 -0.418 0.000 1.067 61 Q CA -0.822 54.748 55.803 -0.387 0.000 0.809 61 Q CB 2.131 30.572 28.738 -0.494 0.000 1.418 61 Q HN 0.975 nan 8.270 nan 0.000 0.411 62 V N 0.431 120.101 119.914 -0.407 0.000 2.971 62 V HA 0.675 4.808 4.120 0.022 0.000 0.309 62 V C -1.559 174.257 176.094 -0.463 0.000 1.130 62 V CA -0.934 61.059 62.300 -0.512 0.000 0.964 62 V CB 1.925 33.243 31.823 -0.842 0.000 1.029 62 V HN 0.833 nan 8.190 nan 0.000 0.427 63 L N 3.641 124.600 121.223 -0.440 0.000 2.341 63 L HA 0.724 5.077 4.340 0.022 0.000 0.278 63 L C -1.419 175.189 176.870 -0.436 0.000 1.005 63 L CA -0.443 54.229 54.840 -0.280 0.000 0.818 63 L CB 1.785 43.814 42.059 -0.050 0.000 1.259 63 L HN 0.744 nan 8.230 nan 0.000 0.418 64 F N 2.141 122.106 119.950 0.024 0.000 2.458 64 F HA 0.547 5.084 4.527 0.016 0.000 0.330 64 F C 0.375 176.051 175.800 -0.207 0.000 1.082 64 F CA -0.388 57.612 58.000 0.001 0.000 0.995 64 F CB 2.128 41.244 39.000 0.194 0.000 1.170 64 F HN 0.274 nan 8.300 nan 0.000 0.478 65 S N 0.816 116.326 115.700 -0.317 0.000 2.540 65 S HA 0.877 5.360 4.470 0.022 0.000 0.275 65 S C -0.729 173.062 174.600 -1.348 0.000 1.123 65 S CA -0.393 57.196 58.200 -1.018 0.000 0.907 65 S CB 1.487 64.156 63.200 -0.885 0.000 1.081 65 S HN 1.043 nan 8.310 nan 0.000 0.476 66 G N 2.144 109.658 108.800 -2.142 0.000 2.696 66 G HA2 0.535 4.508 3.960 0.022 0.000 0.295 66 G HA3 0.535 4.508 3.960 0.022 0.000 0.295 66 G C -1.725 172.585 174.900 -0.984 0.000 1.398 66 G CA -0.620 43.468 45.100 -1.687 0.000 0.920 66 G HN 0.546 nan 8.290 nan 0.000 0.492 67 Q N 0.850 120.456 119.800 -0.323 0.000 2.730 67 Q HA 0.502 4.855 4.340 0.022 0.000 0.244 67 Q C 0.514 176.557 176.000 0.072 0.000 1.176 67 Q CA -0.053 55.685 55.803 -0.107 0.000 1.024 67 Q CB 0.812 29.512 28.738 -0.063 0.000 1.215 67 Q HN 1.759 nan 8.270 nan 0.000 0.542 68 G N 0.518 109.434 108.800 0.193 0.000 2.862 68 G HA2 -0.196 3.777 3.960 0.022 0.000 0.686 68 G HA3 -0.196 3.777 3.960 0.022 0.000 0.686 68 G C -0.330 174.767 174.900 0.329 0.000 1.134 68 G CA -0.966 44.283 45.100 0.249 0.000 0.791 68 G HN 0.565 nan 8.290 nan 0.000 0.592 69 c N 4.192 122.929 118.600 0.228 0.000 2.593 69 c HA 0.481 5.064 4.570 0.022 0.000 0.409 69 c C 0.638 174.787 174.090 0.099 0.000 1.304 69 c CA -0.148 56.253 56.329 0.121 0.000 2.007 69 c CB 0.709 43.191 42.510 -0.048 0.000 2.614 69 c HN 0.804 nan 8.230 nan 0.000 0.585 70 P HA -0.070 nan 4.420 nan 0.000 0.213 70 P C 1.050 178.392 177.300 0.071 0.000 1.170 70 P CA 1.790 64.946 63.100 0.093 0.000 0.893 70 P CB 0.227 31.993 31.700 0.109 0.000 0.784 71 S N -5.100 110.645 115.700 0.074 0.000 4.948 71 S HA 0.212 4.695 4.470 0.022 0.000 0.154 71 S C 1.148 175.760 174.600 0.020 0.000 1.026 71 S CA 0.666 58.926 58.200 0.101 0.000 1.308 71 S CB 0.501 63.848 63.200 0.245 0.000 1.915 71 S HN 0.177 nan 8.310 nan 0.000 0.680 72 T N 0.400 114.950 114.554 -0.006 0.000 4.643 72 T HA 0.099 4.462 4.350 0.022 0.000 0.307 72 T C -1.391 173.123 174.700 -0.310 0.000 0.936 72 T CA -0.087 61.885 62.100 -0.213 0.000 0.626 72 T CB -0.741 67.960 68.868 -0.278 0.000 0.965 72 T HN 0.462 nan 8.240 nan 0.000 0.670 73 H N 1.340 120.353 119.070 -0.094 0.000 2.638 73 H HA 0.654 5.225 4.556 0.024 0.000 0.232 73 H C -0.377 174.888 175.328 -0.106 0.000 1.756 73 H CA -0.144 55.852 56.048 -0.086 0.000 1.234 73 H CB 0.015 29.744 29.762 -0.054 0.000 1.616 73 H HN 0.126 nan 8.280 nan 0.000 0.510 74 V N 2.280 122.128 119.914 -0.110 0.000 2.531 74 V HA 0.351 4.484 4.120 0.022 0.000 0.301 74 V C -0.391 175.551 176.094 -0.253 0.000 1.034 74 V CA -0.757 61.432 62.300 -0.185 0.000 0.865 74 V CB 2.382 34.014 31.823 -0.317 0.000 0.995 74 V HN 0.396 nan 8.190 nan 0.000 0.424 75 L N 5.331 126.422 121.223 -0.219 0.000 2.409 75 L HA 0.551 4.904 4.340 0.022 0.000 0.272 75 L C -1.188 175.519 176.870 -0.273 0.000 0.980 75 L CA -0.592 54.114 54.840 -0.223 0.000 0.826 75 L CB 2.076 44.056 42.059 -0.133 0.000 1.268 75 L HN 0.316 nan 8.230 nan 0.000 0.407 76 L N 2.824 123.834 121.223 -0.356 0.000 2.295 76 L HA 0.657 5.010 4.340 0.022 0.000 0.285 76 L C 0.248 176.997 176.870 -0.201 0.000 1.035 76 L CA -0.054 54.475 54.840 -0.517 0.000 0.806 76 L CB 1.588 43.077 42.059 -0.950 0.000 1.214 76 L HN 0.689 nan 8.230 nan 0.000 0.426 77 T N -0.437 114.077 114.554 -0.067 0.000 2.912 77 T HA 0.498 4.861 4.350 0.022 0.000 0.299 77 T C -0.905 173.957 174.700 0.270 0.000 1.052 77 T CA -0.692 61.468 62.100 0.101 0.000 0.996 77 T CB 2.041 70.937 68.868 0.046 0.000 1.070 77 T HN 0.677 nan 8.240 nan 0.000 0.465 78 H N 1.061 120.208 119.070 0.129 0.000 2.667 78 H HA 0.617 5.184 4.556 0.018 0.000 0.353 78 H C -1.250 174.097 175.328 0.032 0.000 1.072 78 H CA -0.736 55.372 56.048 0.100 0.000 1.214 78 H CB 1.986 31.811 29.762 0.105 0.000 1.600 78 H HN 0.847 nan 8.280 nan 0.000 0.527 79 T N 5.674 120.123 114.554 -0.176 0.000 2.916 79 T HA 0.363 4.726 4.350 0.022 0.000 0.305 79 T C -0.392 174.116 174.700 -0.321 0.000 1.119 79 T CA -0.684 61.276 62.100 -0.233 0.000 1.008 79 T CB 1.540 70.356 68.868 -0.085 0.000 1.129 79 T HN 0.434 nan 8.240 nan 0.000 0.480 80 I N 2.377 122.779 120.570 -0.280 0.000 2.437 80 I HA 0.344 4.527 4.170 0.022 0.000 0.279 80 I C -0.016 175.980 176.117 -0.202 0.000 1.028 80 I CA -0.455 60.685 61.300 -0.265 0.000 1.142 80 I CB 1.346 39.189 38.000 -0.261 0.000 1.266 80 I HN 0.513 nan 8.210 nan 0.000 0.461 81 S N 5.653 121.259 115.700 -0.157 0.000 2.654 81 S HA 0.556 5.039 4.470 0.022 0.000 0.283 81 S C -0.157 174.370 174.600 -0.122 0.000 1.180 81 S CA -0.701 57.425 58.200 -0.123 0.000 1.021 81 S CB 2.148 65.301 63.200 -0.079 0.000 1.018 81 S HN 0.494 nan 8.310 nan 0.000 0.532 82 R N 0.740 121.172 120.500 -0.112 0.000 2.711 82 R HA 0.627 4.980 4.340 0.022 0.000 0.284 82 R C -1.849 174.413 176.300 -0.063 0.000 0.968 82 R CA -0.605 55.434 56.100 -0.102 0.000 0.924 82 R CB 0.868 31.093 30.300 -0.125 0.000 1.162 82 R HN 0.535 nan 8.270 nan 0.000 0.465 83 I N 1.929 122.467 120.570 -0.054 0.000 2.497 83 I HA 0.185 4.368 4.170 0.022 0.000 0.284 83 I C -0.116 175.980 176.117 -0.035 0.000 1.060 83 I CA -0.238 61.041 61.300 -0.036 0.000 1.071 83 I CB 2.061 40.046 38.000 -0.025 0.000 1.216 83 I HN 0.389 nan 8.210 nan 0.000 0.442 84 T N 7.246 121.783 114.554 -0.028 0.000 2.889 84 T HA 0.219 4.582 4.350 0.022 0.000 0.291 84 T C -1.604 173.085 174.700 -0.018 0.000 0.995 84 T CA -0.986 61.099 62.100 -0.025 0.000 1.092 84 T CB 1.431 70.288 68.868 -0.018 0.000 0.954 84 T HN 0.300 nan 8.240 nan 0.000 0.506 85 P HA -0.197 nan 4.420 nan 0.000 0.214 85 P C 1.294 178.589 177.300 -0.007 0.000 1.169 85 P CA 1.396 64.489 63.100 -0.011 0.000 0.908 85 P CB 0.084 31.778 31.700 -0.011 0.000 0.791 86 A N -0.477 122.339 122.820 -0.006 0.000 1.821 86 A HA -0.103 4.230 4.320 0.022 0.000 0.215 86 A C 0.945 178.526 177.584 -0.004 0.000 1.216 86 A CA 1.117 53.152 52.037 -0.003 0.000 0.615 86 A CB -1.819 17.180 19.000 -0.002 0.000 0.862 86 A HN 0.098 nan 8.150 nan 0.000 0.450 87 I N 1.319 121.887 120.570 -0.004 0.000 2.691 87 I HA -0.013 4.170 4.170 0.022 0.000 0.288 87 I C 0.301 176.414 176.117 -0.007 0.000 1.143 87 I CA 0.316 61.613 61.300 -0.004 0.000 1.364 87 I CB -0.980 37.018 38.000 -0.003 0.000 1.435 87 I HN 0.297 nan 8.210 nan 0.000 0.551 88 N N 7.019 125.716 118.700 -0.006 0.000 3.050 88 N HA 0.269 5.022 4.740 0.022 0.000 0.289 88 N C -0.709 174.796 175.510 -0.007 0.000 1.209 88 N CA -0.209 52.837 53.050 -0.007 0.000 1.154 88 N CB -0.004 38.480 38.487 -0.005 0.000 1.444 88 N HN 0.445 nan 8.380 nan 0.000 0.529 89 R N 1.599 122.093 120.500 -0.010 0.000 2.548 89 R HA 0.345 4.698 4.340 0.022 0.000 0.280 89 R C -2.792 173.499 176.300 -0.016 0.000 1.061 89 R CA -1.698 54.395 56.100 -0.010 0.000 0.915 89 R CB 1.823 32.118 30.300 -0.007 0.000 1.210 89 R HN 0.258 nan 8.270 nan 0.000 0.442 90 P HA 0.050 nan 4.420 nan 0.000 0.267 90 P C -0.936 176.347 177.300 -0.028 0.000 1.205 90 P CA -0.242 62.843 63.100 -0.026 0.000 0.765 90 P CB 0.733 32.419 31.700 -0.023 0.000 0.828 91 V N 3.209 123.099 119.914 -0.040 0.000 2.409 91 V HA 0.280 4.413 4.120 0.022 0.000 0.291 91 V C 0.293 176.355 176.094 -0.054 0.000 1.020 91 V CA -0.878 61.400 62.300 -0.035 0.000 0.848 91 V CB 1.331 33.136 31.823 -0.030 0.000 0.990 91 V HN 0.340 nan 8.190 nan 0.000 0.430 92 N N 3.958 122.636 118.700 -0.036 0.000 2.399 92 N HA 0.176 4.929 4.740 0.022 0.000 0.284 92 N C 0.881 176.366 175.510 -0.042 0.000 1.283 92 N CA 0.181 53.205 53.050 -0.043 0.000 0.972 92 N CB 0.462 38.938 38.487 -0.018 0.000 1.328 92 N HN 0.678 nan 8.380 nan 0.000 0.486 93 L N 1.221 122.373 121.223 -0.119 0.000 2.084 93 L HA 0.130 4.483 4.340 0.022 0.000 0.202 93 L C 0.311 177.164 176.870 -0.028 0.000 1.074 93 L CA 0.881 55.614 54.840 -0.179 0.000 0.757 93 L CB -0.054 41.643 42.059 -0.604 0.000 0.918 93 L HN 0.308 nan 8.230 nan 0.000 0.444 94 L N -0.779 120.392 121.223 -0.086 0.000 2.438 94 L HA 0.454 4.807 4.340 0.022 0.000 0.270 94 L C -0.639 176.184 176.870 -0.079 0.000 0.972 94 L CA -0.060 54.765 54.840 -0.026 0.000 0.831 94 L CB 2.086 44.123 42.059 -0.038 0.000 1.273 94 L HN -0.129 nan 8.230 nan 0.000 0.405 95 S N 2.104 117.788 115.700 -0.026 0.000 2.536 95 S HA 0.959 5.443 4.470 0.022 0.000 0.271 95 S C -1.446 173.166 174.600 0.019 0.000 1.134 95 S CA -0.112 58.073 58.200 -0.026 0.000 0.897 95 S CB 1.988 65.181 63.200 -0.012 0.000 1.094 95 S HN 0.834 nan 8.310 nan 0.000 0.473 96 A N 3.407 126.252 122.820 0.043 0.000 2.572 96 A HA 0.873 5.206 4.320 0.022 0.000 0.295 96 A C -1.543 176.089 177.584 0.081 0.000 1.072 96 A CA -0.651 51.430 52.037 0.074 0.000 0.691 96 A CB 1.074 20.141 19.000 0.110 0.000 1.291 96 A HN 0.803 nan 8.150 nan 0.000 0.404 97 I N 0.492 121.096 120.570 0.057 0.000 2.934 97 I HA 0.676 4.859 4.170 0.022 0.000 0.306 97 I C -0.342 175.781 176.117 0.010 0.000 1.110 97 I CA -0.885 60.430 61.300 0.025 0.000 1.019 97 I CB 2.271 40.268 38.000 -0.005 0.000 1.227 97 I HN 0.566 nan 8.210 nan 0.000 0.434 98 R N 1.959 122.434 120.500 -0.041 0.000 2.626 98 R HA 0.469 4.822 4.340 0.022 0.000 0.274 98 R C -1.421 174.779 176.300 -0.167 0.000 1.031 98 R CA -0.724 55.335 56.100 -0.069 0.000 0.898 98 R CB 2.425 32.714 30.300 -0.019 0.000 1.222 98 R HN 0.769 nan 8.270 nan 0.000 0.455 99 S N 1.203 116.799 115.700 -0.174 0.000 2.532 99 S HA 0.359 4.842 4.470 0.022 0.000 0.256 99 S C -2.096 172.324 174.600 -0.299 0.000 1.298 99 S CA -1.123 56.930 58.200 -0.244 0.000 1.166 99 S CB 1.772 64.860 63.200 -0.186 0.000 1.022 99 S HN 0.288 nan 8.310 nan 0.000 0.480 100 P HA -0.021 nan 4.420 nan 0.000 0.210 100 P C 0.439 177.445 177.300 -0.490 0.000 1.189 100 P CA 0.505 63.251 63.100 -0.592 0.000 0.920 100 P CB -0.116 30.806 31.700 -1.296 0.000 0.782 101 c N -0.573 117.693 118.600 -0.556 0.000 2.835 101 c HA 0.183 4.766 4.570 0.022 0.000 0.340 101 c C 0.833 174.776 174.090 -0.245 0.000 1.387 101 c CA 0.056 56.162 56.329 -0.372 0.000 2.196 101 c CB -0.995 41.314 42.510 -0.335 0.000 2.473 101 c HN 0.334 nan 8.230 nan 0.000 0.757 112 N N -0.322 118.428 118.700 0.083 0.000 2.573 112 N HA -0.093 4.660 4.740 0.022 0.000 0.275 112 N C -2.960 172.646 175.510 0.160 0.000 1.208 112 N CA 1.154 54.271 53.050 0.112 0.000 0.688 112 N CB -1.264 37.287 38.487 0.107 0.000 0.882 112 N HN 0.556 nan 8.380 nan 0.000 0.548 113 P HA 0.365 nan 4.420 nan 0.000 0.274 113 P C -0.335 177.105 177.300 0.234 0.000 1.256 113 P CA -0.341 62.817 63.100 0.097 0.000 0.795 113 P CB 0.421 32.198 31.700 0.128 0.000 1.038 114 W N -0.256 121.062 121.300 0.030 0.000 3.259 114 W HA 0.446 5.119 4.660 0.021 0.000 0.331 114 W C -2.447 174.009 176.519 -0.104 0.000 1.144 114 W CA -0.678 56.690 57.345 0.039 0.000 1.227 114 W CB 0.201 29.645 29.460 -0.027 0.000 1.371 114 W HN 0.280 nan 8.180 nan 0.000 0.491 115 Y N 2.186 122.672 120.300 0.310 0.000 2.332 115 Y HA 0.304 4.865 4.550 0.018 0.000 0.326 115 Y C 0.031 176.103 175.900 0.285 0.000 0.978 115 Y CA -0.764 57.472 58.100 0.227 0.000 1.205 115 Y CB 1.780 40.300 38.460 0.100 0.000 1.131 115 Y HN 0.237 nan 8.280 nan 0.000 0.462 116 E N 6.086 126.551 120.200 0.443 0.000 2.207 116 E HA 0.301 4.664 4.350 0.022 0.000 0.250 116 E C -2.857 173.943 176.600 0.334 0.000 0.890 116 E CA -1.908 54.706 56.400 0.356 0.000 0.749 116 E CB 2.007 31.896 29.700 0.315 0.000 1.193 116 E HN 0.320 nan 8.360 nan 0.000 0.423 117 P HA 0.483 nan 4.420 nan 0.000 0.281 117 P C -0.210 177.195 177.300 0.174 0.000 1.264 117 P CA -0.591 62.600 63.100 0.153 0.000 0.824 117 P CB 1.735 33.520 31.700 0.142 0.000 1.092 118 I N 1.270 121.920 120.570 0.134 0.000 2.571 118 I HA 0.301 4.484 4.170 0.022 0.000 0.289 118 I C -1.245 175.007 176.117 0.225 0.000 1.115 118 I CA -0.820 60.599 61.300 0.198 0.000 1.045 118 I CB 2.373 40.520 38.000 0.246 0.000 1.238 118 I HN 0.357 nan 8.210 nan 0.000 0.424 119 Y N 7.114 127.505 120.300 0.151 0.000 2.409 119 Y HA 0.702 5.263 4.550 0.018 0.000 0.343 119 Y C -1.746 174.262 175.900 0.180 0.000 0.973 119 Y CA -0.806 57.391 58.100 0.161 0.000 1.064 119 Y CB 1.455 39.999 38.460 0.140 0.000 1.207 119 Y HN 0.361 nan 8.280 nan 0.000 0.452 120 L N 5.079 126.095 121.223 -0.346 0.000 2.385 120 L HA 0.840 5.193 4.340 0.022 0.000 0.273 120 L C -0.272 176.454 176.870 -0.240 0.000 0.990 120 L CA -0.618 54.129 54.840 -0.154 0.000 0.821 120 L CB 1.865 43.829 42.059 -0.159 0.000 1.279 120 L HN 0.811 nan 8.230 nan 0.000 0.412 121 G N 0.758 109.621 108.800 0.103 0.000 2.706 121 G HA2 0.795 4.768 3.960 0.022 0.000 0.297 121 G HA3 0.795 4.768 3.960 0.022 0.000 0.297 121 G C -1.080 173.989 174.900 0.281 0.000 1.403 121 G CA -0.238 45.014 45.100 0.254 0.000 0.954 121 G HN 0.867 nan 8.290 nan 0.000 0.500 122 G N -1.288 107.707 108.800 0.323 0.000 2.387 122 G HA2 0.571 4.544 3.960 0.022 0.000 0.294 122 G HA3 0.571 4.544 3.960 0.022 0.000 0.294 122 G C -1.785 173.317 174.900 0.336 0.000 1.509 122 G CA -0.413 44.877 45.100 0.316 0.000 0.806 122 G HN 1.128 nan 8.290 nan 0.000 0.546 123 V N 0.637 120.590 119.914 0.065 0.000 2.398 123 V HA 0.801 4.934 4.120 0.022 0.000 0.286 123 V C -0.827 175.168 176.094 -0.164 0.000 1.026 123 V CA -0.425 61.921 62.300 0.077 0.000 0.868 123 V CB 0.773 32.604 31.823 0.014 0.000 0.982 123 V HN 0.556 nan 8.190 nan 0.000 0.443 124 F N 1.731 121.739 119.950 0.096 0.000 2.599 124 F HA 0.543 5.082 4.527 0.019 0.000 0.311 124 F C -0.060 175.803 175.800 0.106 0.000 1.076 124 F CA -0.984 57.063 58.000 0.078 0.000 0.937 124 F CB 2.068 41.099 39.000 0.050 0.000 1.282 124 F HN 0.364 nan 8.300 nan 0.000 0.460 125 Q N 2.640 122.591 119.800 0.253 0.000 2.337 125 Q HA 0.564 4.917 4.340 0.022 0.000 0.255 125 Q C -1.731 174.366 176.000 0.161 0.000 0.997 125 Q CA 0.262 56.177 55.803 0.187 0.000 0.925 125 Q CB 0.454 29.262 28.738 0.116 0.000 1.212 125 Q HN 0.634 nan 8.270 nan 0.000 0.436 126 L N 3.094 124.407 121.223 0.150 0.000 2.334 126 L HA 0.553 4.906 4.340 0.022 0.000 0.276 126 L C 0.089 176.967 176.870 0.015 0.000 1.014 126 L CA -1.012 53.827 54.840 -0.001 0.000 0.815 126 L CB 1.792 43.684 42.059 -0.278 0.000 1.268 126 L HN 0.511 nan 8.230 nan 0.000 0.428 127 E N 3.262 123.450 120.200 -0.020 0.000 2.204 127 E HA 0.323 4.686 4.350 0.022 0.000 0.276 127 E C -2.383 174.201 176.600 -0.026 0.000 0.974 127 E CA -2.014 54.386 56.400 -0.001 0.000 0.815 127 E CB 1.418 31.120 29.700 0.003 0.000 1.119 127 E HN 0.250 nan 8.360 nan 0.000 0.393 128 P HA -0.065 nan 4.420 nan 0.000 0.262 128 P C 0.641 177.930 177.300 -0.019 0.000 1.182 128 P CA 0.858 63.955 63.100 -0.005 0.000 0.761 128 P CB 0.498 32.208 31.700 0.017 0.000 0.795 129 G N 2.138 110.920 108.800 -0.032 0.000 2.195 129 G HA2 -0.163 3.811 3.960 0.022 0.000 0.224 129 G HA3 -0.163 3.811 3.960 0.022 0.000 0.224 129 G C -0.015 174.859 174.900 -0.044 0.000 0.990 129 G CA -0.284 44.798 45.100 -0.029 0.000 0.639 129 G HN 0.519 nan 8.290 nan 0.000 0.514 130 D N 0.513 120.871 120.400 -0.069 0.000 2.382 130 D HA 0.456 5.109 4.640 0.022 0.000 0.240 130 D C 0.834 177.083 176.300 -0.085 0.000 1.146 130 D CA 0.355 54.306 54.000 -0.083 0.000 0.897 130 D CB 0.495 41.224 40.800 -0.119 0.000 1.197 130 D HN 0.343 nan 8.370 nan 0.000 0.432 131 R N 1.250 121.709 120.500 -0.068 0.000 2.451 131 R HA 0.460 4.814 4.340 0.022 0.000 0.307 131 R C -0.696 175.576 176.300 -0.046 0.000 0.965 131 R CA -0.605 55.466 56.100 -0.048 0.000 0.865 131 R CB 1.156 31.442 30.300 -0.022 0.000 1.174 131 R HN 0.249 nan 8.270 nan 0.000 0.455 132 L N 1.793 122.995 121.223 -0.034 0.000 2.331 132 L HA 0.624 4.977 4.340 0.022 0.000 0.275 132 L C 0.055 176.995 176.870 0.117 0.000 1.022 132 L CA -0.553 54.291 54.840 0.006 0.000 0.812 132 L CB 2.015 44.064 42.059 -0.017 0.000 1.257 132 L HN 0.702 nan 8.230 nan 0.000 0.435 133 S N 1.062 116.794 115.700 0.054 0.000 2.607 133 S HA 0.898 5.381 4.470 0.022 0.000 0.273 133 S C -1.137 173.243 174.600 -0.366 0.000 1.148 133 S CA -0.745 57.425 58.200 -0.050 0.000 0.833 133 S CB 2.149 65.355 63.200 0.011 0.000 1.130 133 S HN 0.755 nan 8.310 nan 0.000 0.470 134 A N 1.221 123.717 122.820 -0.540 0.000 2.332 134 A HA 0.773 5.106 4.320 0.022 0.000 0.300 134 A C -0.520 177.080 177.584 0.027 0.000 1.153 134 A CA -0.605 51.161 52.037 -0.452 0.000 0.764 134 A CB 0.749 19.193 19.000 -0.927 0.000 1.174 134 A HN 0.803 nan 8.150 nan 0.000 0.467 135 E N 1.312 121.538 120.200 0.042 0.000 2.320 135 E HA 0.730 5.093 4.350 0.022 0.000 0.264 135 E C -0.849 175.863 176.600 0.187 0.000 0.923 135 E CA -0.787 55.670 56.400 0.094 0.000 0.796 135 E CB 2.717 32.438 29.700 0.035 0.000 1.262 135 E HN 0.734 nan 8.360 nan 0.000 0.428 136 I N -0.686 119.968 120.570 0.140 0.000 2.686 136 I HA 0.370 4.553 4.170 0.022 0.000 0.295 136 I C 0.589 176.786 176.117 0.133 0.000 1.114 136 I CA -0.989 60.431 61.300 0.200 0.000 1.038 136 I CB 1.809 39.955 38.000 0.243 0.000 1.238 136 I HN 0.424 nan 8.210 nan 0.000 0.420 137 N N 3.947 122.718 118.700 0.119 0.000 2.270 137 N HA -0.075 4.678 4.740 0.022 0.000 0.181 137 N C 0.315 175.864 175.510 0.065 0.000 1.016 137 N CA 0.919 54.006 53.050 0.062 0.000 0.870 137 N CB 0.045 38.547 38.487 0.026 0.000 0.979 137 N HN 0.599 nan 8.380 nan 0.000 0.431 138 R N 1.297 121.857 120.500 0.101 0.000 2.587 138 R HA 0.292 4.645 4.340 0.022 0.000 0.283 138 R C -1.983 174.429 176.300 0.187 0.000 1.472 138 R CA -1.644 54.536 56.100 0.133 0.000 1.578 138 R CB 0.967 31.391 30.300 0.207 0.000 1.130 138 R HN 0.277 nan 8.270 nan 0.000 0.602 139 P HA -0.083 nan 4.420 nan 0.000 0.244 139 P C 0.055 177.336 177.300 -0.031 0.000 1.211 139 P CA 0.722 63.847 63.100 0.041 0.000 0.760 139 P CB 0.363 32.063 31.700 0.000 0.000 0.961 140 D N -1.541 118.824 120.400 -0.059 0.000 2.327 140 D HA -0.119 4.534 4.640 0.022 0.000 0.205 140 D C 1.263 177.389 176.300 -0.290 0.000 0.989 140 D CA 0.433 54.310 54.000 -0.205 0.000 0.873 140 D CB -0.820 39.801 40.800 -0.298 0.000 0.955 140 D HN 0.250 nan 8.370 nan 0.000 0.515 141 Y N 0.879 121.190 120.300 0.019 0.000 2.457 141 Y HA 0.271 4.836 4.550 0.026 0.000 0.263 141 Y C 1.267 177.198 175.900 0.051 0.000 1.164 141 Y CA -0.596 57.533 58.100 0.049 0.000 1.274 141 Y CB 0.556 39.138 38.460 0.204 0.000 1.097 141 Y HN -0.092 nan 8.280 nan 0.000 0.523 142 L N 1.556 122.797 121.223 0.030 0.000 2.485 142 L HA -0.032 4.321 4.340 0.022 0.000 0.275 142 L C 0.039 176.586 176.870 -0.538 0.000 1.207 142 L CA 0.756 55.422 54.840 -0.291 0.000 0.855 142 L CB 0.497 42.276 42.059 -0.466 0.000 1.114 142 L HN 0.157 nan 8.230 nan 0.000 0.485 143 D N 4.983 125.079 120.400 -0.507 0.000 2.513 143 D HA 0.106 4.759 4.640 0.022 0.000 0.295 143 D C -0.593 175.583 176.300 -0.206 0.000 1.202 143 D CA -0.446 53.322 54.000 -0.386 0.000 0.849 143 D CB 0.348 41.022 40.800 -0.210 0.000 1.116 143 D HN 0.326 nan 8.370 nan 0.000 0.502 144 F N 0.671 120.599 119.950 -0.037 0.000 2.833 144 F HA 0.488 5.029 4.527 0.023 0.000 0.327 144 F C 1.254 177.062 175.800 0.013 0.000 1.184 144 F CA -1.353 56.640 58.000 -0.012 0.000 1.328 144 F CB -0.908 38.072 39.000 -0.032 0.000 1.440 144 F HN 0.101 nan 8.300 nan 0.000 0.569 145 A N -0.232 122.746 122.820 0.262 0.000 1.824 145 A HA -0.013 4.320 4.320 0.022 0.000 0.215 145 A C 1.354 179.031 177.584 0.154 0.000 1.209 145 A CA 1.182 53.337 52.037 0.197 0.000 0.614 145 A CB -0.256 18.829 19.000 0.141 0.000 0.852 145 A HN 0.377 nan 8.150 nan 0.000 0.447 146 E N 0.042 120.321 120.200 0.132 0.000 2.232 146 E HA 0.504 4.867 4.350 0.022 0.000 0.265 146 E C -0.397 176.276 176.600 0.122 0.000 1.001 146 E CA -0.624 55.839 56.400 0.106 0.000 0.870 146 E CB 0.976 30.724 29.700 0.081 0.000 1.175 146 E HN 0.229 nan 8.360 nan 0.000 0.407 147 S N -0.114 115.648 115.700 0.103 0.000 2.568 147 S HA 0.348 4.831 4.470 0.022 0.000 0.282 147 S C 1.172 175.857 174.600 0.141 0.000 1.338 147 S CA 0.683 58.953 58.200 0.117 0.000 1.045 147 S CB 0.364 63.616 63.200 0.086 0.000 0.873 147 S HN 0.764 nan 8.310 nan 0.000 0.516 148 G N 1.687 110.601 108.800 0.189 0.000 2.179 148 G HA2 -0.297 3.676 3.960 0.022 0.000 0.260 148 G HA3 -0.297 3.676 3.960 0.022 0.000 0.260 148 G C 0.682 175.786 174.900 0.340 0.000 0.977 148 G CA 0.641 45.878 45.100 0.229 0.000 0.641 148 G HN 0.665 nan 8.290 nan 0.000 0.533 149 Q N -0.949 119.019 119.800 0.281 0.000 2.187 149 Q HA 0.315 4.668 4.340 0.022 0.000 0.199 149 Q C 0.549 176.680 176.000 0.217 0.000 0.957 149 Q CA 1.413 57.360 55.803 0.241 0.000 0.857 149 Q CB 0.480 29.319 28.738 0.168 0.000 0.929 149 Q HN 0.485 nan 8.270 nan 0.000 0.453 150 V N 1.001 121.080 119.914 0.275 0.000 2.569 150 V HA 0.358 4.491 4.120 0.022 0.000 0.301 150 V C -1.225 175.111 176.094 0.403 0.000 1.044 150 V CA -0.950 61.455 62.300 0.175 0.000 0.874 150 V CB 0.941 32.825 31.823 0.101 0.000 1.002 150 V HN 0.227 nan 8.190 nan 0.000 0.424 151 Y N 3.377 123.886 120.300 0.348 0.000 2.705 151 Y HA 0.905 5.468 4.550 0.021 0.000 0.332 151 Y C -1.667 174.287 175.900 0.091 0.000 1.221 151 Y CA -2.049 56.208 58.100 0.261 0.000 1.059 151 Y CB 1.781 40.311 38.460 0.117 0.000 1.298 151 Y HN 0.484 nan 8.280 nan 0.000 0.459 152 F N 0.674 120.424 119.950 -0.334 0.000 2.623 152 F HA 0.813 5.352 4.527 0.020 0.000 0.323 152 F C -0.898 174.516 175.800 -0.643 0.000 1.158 152 F CA -0.745 56.862 58.000 -0.656 0.000 1.030 152 F CB 1.755 39.837 39.000 -1.531 0.000 1.280 152 F HN 1.029 nan 8.300 nan 0.000 0.474 153 G N 4.334 112.456 108.800 -1.129 0.000 2.684 153 G HA2 0.748 4.721 3.960 0.022 0.000 0.290 153 G HA3 0.748 4.721 3.960 0.022 0.000 0.290 153 G C -2.097 172.024 174.900 -1.297 0.000 1.425 153 G CA -0.468 43.891 45.100 -1.236 0.000 0.822 153 G HN 1.078 nan 8.290 nan 0.000 0.482 154 I N -2.118 118.076 120.570 -0.626 0.000 3.102 154 I HA 0.918 5.101 4.170 0.022 0.000 0.310 154 I C -1.473 174.653 176.117 0.016 0.000 1.246 154 I CA -1.521 59.631 61.300 -0.246 0.000 0.979 154 I CB 2.174 40.061 38.000 -0.189 0.000 1.267 154 I HN 0.728 nan 8.210 nan 0.000 0.451 155 I N 2.301 122.945 120.570 0.123 0.000 2.775 155 I HA 0.843 5.026 4.170 0.022 0.000 0.295 155 I C -1.114 174.938 176.117 -0.109 0.000 1.287 155 I CA -0.505 60.828 61.300 0.055 0.000 1.029 155 I CB 2.181 40.232 38.000 0.085 0.000 1.282 155 I HN 1.011 nan 8.210 nan 0.000 0.426 156 A N 7.557 130.191 122.820 -0.310 0.000 2.309 156 A HA 0.715 5.048 4.320 0.022 0.000 0.290 156 A C -0.590 176.801 177.584 -0.321 0.000 1.206 156 A CA -0.375 51.265 52.037 -0.662 0.000 0.850 156 A CB -0.075 18.517 19.000 -0.681 0.000 1.118 156 A HN 0.728 nan 8.150 nan 0.000 0.523 157 L N 0.000 121.062 121.223 -0.268 0.000 2.949 157 L HA 0.000 4.353 4.340 0.022 0.000 0.249 157 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 157 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502