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 1rif_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIKVHFHDF SHVRIDCEES TFHELRDFFS FEADGYRFNP RFRYGNWDGR DATA SEQUENCE IRLLDYNRLL PFGLVGQIKK FCDNFGYKAW IDPQINEKEE LSRKDFDEWL DATA SEQUENCE SKLEIYSGNK RIEPHWYQKD AVFEGLVNRR RILNLPTSAG RSLIQALLAR DATA SEQUENCE YYLENYEGKI LIIVPTTALT TQMADDFVDY RLFSHAMIKK IGGGASKDDK DATA SEQUENCE YKNDAPVVVG TWQTVVKQPK EWFSQFGMMM NDECHLATGK SISSIISGLN DATA SEQUENCE NCMFKFGLSG SLRDGKANIM QYVGMFGEIF KP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 D N 3.216 123.655 120.400 0.064 0.000 2.097 2 D HA 0.130 4.770 4.640 -0.001 0.000 0.195 2 D C 0.290 176.564 176.300 -0.043 0.000 0.989 2 D CA 1.733 55.737 54.000 0.007 0.000 0.827 2 D CB 0.181 41.003 40.800 0.037 0.000 0.966 2 D HN 0.587 nan 8.370 nan 0.000 0.456 3 I N -0.176 120.402 120.570 0.014 0.000 2.647 3 I HA 0.294 4.463 4.170 -0.001 0.000 0.295 3 I C -0.376 175.802 176.117 0.102 0.000 1.078 3 I CA -0.732 60.582 61.300 0.023 0.000 1.048 3 I CB 2.480 40.484 38.000 0.007 0.000 1.239 3 I HN -0.427 nan 8.210 nan 0.000 0.421 4 K N 4.858 125.330 120.400 0.120 0.000 2.535 4 K HA 0.550 4.869 4.320 -0.001 0.000 0.253 4 K C -1.370 175.294 176.600 0.108 0.000 0.953 4 K CA -0.561 55.849 56.287 0.205 0.000 0.863 4 K CB 2.501 35.144 32.500 0.238 0.000 1.111 4 K HN 0.273 nan 8.250 nan 0.000 0.431 5 V N 3.965 123.865 119.914 -0.024 0.000 2.350 5 V HA 0.240 4.360 4.120 -0.001 0.000 0.276 5 V C -0.410 175.552 176.094 -0.220 0.000 1.028 5 V CA -0.818 61.423 62.300 -0.098 0.000 0.860 5 V CB 0.590 32.319 31.823 -0.157 0.000 0.990 5 V HN 0.682 nan 8.190 nan 0.000 0.453 6 H N 3.205 122.279 119.070 0.007 0.000 2.525 6 H HA 0.506 5.061 4.556 -0.001 0.000 0.340 6 H C -0.476 174.839 175.328 -0.022 0.000 1.168 6 H CA -0.623 55.463 56.048 0.063 0.000 1.247 6 H CB 1.146 30.979 29.762 0.118 0.000 1.568 6 H HN 0.589 nan 8.280 nan 0.000 0.536 7 F N 1.536 121.502 119.950 0.027 0.000 2.418 7 F HA 0.233 4.760 4.527 -0.001 0.000 0.341 7 F C -0.025 175.791 175.800 0.028 0.000 1.120 7 F CA 0.111 58.063 58.000 -0.080 0.000 1.232 7 F CB 0.352 39.297 39.000 -0.091 0.000 1.175 7 F HN 0.663 nan 8.300 nan 0.000 0.569 8 H N 4.697 123.311 119.070 -0.759 0.000 2.888 8 H HA 0.229 4.785 4.556 -0.001 0.000 0.280 8 H C -0.987 173.992 175.328 -0.581 0.000 1.431 8 H CA -0.353 55.451 56.048 -0.408 0.000 1.573 8 H CB -0.173 29.446 29.762 -0.239 0.000 1.924 8 H HN 0.785 nan 8.280 nan 0.000 0.645 9 D N 0.897 120.887 120.400 -0.684 0.000 10.615 9 D HA -0.316 4.324 4.640 -0.001 0.000 0.361 9 D C -0.442 175.539 176.300 -0.532 0.000 3.007 9 D CA 1.110 54.834 54.000 -0.459 0.000 2.426 9 D CB -0.768 39.933 40.800 -0.164 0.000 1.099 9 D HN 0.356 nan 8.370 nan 0.000 1.009 10 F N -0.369 119.604 119.950 0.039 0.000 2.811 10 F HA 0.125 4.651 4.527 -0.001 0.000 0.301 10 F C 2.415 178.228 175.800 0.021 0.000 1.151 10 F CA 0.736 58.761 58.000 0.042 0.000 1.412 10 F CB -0.079 38.883 39.000 -0.063 0.000 1.113 10 F HN 0.464 nan 8.300 nan 0.000 0.579 11 S N -1.949 113.860 115.700 0.182 0.000 2.468 11 S HA 0.133 4.602 4.470 -0.001 0.000 0.226 11 S C 0.211 174.740 174.600 -0.118 0.000 1.051 11 S CA 0.243 58.486 58.200 0.071 0.000 0.943 11 S CB -0.102 63.210 63.200 0.187 0.000 0.810 11 S HN 0.292 nan 8.310 nan 0.000 0.509 12 H N -0.246 118.854 119.070 0.051 0.000 2.977 12 H HA 0.729 5.284 4.556 -0.001 0.000 0.350 12 H C -0.997 174.168 175.328 -0.273 0.000 1.238 12 H CA -0.569 55.429 56.048 -0.084 0.000 1.124 12 H CB 2.049 31.740 29.762 -0.117 0.000 1.866 12 H HN 0.249 nan 8.280 nan 0.000 0.550 13 V N -0.862 118.910 119.914 -0.237 0.000 2.680 13 V HA 0.687 4.807 4.120 -0.001 0.000 0.309 13 V C -0.368 175.588 176.094 -0.231 0.000 1.052 13 V CA -1.230 60.855 62.300 -0.359 0.000 0.908 13 V CB 1.843 33.376 31.823 -0.484 0.000 1.001 13 V HN 0.863 nan 8.190 nan 0.000 0.431 14 R N 3.717 124.115 120.500 -0.171 0.000 2.346 14 R HA 0.792 5.131 4.340 -0.001 0.000 0.311 14 R C -1.061 175.221 176.300 -0.030 0.000 0.983 14 R CA -0.709 55.295 56.100 -0.160 0.000 0.880 14 R CB 1.586 31.755 30.300 -0.220 0.000 1.100 14 R HN 0.737 nan 8.270 nan 0.000 0.453 15 I N 2.440 122.979 120.570 -0.051 0.000 2.353 15 I HA 0.161 4.330 4.170 -0.001 0.000 0.293 15 I C -0.505 175.616 176.117 0.006 0.000 0.992 15 I CA -0.635 60.666 61.300 0.000 0.000 1.268 15 I CB 1.601 39.589 38.000 -0.021 0.000 1.387 15 I HN 0.688 nan 8.210 nan 0.000 0.478 16 D N 6.812 127.255 120.400 0.072 0.000 2.344 16 D HA 0.645 5.285 4.640 -0.001 0.000 0.239 16 D C -0.788 175.522 176.300 0.016 0.000 1.064 16 D CA -0.236 53.785 54.000 0.036 0.000 0.829 16 D CB 1.238 42.110 40.800 0.121 0.000 1.129 16 D HN 0.764 nan 8.370 nan 0.000 0.506 17 C N 1.771 121.052 119.300 -0.031 0.000 3.253 17 C HA 0.618 5.077 4.460 -0.001 0.000 0.362 17 C C -0.600 174.369 174.990 -0.036 0.000 1.487 17 C CA -0.956 58.040 59.018 -0.036 0.000 1.179 17 C CB 0.730 28.437 27.740 -0.056 0.000 1.660 17 C HN 0.508 nan 8.230 nan 0.000 0.438 18 E N 0.750 120.937 120.200 -0.023 0.000 2.409 18 E HA 0.145 4.495 4.350 -0.001 0.000 0.257 18 E C 0.929 177.571 176.600 0.070 0.000 1.150 18 E CA -0.070 56.339 56.400 0.015 0.000 0.942 18 E CB 0.503 30.221 29.700 0.031 0.000 0.979 18 E HN 0.854 nan 8.360 nan 0.000 0.447 19 E N 0.822 121.084 120.200 0.104 0.000 2.106 19 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 19 E C 1.590 178.394 176.600 0.340 0.000 0.984 19 E CA 1.298 57.829 56.400 0.218 0.000 0.806 19 E CB 0.204 30.033 29.700 0.215 0.000 0.750 19 E HN 0.498 nan 8.360 nan 0.000 0.458 20 S N 0.031 115.875 115.700 0.240 0.000 2.356 20 S HA -0.195 4.275 4.470 -0.001 0.000 0.223 20 S C 2.314 177.046 174.600 0.220 0.000 1.032 20 S CA 1.811 60.156 58.200 0.242 0.000 1.005 20 S CB -1.058 62.252 63.200 0.184 0.000 0.867 20 S HN 0.428 nan 8.310 nan 0.000 0.449 21 T N -0.679 113.958 114.554 0.138 0.000 2.951 21 T HA -0.014 4.335 4.350 -0.001 0.000 0.268 21 T C 1.477 176.208 174.700 0.052 0.000 1.073 21 T CA 0.826 62.964 62.100 0.064 0.000 1.134 21 T CB -0.748 67.976 68.868 -0.239 0.000 0.884 21 T HN 0.324 nan 8.240 nan 0.000 0.479 22 F N 2.026 121.926 119.950 -0.084 0.000 2.134 22 F HA 0.023 4.549 4.527 -0.001 0.000 0.299 22 F C 2.051 177.734 175.800 -0.196 0.000 1.097 22 F CA 1.367 59.260 58.000 -0.178 0.000 1.264 22 F CB -0.687 38.180 39.000 -0.222 0.000 1.001 22 F HN 0.301 nan 8.300 nan 0.000 0.479 23 H N -0.313 118.668 119.070 -0.148 0.000 2.462 23 H HA -0.020 4.535 4.556 -0.001 0.000 0.292 23 H C 2.019 177.272 175.328 -0.125 0.000 1.049 23 H CA 1.504 57.415 56.048 -0.229 0.000 1.334 23 H CB -0.065 29.681 29.762 -0.026 0.000 1.404 23 H HN 0.408 nan 8.280 nan 0.000 0.544 24 E N 0.417 120.660 120.200 0.072 0.000 2.106 24 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 24 E C 1.882 178.492 176.600 0.017 0.000 0.984 24 E CA 0.679 57.150 56.400 0.118 0.000 0.806 24 E CB 0.023 29.804 29.700 0.136 0.000 0.750 24 E HN 0.427 nan 8.360 nan 0.000 0.458 25 L N 0.704 121.774 121.223 -0.254 0.000 2.056 25 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 25 L C 2.588 179.367 176.870 -0.151 0.000 1.078 25 L CA 1.080 55.641 54.840 -0.465 0.000 0.749 25 L CB -0.233 41.538 42.059 -0.480 0.000 0.901 25 L HN 0.057 nan 8.230 nan 0.000 0.433 26 R N -0.217 120.115 120.500 -0.280 0.000 2.096 26 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 26 R C 1.702 177.958 176.300 -0.073 0.000 1.127 26 R CA 1.472 57.427 56.100 -0.242 0.000 0.968 26 R CB -0.336 29.707 30.300 -0.428 0.000 0.861 26 R HN 0.406 nan 8.270 nan 0.000 0.440 27 D N -0.143 120.246 120.400 -0.019 0.000 2.162 27 D HA -0.106 4.533 4.640 -0.001 0.000 0.203 27 D C 1.504 177.836 176.300 0.053 0.000 0.967 27 D CA 0.637 54.654 54.000 0.028 0.000 0.840 27 D CB -0.215 40.631 40.800 0.077 0.000 0.972 27 D HN 0.050 nan 8.370 nan 0.000 0.482 28 F N 0.813 120.714 119.950 -0.082 0.000 2.095 28 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 28 F C 1.012 176.639 175.800 -0.290 0.000 1.104 28 F CA 1.141 59.038 58.000 -0.172 0.000 1.232 28 F CB -0.320 38.494 39.000 -0.309 0.000 0.987 28 F HN -0.193 nan 8.300 nan 0.000 0.475 29 F N 1.315 121.241 119.950 -0.039 0.000 2.752 29 F HA 0.225 4.752 4.527 -0.001 0.000 0.332 29 F C 0.394 176.153 175.800 -0.069 0.000 1.188 29 F CA -0.219 57.723 58.000 -0.096 0.000 1.296 29 F CB -0.468 38.513 39.000 -0.032 0.000 1.526 29 F HN -0.084 nan 8.300 nan 0.000 0.576 30 S N 0.671 116.389 115.700 0.030 0.000 2.599 30 S HA 0.892 5.361 4.470 -0.001 0.000 0.287 30 S C -0.929 173.697 174.600 0.043 0.000 1.105 30 S CA -0.678 57.505 58.200 -0.030 0.000 0.899 30 S CB 2.498 65.642 63.200 -0.094 0.000 1.100 30 S HN 0.244 nan 8.310 nan 0.000 0.482 31 F N -1.507 118.405 119.950 -0.064 0.000 2.668 31 F HA 0.663 5.190 4.527 -0.001 0.000 0.309 31 F C -0.794 174.948 175.800 -0.096 0.000 1.117 31 F CA -1.096 56.858 58.000 -0.077 0.000 0.951 31 F CB 0.884 39.854 39.000 -0.051 0.000 1.323 31 F HN 0.648 nan 8.300 nan 0.000 0.451 32 E N 1.691 121.948 120.200 0.094 0.000 2.324 32 E HA 0.499 4.849 4.350 -0.001 0.000 0.271 32 E C -0.428 176.251 176.600 0.132 0.000 1.028 32 E CA -0.384 55.979 56.400 -0.063 0.000 0.890 32 E CB 1.124 30.803 29.700 -0.034 0.000 1.004 32 E HN 0.842 nan 8.360 nan 0.000 0.431 33 A N 4.879 127.694 122.820 -0.008 0.000 2.366 33 A HA 0.055 4.374 4.320 -0.001 0.000 0.272 33 A C 0.699 178.432 177.584 0.247 0.000 1.135 33 A CA -0.574 51.581 52.037 0.195 0.000 0.804 33 A CB 0.396 19.566 19.000 0.283 0.000 1.064 33 A HN 0.799 nan 8.150 nan 0.000 0.499 34 D N 3.043 123.585 120.400 0.236 0.000 2.612 34 D HA -0.228 4.412 4.640 -0.001 0.000 0.279 34 D C 1.457 177.854 176.300 0.161 0.000 1.324 34 D CA 2.393 56.502 54.000 0.182 0.000 1.135 34 D CB -0.430 40.460 40.800 0.151 0.000 1.774 34 D HN 0.712 nan 8.370 nan 0.000 0.598 35 G N 0.423 109.332 108.800 0.181 0.000 3.574 35 G HA2 0.124 4.084 3.960 -0.001 0.000 0.262 35 G HA3 0.124 4.084 3.960 -0.001 0.000 0.262 35 G C 0.827 175.812 174.900 0.140 0.000 1.231 35 G CA -0.095 45.124 45.100 0.198 0.000 1.608 35 G HN 0.438 nan 8.290 nan 0.000 0.628 36 Y N -0.384 119.896 120.300 -0.033 0.000 2.403 36 Y HA -0.046 4.504 4.550 -0.001 0.000 0.291 36 Y C 2.382 178.110 175.900 -0.287 0.000 1.143 36 Y CA 0.538 58.550 58.100 -0.146 0.000 1.257 36 Y CB -0.153 37.987 38.460 -0.534 0.000 0.984 36 Y HN 0.210 nan 8.280 nan 0.000 0.550 37 R N -0.053 119.787 120.500 -1.099 0.000 2.103 37 R HA -0.159 4.181 4.340 -0.001 0.000 0.242 37 R C 1.620 177.635 176.300 -0.475 0.000 1.142 37 R CA 2.244 57.729 56.100 -1.025 0.000 0.960 37 R CB -0.608 28.933 30.300 -1.266 0.000 0.858 37 R HN 0.495 nan 8.270 nan 0.000 0.439 38 F N 0.233 120.171 119.950 -0.020 0.000 2.569 38 F HA 0.073 4.599 4.527 -0.001 0.000 0.295 38 F C 1.163 177.054 175.800 0.152 0.000 1.115 38 F CA -0.408 57.632 58.000 0.067 0.000 1.450 38 F CB -0.317 38.707 39.000 0.040 0.000 1.107 38 F HN -0.107 nan 8.300 nan 0.000 0.563 39 N N 3.834 122.763 118.700 0.381 0.000 2.411 39 N HA -0.037 4.702 4.740 -0.001 0.000 0.265 39 N C -1.498 174.241 175.510 0.383 0.000 1.266 39 N CA -0.821 52.475 53.050 0.411 0.000 0.889 39 N CB 0.936 39.779 38.487 0.594 0.000 1.069 39 N HN -0.008 nan 8.380 nan 0.000 0.476 40 P HA -0.108 nan 4.420 nan 0.000 0.222 40 P C 0.823 178.308 177.300 0.308 0.000 1.147 40 P CA 1.012 64.311 63.100 0.330 0.000 0.790 40 P CB 0.377 32.305 31.700 0.378 0.000 0.780 41 R N -1.510 119.192 120.500 0.337 0.000 2.120 41 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 41 R C 2.272 178.861 176.300 0.482 0.000 1.123 41 R CA 1.205 57.511 56.100 0.344 0.000 0.975 41 R CB -0.686 29.747 30.300 0.222 0.000 0.866 41 R HN 0.235 nan 8.270 nan 0.000 0.446 42 F N 0.846 121.039 119.950 0.403 0.000 2.220 42 F HA 0.076 4.602 4.527 -0.000 0.000 0.290 42 F C 2.075 177.882 175.800 0.012 0.000 1.080 42 F CA 0.836 58.966 58.000 0.216 0.000 1.318 42 F CB -0.024 39.071 39.000 0.157 0.000 1.063 42 F HN -0.285 nan 8.300 nan 0.000 0.498 43 R N -0.984 119.305 120.500 -0.351 0.000 2.081 43 R HA -0.176 4.164 4.340 -0.001 0.000 0.235 43 R C 1.739 177.526 176.300 -0.856 0.000 1.131 43 R CA 2.396 58.025 56.100 -0.784 0.000 0.960 43 R CB -0.560 29.218 30.300 -0.870 0.000 0.856 43 R HN 0.426 nan 8.270 nan 0.000 0.436 44 Y N -1.390 118.882 120.300 -0.047 0.000 2.483 44 Y HA 0.294 4.844 4.550 -0.001 0.000 0.258 44 Y C 1.499 177.399 175.900 0.000 0.000 1.083 44 Y CA -0.308 57.777 58.100 -0.024 0.000 1.283 44 Y CB 0.422 38.888 38.460 0.010 0.000 1.178 44 Y HN 0.053 nan 8.280 nan 0.000 0.515 45 G N 0.070 108.959 108.800 0.149 0.000 2.543 45 G HA2 0.088 4.048 3.960 -0.001 0.000 0.267 45 G HA3 0.088 4.048 3.960 -0.001 0.000 0.267 45 G C 0.240 175.209 174.900 0.114 0.000 1.406 45 G CA -0.586 44.599 45.100 0.143 0.000 1.048 45 G HN 0.118 nan 8.290 nan 0.000 0.548 46 N N -0.574 118.214 118.700 0.147 0.000 2.321 46 N HA 0.078 4.817 4.740 -0.001 0.000 0.242 46 N C -0.954 174.697 175.510 0.236 0.000 1.141 46 N CA -0.282 52.850 53.050 0.137 0.000 0.864 46 N CB 0.746 39.295 38.487 0.103 0.000 1.100 46 N HN 0.442 nan 8.380 nan 0.000 0.510 47 W N 2.939 124.282 121.300 0.072 0.000 2.365 47 W HA 0.201 4.861 4.660 -0.001 0.000 0.316 47 W C 0.439 177.063 176.519 0.174 0.000 1.164 47 W CA -1.094 56.308 57.345 0.095 0.000 1.204 47 W CB 0.814 30.336 29.460 0.103 0.000 1.213 47 W HN 0.074 nan 8.180 nan 0.000 0.539 48 D N 2.385 122.652 120.400 -0.220 0.000 2.325 48 D HA 0.165 4.805 4.640 -0.001 0.000 0.225 48 D C 1.560 177.252 176.300 -1.014 0.000 1.096 48 D CA 0.355 54.151 54.000 -0.340 0.000 0.844 48 D CB -0.200 40.465 40.800 -0.226 0.000 0.925 48 D HN 0.756 nan 8.370 nan 0.000 0.513 49 G N 0.343 107.943 108.800 -2.001 0.000 2.159 49 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.256 49 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.256 49 G C 0.151 174.066 174.900 -1.643 0.000 0.977 49 G CA -0.085 43.481 45.100 -2.556 0.000 0.652 49 G HN 0.474 nan 8.290 nan 0.000 0.531 50 R N -0.490 119.386 120.500 -1.040 0.000 2.460 50 R HA 0.681 5.020 4.340 -0.001 0.000 0.303 50 R C 0.081 176.303 176.300 -0.130 0.000 0.968 50 R CA -0.842 54.964 56.100 -0.491 0.000 0.889 50 R CB 1.470 31.537 30.300 -0.388 0.000 1.123 50 R HN 0.232 nan 8.270 nan 0.000 0.455 51 I N 3.006 123.324 120.570 -0.420 0.000 2.365 51 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 51 I C 0.287 176.149 176.117 -0.426 0.000 1.004 51 I CA -0.254 60.785 61.300 -0.435 0.000 1.311 51 I CB 0.879 38.363 38.000 -0.861 0.000 1.401 51 I HN 0.327 nan 8.210 nan 0.000 0.491 52 R N 6.552 126.930 120.500 -0.203 0.000 2.387 52 R HA 0.412 4.752 4.340 -0.001 0.000 0.314 52 R C 0.338 176.573 176.300 -0.109 0.000 0.958 52 R CA -0.665 55.350 56.100 -0.142 0.000 0.846 52 R CB 1.631 31.845 30.300 -0.144 0.000 1.147 52 R HN 0.651 nan 8.270 nan 0.000 0.447 53 L N 2.529 123.734 121.223 -0.030 0.000 2.492 53 L HA 0.080 4.419 4.340 -0.001 0.000 0.223 53 L C 0.530 177.347 176.870 -0.088 0.000 1.132 53 L CA 0.323 55.146 54.840 -0.028 0.000 0.850 53 L CB 0.015 42.087 42.059 0.022 0.000 0.966 53 L HN 0.354 nan 8.230 nan 0.000 0.454 54 L N 1.846 123.001 121.223 -0.114 0.000 2.259 54 L HA 0.263 4.602 4.340 -0.001 0.000 0.288 54 L C -0.040 176.732 176.870 -0.164 0.000 1.051 54 L CA -0.707 54.055 54.840 -0.129 0.000 0.824 54 L CB 0.257 42.250 42.059 -0.110 0.000 1.206 54 L HN 0.054 nan 8.230 nan 0.000 0.429 55 D N 2.431 122.743 120.400 -0.147 0.000 2.414 55 D HA -0.003 4.637 4.640 -0.001 0.000 0.259 55 D C 0.694 176.933 176.300 -0.100 0.000 1.269 55 D CA 0.225 54.092 54.000 -0.222 0.000 1.028 55 D CB 0.137 40.837 40.800 -0.166 0.000 1.093 55 D HN 0.529 nan 8.370 nan 0.000 0.545 56 Y N -1.499 118.852 120.300 0.086 0.000 2.616 56 Y HA 0.018 4.567 4.550 -0.001 0.000 0.296 56 Y C 1.340 177.199 175.900 -0.069 0.000 1.154 56 Y CA 0.024 58.180 58.100 0.093 0.000 1.325 56 Y CB -0.079 38.417 38.460 0.060 0.000 1.007 56 Y HN 0.260 nan 8.280 nan 0.000 0.542 57 N N 0.521 119.228 118.700 0.011 0.000 2.270 57 N HA 0.032 4.772 4.740 -0.001 0.000 0.198 57 N C -0.041 175.367 175.510 -0.170 0.000 1.117 57 N CA 0.216 53.206 53.050 -0.100 0.000 0.845 57 N CB 0.155 38.563 38.487 -0.132 0.000 0.980 57 N HN 0.253 nan 8.380 nan 0.000 0.486 58 R N 0.031 120.459 120.500 -0.120 0.000 3.525 58 R HA -0.156 4.184 4.340 -0.001 0.000 0.276 58 R C -0.718 175.499 176.300 -0.139 0.000 1.116 58 R CA 0.521 56.562 56.100 -0.098 0.000 0.745 58 R CB -2.211 27.951 30.300 -0.230 0.000 1.185 58 R HN 0.258 nan 8.270 nan 0.000 0.454 59 L N 0.954 122.070 121.223 -0.178 0.000 2.309 59 L HA 0.554 4.894 4.340 -0.001 0.000 0.282 59 L C -0.021 176.802 176.870 -0.079 0.000 1.036 59 L CA -0.956 53.748 54.840 -0.227 0.000 0.806 59 L CB 1.417 43.214 42.059 -0.436 0.000 1.220 59 L HN -0.024 nan 8.230 nan 0.000 0.429 60 L N 5.964 127.159 121.223 -0.046 0.000 2.365 60 L HA 0.646 4.985 4.340 -0.001 0.000 0.273 60 L C -2.442 174.354 176.870 -0.123 0.000 1.000 60 L CA -1.845 52.920 54.840 -0.125 0.000 0.819 60 L CB 1.996 43.848 42.059 -0.345 0.000 1.284 60 L HN 0.235 nan 8.230 nan 0.000 0.418 61 P HA -0.055 nan 4.420 nan 0.000 0.262 61 P C 0.878 178.037 177.300 -0.235 0.000 1.199 61 P CA 0.407 63.236 63.100 -0.453 0.000 0.763 61 P CB 0.188 31.688 31.700 -0.334 0.000 0.790 62 F N 4.198 123.938 119.950 -0.350 0.000 2.063 62 F HA -0.314 4.213 4.527 -0.001 0.000 0.297 62 F C 2.380 178.091 175.800 -0.149 0.000 1.099 62 F CA 2.172 60.041 58.000 -0.219 0.000 1.220 62 F CB -0.601 38.286 39.000 -0.188 0.000 0.972 62 F HN 0.415 nan 8.300 nan 0.000 0.487 63 G N -0.133 108.774 108.800 0.177 0.000 2.499 63 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.221 63 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.221 63 G C 1.424 176.385 174.900 0.102 0.000 1.109 63 G CA 1.028 46.199 45.100 0.119 0.000 0.749 63 G HN 0.449 nan 8.290 nan 0.000 0.568 64 L N 0.432 121.668 121.223 0.021 0.000 2.558 64 L HA 0.074 4.413 4.340 -0.001 0.000 0.225 64 L C 2.593 179.496 176.870 0.056 0.000 1.128 64 L CA -0.295 54.559 54.840 0.023 0.000 0.868 64 L CB 0.137 42.090 42.059 -0.177 0.000 1.006 64 L HN 0.035 nan 8.230 nan 0.000 0.454 65 V N 0.591 120.505 119.914 -0.001 0.000 2.370 65 V HA -0.295 3.824 4.120 -0.001 0.000 0.252 65 V C 2.639 178.792 176.094 0.098 0.000 1.068 65 V CA 2.139 64.435 62.300 -0.007 0.000 1.061 65 V CB -1.431 30.332 31.823 -0.101 0.000 0.656 65 V HN 0.612 nan 8.190 nan 0.000 0.455 66 G N -1.189 107.688 108.800 0.128 0.000 2.462 66 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.220 66 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.220 66 G C 1.464 176.481 174.900 0.195 0.000 1.121 66 G CA 0.679 45.864 45.100 0.141 0.000 0.758 66 G HN 0.581 nan 8.290 nan 0.000 0.559 67 Q N -0.508 119.465 119.800 0.288 0.000 2.472 67 Q HA 0.189 4.529 4.340 -0.001 0.000 0.208 67 Q C 2.325 178.586 176.000 0.434 0.000 0.958 67 Q CA -0.012 56.023 55.803 0.385 0.000 0.932 67 Q CB -0.010 29.024 28.738 0.494 0.000 1.007 67 Q HN 0.568 nan 8.270 nan 0.000 0.508 68 I N 0.535 121.330 120.570 0.375 0.000 2.493 68 I HA -0.262 3.908 4.170 -0.001 0.000 0.254 68 I C 2.267 178.486 176.117 0.169 0.000 1.160 68 I CA 0.844 62.299 61.300 0.259 0.000 1.445 68 I CB -0.151 37.963 38.000 0.189 0.000 1.086 68 I HN 0.077 nan 8.210 nan 0.000 0.433 69 K N 1.882 122.376 120.400 0.156 0.000 2.063 69 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 69 K C 1.918 178.585 176.600 0.111 0.000 1.048 69 K CA 1.676 58.036 56.287 0.120 0.000 0.928 69 K CB 0.002 32.564 32.500 0.103 0.000 0.713 69 K HN 0.011 nan 8.250 nan 0.000 0.442 70 K N -0.056 120.430 120.400 0.145 0.000 2.032 70 K HA -0.103 4.216 4.320 -0.001 0.000 0.209 70 K C 1.875 178.501 176.600 0.044 0.000 1.048 70 K CA 1.725 58.098 56.287 0.144 0.000 0.927 70 K CB -0.700 31.973 32.500 0.289 0.000 0.712 70 K HN 0.212 nan 8.250 nan 0.000 0.441 71 F N 0.958 120.692 119.950 -0.359 0.000 2.069 71 F HA -0.319 4.208 4.527 -0.001 0.000 0.298 71 F C 1.961 177.707 175.800 -0.090 0.000 1.113 71 F CA 1.502 59.130 58.000 -0.621 0.000 1.214 71 F CB -0.584 37.687 39.000 -1.216 0.000 0.978 71 F HN 0.016 nan 8.300 nan 0.000 0.474 72 C N 0.656 119.995 119.300 0.067 0.000 2.432 72 C HA -0.181 4.279 4.460 -0.001 0.000 0.277 72 C C 2.536 177.528 174.990 0.002 0.000 1.249 72 C CA 1.315 60.393 59.018 0.100 0.000 1.725 72 C CB -1.143 26.711 27.740 0.189 0.000 2.028 72 C HN 0.522 nan 8.230 nan 0.000 0.477 73 D N 0.258 120.661 120.400 0.006 0.000 2.144 73 D HA -0.126 4.513 4.640 -0.001 0.000 0.199 73 D C 1.964 178.218 176.300 -0.077 0.000 0.984 73 D CA 1.003 54.992 54.000 -0.018 0.000 0.834 73 D CB -0.778 40.026 40.800 0.007 0.000 0.955 73 D HN 0.655 nan 8.370 nan 0.000 0.465 74 N N -0.272 118.375 118.700 -0.088 0.000 2.058 74 N HA -0.159 4.581 4.740 -0.001 0.000 0.191 74 N C 1.302 176.602 175.510 -0.349 0.000 1.037 74 N CA 0.821 53.766 53.050 -0.176 0.000 0.848 74 N CB -0.084 38.334 38.487 -0.114 0.000 1.021 74 N HN 0.008 nan 8.380 nan 0.000 0.422 75 F N 0.177 119.802 119.950 -0.541 0.000 2.797 75 F HA 0.301 4.828 4.527 -0.001 0.000 0.302 75 F C 1.674 177.048 175.800 -0.711 0.000 1.130 75 F CA 0.629 58.203 58.000 -0.710 0.000 1.387 75 F CB 0.014 38.349 39.000 -1.109 0.000 1.107 75 F HN 0.183 nan 8.300 nan 0.000 0.577 76 G N -0.208 108.414 108.800 -0.297 0.000 2.198 76 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.257 76 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.257 76 G C -0.301 174.515 174.900 -0.139 0.000 1.042 76 G CA -0.386 44.594 45.100 -0.199 0.000 0.791 76 G HN 0.240 nan 8.290 nan 0.000 0.502 77 Y N 0.064 120.367 120.300 0.005 0.000 2.335 77 Y HA 0.586 5.136 4.550 -0.001 0.000 0.323 77 Y C 0.966 176.893 175.900 0.045 0.000 1.224 77 Y CA -1.118 57.001 58.100 0.031 0.000 1.241 77 Y CB 1.038 39.524 38.460 0.043 0.000 1.235 77 Y HN -0.010 nan 8.280 nan 0.000 0.492 78 K N 2.057 122.607 120.400 0.250 0.000 2.185 78 K HA 0.809 5.129 4.320 -0.001 0.000 0.269 78 K C -0.831 175.860 176.600 0.153 0.000 0.987 78 K CA -0.580 55.804 56.287 0.161 0.000 0.865 78 K CB 1.878 34.455 32.500 0.128 0.000 1.090 78 K HN 0.727 nan 8.250 nan 0.000 0.450 79 A N 2.487 125.390 122.820 0.138 0.000 2.454 79 A HA 0.597 4.917 4.320 -0.001 0.000 0.302 79 A C -2.060 175.619 177.584 0.158 0.000 1.079 79 A CA -0.776 51.341 52.037 0.134 0.000 0.731 79 A CB 1.170 20.231 19.000 0.102 0.000 1.299 79 A HN 0.797 nan 8.150 nan 0.000 0.413 80 W N 2.505 123.794 121.300 -0.018 0.000 2.471 80 W HA 0.703 5.362 4.660 -0.000 0.000 0.318 80 W C -1.935 174.539 176.519 -0.076 0.000 1.034 80 W CA -0.590 56.730 57.345 -0.040 0.000 1.224 80 W CB 1.110 30.538 29.460 -0.055 0.000 1.335 80 W HN 0.439 nan 8.180 nan 0.000 0.452 81 I N 5.919 125.963 120.570 -0.877 0.000 2.378 81 I HA 0.111 4.280 4.170 -0.001 0.000 0.291 81 I C 0.194 175.448 176.117 -1.438 0.000 0.992 81 I CA -0.636 60.134 61.300 -0.882 0.000 1.154 81 I CB 1.264 39.004 38.000 -0.433 0.000 1.315 81 I HN 0.317 nan 8.210 nan 0.000 0.448 82 D N 9.190 128.812 120.400 -1.298 0.000 2.502 82 D HA -0.024 4.616 4.640 -0.001 0.000 0.249 82 D C -1.325 174.700 176.300 -0.458 0.000 1.188 82 D CA -1.270 52.192 54.000 -0.897 0.000 0.890 82 D CB 1.126 41.755 40.800 -0.285 0.000 1.140 82 D HN 0.289 nan 8.370 nan 0.000 0.505 83 P HA -0.248 nan 4.420 nan 0.000 0.216 83 P C 1.363 178.616 177.300 -0.079 0.000 1.150 83 P CA 1.241 64.249 63.100 -0.155 0.000 0.843 83 P CB 0.174 31.840 31.700 -0.057 0.000 0.787 84 Q N 0.108 119.866 119.800 -0.071 0.000 2.197 84 Q HA -0.168 4.171 4.340 -0.001 0.000 0.207 84 Q C 2.271 178.298 176.000 0.045 0.000 0.984 84 Q CA 1.382 57.127 55.803 -0.096 0.000 0.869 84 Q CB -0.645 27.915 28.738 -0.297 0.000 0.906 84 Q HN 0.216 nan 8.270 nan 0.000 0.426 85 I N 1.200 121.844 120.570 0.124 0.000 2.264 85 I HA -0.272 3.898 4.170 -0.001 0.000 0.248 85 I C 1.238 177.493 176.117 0.231 0.000 1.111 85 I CA 1.020 62.453 61.300 0.222 0.000 1.382 85 I CB -0.260 37.690 38.000 -0.083 0.000 1.060 85 I HN 0.285 nan 8.210 nan 0.000 0.418 86 N N 1.104 119.853 118.700 0.082 0.000 2.313 86 N HA -0.002 4.738 4.740 -0.001 0.000 0.207 86 N C 0.348 175.893 175.510 0.057 0.000 1.141 86 N CA 0.066 53.157 53.050 0.067 0.000 0.830 86 N CB -0.011 38.477 38.487 0.002 0.000 1.008 86 N HN 0.468 nan 8.380 nan 0.000 0.481 87 E N 1.721 121.966 120.200 0.074 0.000 2.414 87 E HA -0.016 4.333 4.350 -0.001 0.000 0.263 87 E C -0.383 176.234 176.600 0.029 0.000 1.000 87 E CA 0.265 56.691 56.400 0.044 0.000 0.914 87 E CB 0.531 30.258 29.700 0.044 0.000 0.948 87 E HN -0.111 nan 8.360 nan 0.000 0.444 88 K N 3.048 123.455 120.400 0.011 0.000 2.350 88 K HA 0.306 4.626 4.320 -0.001 0.000 0.241 88 K C -0.597 176.009 176.600 0.010 0.000 0.994 88 K CA -0.954 55.326 56.287 -0.013 0.000 0.839 88 K CB 1.248 33.731 32.500 -0.029 0.000 1.244 88 K HN 0.502 nan 8.250 nan 0.000 0.443 89 E N 1.816 122.020 120.200 0.007 0.000 2.376 89 E HA 0.002 4.351 4.350 -0.001 0.000 0.266 89 E C -0.452 176.180 176.600 0.053 0.000 1.009 89 E CA 0.253 56.701 56.400 0.081 0.000 0.902 89 E CB 0.512 30.270 29.700 0.097 0.000 0.972 89 E HN 0.332 nan 8.360 nan 0.000 0.439 90 E N 2.973 123.228 120.200 0.091 0.000 1.972 90 E HA 0.117 4.467 4.350 -0.001 0.000 0.292 90 E C -0.435 176.223 176.600 0.097 0.000 1.193 90 E CA 0.012 56.457 56.400 0.076 0.000 1.228 90 E CB 0.117 29.859 29.700 0.070 0.000 1.167 90 E HN 0.140 nan 8.360 nan 0.000 0.479 91 L N 2.693 123.971 121.223 0.092 0.000 2.457 91 L HA 0.240 4.579 4.340 -0.001 0.000 0.266 91 L C -0.176 176.838 176.870 0.239 0.000 0.979 91 L CA -0.444 54.486 54.840 0.149 0.000 0.857 91 L CB 1.474 43.592 42.059 0.098 0.000 1.213 91 L HN 0.311 nan 8.230 nan 0.000 0.418 92 S N 2.688 118.526 115.700 0.230 0.000 2.592 92 S HA 0.209 4.679 4.470 -0.001 0.000 0.271 92 S C 0.961 175.723 174.600 0.270 0.000 1.326 92 S CA -0.544 57.802 58.200 0.242 0.000 1.024 92 S CB 1.945 65.231 63.200 0.142 0.000 0.921 92 S HN 0.775 nan 8.310 nan 0.000 0.527 93 R N 1.586 122.147 120.500 0.102 0.000 2.127 93 R HA -0.074 4.266 4.340 -0.001 0.000 0.238 93 R C 1.508 177.779 176.300 -0.047 0.000 1.134 93 R CA 1.826 57.720 56.100 -0.342 0.000 0.975 93 R CB -0.746 29.262 30.300 -0.485 0.000 0.865 93 R HN 0.758 nan 8.270 nan 0.000 0.447 94 K N 0.553 120.967 120.400 0.023 0.000 2.026 94 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 94 K C 1.687 178.335 176.600 0.080 0.000 1.048 94 K CA 1.852 58.162 56.287 0.038 0.000 0.929 94 K CB -0.289 32.234 32.500 0.039 0.000 0.713 94 K HN 0.236 nan 8.250 nan 0.000 0.439 95 D N -0.342 120.136 120.400 0.129 0.000 2.224 95 D HA -0.097 4.543 4.640 -0.001 0.000 0.205 95 D C 1.636 178.083 176.300 0.244 0.000 0.965 95 D CA 0.613 54.710 54.000 0.161 0.000 0.852 95 D CB -0.096 40.799 40.800 0.158 0.000 0.947 95 D HN 0.095 nan 8.370 nan 0.000 0.494 96 F N 2.284 122.301 119.950 0.111 0.000 2.113 96 F HA -0.129 4.397 4.527 -0.001 0.000 0.297 96 F C 1.725 177.635 175.800 0.183 0.000 1.103 96 F CA 1.195 59.295 58.000 0.168 0.000 1.248 96 F CB -0.017 39.034 39.000 0.086 0.000 0.999 96 F HN -0.226 nan 8.300 nan 0.000 0.475 97 D N 0.219 120.594 120.400 -0.042 0.000 2.144 97 D HA -0.163 4.477 4.640 -0.001 0.000 0.200 97 D C 2.120 178.354 176.300 -0.110 0.000 0.978 97 D CA 1.315 55.217 54.000 -0.163 0.000 0.833 97 D CB -0.321 40.437 40.800 -0.070 0.000 0.961 97 D HN 0.471 nan 8.370 nan 0.000 0.470 98 E N -0.234 119.961 120.200 -0.007 0.000 2.077 98 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 98 E C 1.826 178.444 176.600 0.031 0.000 0.989 98 E CA 0.749 57.156 56.400 0.011 0.000 0.800 98 E CB -0.089 29.644 29.700 0.055 0.000 0.746 98 E HN 0.298 nan 8.360 nan 0.000 0.452 99 W N 1.145 122.380 121.300 -0.109 0.000 2.335 99 W HA -0.192 4.468 4.660 -0.001 0.000 0.311 99 W C 1.611 178.025 176.519 -0.175 0.000 1.213 99 W CA 1.444 58.729 57.345 -0.099 0.000 1.274 99 W CB -0.406 29.042 29.460 -0.021 0.000 1.148 99 W HN 0.011 nan 8.180 nan 0.000 0.498 100 L N 0.825 121.847 121.223 -0.334 0.000 2.046 100 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 100 L C 2.882 179.501 176.870 -0.417 0.000 1.077 100 L CA 1.873 56.378 54.840 -0.560 0.000 0.747 100 L CB -1.402 40.347 42.059 -0.517 0.000 0.896 100 L HN 0.167 nan 8.230 nan 0.000 0.432 101 S N -0.617 114.915 115.700 -0.279 0.000 2.440 101 S HA -0.147 4.322 4.470 -0.001 0.000 0.238 101 S C 1.754 176.227 174.600 -0.212 0.000 1.010 101 S CA 0.838 58.910 58.200 -0.214 0.000 0.972 101 S CB -0.172 62.941 63.200 -0.144 0.000 0.774 101 S HN 0.277 nan 8.310 nan 0.000 0.501 102 K N 0.871 121.128 120.400 -0.237 0.000 2.404 102 K HA 0.396 4.716 4.320 -0.001 0.000 0.194 102 K C 0.128 176.570 176.600 -0.263 0.000 1.023 102 K CA -0.030 56.133 56.287 -0.206 0.000 1.094 102 K CB -0.217 32.192 32.500 -0.152 0.000 0.841 102 K HN 0.474 nan 8.250 nan 0.000 0.523 103 L N 1.527 122.530 121.223 -0.368 0.000 2.307 103 L HA 0.240 4.579 4.340 -0.001 0.000 0.282 103 L C 0.088 176.787 176.870 -0.286 0.000 1.051 103 L CA -0.340 54.275 54.840 -0.375 0.000 0.804 103 L CB 1.146 42.871 42.059 -0.557 0.000 1.197 103 L HN -0.055 nan 8.230 nan 0.000 0.431 104 E N 4.592 124.669 120.200 -0.204 0.000 2.103 104 E HA 0.365 4.715 4.350 -0.001 0.000 0.254 104 E C -0.808 175.657 176.600 -0.224 0.000 0.940 104 E CA -0.241 56.029 56.400 -0.217 0.000 0.771 104 E CB 1.106 30.783 29.700 -0.038 0.000 1.153 104 E HN 0.433 nan 8.360 nan 0.000 0.428 105 I N 3.079 123.447 120.570 -0.336 0.000 2.365 105 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 105 I C -0.413 175.522 176.117 -0.304 0.000 1.004 105 I CA -0.443 60.733 61.300 -0.207 0.000 1.311 105 I CB 0.313 38.172 38.000 -0.235 0.000 1.401 105 I HN 0.356 nan 8.210 nan 0.000 0.491 106 Y N 3.244 123.588 120.300 0.074 0.000 2.549 106 Y HA 0.320 4.870 4.550 -0.001 0.000 0.339 106 Y C 1.059 177.046 175.900 0.145 0.000 1.053 106 Y CA -0.518 57.629 58.100 0.079 0.000 1.105 106 Y CB 1.948 40.433 38.460 0.043 0.000 1.258 106 Y HN 0.644 nan 8.280 nan 0.000 0.478 107 S N -0.256 115.597 115.700 0.256 0.000 2.500 107 S HA 0.344 4.813 4.470 -0.001 0.000 0.174 107 S C 1.305 175.978 174.600 0.122 0.000 0.857 107 S CA 0.514 58.814 58.200 0.167 0.000 0.905 107 S CB -0.702 62.571 63.200 0.122 0.000 0.819 107 S HN 0.791 nan 8.310 nan 0.000 0.557 108 G N 1.079 109.946 108.800 0.112 0.000 2.543 108 G HA2 0.194 4.154 3.960 -0.001 0.000 0.221 108 G HA3 0.194 4.154 3.960 -0.001 0.000 0.221 108 G C 0.850 175.797 174.900 0.078 0.000 1.902 108 G CA 0.234 45.376 45.100 0.070 0.000 0.838 108 G HN 0.519 nan 8.290 nan 0.000 0.650 109 N N 0.111 118.858 118.700 0.079 0.000 2.187 109 N HA 0.133 4.873 4.740 -0.001 0.000 0.212 109 N C -0.124 175.493 175.510 0.178 0.000 1.152 109 N CA -0.130 52.956 53.050 0.059 0.000 0.872 109 N CB 0.309 38.807 38.487 0.018 0.000 1.025 109 N HN 0.283 nan 8.380 nan 0.000 0.514 110 K N -0.055 120.490 120.400 0.242 0.000 2.259 110 K HA 0.363 4.683 4.320 -0.001 0.000 0.252 110 K C -0.553 176.160 176.600 0.189 0.000 0.936 110 K CA -0.666 55.759 56.287 0.229 0.000 0.810 110 K CB 1.826 34.384 32.500 0.096 0.000 1.143 110 K HN -0.064 nan 8.250 nan 0.000 0.427 111 R N 2.762 123.209 120.500 -0.087 0.000 2.491 111 R HA 0.264 4.604 4.340 -0.001 0.000 0.283 111 R C 0.150 176.294 176.300 -0.260 0.000 1.072 111 R CA -0.263 55.511 56.100 -0.542 0.000 1.048 111 R CB 0.244 30.163 30.300 -0.635 0.000 0.983 111 R HN 0.844 nan 8.270 nan 0.000 0.450 112 I N -1.271 119.146 120.570 -0.255 0.000 3.067 112 I HA 0.564 4.734 4.170 -0.001 0.000 0.312 112 I C -0.765 175.224 176.117 -0.213 0.000 1.073 112 I CA -0.983 60.220 61.300 -0.163 0.000 1.016 112 I CB 2.128 40.088 38.000 -0.066 0.000 1.227 112 I HN 0.501 nan 8.210 nan 0.000 0.456 113 E N 2.851 122.924 120.200 -0.212 0.000 2.222 113 E HA 0.515 4.865 4.350 -0.001 0.000 0.267 113 E C -2.637 173.795 176.600 -0.280 0.000 0.884 113 E CA -2.051 54.205 56.400 -0.241 0.000 0.764 113 E CB 2.397 31.965 29.700 -0.221 0.000 1.169 113 E HN 0.511 nan 8.360 nan 0.000 0.413 114 P HA 0.181 nan 4.420 nan 0.000 0.275 114 P C -0.670 176.451 177.300 -0.299 0.000 1.228 114 P CA -0.124 62.832 63.100 -0.240 0.000 0.786 114 P CB 0.832 32.416 31.700 -0.195 0.000 0.927 115 H N 0.666 119.510 119.070 -0.377 0.000 2.671 115 H HA -0.001 4.554 4.556 -0.001 0.000 0.372 115 H C 1.439 176.480 175.328 -0.478 0.000 1.227 115 H CA 0.050 55.778 56.048 -0.532 0.000 1.426 115 H CB 0.139 29.183 29.762 -1.195 0.000 1.480 115 H HN 0.602 nan 8.280 nan 0.000 0.611 116 W N 1.854 123.047 121.300 -0.179 0.000 2.338 116 W HA -0.265 4.395 4.660 -0.000 0.000 0.304 116 W C 1.132 177.665 176.519 0.024 0.000 1.212 116 W CA 1.299 58.619 57.345 -0.041 0.000 1.264 116 W CB -1.252 28.235 29.460 0.045 0.000 1.142 116 W HN 0.784 nan 8.180 nan 0.000 0.512 117 Y N 0.812 120.494 120.300 -1.030 0.000 2.439 117 Y HA 0.063 4.612 4.550 -0.001 0.000 0.292 117 Y C 2.481 178.198 175.900 -0.304 0.000 1.130 117 Y CA 1.450 58.990 58.100 -0.933 0.000 1.254 117 Y CB -1.437 36.160 38.460 -1.439 0.000 1.000 117 Y HN 0.072 nan 8.280 nan 0.000 0.554 118 Q N 0.971 120.537 119.800 -0.390 0.000 2.137 118 Q HA -0.072 4.268 4.340 -0.001 0.000 0.198 118 Q C 2.018 178.024 176.000 0.011 0.000 0.960 118 Q CA 1.196 56.927 55.803 -0.120 0.000 0.847 118 Q CB -0.044 28.583 28.738 -0.186 0.000 0.915 118 Q HN 0.543 nan 8.270 nan 0.000 0.448 119 K N 0.605 121.028 120.400 0.038 0.000 2.057 119 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 119 K C 1.538 178.313 176.600 0.292 0.000 1.050 119 K CA 1.305 57.736 56.287 0.241 0.000 0.935 119 K CB 0.042 32.676 32.500 0.224 0.000 0.715 119 K HN 0.149 nan 8.250 nan 0.000 0.439 120 D N 0.844 121.392 120.400 0.247 0.000 2.144 120 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 120 D C 1.844 178.250 176.300 0.176 0.000 0.984 120 D CA 1.186 55.350 54.000 0.273 0.000 0.834 120 D CB -0.200 40.860 40.800 0.433 0.000 0.955 120 D HN 0.184 nan 8.370 nan 0.000 0.465 121 A N 0.717 123.664 122.820 0.212 0.000 1.858 121 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 121 A C 2.550 180.088 177.584 -0.077 0.000 1.190 121 A CA 1.466 53.595 52.037 0.154 0.000 0.617 121 A CB -0.875 18.208 19.000 0.139 0.000 0.827 121 A HN 0.142 nan 8.150 nan 0.000 0.443 122 V N -1.215 118.673 119.914 -0.043 0.000 2.343 122 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 122 V C 2.298 178.206 176.094 -0.310 0.000 1.051 122 V CA 2.189 64.417 62.300 -0.119 0.000 1.036 122 V CB -0.954 30.962 31.823 0.156 0.000 0.654 122 V HN 0.603 nan 8.190 nan 0.000 0.451 123 F N 0.927 120.517 119.950 -0.600 0.000 2.102 123 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 123 F C 2.520 177.984 175.800 -0.559 0.000 1.105 123 F CA 1.885 59.329 58.000 -0.928 0.000 1.239 123 F CB -0.294 38.156 39.000 -0.917 0.000 0.991 123 F HN 0.096 nan 8.300 nan 0.000 0.474 124 E N 0.233 120.098 120.200 -0.558 0.000 2.077 124 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 124 E C 2.470 178.800 176.600 -0.450 0.000 0.989 124 E CA 1.149 57.143 56.400 -0.676 0.000 0.800 124 E CB -0.940 28.074 29.700 -1.144 0.000 0.746 124 E HN 0.523 nan 8.360 nan 0.000 0.452 125 G N 1.290 109.882 108.800 -0.347 0.000 2.433 125 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 125 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 125 G C 1.782 176.755 174.900 0.121 0.000 1.186 125 G CA 0.774 45.812 45.100 -0.104 0.000 0.779 125 G HN 0.175 nan 8.290 nan 0.000 0.543 126 L N 0.127 121.258 121.223 -0.153 0.000 1.994 126 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 126 L C 3.018 179.864 176.870 -0.041 0.000 1.071 126 L CA 0.619 55.436 54.840 -0.038 0.000 0.745 126 L CB -0.763 40.998 42.059 -0.497 0.000 0.892 126 L HN 0.079 nan 8.230 nan 0.000 0.431 127 V N 0.222 119.919 119.914 -0.362 0.000 2.392 127 V HA -0.265 3.854 4.120 -0.001 0.000 0.249 127 V C 1.830 177.817 176.094 -0.179 0.000 1.059 127 V CA 1.830 63.923 62.300 -0.345 0.000 1.051 127 V CB -0.577 30.848 31.823 -0.664 0.000 0.658 127 V HN 0.527 nan 8.190 nan 0.000 0.455 128 N N -1.054 117.557 118.700 -0.149 0.000 2.280 128 N HA 0.063 4.802 4.740 -0.001 0.000 0.192 128 N C 1.167 176.639 175.510 -0.064 0.000 1.109 128 N CA 0.117 53.118 53.050 -0.081 0.000 0.855 128 N CB 0.647 39.090 38.487 -0.073 0.000 0.974 128 N HN 0.274 nan 8.380 nan 0.000 0.482 129 R N -0.012 120.466 120.500 -0.036 0.000 2.299 129 R HA -0.210 4.129 4.340 -0.001 0.000 0.153 129 R C 0.102 176.210 176.300 -0.321 0.000 0.885 129 R CA 2.070 58.030 56.100 -0.233 0.000 1.883 129 R CB -1.106 28.891 30.300 -0.504 0.000 0.864 129 R HN 0.487 nan 8.270 nan 0.000 0.666 130 R N 0.719 121.085 120.500 -0.225 0.000 2.538 130 R HA 0.725 5.064 4.340 -0.001 0.000 0.292 130 R C -0.902 175.412 176.300 0.023 0.000 1.008 130 R CA -0.969 54.967 56.100 -0.273 0.000 0.896 130 R CB 2.391 32.513 30.300 -0.297 0.000 1.187 130 R HN 0.010 nan 8.270 nan 0.000 0.440 131 R N 2.875 123.485 120.500 0.183 0.000 2.692 131 R HA 0.414 4.754 4.340 -0.001 0.000 0.269 131 R C -0.950 175.536 176.300 0.310 0.000 1.030 131 R CA -0.884 55.386 56.100 0.283 0.000 0.882 131 R CB 1.761 32.252 30.300 0.319 0.000 1.250 131 R HN 0.689 nan 8.270 nan 0.000 0.465 132 I N 3.124 123.834 120.570 0.232 0.000 2.306 132 I HA 0.273 4.443 4.170 -0.001 0.000 0.288 132 I C 0.119 176.316 176.117 0.133 0.000 1.036 132 I CA -0.480 60.898 61.300 0.130 0.000 1.221 132 I CB 0.817 38.874 38.000 0.094 0.000 1.385 132 I HN 0.194 nan 8.210 nan 0.000 0.472 133 L N 6.266 127.558 121.223 0.116 0.000 2.342 133 L HA 0.185 4.524 4.340 -0.001 0.000 0.285 133 L C 0.397 177.277 176.870 0.017 0.000 1.095 133 L CA -0.187 54.725 54.840 0.120 0.000 0.843 133 L CB -0.143 41.971 42.059 0.092 0.000 1.201 133 L HN 0.527 nan 8.230 nan 0.000 0.445 134 N N 4.983 123.666 118.700 -0.027 0.000 2.555 134 N HA 0.471 5.211 4.740 -0.001 0.000 0.244 134 N C -1.258 174.178 175.510 -0.123 0.000 1.114 134 N CA -0.089 52.907 53.050 -0.090 0.000 0.963 134 N CB 0.189 38.610 38.487 -0.110 0.000 1.276 134 N HN 0.356 nan 8.380 nan 0.000 0.510 135 L N 4.111 125.269 121.223 -0.107 0.000 2.424 135 L HA 0.641 4.981 4.340 -0.001 0.000 0.258 135 L C -2.172 174.623 176.870 -0.126 0.000 0.995 135 L CA -1.685 53.072 54.840 -0.138 0.000 0.821 135 L CB 2.385 44.376 42.059 -0.113 0.000 1.383 135 L HN 0.352 nan 8.230 nan 0.000 0.410 136 P HA 0.128 nan 4.420 nan 0.000 0.274 136 P C 0.408 177.656 177.300 -0.087 0.000 1.246 136 P CA -0.298 62.728 63.100 -0.124 0.000 0.795 136 P CB 0.601 32.214 31.700 -0.145 0.000 1.006 137 T N -3.324 111.198 114.554 -0.054 0.000 3.025 137 T HA -0.111 4.239 4.350 -0.001 0.000 0.270 137 T C 1.482 176.169 174.700 -0.022 0.000 1.126 137 T CA 1.400 63.489 62.100 -0.019 0.000 1.105 137 T CB -1.134 67.734 68.868 -0.000 0.000 0.884 137 T HN 0.485 nan 8.240 nan 0.000 0.522 138 S N 0.557 116.223 115.700 -0.056 0.000 2.593 138 S HA 0.498 4.968 4.470 -0.001 0.000 0.217 138 S C 1.779 176.334 174.600 -0.076 0.000 0.966 138 S CA -0.013 58.153 58.200 -0.058 0.000 0.914 138 S CB -0.199 62.954 63.200 -0.078 0.000 0.776 138 S HN 0.635 nan 8.310 nan 0.000 0.523 139 A N 1.215 123.983 122.820 -0.086 0.000 2.327 139 A HA 0.602 4.921 4.320 -0.001 0.000 0.228 139 A C 1.459 179.111 177.584 0.113 0.000 1.275 139 A CA 0.019 52.041 52.037 -0.025 0.000 0.875 139 A CB -1.413 17.508 19.000 -0.131 0.000 0.925 139 A HN 1.337 nan 8.150 nan 0.000 0.493 140 G N 0.463 109.308 108.800 0.074 0.000 2.386 140 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.295 140 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.295 140 G C 0.809 175.779 174.900 0.117 0.000 0.979 140 G CA 0.596 45.764 45.100 0.115 0.000 1.193 140 G HN 0.678 nan 8.290 nan 0.000 0.508 141 R N 0.218 120.773 120.500 0.093 0.000 2.200 141 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 141 R C 2.928 179.306 176.300 0.130 0.000 1.127 141 R CA 1.640 57.791 56.100 0.084 0.000 0.989 141 R CB -0.216 30.119 30.300 0.059 0.000 0.869 141 R HN 0.739 nan 8.270 nan 0.000 0.459 142 S N 0.817 116.638 115.700 0.201 0.000 2.402 142 S HA -0.113 4.356 4.470 -0.001 0.000 0.229 142 S C 1.944 176.746 174.600 0.335 0.000 1.021 142 S CA 0.696 59.099 58.200 0.338 0.000 0.974 142 S CB -0.261 63.170 63.200 0.386 0.000 0.800 142 S HN 0.301 nan 8.310 nan 0.000 0.484 143 L N 0.715 122.026 121.223 0.147 0.000 2.109 143 L HA 0.076 4.416 4.340 -0.001 0.000 0.207 143 L C 2.410 179.177 176.870 -0.171 0.000 1.086 143 L CA 1.215 55.880 54.840 -0.291 0.000 0.760 143 L CB -0.373 41.436 42.059 -0.418 0.000 0.910 143 L HN 0.350 nan 8.230 nan 0.000 0.437 144 I N -0.263 120.279 120.570 -0.047 0.000 2.163 144 I HA -0.378 3.791 4.170 -0.001 0.000 0.243 144 I C 2.560 178.657 176.117 -0.032 0.000 1.085 144 I CA 1.489 62.769 61.300 -0.034 0.000 1.347 144 I CB -0.286 37.708 38.000 -0.011 0.000 1.044 144 I HN 0.395 nan 8.210 nan 0.000 0.408 145 Q N 0.555 120.376 119.800 0.034 0.000 2.079 145 Q HA -0.158 4.182 4.340 -0.001 0.000 0.200 145 Q C 2.482 178.478 176.000 -0.008 0.000 0.974 145 Q CA 1.628 57.497 55.803 0.110 0.000 0.840 145 Q CB -0.310 28.607 28.738 0.298 0.000 0.898 145 Q HN 0.576 nan 8.270 nan 0.000 0.430 146 A N 0.999 123.619 122.820 -0.333 0.000 1.902 146 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 146 A C 2.074 179.570 177.584 -0.145 0.000 1.181 146 A CA 1.148 52.690 52.037 -0.826 0.000 0.623 146 A CB -0.631 17.910 19.000 -0.765 0.000 0.818 146 A HN 0.280 nan 8.150 nan 0.000 0.443 147 L N -0.858 120.323 121.223 -0.071 0.000 2.109 147 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 147 L C 2.532 179.567 176.870 0.274 0.000 1.086 147 L CA 0.736 55.652 54.840 0.126 0.000 0.760 147 L CB -0.446 41.671 42.059 0.097 0.000 0.910 147 L HN 0.364 nan 8.230 nan 0.000 0.437 148 L N -0.422 120.874 121.223 0.122 0.000 2.017 148 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 148 L C 2.861 179.861 176.870 0.218 0.000 1.073 148 L CA 1.283 56.173 54.840 0.084 0.000 0.745 148 L CB -0.664 41.347 42.059 -0.081 0.000 0.894 148 L HN 0.232 nan 8.230 nan 0.000 0.432 149 A N -0.122 122.850 122.820 0.253 0.000 1.930 149 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 149 A C 2.323 180.237 177.584 0.551 0.000 1.175 149 A CA 1.681 53.948 52.037 0.383 0.000 0.627 149 A CB -0.440 18.770 19.000 0.352 0.000 0.815 149 A HN 0.276 nan 8.150 nan 0.000 0.443 150 R N -1.114 119.717 120.500 0.553 0.000 2.075 150 R HA -0.157 4.183 4.340 -0.001 0.000 0.232 150 R C 1.902 178.439 176.300 0.394 0.000 1.126 150 R CA 2.071 58.383 56.100 0.354 0.000 0.963 150 R CB -1.181 29.212 30.300 0.155 0.000 0.858 150 R HN 0.602 nan 8.270 nan 0.000 0.435 151 Y N -0.305 120.202 120.300 0.345 0.000 2.145 151 Y HA -0.290 4.260 4.550 -0.000 0.000 0.286 151 Y C 2.017 177.932 175.900 0.025 0.000 1.145 151 Y CA 2.218 60.339 58.100 0.035 0.000 1.148 151 Y CB -0.743 37.547 38.460 -0.284 0.000 0.981 151 Y HN 0.239 nan 8.280 nan 0.000 0.507 152 Y N 0.315 120.668 120.300 0.088 0.000 2.165 152 Y HA -0.299 4.250 4.550 -0.001 0.000 0.286 152 Y C 2.412 178.362 175.900 0.083 0.000 1.155 152 Y CA 1.966 60.090 58.100 0.040 0.000 1.164 152 Y CB -0.673 37.766 38.460 -0.035 0.000 0.978 152 Y HN 0.302 nan 8.280 nan 0.000 0.513 153 L N -0.083 121.215 121.223 0.124 0.000 2.083 153 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 153 L C 2.126 178.941 176.870 -0.093 0.000 1.083 153 L CA 1.970 56.843 54.840 0.056 0.000 0.752 153 L CB -0.323 41.854 42.059 0.196 0.000 0.899 153 L HN 0.338 nan 8.230 nan 0.000 0.433 154 E N -0.581 119.547 120.200 -0.120 0.000 2.152 154 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 154 E C 1.361 177.777 176.600 -0.306 0.000 0.983 154 E CA 0.837 57.139 56.400 -0.162 0.000 0.818 154 E CB 0.143 29.796 29.700 -0.078 0.000 0.758 154 E HN 0.582 nan 8.360 nan 0.000 0.467 155 N N -0.863 117.545 118.700 -0.487 0.000 2.250 155 N HA 0.055 4.794 4.740 -0.001 0.000 0.190 155 N C -0.470 174.512 175.510 -0.880 0.000 1.116 155 N CA 0.374 53.004 53.050 -0.700 0.000 0.881 155 N CB 0.791 38.700 38.487 -0.964 0.000 1.006 155 N HN 0.055 nan 8.380 nan 0.000 0.491 156 Y N 0.490 120.479 120.300 -0.518 0.000 2.638 156 Y HA 0.342 4.891 4.550 -0.001 0.000 0.339 156 Y C 0.128 175.779 175.900 -0.415 0.000 1.084 156 Y CA -1.069 56.723 58.100 -0.514 0.000 1.068 156 Y CB 1.182 39.143 38.460 -0.832 0.000 1.294 156 Y HN -0.262 nan 8.280 nan 0.000 0.480 157 E N 0.577 120.755 120.200 -0.037 0.000 2.227 157 E HA 0.665 5.015 4.350 -0.001 0.000 0.268 157 E C -0.058 176.600 176.600 0.098 0.000 0.990 157 E CA -0.194 56.210 56.400 0.006 0.000 0.856 157 E CB 1.673 31.389 29.700 0.027 0.000 1.159 157 E HN 0.848 nan 8.360 nan 0.000 0.401 158 G N 1.105 109.980 108.800 0.126 0.000 2.497 158 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.686 158 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.686 158 G C -0.892 174.173 174.900 0.276 0.000 1.288 158 G CA -0.881 44.334 45.100 0.192 0.000 0.899 158 G HN 0.308 nan 8.290 nan 0.000 0.608 159 K N -0.864 119.610 120.400 0.123 0.000 2.210 159 K HA 0.794 5.114 4.320 -0.001 0.000 0.236 159 K C -0.180 176.592 176.600 0.286 0.000 1.016 159 K CA -0.832 55.549 56.287 0.156 0.000 0.913 159 K CB 1.688 34.118 32.500 -0.116 0.000 1.141 159 K HN 0.425 nan 8.250 nan 0.000 0.462 160 I N 1.891 122.660 120.570 0.332 0.000 2.436 160 I HA 0.297 4.467 4.170 -0.001 0.000 0.289 160 I C -0.821 175.354 176.117 0.097 0.000 1.010 160 I CA -0.732 60.675 61.300 0.178 0.000 1.098 160 I CB 1.608 39.684 38.000 0.128 0.000 1.266 160 I HN 0.291 nan 8.210 nan 0.000 0.434 161 L N 7.377 128.453 121.223 -0.245 0.000 2.296 161 L HA 0.618 4.958 4.340 -0.001 0.000 0.286 161 L C -1.000 175.702 176.870 -0.280 0.000 1.023 161 L CA -0.603 53.896 54.840 -0.569 0.000 0.812 161 L CB 1.412 42.701 42.059 -1.283 0.000 1.223 161 L HN 0.567 nan 8.230 nan 0.000 0.421 162 I N 6.263 126.704 120.570 -0.215 0.000 2.410 162 I HA 0.358 4.528 4.170 -0.001 0.000 0.286 162 I C -0.339 175.662 176.117 -0.192 0.000 1.009 162 I CA -0.473 60.730 61.300 -0.162 0.000 1.111 162 I CB 1.911 39.816 38.000 -0.159 0.000 1.262 162 I HN 0.466 nan 8.210 nan 0.000 0.443 163 I N 7.250 127.692 120.570 -0.214 0.000 2.331 163 I HA 0.394 4.563 4.170 -0.001 0.000 0.292 163 I C 0.103 176.120 176.117 -0.167 0.000 0.998 163 I CA -0.769 60.352 61.300 -0.298 0.000 1.267 163 I CB 1.440 39.063 38.000 -0.627 0.000 1.386 163 I HN 0.314 nan 8.210 nan 0.000 0.476 164 V N 4.198 124.038 119.914 -0.122 0.000 3.046 164 V HA 0.552 4.672 4.120 -0.001 0.000 0.316 164 V C -2.119 173.987 176.094 0.022 0.000 1.104 164 V CA -1.540 60.736 62.300 -0.040 0.000 1.006 164 V CB 1.487 33.277 31.823 -0.054 0.000 1.058 164 V HN 0.484 nan 8.190 nan 0.000 0.440 165 P HA 0.015 nan 4.420 nan 0.000 0.219 165 P C 0.590 177.923 177.300 0.056 0.000 1.150 165 P CA 1.673 64.819 63.100 0.075 0.000 0.814 165 P CB 0.029 31.752 31.700 0.039 0.000 0.787 166 T N -6.208 108.361 114.554 0.025 0.000 2.865 166 T HA 0.374 4.723 4.350 -0.001 0.000 0.294 166 T C 0.966 175.666 174.700 -0.001 0.000 1.119 166 T CA -0.404 61.705 62.100 0.016 0.000 1.007 166 T CB 1.202 70.076 68.868 0.011 0.000 1.225 166 T HN -0.334 nan 8.240 nan 0.000 0.515 167 T N 0.753 115.305 114.554 -0.003 0.000 2.821 167 T HA 0.036 4.385 4.350 -0.001 0.000 0.267 167 T C 2.247 176.935 174.700 -0.019 0.000 1.046 167 T CA 1.654 63.745 62.100 -0.014 0.000 1.139 167 T CB -0.822 68.038 68.868 -0.013 0.000 0.871 167 T HN 0.797 nan 8.240 nan 0.000 0.454 168 A N 1.047 123.860 122.820 -0.013 0.000 1.930 168 A HA 0.077 4.396 4.320 -0.001 0.000 0.217 168 A C 2.116 179.689 177.584 -0.018 0.000 1.175 168 A CA 1.047 53.076 52.037 -0.014 0.000 0.627 168 A CB -0.695 18.300 19.000 -0.008 0.000 0.815 168 A HN 0.507 nan 8.150 nan 0.000 0.443 169 L N -0.381 120.831 121.223 -0.017 0.000 2.551 169 L HA -0.081 4.259 4.340 -0.001 0.000 0.228 169 L C 2.291 179.132 176.870 -0.049 0.000 1.153 169 L CA 1.029 55.855 54.840 -0.024 0.000 0.851 169 L CB -0.494 41.556 42.059 -0.014 0.000 0.959 169 L HN 0.328 nan 8.230 nan 0.000 0.451 170 T N -1.376 113.148 114.554 -0.050 0.000 2.896 170 T HA -0.109 4.241 4.350 -0.001 0.000 0.263 170 T C 1.917 176.574 174.700 -0.072 0.000 1.050 170 T CA 1.655 63.711 62.100 -0.072 0.000 1.140 170 T CB 0.025 68.859 68.868 -0.057 0.000 0.877 170 T HN 0.316 nan 8.240 nan 0.000 0.457 171 T N 1.833 116.361 114.554 -0.043 0.000 2.896 171 T HA -0.013 4.337 4.350 -0.001 0.000 0.263 171 T C 2.101 176.792 174.700 -0.016 0.000 1.050 171 T CA 0.563 62.650 62.100 -0.021 0.000 1.140 171 T CB -0.107 68.749 68.868 -0.019 0.000 0.877 171 T HN 0.194 nan 8.240 nan 0.000 0.457 172 Q N 0.634 120.417 119.800 -0.029 0.000 2.045 172 Q HA -0.137 4.203 4.340 -0.001 0.000 0.206 172 Q C 2.376 178.346 176.000 -0.049 0.000 0.991 172 Q CA 1.549 57.337 55.803 -0.025 0.000 0.851 172 Q CB -0.455 28.271 28.738 -0.020 0.000 0.911 172 Q HN 0.393 nan 8.270 nan 0.000 0.418 173 M N 0.287 119.823 119.600 -0.108 0.000 2.080 173 M HA -0.157 4.323 4.480 -0.001 0.000 0.260 173 M C 1.964 178.052 176.300 -0.352 0.000 1.068 173 M CA 2.064 57.219 55.300 -0.242 0.000 1.109 173 M CB -0.691 31.699 32.600 -0.349 0.000 1.342 173 M HN 0.179 nan 8.290 nan 0.000 0.405 174 A N -0.354 122.320 122.820 -0.243 0.000 1.877 174 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 174 A C 1.925 179.474 177.584 -0.057 0.000 1.186 174 A CA 2.146 54.085 52.037 -0.162 0.000 0.620 174 A CB -1.140 17.888 19.000 0.047 0.000 0.822 174 A HN 0.583 nan 8.150 nan 0.000 0.443 175 D N 0.142 120.581 120.400 0.064 0.000 2.144 175 D HA -0.109 4.530 4.640 -0.001 0.000 0.199 175 D C 1.319 177.613 176.300 -0.011 0.000 0.984 175 D CA 1.276 55.326 54.000 0.083 0.000 0.834 175 D CB -0.363 40.488 40.800 0.084 0.000 0.955 175 D HN 0.383 nan 8.370 nan 0.000 0.465 176 D N -0.129 120.259 120.400 -0.019 0.000 2.097 176 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 176 D C 1.965 178.270 176.300 0.008 0.000 0.984 176 D CA 0.506 54.449 54.000 -0.095 0.000 0.826 176 D CB -0.390 40.432 40.800 0.036 0.000 0.973 176 D HN 0.140 nan 8.370 nan 0.000 0.460 177 F N 0.865 120.790 119.950 -0.041 0.000 2.161 177 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 177 F C 2.473 178.373 175.800 0.167 0.000 1.089 177 F CA 0.356 58.443 58.000 0.145 0.000 1.282 177 F CB -0.911 38.034 39.000 -0.092 0.000 1.010 177 F HN -0.145 nan 8.300 nan 0.000 0.485 178 V N -0.544 119.463 119.914 0.155 0.000 2.488 178 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 178 V C 2.009 178.133 176.094 0.049 0.000 1.046 178 V CA 1.908 64.230 62.300 0.035 0.000 1.053 178 V CB -0.539 31.137 31.823 -0.246 0.000 0.679 178 V HN 0.163 nan 8.190 nan 0.000 0.458 179 D N -0.701 119.691 120.400 -0.014 0.000 2.144 179 D HA -0.175 4.464 4.640 -0.001 0.000 0.200 179 D C 1.944 178.264 176.300 0.034 0.000 0.978 179 D CA 1.316 55.291 54.000 -0.041 0.000 0.833 179 D CB -0.209 40.509 40.800 -0.137 0.000 0.961 179 D HN 0.593 nan 8.370 nan 0.000 0.470 180 Y N 0.065 120.439 120.300 0.124 0.000 2.421 180 Y HA 0.004 4.553 4.550 -0.001 0.000 0.292 180 Y C 1.003 176.980 175.900 0.129 0.000 1.136 180 Y CA 0.690 58.857 58.100 0.112 0.000 1.255 180 Y CB 0.193 38.694 38.460 0.068 0.000 0.991 180 Y HN -0.143 nan 8.280 nan 0.000 0.552 181 R N -1.366 119.282 120.500 0.247 0.000 3.908 181 R HA -0.230 4.110 4.340 -0.001 0.000 0.381 181 R C 0.634 176.991 176.300 0.096 0.000 1.135 181 R CA 0.595 56.784 56.100 0.149 0.000 0.990 181 R CB -2.211 28.175 30.300 0.144 0.000 1.557 181 R HN 0.368 nan 8.270 nan 0.000 0.535 182 L N -0.597 120.703 121.223 0.128 0.000 2.446 182 L HA 0.196 4.535 4.340 -0.001 0.000 0.219 182 L C 0.441 177.069 176.870 -0.404 0.000 1.116 182 L CA 0.948 55.723 54.840 -0.108 0.000 0.844 182 L CB 0.142 42.175 42.059 -0.045 0.000 0.970 182 L HN -0.009 nan 8.230 nan 0.000 0.457 183 F N -1.968 118.024 119.950 0.070 0.000 2.692 183 F HA 0.425 4.951 4.527 -0.001 0.000 0.320 183 F C 0.157 175.978 175.800 0.036 0.000 1.123 183 F CA -0.993 57.058 58.000 0.085 0.000 0.961 183 F CB 1.612 40.720 39.000 0.181 0.000 1.383 183 F HN -0.324 nan 8.300 nan 0.000 0.483 184 S N -2.032 113.808 115.700 0.234 0.000 2.599 184 S HA 0.424 4.893 4.470 -0.001 0.000 0.294 184 S C -0.081 174.576 174.600 0.095 0.000 1.094 184 S CA -0.574 57.693 58.200 0.111 0.000 0.931 184 S CB 1.389 64.653 63.200 0.107 0.000 1.093 184 S HN 0.717 nan 8.310 nan 0.000 0.488 185 H N 1.101 120.249 119.070 0.131 0.000 2.456 185 H HA 0.074 4.630 4.556 -0.001 0.000 0.296 185 H C 2.210 177.600 175.328 0.103 0.000 1.079 185 H CA 1.659 57.768 56.048 0.102 0.000 1.322 185 H CB -0.131 29.670 29.762 0.066 0.000 1.388 185 H HN 0.796 nan 8.280 nan 0.000 0.538 186 A N 0.168 123.111 122.820 0.206 0.000 2.121 186 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 186 A C 1.932 179.610 177.584 0.157 0.000 1.154 186 A CA 1.180 53.312 52.037 0.159 0.000 0.679 186 A CB -0.349 18.726 19.000 0.125 0.000 0.795 186 A HN 0.373 nan 8.150 nan 0.000 0.458 187 M N -0.930 118.781 119.600 0.185 0.000 2.441 187 M HA 0.321 4.801 4.480 -0.001 0.000 0.244 187 M C -0.516 175.904 176.300 0.200 0.000 1.122 187 M CA 0.556 55.986 55.300 0.218 0.000 1.041 187 M CB 0.391 33.186 32.600 0.324 0.000 1.438 187 M HN 0.172 nan 8.290 nan 0.000 0.484 188 I N 0.747 121.411 120.570 0.157 0.000 2.418 188 I HA 0.297 4.466 4.170 -0.001 0.000 0.287 188 I C -0.328 175.849 176.117 0.100 0.000 1.008 188 I CA -0.683 60.672 61.300 0.093 0.000 1.104 188 I CB 1.728 39.738 38.000 0.017 0.000 1.264 188 I HN -0.044 nan 8.210 nan 0.000 0.438 189 K N 6.304 126.755 120.400 0.084 0.000 2.293 189 K HA 0.433 4.752 4.320 -0.001 0.000 0.267 189 K C -0.851 175.782 176.600 0.054 0.000 1.010 189 K CA -0.721 55.617 56.287 0.085 0.000 0.875 189 K CB 0.996 33.565 32.500 0.115 0.000 1.106 189 K HN 0.388 nan 8.250 nan 0.000 0.450 190 K N 4.633 125.052 120.400 0.032 0.000 2.234 190 K HA 0.325 4.645 4.320 -0.001 0.000 0.282 190 K C -0.085 176.517 176.600 0.004 0.000 1.039 190 K CA -0.356 55.932 56.287 0.003 0.000 0.928 190 K CB 0.812 33.304 32.500 -0.013 0.000 1.039 190 K HN 0.575 nan 8.250 nan 0.000 0.470 191 I N -2.032 118.536 120.570 -0.002 0.000 2.693 191 I HA 0.709 4.879 4.170 -0.001 0.000 0.303 191 I C 0.358 176.450 176.117 -0.042 0.000 1.025 191 I CA -0.860 60.430 61.300 -0.016 0.000 1.086 191 I CB 2.063 40.062 38.000 -0.002 0.000 1.268 191 I HN 0.631 nan 8.210 nan 0.000 0.440 192 G N 2.837 111.604 108.800 -0.055 0.000 2.351 192 G HA2 0.156 4.115 3.960 -0.001 0.000 0.297 192 G HA3 0.156 4.115 3.960 -0.001 0.000 0.297 192 G C 0.813 175.689 174.900 -0.040 0.000 1.054 192 G CA 0.427 45.494 45.100 -0.055 0.000 1.123 192 G HN 2.243 nan 8.290 nan 0.000 0.512 193 G N -1.145 107.632 108.800 -0.039 0.000 2.475 193 G HA2 0.040 3.999 3.960 -0.001 0.000 0.209 193 G HA3 0.040 3.999 3.960 -0.001 0.000 0.209 193 G C 1.899 176.780 174.900 -0.032 0.000 1.127 193 G CA 1.034 46.114 45.100 -0.032 0.000 0.681 193 G HN 1.963 nan 8.290 nan 0.000 0.517 194 G N 1.517 110.297 108.800 -0.033 0.000 2.534 194 G HA2 0.457 4.416 3.960 -0.001 0.000 0.217 194 G HA3 0.457 4.416 3.960 -0.001 0.000 0.217 194 G C 1.105 175.983 174.900 -0.037 0.000 1.128 194 G CA 1.525 46.605 45.100 -0.033 0.000 0.784 194 G HN 1.828 nan 8.290 nan 0.000 0.542 195 A N 0.357 123.154 122.820 -0.038 0.000 2.565 195 A HA 0.486 4.806 4.320 -0.001 0.000 0.237 195 A C 0.764 178.316 177.584 -0.053 0.000 1.053 195 A CA 0.309 52.321 52.037 -0.042 0.000 0.755 195 A CB 0.246 19.219 19.000 -0.045 0.000 0.980 195 A HN 0.267 nan 8.150 nan 0.000 0.506 196 S N 0.644 116.308 115.700 -0.059 0.000 2.745 196 S HA 0.345 4.815 4.470 -0.001 0.000 0.292 196 S C 1.238 175.785 174.600 -0.089 0.000 1.127 196 S CA -0.822 57.335 58.200 -0.072 0.000 1.007 196 S CB 0.923 64.073 63.200 -0.084 0.000 1.165 196 S HN 0.681 nan 8.310 nan 0.000 0.544 197 K N 1.948 122.293 120.400 -0.092 0.000 2.057 197 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 197 K C 1.680 178.184 176.600 -0.159 0.000 1.050 197 K CA 1.429 57.641 56.287 -0.124 0.000 0.935 197 K CB -0.738 31.710 32.500 -0.088 0.000 0.715 197 K HN 0.739 nan 8.250 nan 0.000 0.439 198 D N 0.893 121.245 120.400 -0.081 0.000 2.182 198 D HA -0.156 4.484 4.640 -0.001 0.000 0.201 198 D C 0.561 176.853 176.300 -0.014 0.000 0.986 198 D CA 0.822 54.813 54.000 -0.014 0.000 0.847 198 D CB -0.327 40.486 40.800 0.022 0.000 0.942 198 D HN 0.088 nan 8.370 nan 0.000 0.467 199 D N 1.180 121.553 120.400 -0.045 0.000 2.169 199 D HA -0.035 4.605 4.640 -0.001 0.000 0.253 199 D C 0.952 177.199 176.300 -0.089 0.000 1.257 199 D CA 0.197 54.188 54.000 -0.015 0.000 0.976 199 D CB 0.263 41.053 40.800 -0.018 0.000 1.195 199 D HN 0.141 nan 8.370 nan 0.000 0.534 200 K N -1.557 118.816 120.400 -0.045 0.000 3.274 200 K HA -0.268 4.051 4.320 -0.001 0.000 0.305 200 K C 0.620 177.229 176.600 0.016 0.000 1.225 200 K CA 1.072 57.312 56.287 -0.078 0.000 0.904 200 K CB -1.405 30.965 32.500 -0.216 0.000 1.227 200 K HN 0.530 nan 8.250 nan 0.000 0.453 201 Y N -1.144 119.176 120.300 0.033 0.000 2.450 201 Y HA 0.110 4.660 4.550 -0.001 0.000 0.279 201 Y C 0.559 176.484 175.900 0.042 0.000 1.106 201 Y CA -0.892 57.227 58.100 0.032 0.000 1.143 201 Y CB 0.713 39.189 38.460 0.027 0.000 1.328 201 Y HN -0.124 nan 8.280 nan 0.000 0.553 202 K N 2.365 122.893 120.400 0.213 0.000 3.387 202 K HA -0.034 4.286 4.320 -0.001 0.000 0.300 202 K C 0.476 177.152 176.600 0.127 0.000 0.980 202 K CA -0.065 56.312 56.287 0.150 0.000 1.098 202 K CB -0.315 32.265 32.500 0.133 0.000 1.227 202 K HN 0.319 nan 8.250 nan 0.000 0.367 203 N N 1.285 120.056 118.700 0.118 0.000 2.381 203 N HA -0.142 4.597 4.740 -0.001 0.000 0.182 203 N C 0.876 176.428 175.510 0.069 0.000 1.025 203 N CA 1.077 54.183 53.050 0.093 0.000 0.888 203 N CB 0.235 38.770 38.487 0.080 0.000 0.965 203 N HN 0.359 nan 8.380 nan 0.000 0.438 204 D N 0.999 121.441 120.400 0.071 0.000 2.137 204 D HA 0.045 4.685 4.640 -0.001 0.000 0.202 204 D C 0.399 176.745 176.300 0.077 0.000 0.970 204 D CA 0.166 54.202 54.000 0.061 0.000 0.837 204 D CB -0.250 40.585 40.800 0.059 0.000 0.981 204 D HN 0.086 nan 8.370 nan 0.000 0.475 205 A N 2.347 125.227 122.820 0.099 0.000 2.589 205 A HA -0.068 4.252 4.320 -0.001 0.000 0.259 205 A C -1.198 176.461 177.584 0.125 0.000 1.000 205 A CA -0.225 51.886 52.037 0.122 0.000 0.847 205 A CB 0.110 19.188 19.000 0.129 0.000 0.885 205 A HN 0.160 nan 8.150 nan 0.000 0.508 206 P HA 0.026 nan 4.420 nan 0.000 0.231 206 P C 0.090 177.516 177.300 0.210 0.000 1.168 206 P CA 0.701 63.906 63.100 0.175 0.000 0.779 206 P CB 0.098 31.923 31.700 0.209 0.000 0.844 207 V N 1.219 121.248 119.914 0.192 0.000 2.417 207 V HA 0.272 4.391 4.120 -0.001 0.000 0.291 207 V C 0.091 176.251 176.094 0.110 0.000 1.024 207 V CA -0.758 61.627 62.300 0.143 0.000 0.861 207 V CB 2.376 34.237 31.823 0.063 0.000 0.985 207 V HN -0.258 nan 8.190 nan 0.000 0.436 208 V N 5.438 125.418 119.914 0.110 0.000 2.540 208 V HA 0.558 4.678 4.120 -0.001 0.000 0.302 208 V C -0.414 175.669 176.094 -0.018 0.000 1.035 208 V CA -0.591 61.772 62.300 0.105 0.000 0.873 208 V CB 2.065 34.043 31.823 0.259 0.000 0.992 208 V HN 0.606 nan 8.190 nan 0.000 0.428 209 V N 3.707 123.600 119.914 -0.035 0.000 2.444 209 V HA 0.973 5.093 4.120 -0.001 0.000 0.294 209 V C 0.479 176.532 176.094 -0.068 0.000 1.022 209 V CA 0.019 62.259 62.300 -0.100 0.000 0.850 209 V CB 1.302 33.028 31.823 -0.161 0.000 0.992 209 V HN 1.057 nan 8.190 nan 0.000 0.426 210 G N 2.509 111.255 108.800 -0.091 0.000 2.721 210 G HA2 0.751 4.711 3.960 -0.001 0.000 0.296 210 G HA3 0.751 4.711 3.960 -0.001 0.000 0.296 210 G C -0.583 174.249 174.900 -0.112 0.000 1.383 210 G CA -0.008 45.044 45.100 -0.080 0.000 0.788 210 G HN 0.747 nan 8.290 nan 0.000 0.500 211 T N -2.924 111.584 114.554 -0.078 0.000 2.944 211 T HA 0.343 4.693 4.350 -0.001 0.000 0.284 211 T C 0.705 175.383 174.700 -0.036 0.000 1.010 211 T CA -0.512 61.562 62.100 -0.045 0.000 1.025 211 T CB 1.846 70.730 68.868 0.028 0.000 1.079 211 T HN 0.515 nan 8.240 nan 0.000 0.516 212 W N 1.075 122.397 121.300 0.037 0.000 2.335 212 W HA -0.132 4.527 4.660 -0.001 0.000 0.311 212 W C 2.889 179.432 176.519 0.040 0.000 1.213 212 W CA 1.501 58.879 57.345 0.055 0.000 1.274 212 W CB -0.402 29.090 29.460 0.053 0.000 1.148 212 W HN 0.886 nan 8.180 nan 0.000 0.498 213 Q N -1.005 118.948 119.800 0.256 0.000 2.047 213 Q HA -0.319 4.021 4.340 -0.001 0.000 0.211 213 Q C 2.008 178.058 176.000 0.083 0.000 1.005 213 Q CA 2.344 58.231 55.803 0.141 0.000 0.866 213 Q CB -1.564 27.226 28.738 0.087 0.000 0.938 213 Q HN 0.246 nan 8.270 nan 0.000 0.414 214 T N 0.140 114.714 114.554 0.033 0.000 2.857 214 T HA -0.060 4.289 4.350 -0.001 0.000 0.266 214 T C 1.942 176.597 174.700 -0.075 0.000 1.048 214 T CA 1.039 63.117 62.100 -0.037 0.000 1.139 214 T CB -0.211 68.616 68.868 -0.068 0.000 0.874 214 T HN 0.178 nan 8.240 nan 0.000 0.455 215 V N 1.516 121.410 119.914 -0.033 0.000 2.295 215 V HA -0.123 3.997 4.120 -0.001 0.000 0.246 215 V C 2.801 179.008 176.094 0.188 0.000 1.049 215 V CA 1.752 64.052 62.300 0.001 0.000 1.024 215 V CB -0.712 31.123 31.823 0.020 0.000 0.648 215 V HN 0.409 nan 8.190 nan 0.000 0.447 216 V N -0.146 119.914 119.914 0.243 0.000 2.688 216 V HA -0.264 3.856 4.120 -0.001 0.000 0.256 216 V C 2.219 178.419 176.094 0.176 0.000 1.084 216 V CA 1.779 64.240 62.300 0.269 0.000 1.103 216 V CB -0.892 31.080 31.823 0.249 0.000 0.688 216 V HN 0.584 nan 8.190 nan 0.000 0.480 217 K N -0.534 119.912 120.400 0.078 0.000 2.486 217 K HA 0.007 4.326 4.320 -0.001 0.000 0.194 217 K C 0.725 177.313 176.600 -0.019 0.000 1.033 217 K CA 0.115 56.412 56.287 0.018 0.000 1.004 217 K CB 0.036 32.515 32.500 -0.034 0.000 0.798 217 K HN 0.460 nan 8.250 nan 0.000 0.495 218 Q N 1.372 121.149 119.800 -0.038 0.000 2.354 218 Q HA 0.171 4.511 4.340 -0.001 0.000 0.244 218 Q C -2.172 173.939 176.000 0.185 0.000 0.969 218 Q CA -1.887 53.826 55.803 -0.149 0.000 0.885 218 Q CB 0.091 28.433 28.738 -0.661 0.000 1.241 218 Q HN 0.091 nan 8.270 nan 0.000 0.461 219 P HA 0.137 nan 4.420 nan 0.000 0.277 219 P C 0.347 177.913 177.300 0.443 0.000 1.240 219 P CA -0.395 62.853 63.100 0.246 0.000 0.798 219 P CB 1.106 32.898 31.700 0.154 0.000 0.979 220 K N 1.348 121.972 120.400 0.373 0.000 2.059 220 K HA -0.183 4.136 4.320 -0.001 0.000 0.212 220 K C 1.702 178.559 176.600 0.427 0.000 1.050 220 K CA 1.722 58.252 56.287 0.405 0.000 0.927 220 K CB -0.343 32.288 32.500 0.218 0.000 0.714 220 K HN 0.546 nan 8.250 nan 0.000 0.447 221 E N -0.249 120.125 120.200 0.290 0.000 2.118 221 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 221 E C 1.898 178.630 176.600 0.221 0.000 0.992 221 E CA 0.898 57.428 56.400 0.215 0.000 0.804 221 E CB -0.645 29.146 29.700 0.152 0.000 0.741 221 E HN 0.464 nan 8.360 nan 0.000 0.458 222 W N 1.179 122.507 121.300 0.047 0.000 2.350 222 W HA -0.176 4.484 4.660 -0.001 0.000 0.289 222 W C 1.655 178.110 176.519 -0.107 0.000 1.215 222 W CA 1.429 58.711 57.345 -0.105 0.000 1.236 222 W CB -0.387 28.924 29.460 -0.249 0.000 1.130 222 W HN -0.040 nan 8.180 nan 0.000 0.541 223 F N 0.400 120.495 119.950 0.242 0.000 2.558 223 F HA -0.074 4.452 4.527 -0.001 0.000 0.298 223 F C 2.698 178.540 175.800 0.069 0.000 1.119 223 F CA 1.294 59.415 58.000 0.201 0.000 1.451 223 F CB -1.042 38.120 39.000 0.271 0.000 1.091 223 F HN -0.104 nan 8.300 nan 0.000 0.563 224 S N 0.319 116.108 115.700 0.148 0.000 2.547 224 S HA -0.194 4.275 4.470 -0.001 0.000 0.235 224 S C 1.604 176.151 174.600 -0.089 0.000 0.980 224 S CA 0.752 58.993 58.200 0.068 0.000 0.941 224 S CB -0.812 62.433 63.200 0.075 0.000 0.763 224 S HN 0.687 nan 8.310 nan 0.000 0.532 225 Q N -0.272 119.313 119.800 -0.359 0.000 2.432 225 Q HA 0.234 4.573 4.340 -0.001 0.000 0.205 225 Q C -0.410 175.223 176.000 -0.612 0.000 0.945 225 Q CA 0.025 55.508 55.803 -0.533 0.000 0.924 225 Q CB -0.418 27.860 28.738 -0.767 0.000 1.016 225 Q HN 0.600 nan 8.270 nan 0.000 0.503 226 F N 0.797 120.659 119.950 -0.146 0.000 2.411 226 F HA 0.442 4.969 4.527 -0.001 0.000 0.350 226 F C 1.359 177.097 175.800 -0.104 0.000 1.114 226 F CA -0.527 57.391 58.000 -0.137 0.000 1.135 226 F CB 1.498 40.392 39.000 -0.177 0.000 1.120 226 F HN 0.017 nan 8.300 nan 0.000 0.495 227 G N 3.170 111.984 108.800 0.023 0.000 2.719 227 G HA2 0.124 4.084 3.960 -0.001 0.000 0.211 227 G HA3 0.124 4.084 3.960 -0.001 0.000 0.211 227 G C 0.013 174.698 174.900 -0.358 0.000 1.140 227 G CA 0.006 45.065 45.100 -0.068 0.000 0.790 227 G HN 0.531 nan 8.290 nan 0.000 0.529 228 M N 0.452 119.769 119.600 -0.472 0.000 2.501 228 M HA 0.698 5.177 4.480 -0.001 0.000 0.293 228 M C -2.048 174.154 176.300 -0.163 0.000 1.192 228 M CA -0.873 54.208 55.300 -0.364 0.000 0.886 228 M CB 2.677 34.892 32.600 -0.642 0.000 1.710 228 M HN 0.003 nan 8.290 nan 0.000 0.457 229 M N 4.820 124.363 119.600 -0.095 0.000 2.421 229 M HA 0.559 5.039 4.480 -0.001 0.000 0.287 229 M C -2.475 173.859 176.300 0.058 0.000 1.183 229 M CA -0.200 55.062 55.300 -0.063 0.000 0.916 229 M CB 2.602 35.154 32.600 -0.079 0.000 1.701 229 M HN 0.973 nan 8.290 nan 0.000 0.470 230 M N 3.466 123.108 119.600 0.070 0.000 2.501 230 M HA 0.437 4.916 4.480 -0.001 0.000 0.293 230 M C -0.836 175.493 176.300 0.050 0.000 1.192 230 M CA -0.443 54.937 55.300 0.133 0.000 0.886 230 M CB 2.829 35.523 32.600 0.157 0.000 1.710 230 M HN 0.700 nan 8.290 nan 0.000 0.457 231 N N 1.292 120.000 118.700 0.014 0.000 2.540 231 N HA 0.238 4.977 4.740 -0.001 0.000 0.275 231 N C -1.994 173.489 175.510 -0.045 0.000 1.053 231 N CA -0.415 52.638 53.050 0.006 0.000 0.876 231 N CB 1.224 39.826 38.487 0.192 0.000 1.284 231 N HN 0.669 nan 8.380 nan 0.000 0.518 232 D N 2.249 122.644 120.400 -0.007 0.000 2.264 232 D HA 0.110 4.749 4.640 -0.001 0.000 0.250 232 D C -0.387 175.920 176.300 0.011 0.000 1.113 232 D CA 0.753 54.753 54.000 -0.001 0.000 0.871 232 D CB 0.595 41.405 40.800 0.017 0.000 1.167 232 D HN 0.434 nan 8.370 nan 0.000 0.447 233 E N 2.087 122.294 120.200 0.011 0.000 2.442 233 E HA -0.198 4.151 4.350 -0.001 0.000 0.256 233 E C 1.173 177.700 176.600 -0.121 0.000 1.095 233 E CA 0.671 57.060 56.400 -0.019 0.000 0.747 233 E CB -2.162 27.508 29.700 -0.050 0.000 1.310 233 E HN 0.674 nan 8.360 nan 0.000 0.396 234 C N -1.921 117.343 119.300 -0.061 0.000 2.449 234 C HA -0.056 4.403 4.460 -0.001 0.000 0.283 234 C C 2.129 177.051 174.990 -0.113 0.000 1.453 234 C CA 0.940 59.942 59.018 -0.026 0.000 1.779 234 C CB -1.627 25.960 27.740 -0.256 0.000 1.779 234 C HN 0.648 nan 8.230 nan 0.000 0.546 235 H N 0.153 119.102 119.070 -0.202 0.000 2.563 235 H HA 0.234 4.789 4.556 -0.000 0.000 0.272 235 H C 1.520 176.850 175.328 0.003 0.000 1.005 235 H CA 0.767 56.669 56.048 -0.244 0.000 1.171 235 H CB -0.523 29.120 29.762 -0.200 0.000 1.351 235 H HN 0.453 nan 8.280 nan 0.000 0.602 236 L N 0.087 121.092 121.223 -0.364 0.000 2.585 236 L HA 0.379 4.718 4.340 -0.001 0.000 0.226 236 L C 1.102 177.905 176.870 -0.111 0.000 1.113 236 L CA -0.172 54.536 54.840 -0.220 0.000 0.876 236 L CB 0.067 41.969 42.059 -0.262 0.000 1.072 236 L HN 0.350 nan 8.230 nan 0.000 0.468 237 A N 0.662 123.446 122.820 -0.060 0.000 2.388 237 A HA 0.435 4.755 4.320 -0.001 0.000 0.257 237 A C 0.541 177.978 177.584 -0.246 0.000 1.095 237 A CA -0.139 51.679 52.037 -0.365 0.000 0.791 237 A CB 0.115 18.953 19.000 -0.271 0.000 1.029 237 A HN 0.277 nan 8.150 nan 0.000 0.489 238 T N -0.167 114.127 114.554 -0.434 0.000 2.928 238 T HA 0.502 4.852 4.350 -0.001 0.000 0.284 238 T C 1.345 175.850 174.700 -0.325 0.000 1.008 238 T CA -0.070 61.861 62.100 -0.282 0.000 1.057 238 T CB 1.486 70.231 68.868 -0.206 0.000 1.018 238 T HN 0.929 nan 8.240 nan 0.000 0.493 239 G N 1.434 110.083 108.800 -0.250 0.000 2.442 239 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.219 239 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.219 239 G C 1.526 176.336 174.900 -0.150 0.000 1.141 239 G CA 0.259 45.229 45.100 -0.217 0.000 0.763 239 G HN 0.648 nan 8.290 nan 0.000 0.554 240 K N 0.998 121.328 120.400 -0.118 0.000 2.063 240 K HA -0.027 4.293 4.320 -0.001 0.000 0.208 240 K C 2.842 179.382 176.600 -0.100 0.000 1.048 240 K CA 1.239 57.477 56.287 -0.082 0.000 0.928 240 K CB -0.775 31.691 32.500 -0.057 0.000 0.713 240 K HN 0.279 nan 8.250 nan 0.000 0.442 241 S N 1.259 116.848 115.700 -0.185 0.000 2.368 241 S HA -0.023 4.446 4.470 -0.001 0.000 0.224 241 S C 2.138 176.665 174.600 -0.122 0.000 1.029 241 S CA 0.810 58.900 58.200 -0.183 0.000 0.988 241 S CB -0.195 62.706 63.200 -0.499 0.000 0.838 241 S HN 0.189 nan 8.310 nan 0.000 0.462 242 I N 2.000 122.416 120.570 -0.257 0.000 2.099 242 I HA -0.224 3.946 4.170 -0.001 0.000 0.239 242 I C 2.734 178.815 176.117 -0.060 0.000 1.066 242 I CA 1.558 62.790 61.300 -0.113 0.000 1.324 242 I CB -0.661 37.216 38.000 -0.205 0.000 1.037 242 I HN 0.377 nan 8.210 nan 0.000 0.401 243 S N 0.586 116.241 115.700 -0.076 0.000 2.419 243 S HA -0.199 4.271 4.470 -0.001 0.000 0.235 243 S C 2.015 176.600 174.600 -0.024 0.000 1.019 243 S CA 1.503 59.679 58.200 -0.040 0.000 0.982 243 S CB -0.843 62.337 63.200 -0.034 0.000 0.789 243 S HN 0.585 nan 8.310 nan 0.000 0.490 244 S N 2.340 118.029 115.700 -0.019 0.000 2.436 244 S HA 0.115 4.585 4.470 -0.001 0.000 0.228 244 S C 1.887 176.452 174.600 -0.058 0.000 1.014 244 S CA 0.564 58.758 58.200 -0.010 0.000 0.950 244 S CB -0.811 62.402 63.200 0.022 0.000 0.784 244 S HN 0.892 nan 8.310 nan 0.000 0.504 245 I N -1.979 118.530 120.570 -0.101 0.000 4.035 245 I HA 0.418 4.588 4.170 -0.001 0.000 0.321 245 I C 1.930 177.858 176.117 -0.315 0.000 1.289 245 I CA -0.283 60.789 61.300 -0.380 0.000 1.236 245 I CB -0.124 37.580 38.000 -0.494 0.000 1.076 245 I HN 0.178 nan 8.210 nan 0.000 0.418 246 I N 1.360 121.854 120.570 -0.127 0.000 2.194 246 I HA -0.293 3.877 4.170 -0.001 0.000 0.246 246 I C 2.104 178.217 176.117 -0.008 0.000 1.093 246 I CA 1.823 63.072 61.300 -0.086 0.000 1.355 246 I CB 0.152 38.104 38.000 -0.080 0.000 1.046 246 I HN 0.290 nan 8.210 nan 0.000 0.413 247 S N 0.472 116.204 115.700 0.053 0.000 2.481 247 S HA 0.003 4.473 4.470 -0.001 0.000 0.231 247 S C 1.766 176.405 174.600 0.065 0.000 0.996 247 S CA 0.814 59.083 58.200 0.115 0.000 0.942 247 S CB -0.180 63.062 63.200 0.070 0.000 0.768 247 S HN 0.745 nan 8.310 nan 0.000 0.520 248 G N 1.375 110.158 108.800 -0.028 0.000 2.403 248 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.216 248 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.216 248 G C 0.647 175.650 174.900 0.173 0.000 1.154 248 G CA 0.092 45.224 45.100 0.055 0.000 0.784 248 G HN 0.456 nan 8.290 nan 0.000 0.538 249 L N 2.850 124.129 121.223 0.093 0.000 2.511 249 L HA 0.109 4.449 4.340 -0.001 0.000 0.239 249 L C 1.592 178.552 176.870 0.149 0.000 1.400 249 L CA -0.537 54.400 54.840 0.161 0.000 1.226 249 L CB -0.174 41.934 42.059 0.082 0.000 1.475 249 L HN 0.308 nan 8.230 nan 0.000 0.428 250 N N -0.334 118.469 118.700 0.173 0.000 2.409 250 N HA -0.135 4.604 4.740 -0.001 0.000 0.179 250 N C 0.780 176.461 175.510 0.284 0.000 1.032 250 N CA 0.745 53.906 53.050 0.184 0.000 0.898 250 N CB 0.044 38.611 38.487 0.132 0.000 0.971 250 N HN 0.376 nan 8.380 nan 0.000 0.441 251 N N -0.158 118.695 118.700 0.255 0.000 2.203 251 N HA 0.033 4.773 4.740 -0.001 0.000 0.207 251 N C -0.554 175.009 175.510 0.088 0.000 1.130 251 N CA -0.191 53.034 53.050 0.292 0.000 0.861 251 N CB 0.168 38.758 38.487 0.171 0.000 1.005 251 N HN 0.146 nan 8.380 nan 0.000 0.507 252 C N 2.345 121.678 119.300 0.054 0.000 2.485 252 C HA 0.215 4.674 4.460 -0.001 0.000 0.408 252 C C 2.133 176.859 174.990 -0.440 0.000 1.034 252 C CA -0.313 58.629 59.018 -0.126 0.000 1.267 252 C CB -1.974 25.747 27.740 -0.030 0.000 1.703 252 C HN 0.395 nan 8.230 nan 0.000 0.530 253 M N 3.070 122.126 119.600 -0.906 0.000 2.149 253 M HA 0.011 4.491 4.480 -0.001 0.000 0.261 253 M C -0.323 175.351 176.300 -1.043 0.000 1.064 253 M CA 1.836 56.219 55.300 -1.529 0.000 1.102 253 M CB 0.073 31.768 32.600 -1.509 0.000 1.369 253 M HN 0.513 nan 8.290 nan 0.000 0.408 254 F N 1.187 120.794 119.950 -0.571 0.000 2.436 254 F HA 0.473 4.999 4.527 -0.001 0.000 0.340 254 F C -0.358 175.047 175.800 -0.659 0.000 1.113 254 F CA -0.615 57.036 58.000 -0.582 0.000 1.022 254 F CB 1.186 39.971 39.000 -0.360 0.000 1.128 254 F HN -0.188 nan 8.300 nan 0.000 0.466 255 K N 4.292 124.223 120.400 -0.781 0.000 2.535 255 K HA 0.564 4.884 4.320 -0.001 0.000 0.250 255 K C -1.766 174.420 176.600 -0.690 0.000 0.948 255 K CA -0.659 55.326 56.287 -0.505 0.000 0.796 255 K CB 2.334 34.704 32.500 -0.218 0.000 1.216 255 K HN 0.458 nan 8.250 nan 0.000 0.432 256 F N 0.056 120.128 119.950 0.204 0.000 2.569 256 F HA 0.473 4.999 4.527 -0.001 0.000 0.312 256 F C 0.589 176.280 175.800 -0.183 0.000 1.109 256 F CA -1.035 57.013 58.000 0.080 0.000 0.919 256 F CB 2.385 41.403 39.000 0.031 0.000 1.211 256 F HN 0.520 nan 8.300 nan 0.000 0.446 257 G N 2.636 111.270 108.800 -0.276 0.000 2.415 257 G HA2 0.708 4.668 3.960 -0.001 0.000 0.327 257 G HA3 0.708 4.668 3.960 -0.001 0.000 0.327 257 G C -1.745 172.989 174.900 -0.277 0.000 1.182 257 G CA -0.648 43.955 45.100 -0.828 0.000 0.924 257 G HN 0.450 nan 8.290 nan 0.000 0.470 258 L N 1.701 122.805 121.223 -0.199 0.000 2.349 258 L HA 0.747 5.087 4.340 -0.001 0.000 0.278 258 L C 0.203 177.040 176.870 -0.055 0.000 0.996 258 L CA -0.457 54.336 54.840 -0.079 0.000 0.825 258 L CB 2.088 44.132 42.059 -0.025 0.000 1.243 258 L HN 0.558 nan 8.230 nan 0.000 0.412 259 S N 0.985 116.654 115.700 -0.051 0.000 2.537 259 S HA 0.668 5.138 4.470 -0.001 0.000 0.271 259 S C 0.274 174.815 174.600 -0.099 0.000 1.148 259 S CA 0.016 58.203 58.200 -0.022 0.000 0.868 259 S CB 1.587 64.797 63.200 0.017 0.000 1.115 259 S HN 0.717 nan 8.310 nan 0.000 0.461 260 G N 0.792 109.509 108.800 -0.138 0.000 3.192 260 G HA2 0.278 4.238 3.960 -0.001 0.000 0.239 260 G HA3 0.278 4.238 3.960 -0.001 0.000 0.239 260 G C 0.044 174.808 174.900 -0.227 0.000 1.084 260 G CA -0.152 44.852 45.100 -0.160 0.000 0.784 260 G HN 0.677 nan 8.290 nan 0.000 0.540 261 S N 1.128 116.595 115.700 -0.388 0.000 2.558 261 S HA 0.314 4.784 4.470 -0.001 0.000 0.238 261 S C -0.287 174.057 174.600 -0.428 0.000 1.183 261 S CA -0.599 57.323 58.200 -0.464 0.000 1.185 261 S CB 0.470 63.259 63.200 -0.685 0.000 1.003 261 S HN 0.056 nan 8.310 nan 0.000 0.478 262 L N 2.380 123.448 121.223 -0.259 0.000 2.706 262 L HA 0.007 4.346 4.340 -0.001 0.000 0.282 262 L C 1.223 178.022 176.870 -0.118 0.000 1.219 262 L CA 0.883 55.616 54.840 -0.179 0.000 0.935 262 L CB -0.503 41.484 42.059 -0.120 0.000 1.204 262 L HN 0.317 nan 8.230 nan 0.000 0.491 263 R N 2.333 122.790 120.500 -0.073 0.000 4.113 263 R HA -0.022 4.317 4.340 -0.001 0.000 0.179 263 R C 0.240 176.567 176.300 0.045 0.000 1.781 263 R CA -0.070 56.048 56.100 0.030 0.000 1.402 263 R CB -0.303 30.095 30.300 0.164 0.000 1.375 263 R HN 0.590 nan 8.270 nan 0.000 0.786 264 D N -0.427 119.973 120.400 0.000 0.000 2.348 264 D HA -0.006 4.634 4.640 -0.001 0.000 0.211 264 D C 1.577 177.877 176.300 0.001 0.000 0.998 264 D CA 0.555 54.556 54.000 0.003 0.000 0.873 264 D CB 0.512 41.303 40.800 -0.014 0.000 0.925 264 D HN 0.515 nan 8.370 nan 0.000 0.524 265 G N -0.032 108.769 108.800 0.002 0.000 3.210 265 G HA2 0.053 4.012 3.960 -0.001 0.000 0.220 265 G HA3 0.053 4.012 3.960 -0.001 0.000 0.220 265 G C 0.263 175.169 174.900 0.010 0.000 1.200 265 G CA 0.009 45.111 45.100 0.003 0.000 0.834 265 G HN 0.068 nan 8.290 nan 0.000 0.524 266 K N -1.383 119.022 120.400 0.008 0.000 2.527 266 K HA 0.510 4.829 4.320 -0.001 0.000 0.260 266 K C 0.524 177.092 176.600 -0.054 0.000 0.937 266 K CA -0.574 55.709 56.287 -0.006 0.000 0.826 266 K CB 2.011 34.516 32.500 0.008 0.000 1.359 266 K HN -0.103 nan 8.250 nan 0.000 0.434 267 A N 1.401 124.172 122.820 -0.082 0.000 2.168 267 A HA -0.126 4.194 4.320 -0.001 0.000 0.215 267 A C 1.306 178.571 177.584 -0.531 0.000 1.152 267 A CA 1.461 53.407 52.037 -0.152 0.000 0.716 267 A CB -0.971 18.045 19.000 0.027 0.000 0.794 267 A HN 0.907 nan 8.150 nan 0.000 0.465 268 N N -0.459 117.859 118.700 -0.637 0.000 2.515 268 N HA -0.022 4.717 4.740 -0.001 0.000 0.191 268 N C 1.269 176.492 175.510 -0.478 0.000 1.182 268 N CA 0.419 52.889 53.050 -0.966 0.000 0.879 268 N CB -0.255 37.830 38.487 -0.670 0.000 0.984 268 N HN 0.298 nan 8.380 nan 0.000 0.453 269 I N 1.018 121.476 120.570 -0.187 0.000 2.454 269 I HA -0.165 4.005 4.170 -0.001 0.000 0.254 269 I C 2.135 178.268 176.117 0.027 0.000 1.156 269 I CA 0.908 62.255 61.300 0.078 0.000 1.433 269 I CB -0.246 37.789 38.000 0.059 0.000 1.082 269 I HN 0.356 nan 8.210 nan 0.000 0.432 270 M N 0.167 119.696 119.600 -0.118 0.000 2.117 270 M HA -0.275 4.205 4.480 -0.001 0.000 0.262 270 M C 2.059 178.341 176.300 -0.031 0.000 1.065 270 M CA 2.131 57.413 55.300 -0.030 0.000 1.114 270 M CB -0.237 32.370 32.600 0.011 0.000 1.361 270 M HN 0.493 nan 8.290 nan 0.000 0.408 271 Q N -1.690 118.007 119.800 -0.172 0.000 2.435 271 Q HA -0.123 4.217 4.340 -0.001 0.000 0.207 271 Q C 1.192 177.105 176.000 -0.145 0.000 0.956 271 Q CA 0.862 56.574 55.803 -0.151 0.000 0.917 271 Q CB -0.409 28.224 28.738 -0.175 0.000 0.997 271 Q HN 0.494 nan 8.270 nan 0.000 0.497 272 Y N 1.498 121.785 120.300 -0.022 0.000 2.243 272 Y HA -0.101 4.448 4.550 -0.001 0.000 0.293 272 Y C 2.531 178.515 175.900 0.141 0.000 1.124 272 Y CA 0.893 59.059 58.100 0.109 0.000 1.159 272 Y CB -0.199 38.359 38.460 0.162 0.000 1.008 272 Y HN 0.141 nan 8.280 nan 0.000 0.527 273 V N -2.788 117.280 119.914 0.257 0.000 2.626 273 V HA -0.037 4.083 4.120 -0.001 0.000 0.252 273 V C 2.237 178.388 176.094 0.095 0.000 1.067 273 V CA 1.805 64.219 62.300 0.189 0.000 1.081 273 V CB -1.499 30.418 31.823 0.156 0.000 0.686 273 V HN 0.320 nan 8.190 nan 0.000 0.468 274 G N -0.015 108.797 108.800 0.019 0.000 2.403 274 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 274 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 274 G C 1.485 176.296 174.900 -0.150 0.000 1.154 274 G CA 1.243 46.301 45.100 -0.070 0.000 0.784 274 G HN 0.488 nan 8.290 nan 0.000 0.538 275 M N -0.438 119.027 119.600 -0.225 0.000 2.248 275 M HA 0.352 4.832 4.480 -0.001 0.000 0.265 275 M C 1.577 177.556 176.300 -0.535 0.000 1.079 275 M CA 1.270 56.286 55.300 -0.475 0.000 1.150 275 M CB -0.167 31.986 32.600 -0.745 0.000 1.366 275 M HN 0.172 nan 8.290 nan 0.000 0.433 276 F N -0.242 119.737 119.950 0.048 0.000 2.694 276 F HA 0.551 5.077 4.527 -0.001 0.000 0.292 276 F C 1.341 177.137 175.800 -0.007 0.000 1.121 276 F CA 0.234 58.243 58.000 0.016 0.000 1.352 276 F CB 0.024 39.076 39.000 0.087 0.000 1.107 276 F HN 0.304 nan 8.300 nan 0.000 0.597 277 G N 0.952 109.858 108.800 0.177 0.000 2.592 277 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.684 277 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.684 277 G C -0.837 174.167 174.900 0.174 0.000 1.291 277 G CA -1.190 43.991 45.100 0.134 0.000 0.891 277 G HN 0.127 nan 8.290 nan 0.000 0.544 278 E N -0.756 119.536 120.200 0.153 0.000 2.436 278 E HA 0.257 4.607 4.350 -0.001 0.000 0.262 278 E C 0.706 177.413 176.600 0.178 0.000 1.063 278 E CA 0.202 56.697 56.400 0.158 0.000 0.944 278 E CB 0.646 30.434 29.700 0.148 0.000 0.950 278 E HN 0.442 nan 8.360 nan 0.000 0.444 279 I N 2.770 123.433 120.570 0.155 0.000 2.496 279 I HA 0.072 4.241 4.170 -0.001 0.000 0.285 279 I C -0.239 175.992 176.117 0.191 0.000 1.080 279 I CA 0.060 61.444 61.300 0.140 0.000 1.404 279 I CB 0.220 38.264 38.000 0.075 0.000 1.403 279 I HN 0.346 nan 8.210 nan 0.000 0.539 280 F N 7.799 127.780 119.950 0.052 0.000 2.518 280 F HA 0.493 5.020 4.527 -0.000 0.000 0.323 280 F C -0.571 175.249 175.800 0.033 0.000 1.129 280 F CA -0.848 57.181 58.000 0.049 0.000 0.920 280 F CB 1.105 40.136 39.000 0.052 0.000 1.160 280 F HN 0.295 nan 8.300 nan 0.000 0.440 281 K N 8.637 128.469 120.400 -0.946 0.000 2.413 281 K HA 0.514 4.834 4.320 -0.001 0.000 0.257 281 K C -2.633 173.390 176.600 -0.962 0.000 0.946 281 K CA -1.942 53.903 56.287 -0.737 0.000 0.823 281 K CB 1.492 33.795 32.500 -0.328 0.000 1.109 281 K HN 0.443 nan 8.250 nan 0.000 0.427 282 P HA 0.000 nan 4.420 nan 0.000 0.216 282 P CA 0.000 62.989 63.100 -0.185 0.000 0.800 282 P CB 0.000 31.706 31.700 0.010 0.000 0.726