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 3gjx_1_E DATA FIRST_RESID -2 DATA SEQUENCE LGSMEELSQA LASSFSVSQD LNSTAAPHPR LSXXXSKYSS LEQSERRRRL DATA SEQUENCE LELQKSKRLD YVNHARRLAE DDWTGMXXXX XXXXXXXXXX XXXXXKLPKH DATA SEQUENCE YANQLMLSEW LIDVPSDLGQ EWIVVVCPVG KRALIVASRG STSAYTKSGY DATA SEQUENCE CVNRFSSLLP GGNRXXXXAK DYTILDCIYN EVNQTYYVLD VMCWRGHPFY DATA SEQUENCE DCQTDFRFYW MHSKLPEEEG LGEKTKLNPF KFVGLKNFPC TPESLCDVLS DATA SEQUENCE MDFPFEVDGL LFYHKQTHYS PGSTPLVGWL RPYMVSDVLG VAVXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XHSPDHPGCL MEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.870 176.870 0.000 0.000 1.165 -2 L CA 0.000 54.841 54.840 0.002 0.000 0.813 -2 L CB 0.000 42.060 42.059 0.002 0.000 0.961 -1 G N 0.891 109.691 108.800 -0.000 0.000 2.975 -1 G HA2 0.327 4.287 3.960 0.000 0.000 0.159 -1 G HA3 0.327 4.287 3.960 0.000 0.000 0.159 -1 G C 1.022 175.920 174.900 -0.003 0.000 1.525 -1 G CA 0.532 45.631 45.100 -0.002 0.000 1.075 -1 G HN 0.347 nan 8.290 nan 0.000 0.574 0 S N -0.916 114.781 115.700 -0.004 0.000 2.453 0 S HA -0.050 4.420 4.470 0.000 0.000 0.231 0 S C 2.220 176.816 174.600 -0.006 0.000 1.005 0 S CA 1.136 59.332 58.200 -0.007 0.000 0.949 0 S CB -0.148 63.048 63.200 -0.008 0.000 0.774 0 S HN 0.220 nan 8.310 nan 0.000 0.510 1 M N 1.583 121.181 119.600 -0.003 0.000 2.160 1 M HA 0.131 4.611 4.480 0.000 0.000 0.264 1 M C 2.472 178.773 176.300 0.001 0.000 1.073 1 M CA 1.323 56.623 55.300 -0.001 0.000 1.142 1 M CB -1.309 31.292 32.600 0.001 0.000 1.358 1 M HN 0.421 nan 8.290 nan 0.000 0.422 2 E N 0.690 120.892 120.200 0.003 0.000 2.110 2 E HA -0.232 4.118 4.350 0.000 0.000 0.193 2 E C 1.782 178.385 176.600 0.005 0.000 0.988 2 E CA 1.278 57.682 56.400 0.006 0.000 0.804 2 E CB -0.049 29.654 29.700 0.006 0.000 0.745 2 E HN 0.616 nan 8.360 nan 0.000 0.458 3 E N 0.058 120.258 120.200 0.001 0.000 2.204 3 E HA -0.173 4.177 4.350 0.000 0.000 0.194 3 E C 2.265 178.862 176.600 -0.005 0.000 0.989 3 E CA 0.562 56.961 56.400 -0.002 0.000 0.824 3 E CB -0.026 29.670 29.700 -0.006 0.000 0.756 3 E HN 0.172 nan 8.360 nan 0.000 0.477 4 L N 0.286 121.505 121.223 -0.008 0.000 2.068 4 L HA -0.043 4.297 4.340 0.000 0.000 0.204 4 L C 2.322 179.188 176.870 -0.006 0.000 1.076 4 L CA 1.579 56.409 54.840 -0.016 0.000 0.753 4 L CB -0.414 41.634 42.059 -0.018 0.000 0.910 4 L HN -0.011 nan 8.230 nan 0.000 0.439 5 S N -0.474 115.230 115.700 0.006 0.000 2.370 5 S HA -0.196 4.274 4.470 0.000 0.000 0.226 5 S C 1.835 176.454 174.600 0.032 0.000 1.033 5 S CA 1.280 59.492 58.200 0.020 0.000 1.011 5 S CB -0.310 62.903 63.200 0.022 0.000 0.852 5 S HN 0.512 nan 8.310 nan 0.000 0.457 6 Q N 0.640 120.456 119.800 0.027 0.000 2.224 6 Q HA 0.110 4.451 4.340 0.000 0.000 0.203 6 Q C 2.349 178.376 176.000 0.045 0.000 0.970 6 Q CA 1.126 56.951 55.803 0.036 0.000 0.865 6 Q CB -0.536 28.218 28.738 0.027 0.000 0.922 6 Q HN 0.587 nan 8.270 nan 0.000 0.445 7 A N 0.808 123.644 122.820 0.027 0.000 1.872 7 A HA -0.079 4.241 4.320 0.000 0.000 0.214 7 A C 2.157 179.769 177.584 0.047 0.000 1.187 7 A CA 0.763 52.816 52.037 0.026 0.000 0.614 7 A CB -0.676 18.317 19.000 -0.012 0.000 0.826 7 A HN 0.322 nan 8.150 nan 0.000 0.442 8 L N -0.499 120.739 121.223 0.025 0.000 2.046 8 L HA -0.154 4.186 4.340 0.000 0.000 0.208 8 L C 2.812 179.801 176.870 0.200 0.000 1.077 8 L CA 1.595 56.471 54.840 0.059 0.000 0.747 8 L CB -0.300 41.776 42.059 0.028 0.000 0.896 8 L HN 0.387 nan 8.230 nan 0.000 0.432 9 A N -1.581 121.322 122.820 0.140 0.000 1.873 9 A HA -0.156 4.164 4.320 0.000 0.000 0.215 9 A C 2.249 179.922 177.584 0.148 0.000 1.186 9 A CA 2.058 54.178 52.037 0.138 0.000 0.616 9 A CB -0.535 18.522 19.000 0.094 0.000 0.823 9 A HN 0.478 nan 8.150 nan 0.000 0.442 10 S N -0.911 114.876 115.700 0.146 0.000 2.524 10 S HA 0.211 4.681 4.470 0.000 0.000 0.215 10 S C 0.336 175.080 174.600 0.240 0.000 0.986 10 S CA 0.342 58.639 58.200 0.162 0.000 0.911 10 S CB 0.422 63.704 63.200 0.137 0.000 0.805 10 S HN 0.367 nan 8.310 nan 0.000 0.501 11 S N 1.500 117.351 115.700 0.251 0.000 2.539 11 S HA 0.433 4.903 4.470 0.000 0.000 0.185 11 S C -1.208 173.592 174.600 0.334 0.000 1.181 11 S CA -0.415 57.975 58.200 0.315 0.000 1.216 11 S CB 0.281 63.608 63.200 0.211 0.000 1.476 11 S HN 0.321 nan 8.310 nan 0.000 0.395 12 F N 2.473 122.484 119.950 0.101 0.000 3.152 12 F HA 0.669 5.196 4.527 0.000 0.000 0.367 12 F C -0.828 175.001 175.800 0.048 0.000 1.272 12 F CA -0.648 57.392 58.000 0.067 0.000 1.172 12 F CB 1.109 40.141 39.000 0.054 0.000 1.552 12 F HN 0.182 nan 8.300 nan 0.000 0.616 13 S N 4.055 119.776 115.700 0.036 0.000 2.542 13 S HA 0.595 5.065 4.470 0.000 0.000 0.276 13 S C -0.587 173.974 174.600 -0.065 0.000 1.148 13 S CA -0.403 57.738 58.200 -0.098 0.000 0.886 13 S CB 1.539 64.712 63.200 -0.046 0.000 1.109 13 S HN 0.264 nan 8.310 nan 0.000 0.458 14 V N 3.644 123.496 119.914 -0.103 0.000 2.599 14 V HA 0.100 4.220 4.120 0.000 0.000 0.245 14 V C 2.061 178.132 176.094 -0.038 0.000 1.046 14 V CA 1.703 63.971 62.300 -0.054 0.000 1.065 14 V CB -0.017 31.767 31.823 -0.065 0.000 0.703 14 V HN 0.826 nan 8.190 nan 0.000 0.464 15 S N -1.667 114.002 115.700 -0.051 0.000 2.497 15 S HA 0.071 4.541 4.470 0.000 0.000 0.218 15 S C 0.701 175.272 174.600 -0.048 0.000 1.023 15 S CA -0.109 58.063 58.200 -0.046 0.000 0.913 15 S CB 0.111 63.280 63.200 -0.050 0.000 0.800 15 S HN 0.637 nan 8.310 nan 0.000 0.505 16 Q N 1.577 121.342 119.800 -0.058 0.000 2.453 16 Q HA -0.189 4.151 4.340 0.000 0.000 0.294 16 Q C -1.205 174.743 176.000 -0.087 0.000 1.295 16 Q CA 0.764 56.518 55.803 -0.080 0.000 0.853 16 Q CB -1.472 27.230 28.738 -0.061 0.000 1.193 16 Q HN 0.665 nan 8.270 nan 0.000 0.461 17 D N -0.861 119.495 120.400 -0.072 0.000 2.217 17 D HA 0.527 5.167 4.640 0.000 0.000 0.248 17 D C 0.075 176.340 176.300 -0.058 0.000 1.008 17 D CA -0.787 53.176 54.000 -0.062 0.000 0.914 17 D CB 0.838 41.609 40.800 -0.049 0.000 1.182 17 D HN 0.146 nan 8.370 nan 0.000 0.451 18 L N 0.829 122.025 121.223 -0.045 0.000 2.349 18 L HA 0.241 4.581 4.340 0.000 0.000 0.275 18 L C 0.431 177.310 176.870 0.014 0.000 1.115 18 L CA -0.617 54.206 54.840 -0.029 0.000 0.820 18 L CB -0.242 41.803 42.059 -0.022 0.000 1.135 18 L HN 0.543 nan 8.230 nan 0.000 0.445 19 N N 0.510 119.236 118.700 0.043 0.000 2.727 19 N HA -0.201 4.539 4.740 0.000 0.000 0.249 19 N C -0.097 175.517 175.510 0.173 0.000 1.048 19 N CA 0.491 53.616 53.050 0.125 0.000 0.714 19 N CB -0.628 37.927 38.487 0.113 0.000 0.959 19 N HN 0.641 nan 8.380 nan 0.000 0.544 20 S N -0.203 115.564 115.700 0.112 0.000 2.562 20 S HA 0.151 4.621 4.470 0.000 0.000 0.281 20 S C 1.670 176.331 174.600 0.102 0.000 1.333 20 S CA 0.284 58.514 58.200 0.050 0.000 1.052 20 S CB 0.731 63.939 63.200 0.013 0.000 0.884 20 S HN 0.366 nan 8.310 nan 0.000 0.506 21 T N 2.429 116.900 114.554 -0.137 0.000 3.148 21 T HA 0.183 4.533 4.350 0.000 0.000 0.253 21 T C 1.677 176.344 174.700 -0.055 0.000 1.134 21 T CA 0.467 62.389 62.100 -0.296 0.000 1.051 21 T CB -0.254 68.140 68.868 -0.790 0.000 0.959 21 T HN 0.655 nan 8.240 nan 0.000 0.525 22 A N 1.239 124.048 122.820 -0.019 0.000 2.019 22 A HA 0.562 4.882 4.320 0.000 0.000 0.219 22 A C 1.499 179.142 177.584 0.098 0.000 1.164 22 A CA 0.830 52.875 52.037 0.012 0.000 0.644 22 A CB -0.675 18.316 19.000 -0.015 0.000 0.805 22 A HN 0.831 nan 8.150 nan 0.000 0.449 23 A N -0.836 122.092 122.820 0.180 0.000 2.322 23 A HA 0.707 5.028 4.320 0.000 0.000 0.327 23 A C -2.839 174.964 177.584 0.365 0.000 1.134 23 A CA -1.998 50.163 52.037 0.207 0.000 0.831 23 A CB 0.491 19.577 19.000 0.143 0.000 1.288 23 A HN 0.107 nan 8.150 nan 0.000 0.472 24 P HA 0.065 nan 4.420 nan 0.000 0.271 24 P C -0.392 176.853 177.300 -0.091 0.000 1.233 24 P CA -0.037 63.181 63.100 0.198 0.000 0.789 24 P CB 0.199 31.963 31.700 0.107 0.000 0.951 25 H N 3.006 121.630 119.070 -0.745 0.000 3.125 25 H HA -0.032 4.524 4.556 0.000 0.000 0.310 25 H C -1.460 173.581 175.328 -0.477 0.000 0.980 25 H CA -0.981 54.348 56.048 -1.199 0.000 1.422 25 H CB 0.158 29.198 29.762 -1.203 0.000 1.432 25 H HN 0.218 nan 8.280 nan 0.000 0.577 26 P HA -0.081 nan 4.420 nan 0.000 0.226 26 P C 1.273 178.618 177.300 0.075 0.000 1.146 26 P CA 0.787 63.885 63.100 -0.004 0.000 0.773 26 P CB 0.279 31.963 31.700 -0.027 0.000 0.772 27 R N -0.547 120.066 120.500 0.189 0.000 2.189 27 R HA 0.051 4.391 4.340 0.000 0.000 0.223 27 R C 1.159 177.433 176.300 -0.044 0.000 1.092 27 R CA 0.752 56.852 56.100 0.000 0.000 0.989 27 R CB -1.082 29.112 30.300 -0.176 0.000 0.876 27 R HN 0.245 nan 8.270 nan 0.000 0.457 28 L N -0.342 120.856 121.223 -0.042 0.000 3.036 28 L HA 0.343 4.683 4.340 0.000 0.000 0.237 28 L C 0.185 177.053 176.870 -0.005 0.000 1.319 28 L CA -0.374 54.445 54.840 -0.035 0.000 1.112 28 L CB 0.216 42.249 42.059 -0.044 0.000 1.480 28 L HN -0.048 nan 8.230 nan 0.000 0.506 34 K N 1.611 122.062 120.400 0.085 0.000 2.484 34 K HA 0.194 4.514 4.320 0.000 0.000 0.280 34 K C 0.806 177.484 176.600 0.131 0.000 1.013 34 K CA 0.202 56.552 56.287 0.105 0.000 1.029 34 K CB -0.003 32.538 32.500 0.068 0.000 0.902 34 K HN 0.851 nan 8.250 nan 0.000 0.481 35 Y N 2.000 122.323 120.300 0.039 0.000 2.511 35 Y HA 0.192 4.742 4.550 0.000 0.000 0.279 35 Y C 0.848 176.769 175.900 0.035 0.000 1.157 35 Y CA 0.408 58.529 58.100 0.034 0.000 1.300 35 Y CB 0.532 39.011 38.460 0.033 0.000 1.052 35 Y HN 0.469 nan 8.280 nan 0.000 0.529 36 S N 0.115 115.624 115.700 -0.317 0.000 2.614 36 S HA 0.183 4.653 4.470 0.000 0.000 0.230 36 S C 0.394 174.926 174.600 -0.114 0.000 0.952 36 S CA 0.093 58.099 58.200 -0.323 0.000 0.949 36 S CB -0.259 62.760 63.200 -0.303 0.000 0.786 36 S HN 0.443 nan 8.310 nan 0.000 0.478 37 S N 1.057 116.730 115.700 -0.045 0.000 2.718 37 S HA 0.885 5.355 4.470 0.000 0.000 0.300 37 S C -1.119 173.488 174.600 0.011 0.000 1.117 37 S CA -0.575 57.625 58.200 0.001 0.000 1.002 37 S CB 1.332 64.546 63.200 0.023 0.000 1.092 37 S HN 0.271 nan 8.310 nan 0.000 0.542 38 L N 1.509 122.744 121.223 0.019 0.000 2.700 38 L HA 0.515 4.855 4.340 0.000 0.000 0.255 38 L C -0.293 176.592 176.870 0.025 0.000 0.933 38 L CA -0.094 54.761 54.840 0.025 0.000 0.920 38 L CB 1.733 43.804 42.059 0.020 0.000 1.472 38 L HN 0.716 nan 8.230 nan 0.000 0.426 39 E N 1.005 121.221 120.200 0.027 0.000 2.489 39 E HA 0.178 4.528 4.350 0.000 0.000 0.193 39 E C -0.474 176.139 176.600 0.022 0.000 1.057 39 E CA 0.553 56.968 56.400 0.025 0.000 0.866 39 E CB 0.308 30.022 29.700 0.024 0.000 0.916 39 E HN 0.645 nan 8.360 nan 0.000 0.500 40 Q N -0.999 118.815 119.800 0.023 0.000 2.293 40 Q HA 0.457 4.797 4.340 0.000 0.000 0.261 40 Q C -0.187 175.829 176.000 0.027 0.000 0.960 40 Q CA -0.319 55.498 55.803 0.023 0.000 0.882 40 Q CB 2.075 30.827 28.738 0.023 0.000 1.275 40 Q HN -0.032 nan 8.270 nan 0.000 0.445 41 S N 1.141 116.860 115.700 0.032 0.000 2.590 41 S HA -0.009 4.461 4.470 0.000 0.000 0.281 41 S C 0.960 175.595 174.600 0.058 0.000 1.068 41 S CA -0.232 57.996 58.200 0.046 0.000 1.193 41 S CB 0.361 63.593 63.200 0.054 0.000 1.040 41 S HN 0.560 nan 8.310 nan 0.000 0.544 42 E N 2.106 122.337 120.200 0.052 0.000 2.049 42 E HA -0.107 4.243 4.350 0.000 0.000 0.198 42 E C 2.185 178.814 176.600 0.049 0.000 1.007 42 E CA 1.046 57.485 56.400 0.065 0.000 0.809 42 E CB -0.015 29.716 29.700 0.051 0.000 0.749 42 E HN 0.143 nan 8.360 nan 0.000 0.450 43 R N 0.547 121.067 120.500 0.033 0.000 2.070 43 R HA -0.089 4.252 4.340 0.000 0.000 0.232 43 R C 2.346 178.653 176.300 0.012 0.000 1.138 43 R CA 1.428 57.540 56.100 0.020 0.000 0.936 43 R CB -0.405 29.906 30.300 0.017 0.000 0.839 43 R HN 0.132 nan 8.270 nan 0.000 0.429 44 R N 0.087 120.595 120.500 0.014 0.000 2.127 44 R HA -0.125 4.215 4.340 0.000 0.000 0.238 44 R C 2.421 178.717 176.300 -0.007 0.000 1.134 44 R CA 1.443 57.545 56.100 0.004 0.000 0.975 44 R CB -0.239 30.067 30.300 0.009 0.000 0.865 44 R HN 0.222 nan 8.270 nan 0.000 0.447 45 R N 0.022 120.525 120.500 0.006 0.000 2.073 45 R HA -0.102 4.238 4.340 0.000 0.000 0.234 45 R C 2.401 178.657 176.300 -0.073 0.000 1.134 45 R CA 1.417 57.503 56.100 -0.022 0.000 0.952 45 R CB -0.318 30.007 30.300 0.042 0.000 0.850 45 R HN 0.170 nan 8.270 nan 0.000 0.433 46 R N 1.141 121.617 120.500 -0.040 0.000 2.083 46 R HA -0.155 4.185 4.340 0.000 0.000 0.237 46 R C 2.237 178.504 176.300 -0.055 0.000 1.137 46 R CA 1.482 57.554 56.100 -0.048 0.000 0.951 46 R CB -0.424 29.868 30.300 -0.013 0.000 0.851 46 R HN 0.265 nan 8.270 nan 0.000 0.434 47 L N 0.832 122.032 121.223 -0.039 0.000 2.017 47 L HA -0.200 4.140 4.340 0.000 0.000 0.208 47 L C 2.428 179.264 176.870 -0.056 0.000 1.073 47 L CA 1.342 56.160 54.840 -0.038 0.000 0.745 47 L CB -0.198 41.846 42.059 -0.025 0.000 0.894 47 L HN 0.339 nan 8.230 nan 0.000 0.432 48 L N -0.660 120.523 121.223 -0.067 0.000 2.093 48 L HA -0.224 4.116 4.340 0.000 0.000 0.208 48 L C 2.561 179.359 176.870 -0.120 0.000 1.085 48 L CA 1.263 56.054 54.840 -0.081 0.000 0.755 48 L CB -0.413 41.600 42.059 -0.076 0.000 0.904 48 L HN 0.299 nan 8.230 nan 0.000 0.435 49 E N -0.226 119.885 120.200 -0.149 0.000 2.047 49 E HA -0.217 4.133 4.350 0.000 0.000 0.191 49 E C 2.167 178.685 176.600 -0.137 0.000 0.987 49 E CA 0.893 57.184 56.400 -0.182 0.000 0.799 49 E CB -0.147 29.425 29.700 -0.214 0.000 0.752 49 E HN 0.255 nan 8.360 nan 0.000 0.449 50 L N 1.342 122.508 121.223 -0.094 0.000 2.189 50 L HA -0.212 4.128 4.340 0.000 0.000 0.214 50 L C 2.259 179.091 176.870 -0.063 0.000 1.097 50 L CA 1.546 56.347 54.840 -0.065 0.000 0.764 50 L CB -0.476 41.557 42.059 -0.044 0.000 0.900 50 L HN 0.103 nan 8.230 nan 0.000 0.436 51 Q N -0.507 119.250 119.800 -0.073 0.000 2.432 51 Q HA -0.060 4.280 4.340 0.000 0.000 0.205 51 Q C 1.102 177.063 176.000 -0.066 0.000 0.945 51 Q CA 0.311 56.079 55.803 -0.058 0.000 0.924 51 Q CB 0.061 28.769 28.738 -0.051 0.000 1.016 51 Q HN 0.455 nan 8.270 nan 0.000 0.503 52 K N 1.399 121.724 120.400 -0.126 0.000 3.319 52 K HA 0.084 4.404 4.320 0.000 0.000 0.296 52 K C -0.235 176.344 176.600 -0.035 0.000 0.916 52 K CA -0.119 56.059 56.287 -0.181 0.000 1.103 52 K CB -0.011 32.143 32.500 -0.577 0.000 1.142 52 K HN -0.086 nan 8.250 nan 0.000 0.416 53 S N 1.749 117.452 115.700 0.006 0.000 2.513 53 S HA 0.066 4.536 4.470 0.000 0.000 0.276 53 S C 0.010 174.654 174.600 0.073 0.000 1.254 53 S CA -0.614 57.610 58.200 0.040 0.000 1.053 53 S CB 0.911 64.119 63.200 0.014 0.000 0.958 53 S HN 0.232 nan 8.310 nan 0.000 0.491 54 K N 3.255 123.714 120.400 0.099 0.000 2.382 54 K HA 0.087 4.407 4.320 0.000 0.000 0.286 54 K C 0.627 177.250 176.600 0.038 0.000 1.062 54 K CA 0.309 56.659 56.287 0.106 0.000 1.000 54 K CB 0.113 32.678 32.500 0.107 0.000 0.954 54 K HN 0.743 nan 8.250 nan 0.000 0.470 55 R N 3.835 124.340 120.500 0.008 0.000 2.513 55 R HA 0.122 4.462 4.340 0.000 0.000 0.245 55 R C -0.430 175.812 176.300 -0.096 0.000 0.908 55 R CA -0.271 55.807 56.100 -0.036 0.000 1.023 55 R CB 0.400 30.679 30.300 -0.035 0.000 1.338 55 R HN 0.350 nan 8.270 nan 0.000 0.575 56 L N 1.904 123.032 121.223 -0.158 0.000 2.325 56 L HA 0.300 4.640 4.340 0.000 0.000 0.279 56 L C -0.415 176.245 176.870 -0.349 0.000 1.054 56 L CA -0.352 54.274 54.840 -0.358 0.000 0.804 56 L CB 1.394 43.037 42.059 -0.694 0.000 1.200 56 L HN -0.003 nan 8.230 nan 0.000 0.436 57 D N 1.222 121.444 120.400 -0.296 0.000 2.522 57 D HA 0.062 4.702 4.640 0.000 0.000 0.218 57 D C 0.538 176.761 176.300 -0.128 0.000 1.149 57 D CA -0.089 53.820 54.000 -0.152 0.000 0.981 57 D CB 0.155 40.904 40.800 -0.086 0.000 1.041 57 D HN 0.324 nan 8.370 nan 0.000 0.518 58 Y N 1.514 121.824 120.300 0.017 0.000 2.571 58 Y HA -0.085 4.465 4.550 0.000 0.000 0.294 58 Y C 2.212 178.199 175.900 0.144 0.000 1.141 58 Y CA 0.225 58.368 58.100 0.073 0.000 1.308 58 Y CB 0.008 38.560 38.460 0.153 0.000 1.002 58 Y HN 0.264 nan 8.280 nan 0.000 0.551 59 V N -0.020 120.003 119.914 0.181 0.000 2.307 59 V HA -0.282 3.838 4.120 0.000 0.000 0.245 59 V C 2.125 178.279 176.094 0.100 0.000 1.045 59 V CA 2.144 64.510 62.300 0.110 0.000 1.024 59 V CB -0.540 31.303 31.823 0.033 0.000 0.651 59 V HN 0.379 nan 8.190 nan 0.000 0.449 60 N N -0.875 117.859 118.700 0.057 0.000 2.354 60 N HA -0.159 4.581 4.740 0.000 0.000 0.179 60 N C 1.899 177.421 175.510 0.021 0.000 1.021 60 N CA 1.106 54.163 53.050 0.011 0.000 0.887 60 N CB -0.246 38.231 38.487 -0.017 0.000 0.974 60 N HN 0.648 nan 8.380 nan 0.000 0.437 61 H N -0.724 118.338 119.070 -0.013 0.000 2.372 61 H HA 0.095 4.651 4.556 0.000 0.000 0.301 61 H C 1.583 176.955 175.328 0.073 0.000 1.065 61 H CA 1.202 57.253 56.048 0.006 0.000 1.364 61 H CB 0.125 29.872 29.762 -0.025 0.000 1.406 61 H HN 0.304 nan 8.280 nan 0.000 0.521 62 A N 1.456 124.329 122.820 0.088 0.000 2.019 62 A HA -0.135 4.185 4.320 0.000 0.000 0.219 62 A C 2.491 179.994 177.584 -0.136 0.000 1.164 62 A CA 1.002 53.112 52.037 0.121 0.000 0.644 62 A CB -0.555 18.681 19.000 0.393 0.000 0.805 62 A HN 0.354 nan 8.150 nan 0.000 0.449 63 R N -0.549 119.838 120.500 -0.188 0.000 2.073 63 R HA -0.022 4.318 4.340 0.000 0.000 0.229 63 R C 2.369 178.368 176.300 -0.501 0.000 1.120 63 R CA 1.110 56.957 56.100 -0.422 0.000 0.967 63 R CB -0.190 29.989 30.300 -0.202 0.000 0.862 63 R HN 0.525 nan 8.270 nan 0.000 0.436 64 R N 0.198 120.411 120.500 -0.478 0.000 2.075 64 R HA -0.078 4.262 4.340 0.000 0.000 0.232 64 R C 2.415 178.183 176.300 -0.886 0.000 1.126 64 R CA 1.143 56.772 56.100 -0.784 0.000 0.963 64 R CB -0.338 29.442 30.300 -0.867 0.000 0.858 64 R HN 0.205 nan 8.270 nan 0.000 0.435 65 L N 0.232 121.146 121.223 -0.515 0.000 2.042 65 L HA -0.189 4.151 4.340 0.000 0.000 0.210 65 L C 2.655 179.468 176.870 -0.095 0.000 1.076 65 L CA 1.358 56.111 54.840 -0.145 0.000 0.749 65 L CB -0.512 41.535 42.059 -0.020 0.000 0.893 65 L HN 0.259 nan 8.230 nan 0.000 0.432 66 A N -0.459 122.170 122.820 -0.318 0.000 1.930 66 A HA -0.168 4.152 4.320 0.000 0.000 0.217 66 A C 1.853 179.265 177.584 -0.286 0.000 1.175 66 A CA 1.518 53.332 52.037 -0.372 0.000 0.627 66 A CB -0.236 18.167 19.000 -0.995 0.000 0.815 66 A HN 0.515 nan 8.150 nan 0.000 0.443 67 E N -0.918 119.071 120.200 -0.352 0.000 2.548 67 E HA 0.103 4.453 4.350 0.000 0.000 0.206 67 E C -0.517 175.922 176.600 -0.267 0.000 1.005 67 E CA 0.096 56.331 56.400 -0.275 0.000 0.951 67 E CB 0.285 29.806 29.700 -0.299 0.000 1.035 67 E HN 0.441 nan 8.360 nan 0.000 0.470 68 D N 2.398 122.638 120.400 -0.267 0.000 2.704 68 D HA -0.202 4.438 4.640 0.000 0.000 0.232 68 D C -1.165 174.741 176.300 -0.657 0.000 1.183 68 D CA 0.800 54.635 54.000 -0.275 0.000 0.647 68 D CB -0.835 40.055 40.800 0.150 0.000 1.013 68 D HN 0.143 nan 8.370 nan 0.000 0.415 69 D N -0.087 119.654 120.400 -1.099 0.000 2.425 69 D HA 0.352 4.993 4.640 0.000 0.000 0.240 69 D C -0.141 175.537 176.300 -1.038 0.000 1.080 69 D CA -0.541 52.968 54.000 -0.818 0.000 0.836 69 D CB 0.301 40.817 40.800 -0.473 0.000 1.125 69 D HN 0.381 nan 8.370 nan 0.000 0.525 70 W N 2.226 123.448 121.300 -0.129 0.000 2.300 70 W HA 0.164 4.824 4.660 0.000 0.000 0.366 70 W C 0.521 176.969 176.519 -0.118 0.000 0.913 70 W CA -0.619 56.614 57.345 -0.186 0.000 2.200 70 W CB 0.939 30.221 29.460 -0.297 0.000 1.182 70 W HN 0.192 nan 8.180 nan 0.000 0.586 71 T N -0.001 114.576 114.554 0.040 0.000 2.824 71 T HA 0.681 5.031 4.350 0.000 0.000 0.280 71 T C 0.639 175.337 174.700 -0.003 0.000 0.995 71 T CA 1.011 63.127 62.100 0.028 0.000 1.009 71 T CB 0.987 69.862 68.868 0.011 0.000 0.955 71 T HN 0.423 nan 8.240 nan 0.000 0.452 72 G N 4.331 113.133 108.800 0.003 0.000 2.731 72 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 72 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 72 G C 0.220 175.117 174.900 -0.004 0.000 1.349 72 G CA -0.173 44.922 45.100 -0.009 0.000 1.225 72 G HN 0.867 nan 8.290 nan 0.000 0.526 94 L N 3.374 124.488 121.223 -0.183 0.000 4.880 94 L HA 0.134 4.474 4.340 0.000 0.000 0.251 94 L C -2.554 174.166 176.870 -0.249 0.000 1.109 94 L CA -1.000 53.668 54.840 -0.288 0.000 1.220 94 L CB 1.145 42.955 42.059 -0.415 0.000 1.906 94 L HN 0.442 nan 8.230 nan 0.000 0.592 95 P HA 0.038 nan 4.420 nan 0.000 0.261 95 P C 0.204 177.380 177.300 -0.207 0.000 1.173 95 P CA 0.112 63.119 63.100 -0.155 0.000 0.760 95 P CB 0.615 32.264 31.700 -0.087 0.000 0.783 96 K N 1.096 121.284 120.400 -0.353 0.000 2.418 96 K HA -0.022 4.298 4.320 0.000 0.000 0.195 96 K C 0.304 175.723 176.600 -1.968 0.000 1.035 96 K CA 0.810 56.662 56.287 -0.725 0.000 1.003 96 K CB 0.036 32.206 32.500 -0.550 0.000 0.793 96 K HN 0.638 nan 8.250 nan 0.000 0.494 97 H N -3.081 115.220 119.070 -1.282 0.000 4.267 97 H HA 0.152 4.708 4.556 0.000 0.000 0.428 97 H C -0.019 174.692 175.328 -1.029 0.000 1.393 97 H CA -0.564 54.486 56.048 -1.664 0.000 0.918 97 H CB 0.222 29.349 29.762 -1.058 0.000 1.062 97 H HN -0.170 nan 8.280 nan 0.000 0.785 98 Y N -0.094 120.018 120.300 -0.314 0.000 2.500 98 Y HA 0.453 5.003 4.550 0.000 0.000 0.270 98 Y C 0.957 176.715 175.900 -0.236 0.000 1.134 98 Y CA 0.311 58.184 58.100 -0.378 0.000 1.293 98 Y CB 0.123 38.040 38.460 -0.905 0.000 1.063 98 Y HN 0.381 nan 8.280 nan 0.000 0.534 99 A N 0.481 123.229 122.820 -0.119 0.000 2.340 99 A HA 0.371 4.691 4.320 0.000 0.000 0.268 99 A C 0.467 178.013 177.584 -0.062 0.000 1.100 99 A CA -0.083 51.887 52.037 -0.112 0.000 0.803 99 A CB -0.407 18.486 19.000 -0.179 0.000 1.043 99 A HN 0.667 nan 8.150 nan 0.000 0.488 100 N N 0.101 118.788 118.700 -0.022 0.000 2.815 100 N HA -0.141 4.599 4.740 0.000 0.000 0.248 100 N C 0.299 175.851 175.510 0.069 0.000 1.110 100 N CA 0.772 53.825 53.050 0.005 0.000 0.699 100 N CB -0.496 37.971 38.487 -0.032 0.000 1.040 100 N HN 0.677 nan 8.380 nan 0.000 0.555 101 Q N -0.231 119.648 119.800 0.131 0.000 2.378 101 Q HA 0.253 4.593 4.340 0.000 0.000 0.216 101 Q C 0.532 176.739 176.000 0.346 0.000 0.892 101 Q CA 0.472 56.421 55.803 0.244 0.000 0.931 101 Q CB 0.714 29.600 28.738 0.246 0.000 1.086 101 Q HN 0.541 nan 8.270 nan 0.000 0.528 102 L N 1.199 122.580 121.223 0.264 0.000 2.350 102 L HA 0.378 4.719 4.340 0.000 0.000 0.275 102 L C 0.346 177.322 176.870 0.177 0.000 1.099 102 L CA -0.432 54.593 54.840 0.308 0.000 0.808 102 L CB 0.738 42.922 42.059 0.209 0.000 1.149 102 L HN 0.081 nan 8.230 nan 0.000 0.442 103 M N 4.336 123.977 119.600 0.068 0.000 2.120 103 M HA 0.373 4.853 4.480 0.000 0.000 0.354 103 M C -1.243 175.001 176.300 -0.094 0.000 1.287 103 M CA -0.184 55.007 55.300 -0.182 0.000 1.103 103 M CB 0.455 32.662 32.600 -0.655 0.000 1.623 103 M HN 0.453 nan 8.290 nan 0.000 0.471 104 L N 4.821 125.989 121.223 -0.092 0.000 2.307 104 L HA 0.477 4.817 4.340 0.000 0.000 0.284 104 L C 0.413 177.210 176.870 -0.121 0.000 1.023 104 L CA -0.843 53.935 54.840 -0.104 0.000 0.810 104 L CB 1.838 43.837 42.059 -0.100 0.000 1.231 104 L HN 0.838 nan 8.230 nan 0.000 0.423 105 S N 1.869 117.482 115.700 -0.144 0.000 2.600 105 S HA 0.317 4.787 4.470 0.000 0.000 0.265 105 S C -0.191 174.346 174.600 -0.105 0.000 1.325 105 S CA -0.680 57.454 58.200 -0.109 0.000 1.002 105 S CB 1.313 64.469 63.200 -0.072 0.000 0.921 105 S HN 0.621 nan 8.310 nan 0.000 0.554 106 E N -0.524 119.658 120.200 -0.030 0.000 2.243 106 E HA 0.282 4.632 4.350 0.000 0.000 0.260 106 E C -0.982 175.643 176.600 0.042 0.000 0.985 106 E CA -0.779 55.615 56.400 -0.009 0.000 0.858 106 E CB 0.761 30.487 29.700 0.044 0.000 1.210 106 E HN 0.705 nan 8.360 nan 0.000 0.411 107 W N 1.229 122.553 121.300 0.039 0.000 2.193 107 W HA 0.061 4.721 4.660 0.000 0.000 0.338 107 W C 0.193 176.701 176.519 -0.018 0.000 1.310 107 W CA -0.283 57.074 57.345 0.021 0.000 1.243 107 W CB 0.286 29.620 29.460 -0.211 0.000 1.165 107 W HN 0.264 nan 8.180 nan 0.000 0.566 108 L N 6.254 127.655 121.223 0.297 0.000 2.536 108 L HA 0.123 4.463 4.340 0.000 0.000 0.282 108 L C -0.010 176.905 176.870 0.075 0.000 1.147 108 L CA 0.894 55.795 54.840 0.101 0.000 0.936 108 L CB -0.516 41.528 42.059 -0.026 0.000 1.279 108 L HN 0.564 nan 8.230 nan 0.000 0.461 109 I N 1.515 122.104 120.570 0.033 0.000 3.196 109 I HA 0.143 4.313 4.170 0.000 0.000 0.248 109 I C 0.192 176.308 176.117 -0.001 0.000 1.105 109 I CA -0.048 61.272 61.300 0.034 0.000 1.482 109 I CB 0.174 38.182 38.000 0.013 0.000 1.400 109 I HN 0.477 nan 8.210 nan 0.000 0.464 110 D N 2.178 122.567 120.400 -0.018 0.000 2.453 110 D HA 0.145 4.785 4.640 0.000 0.000 0.223 110 D C -0.326 175.916 176.300 -0.096 0.000 1.183 110 D CA -0.089 53.890 54.000 -0.034 0.000 0.933 110 D CB 0.396 41.192 40.800 -0.006 0.000 1.038 110 D HN -0.213 nan 8.370 nan 0.000 0.513 111 V N 5.727 125.560 119.914 -0.135 0.000 2.557 111 V HA 0.073 4.193 4.120 0.000 0.000 0.301 111 V C -1.658 174.303 176.094 -0.222 0.000 1.026 111 V CA -0.929 61.228 62.300 -0.238 0.000 1.137 111 V CB 0.371 32.069 31.823 -0.209 0.000 0.917 111 V HN 0.552 nan 8.190 nan 0.000 0.484 112 P HA 0.042 nan 4.420 nan 0.000 0.262 112 P C 0.881 178.104 177.300 -0.128 0.000 1.199 112 P CA 0.223 63.191 63.100 -0.219 0.000 0.763 112 P CB 0.540 31.944 31.700 -0.492 0.000 0.790 113 S N 1.645 117.328 115.700 -0.028 0.000 2.442 113 S HA -0.164 4.306 4.470 0.000 0.000 0.236 113 S C 0.925 175.538 174.600 0.021 0.000 1.007 113 S CA 1.193 59.389 58.200 -0.007 0.000 0.965 113 S CB -0.618 62.593 63.200 0.019 0.000 0.773 113 S HN 0.527 nan 8.310 nan 0.000 0.504 114 D N 0.319 120.760 120.400 0.067 0.000 2.643 114 D HA 0.203 4.843 4.640 0.000 0.000 0.244 114 D C 1.115 177.505 176.300 0.150 0.000 1.257 114 D CA -0.496 53.575 54.000 0.119 0.000 0.831 114 D CB -0.118 40.788 40.800 0.177 0.000 1.043 114 D HN 0.346 nan 8.370 nan 0.000 0.488 115 L N 1.411 122.633 121.223 -0.000 0.000 1.989 115 L HA 0.019 4.359 4.340 0.000 0.000 0.211 115 L C 2.252 179.192 176.870 0.117 0.000 1.071 115 L CA 2.483 57.266 54.840 -0.095 0.000 0.749 115 L CB -0.824 41.070 42.059 -0.276 0.000 0.890 115 L HN 0.230 nan 8.230 nan 0.000 0.431 116 G N -1.591 107.259 108.800 0.084 0.000 2.498 116 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 116 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 116 G C 1.268 176.248 174.900 0.132 0.000 1.119 116 G CA 0.879 46.045 45.100 0.111 0.000 0.766 116 G HN 0.701 nan 8.290 nan 0.000 0.552 117 Q N -1.265 118.618 119.800 0.137 0.000 2.423 117 Q HA 0.314 4.654 4.340 0.000 0.000 0.231 117 Q C 1.718 177.792 176.000 0.123 0.000 0.894 117 Q CA 0.586 56.460 55.803 0.118 0.000 0.938 117 Q CB 0.193 28.987 28.738 0.093 0.000 1.079 117 Q HN 0.283 nan 8.270 nan 0.000 0.552 118 E N -0.528 119.784 120.200 0.186 0.000 2.498 118 E HA 0.178 4.528 4.350 0.000 0.000 0.203 118 E C -1.239 175.321 176.600 -0.066 0.000 1.013 118 E CA 0.065 56.496 56.400 0.051 0.000 0.927 118 E CB 0.501 30.238 29.700 0.061 0.000 1.012 118 E HN 0.260 nan 8.360 nan 0.000 0.482 119 W N 0.502 121.779 121.300 -0.039 0.000 2.902 119 W HA 0.500 5.160 4.660 0.000 0.000 0.346 119 W C -0.159 176.451 176.519 0.152 0.000 1.139 119 W CA -1.028 56.349 57.345 0.055 0.000 1.139 119 W CB 0.758 30.315 29.460 0.161 0.000 1.439 119 W HN -0.231 nan 8.180 nan 0.000 0.558 120 I N 0.149 120.994 120.570 0.458 0.000 2.957 120 I HA 0.821 4.991 4.170 0.000 0.000 0.310 120 I C -1.474 174.919 176.117 0.459 0.000 1.063 120 I CA -1.308 60.239 61.300 0.412 0.000 1.033 120 I CB 1.343 39.539 38.000 0.327 0.000 1.230 120 I HN 0.249 nan 8.210 nan 0.000 0.447 121 V N 4.062 124.164 119.914 0.313 0.000 2.555 121 V HA 0.578 4.698 4.120 0.000 0.000 0.302 121 V C -0.786 175.404 176.094 0.160 0.000 1.038 121 V CA -0.423 61.913 62.300 0.060 0.000 0.887 121 V CB 2.025 33.703 31.823 -0.243 0.000 0.991 121 V HN 0.596 nan 8.190 nan 0.000 0.434 122 V N 7.291 127.270 119.914 0.109 0.000 2.357 122 V HA 0.399 4.519 4.120 0.000 0.000 0.284 122 V C 0.022 176.138 176.094 0.037 0.000 1.018 122 V CA -0.564 61.792 62.300 0.093 0.000 0.841 122 V CB 1.829 33.703 31.823 0.085 0.000 0.991 122 V HN 0.721 nan 8.190 nan 0.000 0.437 123 V N 4.362 124.309 119.914 0.054 0.000 2.637 123 V HA 0.162 4.282 4.120 0.000 0.000 0.296 123 V C 0.293 176.331 176.094 -0.094 0.000 1.046 123 V CA -0.031 62.186 62.300 -0.139 0.000 1.066 123 V CB 0.956 32.424 31.823 -0.592 0.000 0.968 123 V HN 0.971 nan 8.190 nan 0.000 0.483 124 C N 6.543 125.780 119.300 -0.105 0.000 2.507 124 C HA 0.626 5.086 4.460 0.000 0.000 0.319 124 C C -2.508 172.326 174.990 -0.261 0.000 1.208 124 C CA -1.178 57.755 59.018 -0.141 0.000 1.619 124 C CB 1.815 29.612 27.740 0.095 0.000 2.230 124 C HN 0.662 nan 8.230 nan 0.000 0.492 125 P HA 0.257 nan 4.420 nan 0.000 0.284 125 P C -0.508 176.650 177.300 -0.237 0.000 1.258 125 P CA -0.357 62.294 63.100 -0.748 0.000 0.824 125 P CB 0.678 31.554 31.700 -1.375 0.000 1.038 126 V N 1.726 121.590 119.914 -0.082 0.000 2.572 126 V HA 0.643 4.763 4.120 0.000 0.000 0.291 126 V C 0.190 176.249 176.094 -0.058 0.000 1.039 126 V CA 1.242 63.531 62.300 -0.019 0.000 1.055 126 V CB -0.575 31.274 31.823 0.043 0.000 0.969 126 V HN 0.896 nan 8.190 nan 0.000 0.482 127 G N 5.418 114.197 108.800 -0.035 0.000 2.321 127 G HA2 0.259 4.219 3.960 0.000 0.000 0.296 127 G HA3 0.259 4.219 3.960 0.000 0.000 0.296 127 G C -1.443 173.466 174.900 0.015 0.000 1.287 127 G CA -0.978 44.101 45.100 -0.035 0.000 0.846 127 G HN 0.750 nan 8.290 nan 0.000 0.508 128 K N 0.138 120.578 120.400 0.067 0.000 2.156 128 K HA 0.509 4.829 4.320 0.000 0.000 0.271 128 K C -0.206 176.460 176.600 0.110 0.000 0.995 128 K CA -0.774 55.569 56.287 0.094 0.000 0.890 128 K CB 2.217 34.799 32.500 0.137 0.000 1.073 128 K HN 0.487 nan 8.250 nan 0.000 0.454 129 R N 1.231 121.776 120.500 0.075 0.000 2.357 129 R HA 0.459 4.800 4.340 0.000 0.000 0.296 129 R C -1.333 175.043 176.300 0.126 0.000 1.052 129 R CA 0.043 56.195 56.100 0.087 0.000 0.988 129 R CB 0.994 31.310 30.300 0.027 0.000 1.025 129 R HN 0.738 nan 8.270 nan 0.000 0.469 130 A N 3.949 126.865 122.820 0.161 0.000 2.574 130 A HA 0.486 4.806 4.320 0.000 0.000 0.297 130 A C -1.969 175.718 177.584 0.171 0.000 1.062 130 A CA -0.795 51.344 52.037 0.169 0.000 0.686 130 A CB 1.326 20.440 19.000 0.191 0.000 1.285 130 A HN 0.661 nan 8.150 nan 0.000 0.403 131 L N 2.742 124.082 121.223 0.195 0.000 2.276 131 L HA 0.624 4.965 4.340 0.000 0.000 0.286 131 L C -0.909 176.072 176.870 0.185 0.000 1.061 131 L CA -0.208 54.759 54.840 0.212 0.000 0.807 131 L CB 0.499 42.720 42.059 0.269 0.000 1.177 131 L HN 0.543 nan 8.230 nan 0.000 0.429 132 I N 6.437 127.076 120.570 0.115 0.000 2.354 132 I HA 0.352 4.522 4.170 0.000 0.000 0.292 132 I C -0.695 175.451 176.117 0.048 0.000 0.989 132 I CA -0.577 60.745 61.300 0.036 0.000 1.188 132 I CB 1.745 39.757 38.000 0.021 0.000 1.342 132 I HN 0.299 nan 8.210 nan 0.000 0.457 133 V N 5.749 125.676 119.914 0.022 0.000 2.409 133 V HA 0.514 4.634 4.120 0.000 0.000 0.290 133 V C 0.297 176.340 176.094 -0.085 0.000 1.017 133 V CA -0.710 61.604 62.300 0.024 0.000 0.841 133 V CB 1.543 33.443 31.823 0.127 0.000 1.003 133 V HN 0.836 nan 8.190 nan 0.000 0.426 134 A N 3.651 126.407 122.820 -0.107 0.000 2.249 134 A HA 0.844 5.164 4.320 0.000 0.000 0.314 134 A C 0.024 177.559 177.584 -0.081 0.000 1.290 134 A CA -0.270 51.673 52.037 -0.156 0.000 0.893 134 A CB 1.014 19.880 19.000 -0.225 0.000 1.165 134 A HN 0.881 nan 8.150 nan 0.000 0.530 135 S N 2.025 117.677 115.700 -0.080 0.000 2.543 135 S HA 0.565 5.035 4.470 0.000 0.000 0.273 135 S C -0.032 174.536 174.600 -0.053 0.000 1.152 135 S CA -0.619 57.561 58.200 -0.034 0.000 0.910 135 S CB 0.646 63.818 63.200 -0.046 0.000 1.105 135 S HN 0.885 nan 8.310 nan 0.000 0.465 136 R N 2.371 122.852 120.500 -0.032 0.000 3.525 136 R HA -0.186 4.154 4.340 0.000 0.000 0.276 136 R C 1.004 177.277 176.300 -0.045 0.000 1.116 136 R CA 1.212 57.291 56.100 -0.036 0.000 0.745 136 R CB -1.880 28.395 30.300 -0.042 0.000 1.185 136 R HN 1.779 nan 8.270 nan 0.000 0.454 137 G N -1.931 106.836 108.800 -0.055 0.000 2.159 137 G HA2 -0.263 3.697 3.960 0.000 0.000 0.227 137 G HA3 -0.263 3.697 3.960 0.000 0.000 0.227 137 G C -0.041 174.818 174.900 -0.070 0.000 0.986 137 G CA 0.146 45.213 45.100 -0.055 0.000 0.651 137 G HN 0.729 nan 8.290 nan 0.000 0.523 138 S N -1.681 113.958 115.700 -0.102 0.000 2.643 138 S HA 0.800 5.270 4.470 0.000 0.000 0.270 138 S C -0.711 173.741 174.600 -0.245 0.000 1.166 138 S CA 0.558 58.667 58.200 -0.151 0.000 0.815 138 S CB 1.620 64.741 63.200 -0.133 0.000 1.139 138 S HN 0.785 nan 8.310 nan 0.000 0.472 139 T N 2.039 116.335 114.554 -0.429 0.000 2.841 139 T HA 0.719 5.069 4.350 0.000 0.000 0.283 139 T C -1.060 173.110 174.700 -0.882 0.000 1.000 139 T CA -0.523 61.184 62.100 -0.655 0.000 0.977 139 T CB 1.577 69.958 68.868 -0.813 0.000 0.979 139 T HN 0.400 nan 8.240 nan 0.000 0.446 140 S N 1.318 116.660 115.700 -0.597 0.000 2.526 140 S HA 0.796 5.266 4.470 0.000 0.000 0.293 140 S C -0.649 173.670 174.600 -0.469 0.000 1.092 140 S CA -0.735 57.121 58.200 -0.573 0.000 0.980 140 S CB 1.593 64.489 63.200 -0.508 0.000 1.048 140 S HN 0.962 nan 8.310 nan 0.000 0.483 141 A N 2.501 125.055 122.820 -0.444 0.000 2.330 141 A HA 0.843 5.163 4.320 0.000 0.000 0.327 141 A C -1.701 175.591 177.584 -0.486 0.000 1.155 141 A CA -0.457 51.399 52.037 -0.302 0.000 0.803 141 A CB 0.513 19.440 19.000 -0.122 0.000 1.208 141 A HN 0.762 nan 8.150 nan 0.000 0.477 142 Y N 0.345 120.638 120.300 -0.013 0.000 2.442 142 Y HA 0.477 5.027 4.550 0.000 0.000 0.344 142 Y C 1.133 177.058 175.900 0.042 0.000 0.976 142 Y CA -0.364 57.741 58.100 0.008 0.000 1.040 142 Y CB 2.190 40.653 38.460 0.004 0.000 1.228 142 Y HN 0.843 nan 8.280 nan 0.000 0.451 143 T N -1.674 112.993 114.554 0.189 0.000 2.766 143 T HA 0.157 4.507 4.350 0.000 0.000 0.295 143 T C 1.053 175.803 174.700 0.083 0.000 1.024 143 T CA -0.604 61.570 62.100 0.123 0.000 1.018 143 T CB 0.779 69.715 68.868 0.113 0.000 1.002 143 T HN 0.729 nan 8.240 nan 0.000 0.532 144 K N 0.440 120.868 120.400 0.047 0.000 2.127 144 K HA -0.111 4.209 4.320 0.000 0.000 0.208 144 K C 2.344 178.905 176.600 -0.066 0.000 1.047 144 K CA 1.734 58.028 56.287 0.011 0.000 0.927 144 K CB -0.378 32.119 32.500 -0.004 0.000 0.716 144 K HN 0.506 nan 8.250 nan 0.000 0.450 145 S N -0.323 115.293 115.700 -0.140 0.000 2.660 145 S HA 0.076 4.546 4.470 0.000 0.000 0.223 145 S C 1.000 175.181 174.600 -0.697 0.000 0.963 145 S CA 0.604 58.572 58.200 -0.388 0.000 0.932 145 S CB 0.342 63.307 63.200 -0.392 0.000 0.775 145 S HN 0.612 nan 8.310 nan 0.000 0.531 146 G N 1.033 109.646 108.800 -0.311 0.000 2.160 146 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 146 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 146 G C -0.372 174.525 174.900 -0.005 0.000 1.008 146 G CA -0.163 44.854 45.100 -0.137 0.000 0.724 146 G HN 0.491 nan 8.290 nan 0.000 0.514 147 Y N -0.293 120.130 120.300 0.205 0.000 2.404 147 Y HA 0.516 5.066 4.550 0.000 0.000 0.344 147 Y C 1.280 177.255 175.900 0.125 0.000 0.970 147 Y CA -1.937 56.257 58.100 0.156 0.000 1.180 147 Y CB 0.611 39.117 38.460 0.077 0.000 1.138 147 Y HN 0.269 nan 8.280 nan 0.000 0.510 148 C N 5.479 124.925 119.300 0.243 0.000 2.648 148 C HA 0.146 4.606 4.460 0.000 0.000 0.406 148 C C 1.801 176.749 174.990 -0.070 0.000 1.406 148 C CA 0.085 59.033 59.018 -0.117 0.000 1.610 148 C CB -1.300 26.332 27.740 -0.179 0.000 2.451 148 C HN 0.894 nan 8.230 nan 0.000 0.608 149 V N 5.116 124.960 119.914 -0.117 0.000 3.565 149 V HA 0.355 4.475 4.120 0.000 0.000 0.260 149 V C 0.359 176.387 176.094 -0.111 0.000 1.231 149 V CA 0.986 63.240 62.300 -0.077 0.000 1.100 149 V CB -0.375 31.415 31.823 -0.055 0.000 0.807 149 V HN 0.896 nan 8.190 nan 0.000 0.454 150 N N 0.498 119.125 118.700 -0.122 0.000 2.647 150 N HA 0.396 5.136 4.740 0.000 0.000 0.259 150 N C -1.556 173.982 175.510 0.047 0.000 1.098 150 N CA -0.427 52.615 53.050 -0.015 0.000 0.984 150 N CB 1.954 40.388 38.487 -0.089 0.000 1.683 150 N HN 0.340 nan 8.380 nan 0.000 0.501 151 R N 2.174 122.715 120.500 0.069 0.000 2.445 151 R HA 0.707 5.047 4.340 0.000 0.000 0.308 151 R C -0.741 175.648 176.300 0.149 0.000 0.961 151 R CA -0.578 55.482 56.100 -0.066 0.000 0.862 151 R CB 1.106 31.348 30.300 -0.098 0.000 1.144 151 R HN 0.557 nan 8.270 nan 0.000 0.447 152 F N -1.919 118.029 119.950 -0.005 0.000 2.877 152 F HA 0.449 4.976 4.527 0.000 0.000 0.319 152 F C -0.707 175.143 175.800 0.083 0.000 1.174 152 F CA -1.269 56.786 58.000 0.091 0.000 0.903 152 F CB 1.095 40.242 39.000 0.246 0.000 1.357 152 F HN 0.251 nan 8.300 nan 0.000 0.472 153 S N 0.625 116.526 115.700 0.337 0.000 2.562 153 S HA 0.751 5.221 4.470 0.000 0.000 0.275 153 S C -0.610 174.224 174.600 0.390 0.000 1.281 153 S CA 0.291 58.618 58.200 0.212 0.000 1.045 153 S CB 0.462 63.755 63.200 0.155 0.000 0.962 153 S HN 1.256 nan 8.310 nan 0.000 0.503 154 S N 3.857 119.683 115.700 0.209 0.000 2.607 154 S HA 0.494 4.964 4.470 0.000 0.000 0.273 154 S C -0.167 174.472 174.600 0.065 0.000 1.148 154 S CA -0.896 57.457 58.200 0.255 0.000 0.833 154 S CB 0.853 64.240 63.200 0.311 0.000 1.130 154 S HN 0.586 nan 8.310 nan 0.000 0.470 155 L N 1.053 122.307 121.223 0.051 0.000 2.627 155 L HA 0.352 4.692 4.340 0.000 0.000 0.232 155 L C -0.127 176.673 176.870 -0.118 0.000 1.150 155 L CA -0.082 54.748 54.840 -0.016 0.000 0.917 155 L CB -0.330 41.746 42.059 0.029 0.000 1.104 155 L HN 0.517 nan 8.230 nan 0.000 0.445 156 L N 1.293 122.380 121.223 -0.226 0.000 2.453 156 L HA 0.120 4.460 4.340 0.000 0.000 0.272 156 L C -1.887 174.768 176.870 -0.359 0.000 1.182 156 L CA -1.807 52.807 54.840 -0.376 0.000 0.858 156 L CB 0.076 41.852 42.059 -0.471 0.000 1.120 156 L HN -0.161 nan 8.230 nan 0.000 0.474 157 P HA 0.022 nan 4.420 nan 0.000 0.261 157 P C 0.663 177.762 177.300 -0.334 0.000 1.203 157 P CA 0.779 63.626 63.100 -0.422 0.000 0.767 157 P CB 0.613 31.936 31.700 -0.627 0.000 0.785 158 G N 2.819 111.496 108.800 -0.206 0.000 2.179 158 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 158 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 158 G C 0.741 175.566 174.900 -0.125 0.000 0.990 158 G CA -0.115 44.905 45.100 -0.134 0.000 0.646 158 G HN 0.776 nan 8.290 nan 0.000 0.517 159 G N -0.010 108.702 108.800 -0.147 0.000 3.863 159 G HA2 0.520 4.480 3.960 0.000 0.000 0.290 159 G HA3 0.520 4.480 3.960 0.000 0.000 0.290 159 G C 0.080 174.927 174.900 -0.088 0.000 1.018 159 G CA 0.608 45.624 45.100 -0.139 0.000 0.824 159 G HN 0.993 nan 8.290 nan 0.000 0.507 160 N N -0.344 118.317 118.700 -0.066 0.000 2.629 160 N HA 0.641 5.381 4.740 0.000 0.000 0.279 160 N C 0.198 175.692 175.510 -0.027 0.000 1.344 160 N CA -0.846 52.184 53.050 -0.032 0.000 0.789 160 N CB 1.129 39.608 38.487 -0.014 0.000 1.508 160 N HN 0.336 nan 8.380 nan 0.000 0.516 167 K N 2.270 122.688 120.400 0.031 0.000 2.502 167 K HA 0.189 4.509 4.320 0.000 0.000 0.244 167 K C -0.361 176.227 176.600 -0.020 0.000 1.249 167 K CA -0.092 56.258 56.287 0.105 0.000 1.193 167 K CB 0.100 32.703 32.500 0.172 0.000 1.674 167 K HN 0.652 nan 8.250 nan 0.000 0.302 168 D N 0.170 120.519 120.400 -0.084 0.000 2.587 168 D HA -0.059 4.581 4.640 0.000 0.000 0.233 168 D C 0.082 176.198 176.300 -0.308 0.000 1.213 168 D CA -0.675 53.183 54.000 -0.237 0.000 0.827 168 D CB -0.663 40.028 40.800 -0.183 0.000 1.006 168 D HN 0.302 nan 8.370 nan 0.000 0.490 169 Y N -0.328 119.895 120.300 -0.129 0.000 2.986 169 Y HA 0.291 4.841 4.550 0.000 0.000 0.342 169 Y C 0.026 175.815 175.900 -0.185 0.000 1.275 169 Y CA -0.528 57.483 58.100 -0.148 0.000 1.527 169 Y CB 0.069 38.470 38.460 -0.098 0.000 1.296 169 Y HN -0.191 nan 8.280 nan 0.000 0.628 170 T N 5.116 119.634 114.554 -0.060 0.000 2.861 170 T HA 0.648 4.999 4.350 0.000 0.000 0.287 170 T C -0.687 173.991 174.700 -0.038 0.000 1.003 170 T CA -0.673 61.327 62.100 -0.167 0.000 0.977 170 T CB 1.005 69.610 68.868 -0.439 0.000 0.996 170 T HN 0.608 nan 8.240 nan 0.000 0.448 171 I N 3.603 124.173 120.570 0.000 0.000 2.447 171 I HA 0.505 4.675 4.170 0.000 0.000 0.287 171 I C -0.765 175.337 176.117 -0.025 0.000 1.023 171 I CA -0.728 60.580 61.300 0.013 0.000 1.083 171 I CB 1.533 39.565 38.000 0.053 0.000 1.245 171 I HN 0.312 nan 8.210 nan 0.000 0.434 172 L N 4.254 125.480 121.223 0.004 0.000 2.301 172 L HA 0.622 4.962 4.340 0.000 0.000 0.264 172 L C -0.990 175.912 176.870 0.053 0.000 1.016 172 L CA -0.850 54.000 54.840 0.018 0.000 0.821 172 L CB 2.166 44.270 42.059 0.075 0.000 1.346 172 L HN 0.465 nan 8.230 nan 0.000 0.429 173 D N 0.574 121.019 120.400 0.075 0.000 2.425 173 D HA 0.480 5.120 4.640 0.000 0.000 0.240 173 D C -1.391 175.009 176.300 0.167 0.000 1.080 173 D CA -0.063 54.029 54.000 0.153 0.000 0.836 173 D CB 1.375 42.317 40.800 0.236 0.000 1.125 173 D HN 0.419 nan 8.370 nan 0.000 0.525 174 C N 3.220 122.633 119.300 0.187 0.000 2.971 174 C HA 0.621 5.081 4.460 0.000 0.000 0.310 174 C C -0.029 175.089 174.990 0.214 0.000 1.285 174 C CA -0.822 58.327 59.018 0.219 0.000 1.593 174 C CB 1.335 29.249 27.740 0.290 0.000 2.076 174 C HN 0.545 nan 8.230 nan 0.000 0.472 175 I N 1.666 122.357 120.570 0.202 0.000 2.382 175 I HA 0.201 4.372 4.170 0.000 0.000 0.285 175 I C -0.920 175.302 176.117 0.175 0.000 1.007 175 I CA -0.364 61.029 61.300 0.155 0.000 1.142 175 I CB 0.644 38.666 38.000 0.037 0.000 1.289 175 I HN 0.619 nan 8.210 nan 0.000 0.453 176 Y N 7.695 128.008 120.300 0.022 0.000 2.480 176 Y HA 0.122 4.672 4.550 0.000 0.000 0.341 176 Y C 0.367 176.155 175.900 -0.185 0.000 1.031 176 Y CA -0.007 57.920 58.100 -0.288 0.000 1.295 176 Y CB 0.304 38.428 38.460 -0.561 0.000 1.162 176 Y HN 0.530 nan 8.280 nan 0.000 0.523 177 N N 5.743 124.031 118.700 -0.686 0.000 2.426 177 N HA 0.029 4.769 4.740 0.000 0.000 0.257 177 N C 0.627 175.654 175.510 -0.804 0.000 1.002 177 N CA 0.016 52.769 53.050 -0.495 0.000 0.942 177 N CB 1.036 39.473 38.487 -0.084 0.000 1.112 177 N HN 0.976 nan 8.380 nan 0.000 0.499 178 E N 2.535 122.441 120.200 -0.490 0.000 2.031 178 E HA -0.135 4.215 4.350 0.000 0.000 0.193 178 E C 1.492 177.980 176.600 -0.187 0.000 0.994 178 E CA 1.230 57.453 56.400 -0.297 0.000 0.800 178 E CB 0.268 29.927 29.700 -0.067 0.000 0.752 178 E HN 0.509 nan 8.360 nan 0.000 0.447 179 V N 2.002 121.848 119.914 -0.114 0.000 2.332 179 V HA -0.258 3.862 4.120 0.000 0.000 0.248 179 V C 1.481 177.535 176.094 -0.067 0.000 1.055 179 V CA 1.893 64.159 62.300 -0.056 0.000 1.038 179 V CB -0.473 31.344 31.823 -0.011 0.000 0.651 179 V HN 0.302 nan 8.190 nan 0.000 0.450 180 N N -0.414 118.229 118.700 -0.095 0.000 2.398 180 N HA 0.024 4.764 4.740 0.000 0.000 0.188 180 N C 0.613 176.018 175.510 -0.174 0.000 1.122 180 N CA 0.019 53.017 53.050 -0.087 0.000 0.866 180 N CB -0.149 38.337 38.487 -0.002 0.000 0.970 180 N HN 0.562 nan 8.380 nan 0.000 0.462 181 Q N -0.139 119.517 119.800 -0.240 0.000 2.385 181 Q HA -0.170 4.170 4.340 0.000 0.000 0.311 181 Q C -0.808 175.076 176.000 -0.194 0.000 1.259 181 Q CA 0.705 56.407 55.803 -0.167 0.000 0.921 181 Q CB -1.872 26.855 28.738 -0.019 0.000 1.209 181 Q HN 0.204 nan 8.270 nan 0.000 0.473 182 T N 0.302 114.564 114.554 -0.487 0.000 2.812 182 T HA 0.397 4.747 4.350 0.000 0.000 0.282 182 T C -0.754 173.536 174.700 -0.682 0.000 0.990 182 T CA -0.512 61.268 62.100 -0.533 0.000 0.960 182 T CB 0.485 68.937 68.868 -0.693 0.000 0.948 182 T HN 0.078 nan 8.240 nan 0.000 0.438 183 Y N 2.633 122.652 120.300 -0.469 0.000 2.539 183 Y HA 0.246 4.796 4.550 0.000 0.000 0.352 183 Y C 0.049 175.733 175.900 -0.360 0.000 1.004 183 Y CA -0.652 57.222 58.100 -0.375 0.000 1.278 183 Y CB -0.127 37.933 38.460 -0.668 0.000 1.136 183 Y HN 0.571 nan 8.280 nan 0.000 0.528 184 Y N 2.284 122.582 120.300 -0.003 0.000 2.486 184 Y HA 0.220 4.770 4.550 0.000 0.000 0.348 184 Y C 0.238 176.169 175.900 0.052 0.000 1.000 184 Y CA -0.547 57.547 58.100 -0.009 0.000 1.253 184 Y CB 0.280 38.656 38.460 -0.140 0.000 1.140 184 Y HN 0.229 nan 8.280 nan 0.000 0.526 185 V N 6.357 126.390 119.914 0.198 0.000 2.479 185 V HA -0.089 4.031 4.120 0.000 0.000 0.281 185 V C 0.755 176.866 176.094 0.029 0.000 1.031 185 V CA 0.033 62.415 62.300 0.138 0.000 1.038 185 V CB 0.907 32.789 31.823 0.098 0.000 0.981 185 V HN 0.746 nan 8.190 nan 0.000 0.478 186 L N 3.384 124.634 121.223 0.046 0.000 2.515 186 L HA 0.515 4.855 4.340 0.000 0.000 0.223 186 L C 0.388 177.241 176.870 -0.029 0.000 1.079 186 L CA 1.247 56.086 54.840 -0.003 0.000 0.857 186 L CB 0.194 42.322 42.059 0.114 0.000 1.050 186 L HN 0.761 nan 8.230 nan 0.000 0.476 187 D N -1.368 119.058 120.400 0.044 0.000 2.742 187 D HA 0.382 5.022 4.640 0.000 0.000 0.262 187 D C -1.657 174.635 176.300 -0.014 0.000 1.240 187 D CA 0.139 54.205 54.000 0.111 0.000 0.752 187 D CB 2.186 43.206 40.800 0.367 0.000 1.290 187 D HN -0.134 nan 8.370 nan 0.000 0.420 188 V N -0.196 119.666 119.914 -0.086 0.000 2.588 188 V HA 0.598 4.718 4.120 0.000 0.000 0.304 188 V C 0.212 176.110 176.094 -0.328 0.000 1.042 188 V CA -0.628 61.555 62.300 -0.196 0.000 0.877 188 V CB 1.641 33.315 31.823 -0.247 0.000 0.996 188 V HN 0.547 nan 8.190 nan 0.000 0.425 189 M N 2.966 122.318 119.600 -0.412 0.000 2.449 189 M HA 0.487 4.967 4.480 0.000 0.000 0.262 189 M C 0.443 176.535 176.300 -0.346 0.000 1.152 189 M CA 0.660 55.559 55.300 -0.667 0.000 1.104 189 M CB 0.886 32.850 32.600 -1.059 0.000 1.416 189 M HN 0.718 nan 8.290 nan 0.000 0.519 190 C N 1.320 120.551 119.300 -0.115 0.000 2.716 190 C HA 0.533 4.993 4.460 0.000 0.000 0.366 190 C C -1.951 173.114 174.990 0.125 0.000 1.073 190 C CA -0.831 58.248 59.018 0.101 0.000 1.260 190 C CB 0.384 28.197 27.740 0.121 0.000 1.755 190 C HN 0.660 nan 8.230 nan 0.000 0.475 191 W N 5.557 126.869 121.300 0.020 0.000 2.736 191 W HA 0.478 5.138 4.660 0.000 0.000 0.335 191 W C 0.510 177.080 176.519 0.085 0.000 1.059 191 W CA -0.780 56.564 57.345 -0.002 0.000 1.226 191 W CB 1.081 30.532 29.460 -0.015 0.000 1.416 191 W HN 0.961 nan 8.180 nan 0.000 0.505 192 R N 3.065 123.227 120.500 -0.564 0.000 3.118 192 R HA -0.252 4.088 4.340 0.000 0.000 0.238 192 R C 0.943 177.110 176.300 -0.221 0.000 0.884 192 R CA 1.669 57.546 56.100 -0.370 0.000 0.601 192 R CB -1.322 28.900 30.300 -0.130 0.000 1.009 192 R HN 1.074 nan 8.270 nan 0.000 0.478 193 G N -0.905 107.625 108.800 -0.450 0.000 2.162 193 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 193 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 193 G C -0.205 174.489 174.900 -0.343 0.000 0.976 193 G CA 0.599 45.230 45.100 -0.780 0.000 0.655 193 G HN 0.792 nan 8.290 nan 0.000 0.533 194 H N 0.872 119.874 119.070 -0.114 0.000 2.646 194 H HA 0.575 5.131 4.556 0.000 0.000 0.328 194 H C -2.552 172.869 175.328 0.155 0.000 0.998 194 H CA -1.842 54.216 56.048 0.017 0.000 1.225 194 H CB 2.084 31.858 29.762 0.020 0.000 1.457 194 H HN 0.109 nan 8.280 nan 0.000 0.505 195 P HA 0.014 nan 4.420 nan 0.000 0.269 195 P C -0.462 176.844 177.300 0.010 0.000 1.209 195 P CA 0.349 63.485 63.100 0.059 0.000 0.776 195 P CB 0.604 32.387 31.700 0.139 0.000 0.876 196 F N -0.366 119.468 119.950 -0.194 0.000 2.729 196 F HA 0.211 4.738 4.527 0.000 0.000 0.315 196 F C 1.521 177.194 175.800 -0.212 0.000 1.102 196 F CA -0.000 57.910 58.000 -0.150 0.000 1.204 196 F CB 0.002 38.923 39.000 -0.131 0.000 1.052 196 F HN 0.278 nan 8.300 nan 0.000 0.551 197 Y N 0.428 120.670 120.300 -0.096 0.000 2.151 197 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 197 Y C 1.728 177.401 175.900 -0.378 0.000 1.166 197 Y CA 1.221 59.126 58.100 -0.326 0.000 1.163 197 Y CB -0.416 37.376 38.460 -1.113 0.000 0.974 197 Y HN -0.049 nan 8.280 nan 0.000 0.511 198 D N -0.696 119.563 120.400 -0.235 0.000 2.358 198 D HA 0.018 4.658 4.640 0.000 0.000 0.241 198 D C -0.247 175.656 176.300 -0.662 0.000 1.094 198 D CA 0.426 54.139 54.000 -0.478 0.000 0.907 198 D CB -0.517 40.173 40.800 -0.183 0.000 0.893 198 D HN 0.166 nan 8.370 nan 0.000 0.528 199 C N 1.075 120.164 119.300 -0.352 0.000 2.376 199 C HA 0.319 4.779 4.460 0.000 0.000 0.335 199 C C 0.709 175.719 174.990 0.034 0.000 1.229 199 C CA -1.232 57.698 59.018 -0.146 0.000 1.867 199 C CB 1.449 29.247 27.740 0.097 0.000 2.319 199 C HN 0.209 nan 8.230 nan 0.000 0.515 200 Q N 1.034 120.900 119.800 0.109 0.000 2.386 200 Q HA 0.035 4.375 4.340 0.000 0.000 0.282 200 Q C 1.102 177.186 176.000 0.140 0.000 1.050 200 Q CA 0.390 56.292 55.803 0.165 0.000 0.918 200 Q CB 0.507 29.322 28.738 0.127 0.000 1.266 200 Q HN 0.783 nan 8.270 nan 0.000 0.423 201 T N 1.714 116.277 114.554 0.015 0.000 2.720 201 T HA -0.184 4.166 4.350 0.000 0.000 0.268 201 T C 1.304 175.795 174.700 -0.348 0.000 1.037 201 T CA 1.725 63.672 62.100 -0.254 0.000 1.144 201 T CB -0.281 68.336 68.868 -0.419 0.000 0.864 201 T HN 0.777 nan 8.240 nan 0.000 0.444 202 D N 0.908 121.219 120.400 -0.148 0.000 2.149 202 D HA -0.150 4.490 4.640 0.000 0.000 0.198 202 D C 1.920 178.341 176.300 0.202 0.000 0.990 202 D CA 0.966 54.971 54.000 0.008 0.000 0.839 202 D CB -0.865 39.962 40.800 0.045 0.000 0.948 202 D HN 0.423 nan 8.370 nan 0.000 0.460 203 F N 1.531 121.547 119.950 0.110 0.000 2.084 203 F HA 0.012 4.539 4.527 0.000 0.000 0.296 203 F C 2.596 178.613 175.800 0.362 0.000 1.111 203 F CA 1.268 59.413 58.000 0.241 0.000 1.224 203 F CB -0.160 38.927 39.000 0.146 0.000 0.991 203 F HN -0.235 nan 8.300 nan 0.000 0.471 204 R N -0.355 120.315 120.500 0.284 0.000 2.113 204 R HA -0.232 4.108 4.340 0.000 0.000 0.244 204 R C 2.498 178.934 176.300 0.227 0.000 1.142 204 R CA 2.299 58.531 56.100 0.221 0.000 0.953 204 R CB -1.050 29.385 30.300 0.225 0.000 0.860 204 R HN 0.369 nan 8.270 nan 0.000 0.438 205 F N -0.854 119.104 119.950 0.013 0.000 2.102 205 F HA -0.289 4.238 4.527 0.000 0.000 0.298 205 F C 2.500 178.332 175.800 0.053 0.000 1.105 205 F CA 0.767 58.769 58.000 0.004 0.000 1.239 205 F CB -0.470 38.555 39.000 0.042 0.000 0.991 205 F HN 0.137 nan 8.300 nan 0.000 0.474 206 Y N 0.119 120.512 120.300 0.156 0.000 2.097 206 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 206 Y C 2.501 178.341 175.900 -0.100 0.000 1.152 206 Y CA 1.787 59.903 58.100 0.026 0.000 1.136 206 Y CB -1.005 37.447 38.460 -0.012 0.000 0.975 206 Y HN 0.210 nan 8.280 nan 0.000 0.498 207 W N 1.070 121.905 121.300 -0.775 0.000 2.342 207 W HA -0.317 4.343 4.660 0.000 0.000 0.297 207 W C 2.317 178.355 176.519 -0.803 0.000 1.213 207 W CA 2.078 58.877 57.345 -0.911 0.000 1.251 207 W CB -0.365 28.690 29.460 -0.675 0.000 1.136 207 W HN 0.328 nan 8.180 nan 0.000 0.526 208 M N -0.321 118.959 119.600 -0.534 0.000 2.117 208 M HA -0.247 4.233 4.480 0.000 0.000 0.262 208 M C 1.828 177.698 176.300 -0.717 0.000 1.065 208 M CA 1.745 56.646 55.300 -0.665 0.000 1.114 208 M CB -0.699 31.556 32.600 -0.575 0.000 1.361 208 M HN -0.104 nan 8.290 nan 0.000 0.408 209 H N -0.986 117.805 119.070 -0.466 0.000 2.547 209 H HA 0.107 4.663 4.556 0.000 0.000 0.266 209 H C 2.106 177.172 175.328 -0.435 0.000 0.988 209 H CA 1.303 57.128 56.048 -0.372 0.000 1.147 209 H CB 0.136 29.742 29.762 -0.260 0.000 1.365 209 H HN 0.531 nan 8.280 nan 0.000 0.589 210 S N -0.493 114.862 115.700 -0.574 0.000 2.514 210 S HA 0.051 4.521 4.470 0.000 0.000 0.223 210 S C 1.747 175.955 174.600 -0.652 0.000 1.046 210 S CA -0.165 57.683 58.200 -0.587 0.000 0.914 210 S CB 0.484 63.232 63.200 -0.753 0.000 0.807 210 S HN -0.009 nan 8.310 nan 0.000 0.497 211 K N 1.855 121.706 120.400 -0.916 0.000 2.128 211 K HA 0.441 4.761 4.320 0.000 0.000 0.202 211 K C 1.871 178.097 176.600 -0.623 0.000 1.050 211 K CA 0.661 56.382 56.287 -0.943 0.000 0.966 211 K CB -0.866 30.646 32.500 -1.647 0.000 0.759 211 K HN 0.307 nan 8.250 nan 0.000 0.454 212 L N 0.856 121.726 121.223 -0.590 0.000 1.994 212 L HA -0.124 4.216 4.340 0.000 0.000 0.208 212 L C -0.807 175.965 176.870 -0.163 0.000 1.071 212 L CA 1.325 55.981 54.840 -0.305 0.000 0.745 212 L CB -1.259 40.646 42.059 -0.257 0.000 0.892 212 L HN 0.078 nan 8.230 nan 0.000 0.431 213 P HA -0.143 nan 4.420 nan 0.000 0.229 213 P C 0.962 178.210 177.300 -0.088 0.000 1.150 213 P CA 1.215 64.255 63.100 -0.101 0.000 0.765 213 P CB 0.055 31.691 31.700 -0.107 0.000 0.783 214 E N -0.982 119.148 120.200 -0.116 0.000 2.251 214 E HA 0.006 4.356 4.350 0.000 0.000 0.194 214 E C 0.219 176.801 176.600 -0.030 0.000 0.964 214 E CA 0.083 56.431 56.400 -0.086 0.000 0.868 214 E CB 0.100 29.720 29.700 -0.134 0.000 0.828 214 E HN 0.230 nan 8.360 nan 0.000 0.481 215 E N 1.752 121.954 120.200 0.003 0.000 2.265 215 E HA -0.048 4.302 4.350 0.000 0.000 0.272 215 E C 0.472 177.087 176.600 0.025 0.000 1.067 215 E CA 0.190 56.616 56.400 0.043 0.000 0.900 215 E CB 1.205 30.965 29.700 0.100 0.000 1.017 215 E HN 0.188 nan 8.360 nan 0.000 0.431 216 E N 3.386 123.596 120.200 0.016 0.000 2.164 216 E HA -0.240 4.110 4.350 0.000 0.000 0.233 216 E C 1.020 177.632 176.600 0.019 0.000 1.073 216 E CA 2.380 58.787 56.400 0.012 0.000 0.941 216 E CB -0.142 29.564 29.700 0.009 0.000 0.820 216 E HN 0.624 nan 8.360 nan 0.000 0.486 217 G N -1.335 107.483 108.800 0.030 0.000 4.250 217 G HA2 0.189 4.149 3.960 0.000 0.000 0.295 217 G HA3 0.189 4.149 3.960 0.000 0.000 0.295 217 G C 0.543 175.485 174.900 0.069 0.000 1.081 217 G CA -0.043 45.081 45.100 0.040 0.000 0.854 217 G HN 0.230 nan 8.290 nan 0.000 0.524 218 L N 1.046 122.318 121.223 0.082 0.000 2.079 218 L HA 0.102 4.442 4.340 0.000 0.000 0.210 218 L C 2.315 179.296 176.870 0.185 0.000 1.081 218 L CA 2.259 57.183 54.840 0.140 0.000 0.752 218 L CB -0.199 41.928 42.059 0.114 0.000 0.896 218 L HN 0.207 nan 8.230 nan 0.000 0.433 219 G N -1.567 107.301 108.800 0.114 0.000 3.262 219 G HA2 0.081 4.042 3.960 0.000 0.000 0.228 219 G HA3 0.081 4.042 3.960 0.000 0.000 0.228 219 G C 0.029 174.963 174.900 0.057 0.000 1.197 219 G CA -0.078 45.075 45.100 0.089 0.000 0.819 219 G HN 0.329 nan 8.290 nan 0.000 0.531 220 E N -0.239 120.000 120.200 0.065 0.000 2.293 220 E HA 0.427 4.777 4.350 0.000 0.000 0.270 220 E C -0.638 175.979 176.600 0.029 0.000 0.879 220 E CA -0.782 55.639 56.400 0.034 0.000 0.756 220 E CB 1.626 31.342 29.700 0.027 0.000 1.208 220 E HN 0.008 nan 8.360 nan 0.000 0.428 221 K N 2.654 123.051 120.400 -0.004 0.000 2.262 221 K HA 0.414 4.734 4.320 0.000 0.000 0.282 221 K C -0.935 175.647 176.600 -0.030 0.000 1.066 221 K CA -0.017 56.250 56.287 -0.034 0.000 0.901 221 K CB 0.351 32.806 32.500 -0.075 0.000 1.089 221 K HN 0.714 nan 8.250 nan 0.000 0.476 222 T N -0.264 114.277 114.554 -0.022 0.000 2.778 222 T HA 0.216 4.566 4.350 0.000 0.000 0.293 222 T C 0.837 175.527 174.700 -0.017 0.000 1.144 222 T CA -0.910 61.182 62.100 -0.014 0.000 1.010 222 T CB 1.231 70.102 68.868 0.005 0.000 1.325 222 T HN 0.534 nan 8.240 nan 0.000 0.515 223 K N -0.654 119.742 120.400 -0.007 0.000 2.097 223 K HA 0.069 4.389 4.320 0.000 0.000 0.205 223 K C 1.883 178.498 176.600 0.025 0.000 1.050 223 K CA 0.963 57.249 56.287 -0.002 0.000 0.938 223 K CB -0.341 32.159 32.500 -0.000 0.000 0.718 223 K HN 0.427 nan 8.250 nan 0.000 0.442 224 L N 0.884 122.128 121.223 0.034 0.000 2.395 224 L HA 0.039 4.379 4.340 0.000 0.000 0.218 224 L C -0.095 176.833 176.870 0.098 0.000 1.130 224 L CA 1.125 55.998 54.840 0.056 0.000 0.826 224 L CB -0.042 42.040 42.059 0.038 0.000 0.941 224 L HN 0.184 nan 8.230 nan 0.000 0.451 225 N N -1.466 117.290 118.700 0.094 0.000 2.711 225 N HA 0.253 4.993 4.740 0.000 0.000 0.263 225 N C -2.225 173.336 175.510 0.084 0.000 1.667 225 N CA -1.176 51.966 53.050 0.153 0.000 0.785 225 N CB 0.835 39.409 38.487 0.145 0.000 1.231 225 N HN -0.163 nan 8.380 nan 0.000 0.503 226 P HA -0.032 nan 4.420 nan 0.000 0.218 226 P C -0.636 176.343 177.300 -0.534 0.000 1.148 226 P CA 1.236 64.157 63.100 -0.297 0.000 0.822 226 P CB 0.079 31.530 31.700 -0.416 0.000 0.784 227 F N -0.277 119.680 119.950 0.011 0.000 2.444 227 F HA 0.313 4.840 4.527 0.000 0.000 0.342 227 F C 0.929 176.747 175.800 0.030 0.000 1.121 227 F CA -1.069 56.897 58.000 -0.056 0.000 0.997 227 F CB 1.190 40.070 39.000 -0.201 0.000 1.130 227 F HN -0.477 nan 8.300 nan 0.000 0.454 228 K N 3.556 124.004 120.400 0.080 0.000 2.249 228 K HA 0.413 4.733 4.320 0.000 0.000 0.280 228 K C -1.251 175.322 176.600 -0.045 0.000 1.033 228 K CA -0.287 56.042 56.287 0.070 0.000 0.946 228 K CB 0.944 33.431 32.500 -0.021 0.000 1.005 228 K HN 0.434 nan 8.250 nan 0.000 0.469 229 F N 1.620 121.618 119.950 0.079 0.000 2.444 229 F HA 0.336 4.863 4.527 0.000 0.000 0.342 229 F C -0.121 175.671 175.800 -0.013 0.000 1.121 229 F CA -0.955 57.080 58.000 0.058 0.000 0.997 229 F CB 1.620 40.682 39.000 0.103 0.000 1.130 229 F HN 0.045 nan 8.300 nan 0.000 0.454 230 V N 2.503 122.457 119.914 0.066 0.000 2.623 230 V HA 0.584 4.704 4.120 0.000 0.000 0.304 230 V C 0.126 176.298 176.094 0.129 0.000 1.054 230 V CA -1.013 61.326 62.300 0.065 0.000 0.882 230 V CB 1.880 33.715 31.823 0.018 0.000 1.002 230 V HN 0.876 nan 8.190 nan 0.000 0.424 231 G N 4.036 112.880 108.800 0.072 0.000 2.403 231 G HA2 0.540 4.500 3.960 0.000 0.000 0.259 231 G HA3 0.540 4.500 3.960 0.000 0.000 0.259 231 G C -0.482 174.502 174.900 0.141 0.000 1.244 231 G CA -0.407 44.676 45.100 -0.027 0.000 0.849 231 G HN 0.614 nan 8.290 nan 0.000 0.532 232 L N 1.578 122.855 121.223 0.090 0.000 2.417 232 L HA 0.259 4.599 4.340 0.000 0.000 0.268 232 L C 0.924 177.866 176.870 0.119 0.000 1.158 232 L CA -0.372 54.542 54.840 0.123 0.000 0.819 232 L CB 0.787 42.851 42.059 0.009 0.000 1.112 232 L HN 0.398 nan 8.230 nan 0.000 0.458 233 K N 1.970 122.388 120.400 0.029 0.000 2.237 233 K HA 0.206 4.526 4.320 0.000 0.000 0.270 233 K C -0.505 175.795 176.600 -0.500 0.000 1.015 233 K CA -0.462 55.632 56.287 -0.321 0.000 0.949 233 K CB 0.646 32.915 32.500 -0.384 0.000 0.976 233 K HN 0.646 nan 8.250 nan 0.000 0.472 234 N N 0.579 118.895 118.700 -0.640 0.000 2.404 234 N HA 0.557 5.297 4.740 0.000 0.000 0.297 234 N C -1.203 173.905 175.510 -0.671 0.000 1.163 234 N CA -0.658 52.130 53.050 -0.437 0.000 0.864 234 N CB 0.868 39.325 38.487 -0.050 0.000 1.247 234 N HN 0.259 nan 8.380 nan 0.000 0.510 235 F N -1.689 118.327 119.950 0.110 0.000 2.613 235 F HA 0.616 5.143 4.527 0.000 0.000 0.314 235 F C -2.246 173.637 175.800 0.138 0.000 1.075 235 F CA -2.123 55.940 58.000 0.105 0.000 0.945 235 F CB 1.847 40.905 39.000 0.097 0.000 1.310 235 F HN 0.321 nan 8.300 nan 0.000 0.467 236 P HA 0.018 nan 4.420 nan 0.000 0.271 236 P C -0.165 177.290 177.300 0.258 0.000 1.233 236 P CA -0.082 63.164 63.100 0.244 0.000 0.789 236 P CB 0.917 32.728 31.700 0.185 0.000 0.951 237 C N -0.376 119.073 119.300 0.248 0.000 2.884 237 C HA 0.106 4.566 4.460 0.000 0.000 0.287 237 C C 1.185 176.271 174.990 0.161 0.000 1.310 237 C CA 0.194 59.364 59.018 0.254 0.000 1.725 237 C CB -1.607 26.326 27.740 0.322 0.000 2.060 237 C HN 0.629 nan 8.230 nan 0.000 0.618 238 T N -0.197 114.438 114.554 0.134 0.000 2.937 238 T HA 0.063 4.413 4.350 0.000 0.000 0.316 238 T C -1.419 173.325 174.700 0.074 0.000 1.079 238 T CA -0.347 61.807 62.100 0.091 0.000 1.131 238 T CB 0.492 69.409 68.868 0.082 0.000 1.000 238 T HN 0.079 nan 8.240 nan 0.000 0.549 239 P HA -0.106 nan 4.420 nan 0.000 0.216 239 P C 1.281 178.601 177.300 0.032 0.000 1.153 239 P CA 1.164 64.285 63.100 0.035 0.000 0.858 239 P CB 0.067 31.780 31.700 0.023 0.000 0.789 240 E N -0.604 119.615 120.200 0.031 0.000 2.047 240 E HA -0.144 4.206 4.350 0.000 0.000 0.191 240 E C 2.214 178.827 176.600 0.021 0.000 0.987 240 E CA 1.478 57.891 56.400 0.022 0.000 0.799 240 E CB -1.330 28.383 29.700 0.022 0.000 0.752 240 E HN 0.121 nan 8.360 nan 0.000 0.449 241 S N 0.367 116.090 115.700 0.039 0.000 2.359 241 S HA -0.196 4.274 4.470 0.000 0.000 0.223 241 S C 1.927 176.536 174.600 0.016 0.000 1.039 241 S CA 1.229 59.452 58.200 0.038 0.000 1.042 241 S CB -0.408 62.847 63.200 0.092 0.000 0.915 241 S HN 0.232 nan 8.310 nan 0.000 0.439 242 L N 0.949 122.202 121.223 0.050 0.000 2.081 242 L HA -0.166 4.174 4.340 0.000 0.000 0.212 242 L C 3.003 179.881 176.870 0.013 0.000 1.080 242 L CA 1.553 56.425 54.840 0.053 0.000 0.754 242 L CB -0.969 41.145 42.059 0.092 0.000 0.893 242 L HN 0.648 nan 8.230 nan 0.000 0.433 243 C N 0.151 119.454 119.300 0.006 0.000 2.425 243 C HA -0.162 4.298 4.460 0.000 0.000 0.277 243 C C 2.398 177.369 174.990 -0.032 0.000 1.280 243 C CA 1.123 60.136 59.018 -0.007 0.000 1.744 243 C CB -0.664 27.074 27.740 -0.004 0.000 1.989 243 C HN 0.520 nan 8.230 nan 0.000 0.491 244 D N 0.618 120.987 120.400 -0.052 0.000 2.103 244 D HA -0.111 4.529 4.640 0.000 0.000 0.199 244 D C 2.427 178.636 176.300 -0.150 0.000 0.978 244 D CA 2.029 55.975 54.000 -0.090 0.000 0.829 244 D CB -0.738 40.009 40.800 -0.088 0.000 0.981 244 D HN 0.554 nan 8.370 nan 0.000 0.464 245 V N 0.095 119.882 119.914 -0.212 0.000 2.594 245 V HA -0.126 3.994 4.120 0.000 0.000 0.253 245 V C 1.938 178.004 176.094 -0.047 0.000 1.069 245 V CA 1.137 63.262 62.300 -0.291 0.000 1.082 245 V CB -0.512 31.009 31.823 -0.503 0.000 0.680 245 V HN 0.040 nan 8.190 nan 0.000 0.469 246 L N 0.917 122.119 121.223 -0.035 0.000 2.552 246 L HA 0.209 4.549 4.340 0.000 0.000 0.227 246 L C 1.968 178.842 176.870 0.006 0.000 1.146 246 L CA 1.732 56.579 54.840 0.011 0.000 0.858 246 L CB -0.384 41.678 42.059 0.006 0.000 0.969 246 L HN 0.500 nan 8.230 nan 0.000 0.451 247 S N -1.651 114.028 115.700 -0.036 0.000 2.629 247 S HA 0.314 4.784 4.470 0.000 0.000 0.236 247 S C 0.674 175.209 174.600 -0.108 0.000 1.010 247 S CA -0.361 57.807 58.200 -0.053 0.000 0.981 247 S CB 0.124 63.291 63.200 -0.055 0.000 0.919 247 S HN 0.191 nan 8.310 nan 0.000 0.514 248 M N 1.924 121.423 119.600 -0.168 0.000 2.202 248 M HA 0.216 4.696 4.480 0.000 0.000 0.316 248 M C -0.577 175.475 176.300 -0.413 0.000 1.138 248 M CA 0.173 55.244 55.300 -0.382 0.000 1.151 248 M CB 0.346 32.515 32.600 -0.719 0.000 1.422 248 M HN -0.033 nan 8.290 nan 0.000 0.471 249 D N 1.095 121.186 120.400 -0.516 0.000 2.217 249 D HA 0.441 5.081 4.640 0.000 0.000 0.243 249 D C -1.304 174.601 176.300 -0.659 0.000 1.054 249 D CA 0.070 53.826 54.000 -0.407 0.000 0.838 249 D CB 0.985 41.643 40.800 -0.237 0.000 1.162 249 D HN 0.215 nan 8.370 nan 0.000 0.472 250 F N 1.812 121.572 119.950 -0.317 0.000 2.480 250 F HA 0.289 4.816 4.527 0.000 0.000 0.329 250 F C -1.058 174.380 175.800 -0.602 0.000 1.091 250 F CA -1.840 55.801 58.000 -0.600 0.000 0.972 250 F CB 1.720 40.116 39.000 -1.006 0.000 1.150 250 F HN 0.152 nan 8.300 nan 0.000 0.467 251 P HA -0.080 nan 4.420 nan 0.000 0.236 251 P C -0.679 176.631 177.300 0.017 0.000 1.172 251 P CA 1.097 64.141 63.100 -0.092 0.000 0.759 251 P CB -0.425 31.338 31.700 0.105 0.000 0.843 252 F N -2.413 117.573 119.950 0.061 0.000 2.675 252 F HA 0.620 5.147 4.527 0.000 0.000 0.324 252 F C -0.163 175.643 175.800 0.011 0.000 1.106 252 F CA -1.847 56.153 58.000 -0.001 0.000 0.970 252 F CB 0.594 39.509 39.000 -0.142 0.000 1.385 252 F HN -0.443 nan 8.300 nan 0.000 0.489 253 E N 1.591 121.963 120.200 0.287 0.000 2.344 253 E HA 0.249 4.599 4.350 0.000 0.000 0.270 253 E C -0.526 176.250 176.600 0.293 0.000 1.021 253 E CA -0.303 56.218 56.400 0.202 0.000 0.887 253 E CB 1.780 31.557 29.700 0.129 0.000 0.997 253 E HN 0.457 nan 8.360 nan 0.000 0.429 254 V N 3.527 123.559 119.914 0.197 0.000 2.530 254 V HA -0.042 4.078 4.120 0.000 0.000 0.282 254 V C 1.233 177.383 176.094 0.094 0.000 1.048 254 V CA 0.042 62.432 62.300 0.149 0.000 0.997 254 V CB 1.227 33.067 31.823 0.027 0.000 0.987 254 V HN 0.638 nan 8.190 nan 0.000 0.477 255 D N 2.769 123.218 120.400 0.082 0.000 2.290 255 D HA 0.257 4.897 4.640 0.000 0.000 0.224 255 D C 0.679 177.010 176.300 0.051 0.000 0.967 255 D CA 1.551 55.634 54.000 0.137 0.000 0.893 255 D CB 0.865 41.799 40.800 0.225 0.000 1.037 255 D HN 0.721 nan 8.370 nan 0.000 0.477 256 G N -0.817 107.935 108.800 -0.080 0.000 2.489 256 G HA2 0.497 4.457 3.960 0.000 0.000 0.305 256 G HA3 0.497 4.457 3.960 0.000 0.000 0.305 256 G C -1.861 172.771 174.900 -0.447 0.000 1.311 256 G CA -0.698 44.059 45.100 -0.572 0.000 0.813 256 G HN 0.095 nan 8.290 nan 0.000 0.480 257 L N 0.370 121.231 121.223 -0.603 0.000 2.362 257 L HA 0.589 4.929 4.340 0.000 0.000 0.275 257 L C -0.564 176.129 176.870 -0.295 0.000 0.998 257 L CA -0.696 53.911 54.840 -0.388 0.000 0.820 257 L CB 2.058 43.860 42.059 -0.429 0.000 1.270 257 L HN 0.263 nan 8.230 nan 0.000 0.415 258 L N 2.841 124.021 121.223 -0.072 0.000 2.309 258 L HA 0.501 4.841 4.340 0.000 0.000 0.282 258 L C -1.045 175.807 176.870 -0.029 0.000 1.036 258 L CA -0.337 54.590 54.840 0.145 0.000 0.806 258 L CB 1.439 43.715 42.059 0.361 0.000 1.220 258 L HN 0.378 nan 8.230 nan 0.000 0.429 259 F N 2.045 122.175 119.950 0.301 0.000 2.402 259 F HA 0.405 4.932 4.527 0.000 0.000 0.355 259 F C -0.348 175.793 175.800 0.568 0.000 1.123 259 F CA -0.480 57.791 58.000 0.452 0.000 1.021 259 F CB 0.824 40.004 39.000 0.300 0.000 1.160 259 F HN 0.219 nan 8.300 nan 0.000 0.451 260 Y N 1.196 121.856 120.300 0.600 0.000 2.342 260 Y HA 0.263 4.813 4.550 0.000 0.000 0.334 260 Y C 0.245 176.093 175.900 -0.087 0.000 1.067 260 Y CA -0.802 57.455 58.100 0.262 0.000 1.128 260 Y CB 0.950 39.463 38.460 0.089 0.000 1.200 260 Y HN 0.524 nan 8.280 nan 0.000 0.464 261 H N 2.932 121.538 119.070 -0.773 0.000 2.848 261 H HA 0.106 4.662 4.556 0.000 0.000 0.317 261 H C 0.783 175.832 175.328 -0.465 0.000 1.046 261 H CA 0.141 55.445 56.048 -1.241 0.000 1.470 261 H CB 0.954 29.939 29.762 -1.294 0.000 1.483 261 H HN 0.688 nan 8.280 nan 0.000 0.548 262 K N 2.645 122.698 120.400 -0.577 0.000 2.211 262 K HA -0.183 4.137 4.320 0.000 0.000 0.204 262 K C 1.221 177.780 176.600 -0.069 0.000 1.047 262 K CA 1.610 57.750 56.287 -0.246 0.000 0.935 262 K CB 0.186 32.562 32.500 -0.207 0.000 0.728 262 K HN 0.751 nan 8.250 nan 0.000 0.452 263 Q N -0.141 119.731 119.800 0.120 0.000 2.319 263 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 263 Q C 0.266 176.338 176.000 0.120 0.000 0.896 263 Q CA 0.077 55.976 55.803 0.160 0.000 0.942 263 Q CB 0.853 29.703 28.738 0.188 0.000 1.083 263 Q HN 0.048 nan 8.270 nan 0.000 0.510 264 T N 0.848 115.455 114.554 0.088 0.000 2.851 264 T HA 0.062 4.412 4.350 0.000 0.000 0.298 264 T C -0.092 174.725 174.700 0.196 0.000 0.977 264 T CA -0.544 61.581 62.100 0.042 0.000 1.126 264 T CB 0.382 69.232 68.868 -0.031 0.000 0.916 264 T HN 0.137 nan 8.240 nan 0.000 0.529 265 H N 2.602 121.694 119.070 0.037 0.000 2.703 265 H HA 0.169 4.725 4.556 0.000 0.000 0.377 265 H C -0.583 174.815 175.328 0.116 0.000 1.392 265 H CA -0.347 55.751 56.048 0.083 0.000 1.458 265 H CB 0.050 29.855 29.762 0.073 0.000 1.529 265 H HN 0.645 nan 8.280 nan 0.000 0.619 266 Y N 1.085 121.505 120.300 0.200 0.000 2.425 266 Y HA 0.243 4.793 4.550 0.000 0.000 0.347 266 Y C -0.295 175.751 175.900 0.244 0.000 0.976 266 Y CA -0.525 57.703 58.100 0.214 0.000 1.190 266 Y CB 0.269 38.835 38.460 0.176 0.000 1.136 266 Y HN 0.494 nan 8.280 nan 0.000 0.517 267 S N 7.437 123.136 115.700 -0.001 0.000 2.659 267 S HA 0.605 5.075 4.470 0.000 0.000 0.312 267 S C -3.112 171.493 174.600 0.009 0.000 1.114 267 S CA -1.884 56.377 58.200 0.102 0.000 1.063 267 S CB 1.825 65.068 63.200 0.072 0.000 0.996 267 S HN 0.376 nan 8.310 nan 0.000 0.478 268 P HA 0.508 nan 4.420 nan 0.000 0.269 268 P C 0.776 178.094 177.300 0.030 0.000 1.215 268 P CA 0.975 64.154 63.100 0.132 0.000 0.780 268 P CB 0.160 31.971 31.700 0.185 0.000 0.898 269 G N 0.583 109.388 108.800 0.009 0.000 2.663 269 G HA2 0.072 4.032 3.960 0.000 0.000 0.686 269 G HA3 0.072 4.032 3.960 0.000 0.000 0.686 269 G C -0.384 174.488 174.900 -0.047 0.000 1.288 269 G CA -0.302 44.785 45.100 -0.021 0.000 0.836 269 G HN 0.738 nan 8.290 nan 0.000 0.584 270 S N -1.137 114.533 115.700 -0.051 0.000 2.592 270 S HA 0.795 5.265 4.470 0.000 0.000 0.271 270 S C 0.317 174.885 174.600 -0.052 0.000 1.326 270 S CA 0.830 58.994 58.200 -0.061 0.000 1.024 270 S CB 1.999 65.164 63.200 -0.058 0.000 0.921 270 S HN 2.306 nan 8.310 nan 0.000 0.527 271 T N 0.607 115.129 114.554 -0.052 0.000 2.885 271 T HA 0.551 4.901 4.350 0.000 0.000 0.322 271 T C -2.728 171.968 174.700 -0.008 0.000 1.387 271 T CA -1.429 60.649 62.100 -0.037 0.000 1.041 271 T CB 1.623 70.456 68.868 -0.057 0.000 1.287 271 T HN 0.370 nan 8.240 nan 0.000 0.491 272 P HA 0.249 nan 4.420 nan 0.000 0.236 272 P C 1.537 178.933 177.300 0.160 0.000 1.177 272 P CA 0.286 63.436 63.100 0.083 0.000 0.773 272 P CB 0.039 31.784 31.700 0.074 0.000 0.878 273 L N -1.005 120.256 121.223 0.063 0.000 2.549 273 L HA 0.026 4.366 4.340 0.000 0.000 0.229 273 L C 0.941 177.825 176.870 0.024 0.000 1.158 273 L CA 0.477 55.322 54.840 0.009 0.000 0.842 273 L CB 0.005 41.992 42.059 -0.119 0.000 0.952 273 L HN -0.095 nan 8.230 nan 0.000 0.452 274 V N -0.538 119.415 119.914 0.064 0.000 2.638 274 V HA 0.796 4.916 4.120 0.000 0.000 0.306 274 V C -0.235 175.959 176.094 0.167 0.000 1.052 274 V CA -0.430 61.889 62.300 0.033 0.000 0.885 274 V CB 1.835 33.361 31.823 -0.496 0.000 0.999 274 V HN 0.013 nan 8.190 nan 0.000 0.424 275 G N 5.133 114.127 108.800 0.323 0.000 2.453 275 G HA2 0.567 4.527 3.960 0.000 0.000 0.323 275 G HA3 0.567 4.527 3.960 0.000 0.000 0.323 275 G C -1.595 173.545 174.900 0.400 0.000 1.198 275 G CA -0.656 44.622 45.100 0.297 0.000 0.959 275 G HN 0.878 nan 8.290 nan 0.000 0.482 276 W N 3.501 124.838 121.300 0.061 0.000 2.532 276 W HA 0.694 5.354 4.660 0.000 0.000 0.321 276 W C -1.954 174.645 176.519 0.133 0.000 1.037 276 W CA -0.765 56.552 57.345 -0.046 0.000 1.220 276 W CB 1.346 30.545 29.460 -0.435 0.000 1.361 276 W HN 0.256 nan 8.180 nan 0.000 0.468 277 L N 6.181 127.196 121.223 -0.346 0.000 2.370 277 L HA 0.505 4.845 4.340 0.000 0.000 0.266 277 L C 0.317 176.756 176.870 -0.719 0.000 1.002 277 L CA -1.209 53.485 54.840 -0.244 0.000 0.818 277 L CB 2.072 44.177 42.059 0.078 0.000 1.325 277 L HN 0.378 nan 8.230 nan 0.000 0.418 278 R N 2.041 122.269 120.500 -0.453 0.000 2.560 278 R HA 0.249 4.589 4.340 0.000 0.000 0.270 278 R C -1.729 174.256 176.300 -0.526 0.000 1.074 278 R CA -2.314 53.439 56.100 -0.578 0.000 1.140 278 R CB 0.218 30.076 30.300 -0.736 0.000 1.073 278 R HN 0.277 nan 8.270 nan 0.000 0.527 279 P HA -0.138 nan 4.420 nan 0.000 0.215 279 P C 0.878 178.092 177.300 -0.144 0.000 1.153 279 P CA 1.478 64.462 63.100 -0.194 0.000 0.853 279 P CB -0.190 31.468 31.700 -0.070 0.000 0.788 280 Y N -2.142 118.159 120.300 0.001 0.000 2.569 280 Y HA 0.001 4.551 4.550 0.000 0.000 0.293 280 Y C 1.893 177.789 175.900 -0.007 0.000 1.144 280 Y CA 0.543 58.643 58.100 0.000 0.000 1.321 280 Y CB -1.790 36.672 38.460 0.003 0.000 0.982 280 Y HN -0.072 nan 8.280 nan 0.000 0.558 281 M N 0.208 119.686 119.600 -0.203 0.000 2.388 281 M HA -0.030 4.450 4.480 0.000 0.000 0.265 281 M C 2.290 178.570 176.300 -0.034 0.000 1.088 281 M CA 1.104 56.351 55.300 -0.087 0.000 1.134 281 M CB -0.239 32.274 32.600 -0.145 0.000 1.384 281 M HN 0.373 nan 8.290 nan 0.000 0.447 282 V N 0.245 120.142 119.914 -0.028 0.000 2.358 282 V HA -0.210 3.910 4.120 0.000 0.000 0.246 282 V C 2.235 178.333 176.094 0.007 0.000 1.047 282 V CA 2.553 64.858 62.300 0.008 0.000 1.035 282 V CB -0.805 31.051 31.823 0.054 0.000 0.658 282 V HN 0.560 nan 8.190 nan 0.000 0.452 283 S N -0.373 115.336 115.700 0.015 0.000 2.440 283 S HA -0.207 4.263 4.470 0.000 0.000 0.238 283 S C 1.566 176.169 174.600 0.005 0.000 1.010 283 S CA 1.575 59.784 58.200 0.015 0.000 0.972 283 S CB -0.624 62.591 63.200 0.026 0.000 0.774 283 S HN 0.757 nan 8.310 nan 0.000 0.501 284 D N 1.396 121.797 120.400 0.001 0.000 2.232 284 D HA 0.100 4.740 4.640 0.000 0.000 0.220 284 D C 2.263 178.547 176.300 -0.027 0.000 0.982 284 D CA 0.799 54.791 54.000 -0.013 0.000 0.892 284 D CB -0.612 40.177 40.800 -0.018 0.000 1.040 284 D HN 0.257 nan 8.370 nan 0.000 0.463 285 V N 1.702 121.595 119.914 -0.036 0.000 2.216 285 V HA -0.195 3.925 4.120 0.000 0.000 0.242 285 V C 2.210 178.269 176.094 -0.057 0.000 1.042 285 V CA 1.458 63.728 62.300 -0.050 0.000 0.991 285 V CB -0.711 31.077 31.823 -0.058 0.000 0.633 285 V HN 0.042 nan 8.190 nan 0.000 0.449 286 L N -0.303 120.878 121.223 -0.070 0.000 2.504 286 L HA 0.368 4.708 4.340 0.000 0.000 0.170 286 L C 1.387 178.233 176.870 -0.041 0.000 1.382 286 L CA 0.810 55.606 54.840 -0.074 0.000 3.039 286 L CB -1.264 40.735 42.059 -0.100 0.000 2.961 286 L HN 0.373 nan 8.230 nan 0.000 1.046 287 G N -0.689 108.095 108.800 -0.026 0.000 2.606 287 G HA2 0.463 4.423 3.960 0.000 0.000 0.252 287 G HA3 0.463 4.423 3.960 0.000 0.000 0.252 287 G C -1.046 173.851 174.900 -0.006 0.000 1.206 287 G CA -0.296 44.797 45.100 -0.011 0.000 0.861 287 G HN 0.157 nan 8.290 nan 0.000 0.561 288 V N 0.252 120.164 119.914 -0.003 0.000 2.531 288 V HA 0.813 4.933 4.120 0.000 0.000 0.301 288 V C 0.312 176.407 176.094 0.002 0.000 1.034 288 V CA -0.056 62.244 62.300 -0.000 0.000 0.865 288 V CB 0.639 32.460 31.823 -0.003 0.000 0.995 288 V HN 1.365 nan 8.190 nan 0.000 0.424 289 A N 3.698 126.521 122.820 0.005 0.000 2.564 289 A HA 0.999 5.319 4.320 0.000 0.000 0.291 289 A C -1.140 176.448 177.584 0.006 0.000 1.102 289 A CA -0.251 51.788 52.037 0.004 0.000 0.660 289 A CB 1.962 20.964 19.000 0.003 0.000 1.283 289 A HN 1.745 nan 8.150 nan 0.000 0.430 350 S N 0.110 115.953 115.700 0.238 0.000 2.607 350 S HA 0.552 5.022 4.470 0.000 0.000 0.273 350 S C -2.234 172.427 174.600 0.101 0.000 1.148 350 S CA -0.437 57.828 58.200 0.108 0.000 0.833 350 S CB 1.316 64.535 63.200 0.031 0.000 1.130 350 S HN 0.891 nan 8.310 nan 0.000 0.470 351 P HA -0.157 nan 4.420 nan 0.000 0.278 351 P C -0.604 176.639 177.300 -0.095 0.000 1.627 351 P CA 1.112 64.198 63.100 -0.024 0.000 1.508 351 P CB 0.040 31.708 31.700 -0.053 0.000 0.504 352 D N -5.171 115.105 120.400 -0.206 0.000 2.804 352 D HA 0.214 4.854 4.640 0.000 0.000 0.309 352 D C -1.278 174.784 176.300 -0.397 0.000 1.311 352 D CA -0.398 53.375 54.000 -0.378 0.000 0.765 352 D CB 0.227 40.938 40.800 -0.149 0.000 1.293 352 D HN 0.437 nan 8.370 nan 0.000 0.434 353 H N -0.243 118.825 119.070 -0.003 0.000 2.469 353 H HA 0.574 5.130 4.556 0.000 0.000 0.342 353 H C -2.072 173.254 175.328 -0.003 0.000 1.115 353 H CA -1.670 54.376 56.048 -0.002 0.000 1.204 353 H CB 0.516 30.275 29.762 -0.004 0.000 1.492 353 H HN 0.044 nan 8.280 nan 0.000 0.499 354 P HA 0.031 nan 4.420 nan 0.000 0.266 354 P C 1.287 178.619 177.300 0.054 0.000 1.215 354 P CA -0.073 63.064 63.100 0.061 0.000 0.763 354 P CB 0.775 32.501 31.700 0.043 0.000 0.806 355 G N 2.046 110.870 108.800 0.040 0.000 2.514 355 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 355 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 355 G C 0.683 175.593 174.900 0.017 0.000 1.198 355 G CA 1.096 46.212 45.100 0.026 0.000 0.780 355 G HN 0.710 nan 8.290 nan 0.000 0.565 356 C N -1.685 117.625 119.300 0.016 0.000 2.824 356 C HA 0.860 5.320 4.460 0.000 0.000 0.405 356 C C -0.095 174.902 174.990 0.012 0.000 2.178 356 C CA -1.618 57.407 59.018 0.010 0.000 1.755 356 C CB 0.304 28.048 27.740 0.007 0.000 2.291 356 C HN 0.178 nan 8.230 nan 0.000 0.462 357 L N 1.500 122.728 121.223 0.008 0.000 2.325 357 L HA 0.484 4.824 4.340 0.000 0.000 0.279 357 L C 0.958 177.832 176.870 0.007 0.000 1.054 357 L CA 0.136 54.981 54.840 0.007 0.000 0.804 357 L CB 0.360 42.422 42.059 0.004 0.000 1.200 357 L HN 0.895 nan 8.230 nan 0.000 0.436 358 M N 1.257 120.862 119.600 0.008 0.000 7.319 358 M HA -0.412 4.068 4.480 0.000 0.000 0.151 358 M C 0.513 176.818 176.300 0.007 0.000 0.480 358 M CA 1.978 57.283 55.300 0.007 0.000 1.311 358 M CB -0.504 32.099 32.600 0.005 0.000 0.421 358 M HN 0.834 nan 8.290 nan 0.000 0.464 359 E N -2.092 118.111 120.200 0.005 0.000 4.373 359 E HA -0.086 4.264 4.350 0.000 0.000 0.412 359 E C -0.478 176.125 176.600 0.004 0.000 0.537 359 E CA 0.874 57.277 56.400 0.005 0.000 1.539 359 E CB -1.631 28.072 29.700 0.005 0.000 1.964 359 E HN 0.693 nan 8.360 nan 0.000 0.298 360 N N 0.000 118.703 118.700 0.005 0.000 1.763 360 N HA 0.000 4.740 4.740 0.000 0.000 0.220 360 N CA 0.000 53.053 53.050 0.004 0.000 0.885 360 N CB 0.000 38.490 38.487 0.005 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667