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 1vrq_1_C DATA FIRST_RESID 6 DATA SEQUENCE QLRRSPAAHL AAAMEAAEVA GERAVTLREV AFTTQLGLRA VPGSTGHAAL DATA SEQUENCE AAATGVGLPA AVGEVAGDVS GTAVLWLGPD EFLLAAEENP ALLDTLQGAL DATA SEQUENCE GQEPGQVLDL SANRSVLQLE GPAAALVLRK SCPADLHPRE FGVNRAITTS DATA SEQUENCE LANIPVLLWR TGEQSWRILP RASFTEHTVH WLIDAMSEFS AAEVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.970 176.000 -0.050 0.000 1.003 6 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 6 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 7 L N -2.276 118.930 121.223 -0.028 0.000 5.259 7 L HA -0.337 4.003 4.340 -0.000 0.000 0.412 7 L C 0.382 177.233 176.870 -0.032 0.000 0.876 7 L CA 2.146 56.965 54.840 -0.034 0.000 1.762 7 L CB -1.235 40.792 42.059 -0.052 0.000 1.441 7 L HN 0.872 nan 8.230 nan 0.000 0.615 8 R N -0.114 120.362 120.500 -0.040 0.000 2.764 8 R HA 0.842 5.182 4.340 -0.000 0.000 0.270 8 R C -0.702 175.684 176.300 0.143 0.000 1.014 8 R CA -1.068 55.039 56.100 0.011 0.000 0.904 8 R CB 2.138 32.380 30.300 -0.096 0.000 1.236 8 R HN 0.078 nan 8.270 nan 0.000 0.466 9 R N 1.021 121.689 120.500 0.279 0.000 2.515 9 R HA 0.234 4.574 4.340 -0.000 0.000 0.278 9 R C -1.175 175.291 176.300 0.277 0.000 1.107 9 R CA -0.418 55.876 56.100 0.324 0.000 0.945 9 R CB 2.113 32.508 30.300 0.159 0.000 1.219 9 R HN 0.963 nan 8.270 nan 0.000 0.434 10 S N 4.218 119.984 115.700 0.109 0.000 2.568 10 S HA 0.145 4.615 4.470 -0.000 0.000 0.282 10 S C -1.385 173.213 174.600 -0.004 0.000 1.338 10 S CA -0.828 57.266 58.200 -0.178 0.000 1.045 10 S CB 1.044 63.962 63.200 -0.470 0.000 0.873 10 S HN 0.645 nan 8.310 nan 0.000 0.516 11 P HA -0.023 nan 4.420 nan 0.000 0.222 11 P C 0.661 178.046 177.300 0.141 0.000 1.147 11 P CA 1.325 64.470 63.100 0.075 0.000 0.790 11 P CB -0.090 31.642 31.700 0.053 0.000 0.780 12 A N -1.053 121.791 122.820 0.040 0.000 2.470 12 A HA 0.580 4.900 4.320 -0.000 0.000 0.251 12 A C 2.093 179.637 177.584 -0.067 0.000 1.245 12 A CA 0.487 52.494 52.037 -0.050 0.000 0.932 12 A CB -0.461 18.489 19.000 -0.083 0.000 1.037 12 A HN 0.124 nan 8.150 nan 0.000 0.522 13 A N 1.041 123.894 122.820 0.056 0.000 1.892 13 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 13 A C 1.961 179.589 177.584 0.073 0.000 1.188 13 A CA 1.833 53.904 52.037 0.056 0.000 0.631 13 A CB -1.000 18.057 19.000 0.095 0.000 0.822 13 A HN 0.848 nan 8.150 nan 0.000 0.447 14 H N -0.692 118.377 119.070 -0.002 0.000 2.561 14 H HA 0.112 4.668 4.556 0.000 0.000 0.278 14 H C 1.164 176.493 175.328 0.003 0.000 1.014 14 H CA 1.181 57.233 56.048 0.006 0.000 1.211 14 H CB -0.556 29.212 29.762 0.010 0.000 1.365 14 H HN 0.475 nan 8.280 nan 0.000 0.594 15 L N 0.211 121.178 121.223 -0.427 0.000 2.728 15 L HA 0.360 4.700 4.340 -0.000 0.000 0.238 15 L C 2.469 179.249 176.870 -0.149 0.000 1.143 15 L CA 0.249 54.893 54.840 -0.326 0.000 0.937 15 L CB 0.124 41.915 42.059 -0.446 0.000 1.225 15 L HN 0.211 nan 8.230 nan 0.000 0.507 16 A N 1.066 123.829 122.820 -0.095 0.000 1.873 16 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 16 A C 2.561 180.125 177.584 -0.034 0.000 1.193 16 A CA 2.189 54.195 52.037 -0.051 0.000 0.629 16 A CB -0.523 18.464 19.000 -0.022 0.000 0.826 16 A HN 0.398 nan 8.150 nan 0.000 0.447 17 A N -0.414 122.393 122.820 -0.022 0.000 1.902 17 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 17 A C 2.535 180.111 177.584 -0.013 0.000 1.181 17 A CA 2.175 54.206 52.037 -0.010 0.000 0.623 17 A CB -1.089 17.912 19.000 0.001 0.000 0.818 17 A HN 1.147 nan 8.150 nan 0.000 0.443 18 A N -0.445 122.363 122.820 -0.019 0.000 1.908 18 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 18 A C 2.274 179.848 177.584 -0.016 0.000 1.181 18 A CA 1.913 53.943 52.037 -0.011 0.000 0.627 18 A CB -0.561 18.436 19.000 -0.004 0.000 0.818 18 A HN 0.545 nan 8.150 nan 0.000 0.445 19 M N -1.342 118.239 119.600 -0.032 0.000 2.175 19 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 19 M C 2.216 178.506 176.300 -0.017 0.000 1.063 19 M CA 1.793 57.077 55.300 -0.027 0.000 1.119 19 M CB -0.381 32.195 32.600 -0.040 0.000 1.377 19 M HN 0.635 nan 8.290 nan 0.000 0.415 20 E N 0.783 120.973 120.200 -0.017 0.000 2.072 20 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 20 E C 1.822 178.417 176.600 -0.007 0.000 0.985 20 E CA 1.231 57.624 56.400 -0.011 0.000 0.801 20 E CB 0.056 29.750 29.700 -0.009 0.000 0.750 20 E HN 0.467 nan 8.360 nan 0.000 0.452 21 A N 0.422 123.238 122.820 -0.007 0.000 2.209 21 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 21 A C 2.038 179.619 177.584 -0.005 0.000 1.158 21 A CA 1.067 53.101 52.037 -0.005 0.000 0.742 21 A CB -0.245 18.752 19.000 -0.005 0.000 0.790 21 A HN 0.346 nan 8.150 nan 0.000 0.472 22 A N -0.244 122.573 122.820 -0.006 0.000 2.218 22 A HA 0.167 4.487 4.320 -0.000 0.000 0.209 22 A C 0.920 178.507 177.584 0.003 0.000 1.168 22 A CA 0.375 52.409 52.037 -0.004 0.000 0.804 22 A CB -0.343 18.654 19.000 -0.006 0.000 0.834 22 A HN 0.642 nan 8.150 nan 0.000 0.482 23 E N 0.532 120.733 120.200 0.002 0.000 2.502 23 E HA 0.197 4.547 4.350 -0.000 0.000 0.261 23 E C -1.060 175.548 176.600 0.012 0.000 0.974 23 E CA 0.095 56.497 56.400 0.004 0.000 0.936 23 E CB 0.444 30.144 29.700 -0.000 0.000 0.926 23 E HN 0.107 nan 8.360 nan 0.000 0.459 24 V N 3.416 123.341 119.914 0.018 0.000 2.555 24 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 24 V C 0.097 176.201 176.094 0.017 0.000 1.038 24 V CA -0.333 61.986 62.300 0.031 0.000 0.887 24 V CB 1.311 33.175 31.823 0.069 0.000 0.991 24 V HN 0.863 nan 8.190 nan 0.000 0.434 25 A N 2.798 125.629 122.820 0.017 0.000 2.313 25 A HA 1.054 5.374 4.320 -0.000 0.000 0.323 25 A C 0.428 178.020 177.584 0.013 0.000 1.133 25 A CA 0.021 52.063 52.037 0.009 0.000 0.847 25 A CB 1.373 20.376 19.000 0.005 0.000 1.308 25 A HN 2.215 nan 8.150 nan 0.000 0.475 26 G N -0.467 108.336 108.800 0.006 0.000 2.526 26 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.250 26 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.250 26 G C 0.282 175.183 174.900 0.002 0.000 1.289 26 G CA 0.221 45.325 45.100 0.007 0.000 0.947 26 G HN 0.749 nan 8.290 nan 0.000 0.517 27 E N 0.191 120.395 120.200 0.005 0.000 2.204 27 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 27 E C 1.946 178.538 176.600 -0.014 0.000 0.990 27 E CA 1.052 57.451 56.400 -0.002 0.000 0.821 27 E CB 0.035 29.738 29.700 0.006 0.000 0.750 27 E HN 0.398 nan 8.360 nan 0.000 0.477 28 R N 0.746 121.246 120.500 0.002 0.000 2.893 28 R HA 0.297 4.637 4.340 -0.000 0.000 0.317 28 R C -0.214 176.054 176.300 -0.053 0.000 1.239 28 R CA -0.407 55.675 56.100 -0.029 0.000 1.128 28 R CB 0.818 31.174 30.300 0.093 0.000 1.377 28 R HN -0.027 nan 8.270 nan 0.000 0.583 29 A N 0.739 123.533 122.820 -0.043 0.000 2.483 29 A HA 0.350 4.670 4.320 -0.000 0.000 0.238 29 A C -0.069 177.471 177.584 -0.073 0.000 1.070 29 A CA 0.031 52.047 52.037 -0.036 0.000 0.770 29 A CB 0.819 19.804 19.000 -0.025 0.000 1.008 29 A HN 0.195 nan 8.150 nan 0.000 0.497 30 V N 1.652 121.538 119.914 -0.047 0.000 3.023 30 V HA 0.677 4.797 4.120 -0.000 0.000 0.294 30 V C -0.382 175.701 176.094 -0.019 0.000 1.324 30 V CA 0.333 62.600 62.300 -0.055 0.000 0.979 30 V CB 2.341 34.102 31.823 -0.104 0.000 1.093 30 V HN 1.737 nan 8.190 nan 0.000 0.434 31 T N 3.950 118.496 114.554 -0.014 0.000 2.906 31 T HA 0.862 5.212 4.350 -0.000 0.000 0.295 31 T C -1.348 173.351 174.700 -0.001 0.000 1.075 31 T CA -0.760 61.336 62.100 -0.007 0.000 1.005 31 T CB 1.765 70.627 68.868 -0.009 0.000 1.136 31 T HN 1.269 nan 8.240 nan 0.000 0.498 32 L N 1.858 123.080 121.223 -0.002 0.000 2.438 32 L HA 0.814 5.154 4.340 -0.000 0.000 0.270 32 L C -0.692 176.172 176.870 -0.010 0.000 0.972 32 L CA -0.488 54.352 54.840 0.000 0.000 0.831 32 L CB 1.695 43.757 42.059 0.003 0.000 1.273 32 L HN 1.114 nan 8.230 nan 0.000 0.405 33 R N 2.369 122.862 120.500 -0.011 0.000 2.781 33 R HA 0.655 4.995 4.340 -0.000 0.000 0.269 33 R C -1.375 174.910 176.300 -0.025 0.000 1.025 33 R CA -0.957 55.130 56.100 -0.022 0.000 0.914 33 R CB 1.602 31.889 30.300 -0.021 0.000 1.236 33 R HN 0.569 nan 8.270 nan 0.000 0.465 34 E N 1.197 121.373 120.200 -0.039 0.000 2.214 34 E HA 0.368 4.718 4.350 -0.000 0.000 0.274 34 E C -1.198 175.369 176.600 -0.055 0.000 0.977 34 E CA -0.968 55.403 56.400 -0.049 0.000 0.827 34 E CB 1.950 31.605 29.700 -0.075 0.000 1.130 34 E HN 0.368 nan 8.360 nan 0.000 0.394 35 V N 3.390 123.273 119.914 -0.051 0.000 2.313 35 V HA 0.509 4.629 4.120 -0.000 0.000 0.278 35 V C -0.021 176.021 176.094 -0.087 0.000 1.017 35 V CA -0.467 61.805 62.300 -0.045 0.000 0.823 35 V CB 0.537 32.351 31.823 -0.014 0.000 1.010 35 V HN 0.751 nan 8.190 nan 0.000 0.443 36 A N 3.568 126.292 122.820 -0.160 0.000 2.294 36 A HA 0.870 5.190 4.320 -0.000 0.000 0.330 36 A C 0.033 177.479 177.584 -0.229 0.000 1.133 36 A CA -0.479 51.327 52.037 -0.385 0.000 0.836 36 A CB 0.159 18.695 19.000 -0.773 0.000 1.190 36 A HN 0.938 nan 8.150 nan 0.000 0.492 37 F N -0.369 119.606 119.950 0.042 0.000 3.100 37 F HA -0.224 4.303 4.527 -0.000 0.000 0.283 37 F C 1.300 177.125 175.800 0.041 0.000 0.900 37 F CA 0.872 58.895 58.000 0.039 0.000 1.010 37 F CB -2.768 36.251 39.000 0.032 0.000 1.029 37 F HN 0.775 nan 8.300 nan 0.000 0.637 38 T N -3.430 111.220 114.554 0.161 0.000 2.816 38 T HA 0.577 4.927 4.350 -0.000 0.000 0.282 38 T C 0.541 175.316 174.700 0.124 0.000 0.993 38 T CA -0.436 61.743 62.100 0.131 0.000 0.994 38 T CB 1.634 70.567 68.868 0.108 0.000 1.025 38 T HN 0.130 nan 8.240 nan 0.000 0.529 39 T N 2.414 117.031 114.554 0.104 0.000 2.771 39 T HA 0.365 4.715 4.350 -0.000 0.000 0.291 39 T C -0.274 174.476 174.700 0.084 0.000 0.954 39 T CA -0.435 61.717 62.100 0.087 0.000 1.045 39 T CB 0.509 69.419 68.868 0.069 0.000 0.917 39 T HN 0.582 nan 8.240 nan 0.000 0.484 40 Q N 3.015 122.860 119.800 0.075 0.000 2.290 40 Q HA 0.486 4.826 4.340 -0.000 0.000 0.269 40 Q C -1.202 174.828 176.000 0.050 0.000 1.016 40 Q CA -0.496 55.347 55.803 0.066 0.000 0.754 40 Q CB 1.989 30.770 28.738 0.072 0.000 1.247 40 Q HN 0.539 nan 8.270 nan 0.000 0.451 41 L N 1.358 122.605 121.223 0.041 0.000 2.333 41 L HA 0.638 4.978 4.340 -0.000 0.000 0.280 41 L C 0.490 177.378 176.870 0.030 0.000 1.004 41 L CA -1.018 53.841 54.840 0.033 0.000 0.820 41 L CB 1.748 43.824 42.059 0.028 0.000 1.247 41 L HN 0.637 nan 8.230 nan 0.000 0.416 42 G N 4.384 113.198 108.800 0.023 0.000 2.355 42 G HA2 0.577 4.537 3.960 -0.000 0.000 0.276 42 G HA3 0.577 4.537 3.960 -0.000 0.000 0.276 42 G C -0.582 174.334 174.900 0.026 0.000 1.198 42 G CA -0.337 44.771 45.100 0.013 0.000 0.876 42 G HN 0.410 nan 8.290 nan 0.000 0.478 43 L N 3.244 124.500 121.223 0.055 0.000 2.341 43 L HA 0.623 4.963 4.340 -0.000 0.000 0.278 43 L C -0.246 176.686 176.870 0.102 0.000 1.005 43 L CA -1.103 53.803 54.840 0.110 0.000 0.818 43 L CB 2.030 44.203 42.059 0.190 0.000 1.259 43 L HN 0.279 nan 8.230 nan 0.000 0.418 44 R N 3.039 123.582 120.500 0.072 0.000 2.476 44 R HA 0.876 5.216 4.340 -0.000 0.000 0.305 44 R C -1.150 175.213 176.300 0.106 0.000 0.965 44 R CA -0.771 55.339 56.100 0.016 0.000 0.867 44 R CB 2.033 32.310 30.300 -0.038 0.000 1.176 44 R HN 0.788 nan 8.270 nan 0.000 0.447 45 A N 1.981 124.917 122.820 0.193 0.000 2.582 45 A HA 0.399 4.719 4.320 -0.000 0.000 0.297 45 A C -1.170 176.608 177.584 0.324 0.000 1.059 45 A CA -0.627 51.562 52.037 0.253 0.000 0.705 45 A CB 1.385 20.555 19.000 0.282 0.000 1.279 45 A HN 0.268 nan 8.150 nan 0.000 0.404 46 V N 2.943 122.961 119.914 0.174 0.000 2.498 46 V HA 0.331 4.451 4.120 -0.000 0.000 0.279 46 V C -2.115 173.944 176.094 -0.059 0.000 1.048 46 V CA -1.320 61.023 62.300 0.072 0.000 0.967 46 V CB 1.074 32.910 31.823 0.021 0.000 0.988 46 V HN 0.753 nan 8.190 nan 0.000 0.473 47 P HA 0.193 nan 4.420 nan 0.000 0.264 47 P C 0.965 178.104 177.300 -0.268 0.000 1.183 47 P CA 1.474 64.179 63.100 -0.657 0.000 0.763 47 P CB 0.569 32.068 31.700 -0.334 0.000 0.807 48 G N 1.575 110.255 108.800 -0.201 0.000 2.213 48 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 48 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 48 G C 0.346 175.246 174.900 0.000 0.000 0.991 48 G CA 0.249 45.316 45.100 -0.054 0.000 0.629 48 G HN 0.785 nan 8.290 nan 0.000 0.517 49 S N -0.112 115.604 115.700 0.026 0.000 2.672 49 S HA 0.615 5.085 4.470 -0.000 0.000 0.276 49 S C 1.664 176.315 174.600 0.085 0.000 1.207 49 S CA 0.899 59.134 58.200 0.057 0.000 1.002 49 S CB 1.567 64.808 63.200 0.069 0.000 0.998 49 S HN 1.335 nan 8.310 nan 0.000 0.542 50 T N -1.024 113.565 114.554 0.059 0.000 2.788 50 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 50 T C 1.971 176.705 174.700 0.057 0.000 1.044 50 T CA 1.272 63.402 62.100 0.050 0.000 1.139 50 T CB -1.414 67.473 68.868 0.032 0.000 0.867 50 T HN 0.839 nan 8.240 nan 0.000 0.454 51 G N 0.726 109.565 108.800 0.066 0.000 2.418 51 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 51 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 51 G C 1.594 176.538 174.900 0.073 0.000 1.158 51 G CA 0.901 46.037 45.100 0.060 0.000 0.771 51 G HN 0.678 nan 8.290 nan 0.000 0.545 52 H N 1.319 120.404 119.070 0.026 0.000 2.321 52 H HA 0.018 4.574 4.556 -0.000 0.000 0.300 52 H C 2.758 178.076 175.328 -0.017 0.000 1.087 52 H CA 1.620 57.681 56.048 0.022 0.000 1.319 52 H CB -0.265 29.528 29.762 0.052 0.000 1.379 52 H HN 0.285 nan 8.280 nan 0.000 0.501 53 A N 1.240 124.138 122.820 0.130 0.000 1.902 53 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 53 A C 2.745 180.311 177.584 -0.031 0.000 1.181 53 A CA 1.940 54.011 52.037 0.056 0.000 0.623 53 A CB -1.087 17.956 19.000 0.072 0.000 0.818 53 A HN 0.582 nan 8.150 nan 0.000 0.443 54 A N -0.305 122.503 122.820 -0.021 0.000 1.902 54 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 54 A C 2.187 179.730 177.584 -0.068 0.000 1.181 54 A CA 1.516 53.534 52.037 -0.032 0.000 0.623 54 A CB -0.579 18.413 19.000 -0.012 0.000 0.818 54 A HN 0.478 nan 8.150 nan 0.000 0.443 55 L N -0.881 120.277 121.223 -0.108 0.000 2.056 55 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 55 L C 3.070 179.827 176.870 -0.188 0.000 1.078 55 L CA 1.026 55.782 54.840 -0.141 0.000 0.749 55 L CB -0.582 41.376 42.059 -0.168 0.000 0.901 55 L HN 0.432 nan 8.230 nan 0.000 0.433 56 A N -0.048 122.611 122.820 -0.269 0.000 2.076 56 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 56 A C 2.343 179.847 177.584 -0.132 0.000 1.160 56 A CA 1.710 53.601 52.037 -0.244 0.000 0.653 56 A CB -0.502 18.349 19.000 -0.249 0.000 0.801 56 A HN 0.431 nan 8.150 nan 0.000 0.455 57 A N -1.338 121.424 122.820 -0.097 0.000 2.178 57 A HA 0.529 4.849 4.320 -0.000 0.000 0.211 57 A C 2.034 179.588 177.584 -0.050 0.000 1.157 57 A CA 1.166 53.168 52.037 -0.059 0.000 0.780 57 A CB -0.309 18.667 19.000 -0.040 0.000 0.828 57 A HN 0.897 nan 8.150 nan 0.000 0.476 58 A N -0.557 122.227 122.820 -0.060 0.000 2.197 58 A HA 0.156 4.476 4.320 -0.000 0.000 0.210 58 A C 2.135 179.693 177.584 -0.043 0.000 1.180 58 A CA 1.446 53.457 52.037 -0.043 0.000 0.846 58 A CB -0.745 18.232 19.000 -0.038 0.000 0.884 58 A HN 0.580 nan 8.150 nan 0.000 0.487 59 T N -4.089 110.428 114.554 -0.062 0.000 2.995 59 T HA 0.294 4.644 4.350 -0.000 0.000 0.269 59 T C 1.670 176.349 174.700 -0.035 0.000 1.091 59 T CA 1.471 63.539 62.100 -0.053 0.000 1.128 59 T CB -0.182 68.637 68.868 -0.081 0.000 0.891 59 T HN 1.590 nan 8.240 nan 0.000 0.492 60 G N 0.453 109.231 108.800 -0.036 0.000 2.241 60 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 60 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 60 G C 0.841 175.728 174.900 -0.023 0.000 0.998 60 G CA 0.477 45.564 45.100 -0.023 0.000 0.621 60 G HN 1.601 nan 8.290 nan 0.000 0.519 61 V N -2.637 117.256 119.914 -0.034 0.000 3.337 61 V HA 0.691 4.811 4.120 -0.000 0.000 0.307 61 V C 1.399 177.462 176.094 -0.053 0.000 1.505 61 V CA 0.865 63.146 62.300 -0.031 0.000 1.072 61 V CB -0.104 31.710 31.823 -0.016 0.000 0.929 61 V HN 2.310 nan 8.190 nan 0.000 0.455 62 G N 1.165 109.919 108.800 -0.078 0.000 2.593 62 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.237 62 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.237 62 G C -0.876 173.921 174.900 -0.171 0.000 1.312 62 G CA 0.038 45.073 45.100 -0.109 0.000 0.896 62 G HN 0.709 nan 8.290 nan 0.000 0.574 63 L N 1.146 122.250 121.223 -0.198 0.000 2.434 63 L HA 0.532 4.872 4.340 -0.000 0.000 0.260 63 L C -1.994 174.795 176.870 -0.135 0.000 0.983 63 L CA -1.919 52.736 54.840 -0.307 0.000 0.820 63 L CB 2.658 44.317 42.059 -0.668 0.000 1.361 63 L HN 0.617 nan 8.230 nan 0.000 0.410 64 P HA 0.109 nan 4.420 nan 0.000 0.271 64 P C -0.300 177.165 177.300 0.276 0.000 1.216 64 P CA -0.237 62.944 63.100 0.136 0.000 0.776 64 P CB 1.693 33.556 31.700 0.271 0.000 0.881 65 A N 1.883 124.775 122.820 0.121 0.000 2.288 65 A HA 0.567 4.887 4.320 -0.000 0.000 0.216 65 A C 0.857 178.407 177.584 -0.056 0.000 1.199 65 A CA 0.687 52.807 52.037 0.137 0.000 0.891 65 A CB 0.039 19.070 19.000 0.053 0.000 0.923 65 A HN 0.730 nan 8.150 nan 0.000 0.500 66 A N -1.291 121.254 122.820 -0.458 0.000 2.566 66 A HA 0.596 4.916 4.320 -0.000 0.000 0.292 66 A C -0.303 176.414 177.584 -1.444 0.000 1.112 66 A CA -0.241 51.290 52.037 -0.843 0.000 0.707 66 A CB 0.448 19.192 19.000 -0.427 0.000 1.302 66 A HN 0.996 nan 8.150 nan 0.000 0.409 67 V N 1.481 120.437 119.914 -1.597 0.000 2.720 67 V HA 0.379 4.499 4.120 -0.000 0.000 0.307 67 V C 1.463 177.252 176.094 -0.508 0.000 1.071 67 V CA 2.595 64.211 62.300 -1.141 0.000 1.199 67 V CB 0.412 31.882 31.823 -0.588 0.000 0.900 67 V HN 2.718 nan 8.190 nan 0.000 0.494 68 G N 3.633 112.287 108.800 -0.244 0.000 2.284 68 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.247 68 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.247 68 G C 0.379 175.190 174.900 -0.149 0.000 1.012 68 G CA 0.510 45.498 45.100 -0.187 0.000 0.618 68 G HN 1.064 nan 8.290 nan 0.000 0.521 69 E N 0.329 120.417 120.200 -0.188 0.000 2.373 69 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 69 E C -0.393 176.186 176.600 -0.035 0.000 1.032 69 E CA -0.208 56.122 56.400 -0.116 0.000 0.889 69 E CB 0.870 30.477 29.700 -0.156 0.000 0.984 69 E HN 0.212 nan 8.360 nan 0.000 0.425 70 V N 3.042 122.935 119.914 -0.036 0.000 2.531 70 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 70 V C -0.289 175.791 176.094 -0.024 0.000 1.034 70 V CA -0.821 61.443 62.300 -0.061 0.000 0.865 70 V CB 1.491 33.244 31.823 -0.117 0.000 0.995 70 V HN 0.819 nan 8.190 nan 0.000 0.424 71 A N 3.696 126.496 122.820 -0.034 0.000 2.328 71 A HA 0.830 5.150 4.320 -0.000 0.000 0.284 71 A C 0.920 178.501 177.584 -0.004 0.000 1.160 71 A CA 0.629 52.651 52.037 -0.024 0.000 0.818 71 A CB 0.176 19.144 19.000 -0.052 0.000 1.087 71 A HN 2.173 nan 8.150 nan 0.000 0.504 72 G N 1.656 110.468 108.800 0.020 0.000 2.562 72 G HA2 0.025 3.985 3.960 -0.000 0.000 0.250 72 G HA3 0.025 3.985 3.960 -0.000 0.000 0.250 72 G C -0.401 174.563 174.900 0.106 0.000 1.269 72 G CA 0.393 45.523 45.100 0.050 0.000 0.919 72 G HN 1.925 nan 8.290 nan 0.000 0.574 73 D N -2.746 117.746 120.400 0.153 0.000 2.665 73 D HA 0.375 5.015 4.640 -0.000 0.000 0.287 73 D C 0.968 177.442 176.300 0.290 0.000 1.266 73 D CA 0.056 54.201 54.000 0.242 0.000 0.830 73 D CB 1.272 42.156 40.800 0.139 0.000 1.356 73 D HN 1.116 nan 8.370 nan 0.000 0.437 74 V N 1.246 121.319 119.914 0.266 0.000 2.490 74 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 74 V C 2.439 178.563 176.094 0.051 0.000 1.061 74 V CA 3.325 65.681 62.300 0.093 0.000 1.064 74 V CB -0.768 30.857 31.823 -0.330 0.000 0.670 74 V HN 0.716 nan 8.190 nan 0.000 0.461 75 S N -0.849 114.871 115.700 0.034 0.000 2.419 75 S HA 0.095 4.565 4.470 -0.000 0.000 0.233 75 S C 1.236 175.862 174.600 0.043 0.000 1.016 75 S CA 1.327 59.539 58.200 0.021 0.000 0.974 75 S CB -0.234 62.974 63.200 0.012 0.000 0.786 75 S HN 0.793 nan 8.310 nan 0.000 0.492 76 G N 0.002 108.844 108.800 0.070 0.000 3.382 76 G HA2 0.482 4.442 3.960 -0.000 0.000 0.183 76 G HA3 0.482 4.442 3.960 -0.000 0.000 0.183 76 G C -0.974 173.981 174.900 0.091 0.000 1.246 76 G CA -0.142 44.998 45.100 0.067 0.000 0.828 76 G HN 0.278 nan 8.290 nan 0.000 0.728 77 T N 1.150 115.749 114.554 0.075 0.000 2.845 77 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 77 T C -0.095 174.656 174.700 0.087 0.000 0.980 77 T CA 0.426 62.570 62.100 0.074 0.000 1.071 77 T CB 1.279 70.170 68.868 0.039 0.000 0.941 77 T HN 0.894 nan 8.240 nan 0.000 0.487 78 A N 2.489 125.364 122.820 0.092 0.000 2.515 78 A HA 0.838 5.158 4.320 -0.000 0.000 0.296 78 A C -1.270 176.284 177.584 -0.049 0.000 1.094 78 A CA -0.706 51.359 52.037 0.047 0.000 0.718 78 A CB 1.643 20.732 19.000 0.148 0.000 1.307 78 A HN 0.639 nan 8.150 nan 0.000 0.408 79 V N 2.113 121.964 119.914 -0.105 0.000 2.569 79 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 79 V C -0.451 175.573 176.094 -0.118 0.000 1.044 79 V CA -0.330 61.915 62.300 -0.092 0.000 0.874 79 V CB 1.333 33.116 31.823 -0.066 0.000 1.002 79 V HN 0.782 nan 8.190 nan 0.000 0.424 80 L N 2.711 123.856 121.223 -0.129 0.000 2.379 80 L HA 0.491 4.831 4.340 -0.000 0.000 0.269 80 L C -0.680 176.272 176.870 0.137 0.000 1.084 80 L CA -0.320 54.457 54.840 -0.105 0.000 0.802 80 L CB 1.387 43.327 42.059 -0.198 0.000 1.175 80 L HN 0.707 nan 8.230 nan 0.000 0.448 81 W N 2.583 123.880 121.300 -0.006 0.000 2.335 81 W HA 0.407 5.067 4.660 0.000 0.000 0.307 81 W C -0.102 176.405 176.519 -0.020 0.000 1.117 81 W CA -0.321 57.067 57.345 0.072 0.000 1.228 81 W CB 0.959 30.459 29.460 0.067 0.000 1.240 81 W HN 0.331 nan 8.180 nan 0.000 0.468 82 L N 5.003 125.978 121.223 -0.412 0.000 2.609 82 L HA 0.564 4.904 4.340 -0.000 0.000 0.230 82 L C 1.088 177.517 176.870 -0.735 0.000 1.064 82 L CA 0.657 55.272 54.840 -0.375 0.000 0.873 82 L CB -0.177 41.702 42.059 -0.300 0.000 1.139 82 L HN 0.523 nan 8.230 nan 0.000 0.490 83 G N -2.131 105.760 108.800 -1.514 0.000 2.559 83 G HA2 0.349 4.309 3.960 -0.000 0.000 0.291 83 G HA3 0.349 4.309 3.960 -0.000 0.000 0.291 83 G C -2.444 171.473 174.900 -1.639 0.000 1.424 83 G CA -0.274 43.952 45.100 -1.457 0.000 0.786 83 G HN -0.324 nan 8.290 nan 0.000 0.485 84 P HA -0.069 nan 4.420 nan 0.000 0.217 84 P C 0.382 177.539 177.300 -0.238 0.000 1.148 84 P CA 1.983 65.024 63.100 -0.098 0.000 0.828 84 P CB 0.185 31.919 31.700 0.057 0.000 0.783 85 D N -1.711 118.412 120.400 -0.462 0.000 2.720 85 D HA 0.145 4.785 4.640 -0.000 0.000 0.285 85 D C -0.231 175.613 176.300 -0.761 0.000 1.359 85 D CA -0.481 53.270 54.000 -0.415 0.000 0.818 85 D CB -0.336 40.375 40.800 -0.149 0.000 1.108 85 D HN 0.219 nan 8.370 nan 0.000 0.474 86 E N 0.318 119.719 120.200 -1.332 0.000 2.263 86 E HA 0.510 4.860 4.350 -0.000 0.000 0.268 86 E C -1.629 174.153 176.600 -1.363 0.000 0.884 86 E CA -0.687 55.070 56.400 -1.071 0.000 0.766 86 E CB 1.200 30.529 29.700 -0.618 0.000 1.196 86 E HN -0.048 nan 8.360 nan 0.000 0.416 87 F N 2.616 122.451 119.950 -0.192 0.000 2.629 87 F HA 0.585 5.112 4.527 -0.000 0.000 0.316 87 F C -0.993 174.743 175.800 -0.108 0.000 1.081 87 F CA -1.152 56.755 58.000 -0.156 0.000 0.954 87 F CB 1.430 40.368 39.000 -0.103 0.000 1.337 87 F HN 0.336 nan 8.300 nan 0.000 0.474 88 L N 2.659 123.937 121.223 0.092 0.000 2.406 88 L HA 0.577 4.917 4.340 -0.000 0.000 0.270 88 L C -1.396 175.484 176.870 0.016 0.000 0.982 88 L CA -0.521 54.338 54.840 0.032 0.000 0.843 88 L CB 1.465 43.522 42.059 -0.004 0.000 1.225 88 L HN 0.694 nan 8.230 nan 0.000 0.412 89 L N 5.002 126.240 121.223 0.025 0.000 2.349 89 L HA 0.827 5.167 4.340 -0.000 0.000 0.275 89 L C -0.341 176.547 176.870 0.029 0.000 1.115 89 L CA 0.060 54.906 54.840 0.011 0.000 0.820 89 L CB 1.087 43.155 42.059 0.014 0.000 1.135 89 L HN 0.845 nan 8.230 nan 0.000 0.445 90 A N 4.592 127.436 122.820 0.040 0.000 2.359 90 A HA 0.935 5.255 4.320 -0.000 0.000 0.303 90 A C -0.880 176.789 177.584 0.141 0.000 1.066 90 A CA 0.125 52.228 52.037 0.110 0.000 0.730 90 A CB 1.533 20.639 19.000 0.177 0.000 1.211 90 A HN 1.117 nan 8.150 nan 0.000 0.439 91 A N 1.547 124.444 122.820 0.129 0.000 2.586 91 A HA 0.696 5.016 4.320 -0.000 0.000 0.290 91 A C -0.618 177.026 177.584 0.099 0.000 1.086 91 A CA -0.489 51.617 52.037 0.114 0.000 0.665 91 A CB 0.450 19.499 19.000 0.082 0.000 1.279 91 A HN 0.939 nan 8.150 nan 0.000 0.423 92 E N 0.856 121.107 120.200 0.084 0.000 2.404 92 E HA 0.168 4.518 4.350 -0.000 0.000 0.261 92 E C -0.292 176.352 176.600 0.073 0.000 1.074 92 E CA -0.289 56.157 56.400 0.076 0.000 0.917 92 E CB 0.396 30.133 29.700 0.061 0.000 0.965 92 E HN 0.454 nan 8.360 nan 0.000 0.433 93 E N 2.526 122.775 120.200 0.082 0.000 3.434 93 E HA -0.245 4.105 4.350 -0.000 0.000 0.248 93 E C -0.821 175.810 176.600 0.051 0.000 0.895 93 E CA 1.195 57.639 56.400 0.073 0.000 0.953 93 E CB -0.315 29.429 29.700 0.072 0.000 0.893 93 E HN 0.494 nan 8.360 nan 0.000 0.570 94 N N 4.382 123.109 118.700 0.046 0.000 2.839 94 N HA 0.143 4.883 4.740 -0.000 0.000 0.230 94 N C -2.337 173.190 175.510 0.028 0.000 1.388 94 N CA -1.103 51.966 53.050 0.033 0.000 0.747 94 N CB 0.816 39.323 38.487 0.033 0.000 1.411 94 N HN 0.004 nan 8.380 nan 0.000 0.556 95 P HA -0.027 nan 4.420 nan 0.000 0.228 95 P C 0.855 178.163 177.300 0.014 0.000 1.151 95 P CA 0.627 63.737 63.100 0.018 0.000 0.770 95 P CB 0.290 31.996 31.700 0.011 0.000 0.786 96 A N -1.227 121.601 122.820 0.013 0.000 2.119 96 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 96 A C 1.828 179.418 177.584 0.009 0.000 1.152 96 A CA 0.795 52.838 52.037 0.010 0.000 0.708 96 A CB -1.108 17.897 19.000 0.008 0.000 0.805 96 A HN 0.075 nan 8.150 nan 0.000 0.460 97 L N -0.408 120.822 121.223 0.013 0.000 2.093 97 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 97 L C 2.343 179.218 176.870 0.009 0.000 1.085 97 L CA 1.155 56.002 54.840 0.011 0.000 0.755 97 L CB -0.687 41.381 42.059 0.016 0.000 0.904 97 L HN 0.445 nan 8.230 nan 0.000 0.435 98 L N -0.491 120.739 121.223 0.012 0.000 1.955 98 L HA -0.313 4.027 4.340 -0.000 0.000 0.213 98 L C 2.290 179.165 176.870 0.007 0.000 1.072 98 L CA 2.316 57.163 54.840 0.012 0.000 0.755 98 L CB -0.368 41.700 42.059 0.014 0.000 0.888 98 L HN 0.367 nan 8.230 nan 0.000 0.432 99 D N -1.145 119.259 120.400 0.006 0.000 2.116 99 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 99 D C 1.881 178.182 176.300 0.002 0.000 0.998 99 D CA 2.155 56.157 54.000 0.004 0.000 0.836 99 D CB 0.094 40.896 40.800 0.004 0.000 0.951 99 D HN 0.260 nan 8.370 nan 0.000 0.449 100 T N -0.049 114.505 114.554 0.001 0.000 2.684 100 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 100 T C 1.999 176.695 174.700 -0.006 0.000 1.036 100 T CA 1.129 63.227 62.100 -0.003 0.000 1.148 100 T CB -0.350 68.516 68.868 -0.003 0.000 0.863 100 T HN 0.162 nan 8.240 nan 0.000 0.436 101 L N 0.463 121.682 121.223 -0.006 0.000 2.093 101 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 101 L C 2.930 179.797 176.870 -0.005 0.000 1.085 101 L CA 1.239 56.073 54.840 -0.010 0.000 0.755 101 L CB -0.475 41.579 42.059 -0.009 0.000 0.904 101 L HN 0.308 nan 8.230 nan 0.000 0.435 102 Q N -0.449 119.351 119.800 -0.000 0.000 2.079 102 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 102 Q C 2.274 178.275 176.000 0.001 0.000 0.974 102 Q CA 1.441 57.245 55.803 0.002 0.000 0.840 102 Q CB -0.342 28.398 28.738 0.004 0.000 0.898 102 Q HN 0.606 nan 8.270 nan 0.000 0.430 103 G N 0.670 109.470 108.800 -0.000 0.000 2.408 103 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 103 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 103 G C 1.487 176.386 174.900 -0.002 0.000 1.150 103 G CA 0.819 45.918 45.100 -0.001 0.000 0.776 103 G HN 0.407 nan 8.290 nan 0.000 0.542 104 A N 0.439 123.255 122.820 -0.006 0.000 1.902 104 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 104 A C 2.337 179.917 177.584 -0.006 0.000 1.181 104 A CA 1.638 53.670 52.037 -0.009 0.000 0.623 104 A CB -0.434 18.555 19.000 -0.019 0.000 0.818 104 A HN 0.417 nan 8.150 nan 0.000 0.443 105 L N -0.999 120.221 121.223 -0.003 0.000 2.093 105 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 105 L C 1.716 178.590 176.870 0.007 0.000 1.085 105 L CA 1.858 56.701 54.840 0.004 0.000 0.755 105 L CB -1.055 41.009 42.059 0.008 0.000 0.904 105 L HN 0.772 nan 8.230 nan 0.000 0.435 106 G N -1.061 107.742 108.800 0.005 0.000 2.583 106 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.292 106 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.292 106 G C 0.528 175.432 174.900 0.007 0.000 1.203 106 G CA 0.424 45.527 45.100 0.005 0.000 0.987 106 G HN 0.348 nan 8.290 nan 0.000 0.554 107 Q N 1.422 121.227 119.800 0.007 0.000 2.320 107 Q HA 0.198 4.538 4.340 -0.000 0.000 0.201 107 Q C 0.753 176.759 176.000 0.010 0.000 0.910 107 Q CA 0.366 56.173 55.803 0.008 0.000 0.946 107 Q CB 0.315 29.056 28.738 0.006 0.000 1.062 107 Q HN 0.636 nan 8.270 nan 0.000 0.503 108 E N 1.722 121.929 120.200 0.013 0.000 2.390 108 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 108 E C -2.046 174.566 176.600 0.019 0.000 1.076 108 E CA -1.885 54.526 56.400 0.018 0.000 0.905 108 E CB -0.108 29.606 29.700 0.023 0.000 0.984 108 E HN 0.025 nan 8.360 nan 0.000 0.427 109 P HA 0.237 nan 4.420 nan 0.000 0.270 109 P C 0.089 177.405 177.300 0.028 0.000 1.223 109 P CA 0.399 63.511 63.100 0.020 0.000 0.785 109 P CB 0.499 32.210 31.700 0.020 0.000 0.923 110 G N 0.135 108.948 108.800 0.021 0.000 2.352 110 G HA2 0.065 4.025 3.960 -0.000 0.000 0.324 110 G HA3 0.065 4.025 3.960 -0.000 0.000 0.324 110 G C -1.810 173.100 174.900 0.016 0.000 1.249 110 G CA -0.723 44.392 45.100 0.025 0.000 1.053 110 G HN 0.579 nan 8.290 nan 0.000 0.492 111 Q N -1.739 118.072 119.800 0.019 0.000 2.426 111 Q HA 0.580 4.920 4.340 -0.000 0.000 0.278 111 Q C -1.599 174.412 176.000 0.019 0.000 1.007 111 Q CA -0.852 54.958 55.803 0.012 0.000 0.850 111 Q CB 3.149 31.887 28.738 -0.000 0.000 1.427 111 Q HN 0.864 nan 8.270 nan 0.000 0.391 112 V N 3.350 123.273 119.914 0.014 0.000 2.509 112 V HA 0.518 4.638 4.120 -0.000 0.000 0.289 112 V C -1.018 175.083 176.094 0.013 0.000 1.026 112 V CA -0.384 61.926 62.300 0.016 0.000 0.872 112 V CB 1.425 33.256 31.823 0.013 0.000 1.017 112 V HN 0.576 nan 8.190 nan 0.000 0.436 113 L N 2.721 123.952 121.223 0.014 0.000 2.371 113 L HA 0.655 4.995 4.340 -0.000 0.000 0.262 113 L C -0.689 176.192 176.870 0.019 0.000 1.006 113 L CA -0.745 54.103 54.840 0.013 0.000 0.818 113 L CB 2.468 44.533 42.059 0.009 0.000 1.354 113 L HN 0.446 nan 8.230 nan 0.000 0.415 114 D N 2.065 122.478 120.400 0.021 0.000 2.317 114 D HA 0.315 4.955 4.640 -0.000 0.000 0.252 114 D C -0.179 176.140 176.300 0.032 0.000 1.174 114 D CA 0.205 54.222 54.000 0.028 0.000 0.866 114 D CB 1.147 41.964 40.800 0.029 0.000 1.127 114 D HN 0.384 nan 8.370 nan 0.000 0.467 115 L N 2.898 124.144 121.223 0.038 0.000 3.366 115 L HA 0.118 4.458 4.340 -0.000 0.000 0.304 115 L C 1.698 178.601 176.870 0.055 0.000 1.292 115 L CA -0.245 54.619 54.840 0.041 0.000 1.012 115 L CB 0.409 42.487 42.059 0.032 0.000 1.414 115 L HN 0.202 nan 8.230 nan 0.000 0.603 116 S N 1.107 116.845 115.700 0.064 0.000 2.419 116 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 116 S C 1.888 176.542 174.600 0.090 0.000 1.019 116 S CA 1.594 59.843 58.200 0.083 0.000 0.982 116 S CB 0.094 63.350 63.200 0.094 0.000 0.789 116 S HN 0.570 nan 8.310 nan 0.000 0.490 117 A N 0.748 123.617 122.820 0.083 0.000 2.348 117 A HA 0.284 4.604 4.320 -0.000 0.000 0.224 117 A C 1.601 179.227 177.584 0.070 0.000 1.227 117 A CA 0.066 52.153 52.037 0.084 0.000 0.885 117 A CB -0.330 18.721 19.000 0.086 0.000 0.933 117 A HN 0.417 nan 8.150 nan 0.000 0.506 118 N N 0.225 118.964 118.700 0.064 0.000 2.244 118 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 118 N C 0.542 176.096 175.510 0.074 0.000 1.016 118 N CA 0.967 54.054 53.050 0.062 0.000 0.866 118 N CB 0.050 38.566 38.487 0.049 0.000 0.980 118 N HN 0.469 nan 8.380 nan 0.000 0.430 119 R N -0.825 119.718 120.500 0.073 0.000 2.771 119 R HA 0.391 4.731 4.340 -0.000 0.000 0.274 119 R C -0.689 175.655 176.300 0.073 0.000 0.987 119 R CA -0.787 55.361 56.100 0.080 0.000 0.908 119 R CB 1.899 32.244 30.300 0.074 0.000 1.213 119 R HN 0.096 nan 8.270 nan 0.000 0.468 120 S N -0.004 115.741 115.700 0.074 0.000 2.707 120 S HA 0.650 5.120 4.470 -0.000 0.000 0.276 120 S C -0.213 174.421 174.600 0.057 0.000 1.179 120 S CA -0.671 57.559 58.200 0.050 0.000 0.992 120 S CB 1.495 64.724 63.200 0.047 0.000 1.030 120 S HN 0.226 nan 8.310 nan 0.000 0.554 121 V N 1.419 121.354 119.914 0.035 0.000 2.482 121 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 121 V C -0.871 175.241 176.094 0.030 0.000 1.026 121 V CA -0.559 61.773 62.300 0.054 0.000 0.856 121 V CB 0.977 32.836 31.823 0.059 0.000 1.001 121 V HN 0.811 nan 8.190 nan 0.000 0.424 122 L N 4.249 125.500 121.223 0.047 0.000 2.341 122 L HA 0.638 4.978 4.340 -0.000 0.000 0.278 122 L C -0.242 176.652 176.870 0.040 0.000 1.005 122 L CA -0.430 54.430 54.840 0.033 0.000 0.818 122 L CB 2.014 44.098 42.059 0.042 0.000 1.259 122 L HN 0.638 nan 8.230 nan 0.000 0.418 123 Q N 3.473 123.284 119.800 0.019 0.000 2.347 123 Q HA 0.455 4.795 4.340 -0.000 0.000 0.262 123 Q C -1.640 174.378 176.000 0.030 0.000 0.980 123 Q CA -0.828 54.984 55.803 0.015 0.000 0.867 123 Q CB 1.906 30.633 28.738 -0.019 0.000 1.242 123 Q HN 0.516 nan 8.270 nan 0.000 0.453 124 L N 4.118 125.383 121.223 0.070 0.000 2.287 124 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 124 L C -1.167 175.767 176.870 0.107 0.000 1.022 124 L CA 0.144 55.026 54.840 0.069 0.000 0.814 124 L CB 1.623 43.715 42.059 0.055 0.000 1.217 124 L HN 0.767 nan 8.230 nan 0.000 0.420 125 E N 3.487 123.719 120.200 0.052 0.000 2.356 125 E HA 0.759 5.109 4.350 -0.000 0.000 0.275 125 E C -0.988 175.616 176.600 0.007 0.000 0.904 125 E CA -0.465 55.961 56.400 0.043 0.000 0.757 125 E CB 1.955 31.655 29.700 -0.000 0.000 1.232 125 E HN 0.917 nan 8.360 nan 0.000 0.442 126 G N 2.920 111.721 108.800 0.001 0.000 2.326 126 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.413 126 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.413 126 G C -2.654 172.217 174.900 -0.048 0.000 1.444 126 G CA -0.656 44.425 45.100 -0.032 0.000 1.002 126 G HN 0.408 nan 8.290 nan 0.000 0.649 127 P HA 0.010 nan 4.420 nan 0.000 0.220 127 P C 1.491 178.707 177.300 -0.141 0.000 1.144 127 P CA 2.326 65.379 63.100 -0.078 0.000 0.800 127 P CB 0.285 31.944 31.700 -0.068 0.000 0.772 128 A N -1.452 121.226 122.820 -0.237 0.000 2.465 128 A HA 0.528 4.848 4.320 -0.000 0.000 0.255 128 A C 1.943 179.276 177.584 -0.419 0.000 1.274 128 A CA 0.501 52.256 52.037 -0.470 0.000 0.920 128 A CB -0.704 17.765 19.000 -0.885 0.000 1.033 128 A HN 0.104 nan 8.150 nan 0.000 0.516 129 A N 0.458 123.158 122.820 -0.199 0.000 1.883 129 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 129 A C 2.405 179.834 177.584 -0.257 0.000 1.186 129 A CA 2.095 54.045 52.037 -0.145 0.000 0.624 129 A CB -0.840 18.205 19.000 0.075 0.000 0.822 129 A HN 1.111 nan 8.150 nan 0.000 0.444 130 A N -0.447 122.259 122.820 -0.191 0.000 1.930 130 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 130 A C 2.078 179.552 177.584 -0.184 0.000 1.175 130 A CA 1.321 53.207 52.037 -0.252 0.000 0.627 130 A CB -0.558 18.399 19.000 -0.071 0.000 0.815 130 A HN 0.484 nan 8.150 nan 0.000 0.443 131 L N -0.565 120.548 121.223 -0.183 0.000 2.275 131 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 131 L C 2.310 179.209 176.870 0.047 0.000 1.119 131 L CA 0.610 55.399 54.840 -0.085 0.000 0.790 131 L CB -0.505 41.426 42.059 -0.214 0.000 0.919 131 L HN 0.245 nan 8.230 nan 0.000 0.443 132 V N -0.033 119.844 119.914 -0.063 0.000 2.331 132 V HA -0.197 3.923 4.120 -0.000 0.000 0.242 132 V C 2.331 178.506 176.094 0.135 0.000 1.034 132 V CA 1.234 63.587 62.300 0.088 0.000 1.027 132 V CB -0.193 31.637 31.823 0.012 0.000 0.667 132 V HN 0.293 nan 8.190 nan 0.000 0.457 133 L N 0.747 121.951 121.223 -0.032 0.000 2.079 133 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 133 L C 2.690 179.555 176.870 -0.008 0.000 1.081 133 L CA 1.986 56.784 54.840 -0.070 0.000 0.752 133 L CB -0.791 41.007 42.059 -0.434 0.000 0.896 133 L HN 0.433 nan 8.230 nan 0.000 0.433 134 R N 0.863 121.351 120.500 -0.019 0.000 2.341 134 R HA -0.155 4.185 4.340 -0.000 0.000 0.213 134 R C 1.627 177.990 176.300 0.105 0.000 1.082 134 R CA 1.057 57.171 56.100 0.022 0.000 1.017 134 R CB -0.406 29.908 30.300 0.024 0.000 0.860 134 R HN 0.320 nan 8.270 nan 0.000 0.473 135 K N 0.660 121.193 120.400 0.223 0.000 2.486 135 K HA 0.005 4.325 4.320 -0.000 0.000 0.194 135 K C 0.875 177.699 176.600 0.373 0.000 1.033 135 K CA 1.144 57.623 56.287 0.320 0.000 1.004 135 K CB 0.388 33.101 32.500 0.356 0.000 0.798 135 K HN 0.470 nan 8.250 nan 0.000 0.495 136 S N -2.160 113.634 115.700 0.158 0.000 2.475 136 S HA 0.030 4.500 4.470 -0.000 0.000 0.270 136 S C 0.041 174.553 174.600 -0.146 0.000 1.026 136 S CA -0.722 57.431 58.200 -0.079 0.000 1.437 136 S CB -0.191 62.710 63.200 -0.499 0.000 1.215 136 S HN 0.190 nan 8.310 nan 0.000 0.648 137 C N 5.507 124.741 119.300 -0.111 0.000 2.394 137 C HA 0.645 5.105 4.460 -0.000 0.000 0.362 137 C C -0.739 174.231 174.990 -0.033 0.000 1.268 137 C CA -1.488 57.472 59.018 -0.098 0.000 1.828 137 C CB 0.981 28.646 27.740 -0.125 0.000 2.442 137 C HN 0.495 nan 8.230 nan 0.000 0.549 138 P HA 0.065 nan 4.420 nan 0.000 0.229 138 P C 0.445 177.773 177.300 0.046 0.000 1.160 138 P CA 0.601 63.709 63.100 0.014 0.000 0.777 138 P CB 0.057 31.762 31.700 0.007 0.000 0.814 139 A N 0.980 123.842 122.820 0.070 0.000 2.366 139 A HA 0.140 4.460 4.320 -0.000 0.000 0.249 139 A C 0.096 177.773 177.584 0.155 0.000 1.084 139 A CA -0.146 51.974 52.037 0.139 0.000 0.794 139 A CB -0.286 18.860 19.000 0.244 0.000 1.034 139 A HN -0.021 nan 8.150 nan 0.000 0.491 140 D N 1.275 121.795 120.400 0.200 0.000 2.365 140 D HA 0.302 4.942 4.640 -0.000 0.000 0.237 140 D C 0.519 177.023 176.300 0.340 0.000 1.190 140 D CA 0.027 54.152 54.000 0.209 0.000 0.867 140 D CB 0.225 41.125 40.800 0.166 0.000 1.050 140 D HN 0.376 nan 8.370 nan 0.000 0.491 141 L N 3.138 124.514 121.223 0.254 0.000 2.592 141 L HA 0.082 4.422 4.340 -0.000 0.000 0.227 141 L C 1.358 178.411 176.870 0.306 0.000 1.127 141 L CA -0.275 54.718 54.840 0.255 0.000 0.884 141 L CB -0.397 41.638 42.059 -0.039 0.000 1.065 141 L HN 0.473 nan 8.230 nan 0.000 0.457 142 H N 3.588 122.774 119.070 0.194 0.000 2.972 142 H HA 0.000 4.556 4.556 -0.000 0.000 0.343 142 H C -1.452 173.987 175.328 0.185 0.000 1.054 142 H CA -0.959 55.182 56.048 0.155 0.000 1.412 142 H CB 1.475 31.304 29.762 0.112 0.000 1.385 142 H HN -0.057 nan 8.280 nan 0.000 0.600 143 P HA -0.138 nan 4.420 nan 0.000 0.221 143 P C 1.010 178.443 177.300 0.222 0.000 1.145 143 P CA 1.224 64.374 63.100 0.083 0.000 0.795 143 P CB 0.143 31.805 31.700 -0.063 0.000 0.775 144 R N -0.573 120.205 120.500 0.464 0.000 2.236 144 R HA 0.003 4.343 4.340 -0.000 0.000 0.208 144 R C 1.850 178.262 176.300 0.185 0.000 1.036 144 R CA 0.757 57.028 56.100 0.284 0.000 1.001 144 R CB 0.079 30.508 30.300 0.215 0.000 0.896 144 R HN 0.213 nan 8.270 nan 0.000 0.464 145 E N -0.963 119.377 120.200 0.235 0.000 2.332 145 E HA 0.061 4.411 4.350 -0.000 0.000 0.202 145 E C -0.286 176.415 176.600 0.169 0.000 0.877 145 E CA 0.224 56.719 56.400 0.159 0.000 0.979 145 E CB 0.334 30.125 29.700 0.152 0.000 0.969 145 E HN 0.095 nan 8.360 nan 0.000 0.495 146 F N 2.209 122.243 119.950 0.141 0.000 2.291 146 F HA 0.458 4.985 4.527 -0.000 0.000 0.368 146 F C 0.766 176.610 175.800 0.073 0.000 1.085 146 F CA -0.731 57.353 58.000 0.140 0.000 1.165 146 F CB 0.751 39.906 39.000 0.259 0.000 1.429 146 F HN -0.135 nan 8.300 nan 0.000 0.503 147 G N 3.328 112.262 108.800 0.223 0.000 2.606 147 G HA2 0.343 4.303 3.960 -0.000 0.000 0.252 147 G HA3 0.343 4.303 3.960 -0.000 0.000 0.252 147 G C -0.482 174.505 174.900 0.145 0.000 1.206 147 G CA -0.604 44.582 45.100 0.144 0.000 0.861 147 G HN 0.391 nan 8.290 nan 0.000 0.561 148 V N 1.652 121.592 119.914 0.042 0.000 2.740 148 V HA 0.059 4.179 4.120 -0.000 0.000 0.303 148 V C 1.036 177.168 176.094 0.064 0.000 1.054 148 V CA 0.532 62.823 62.300 -0.014 0.000 1.106 148 V CB 0.909 32.699 31.823 -0.056 0.000 0.957 148 V HN 1.025 nan 8.190 nan 0.000 0.486 149 N N 2.720 121.488 118.700 0.114 0.000 2.756 149 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 149 N C -0.507 175.173 175.510 0.284 0.000 1.062 149 N CA 0.583 53.806 53.050 0.288 0.000 0.696 149 N CB -0.481 38.120 38.487 0.190 0.000 0.946 149 N HN 0.679 nan 8.380 nan 0.000 0.548 150 R N -0.148 120.562 120.500 0.351 0.000 2.686 150 R HA 0.887 5.227 4.340 -0.000 0.000 0.283 150 R C -0.756 175.772 176.300 0.380 0.000 0.978 150 R CA -0.296 55.922 56.100 0.197 0.000 0.897 150 R CB 1.826 32.127 30.300 0.001 0.000 1.192 150 R HN 0.253 nan 8.270 nan 0.000 0.457 151 A N 3.021 125.925 122.820 0.139 0.000 2.486 151 A HA 0.807 5.127 4.320 -0.000 0.000 0.300 151 A C -0.675 176.998 177.584 0.149 0.000 1.048 151 A CA -0.763 51.405 52.037 0.218 0.000 0.696 151 A CB 1.338 20.271 19.000 -0.111 0.000 1.278 151 A HN 0.730 nan 8.150 nan 0.000 0.405 152 I N -1.274 119.447 120.570 0.253 0.000 3.095 152 I HA 0.801 4.971 4.170 -0.000 0.000 0.310 152 I C -0.039 176.188 176.117 0.184 0.000 1.196 152 I CA -0.822 60.589 61.300 0.185 0.000 0.985 152 I CB 2.346 40.429 38.000 0.139 0.000 1.250 152 I HN 0.590 nan 8.210 nan 0.000 0.446 153 T N 0.301 114.938 114.554 0.138 0.000 2.869 153 T HA 0.619 4.969 4.350 -0.000 0.000 0.295 153 T C -0.087 174.665 174.700 0.087 0.000 0.987 153 T CA -0.218 61.935 62.100 0.088 0.000 1.109 153 T CB 1.486 70.385 68.868 0.052 0.000 0.932 153 T HN 0.961 nan 8.240 nan 0.000 0.518 154 T N 0.548 115.137 114.554 0.058 0.000 2.647 154 T HA 0.568 4.917 4.350 -0.000 0.000 0.302 154 T C -1.488 173.201 174.700 -0.018 0.000 1.389 154 T CA -0.596 61.528 62.100 0.040 0.000 1.037 154 T CB 1.265 70.185 68.868 0.088 0.000 1.755 154 T HN 0.862 nan 8.240 nan 0.000 0.467 155 S N 0.825 116.498 115.700 -0.045 0.000 2.542 155 S HA 0.869 5.339 4.470 -0.000 0.000 0.293 155 S C -1.830 172.675 174.600 -0.160 0.000 1.089 155 S CA -0.669 57.469 58.200 -0.104 0.000 0.961 155 S CB 1.007 64.147 63.200 -0.101 0.000 1.062 155 S HN 0.638 nan 8.310 nan 0.000 0.483 156 L N 3.407 124.492 121.223 -0.230 0.000 2.588 156 L HA 0.560 4.900 4.340 -0.000 0.000 0.263 156 L C 0.101 176.672 176.870 -0.499 0.000 0.935 156 L CA 0.312 54.919 54.840 -0.387 0.000 0.891 156 L CB 1.323 43.215 42.059 -0.277 0.000 1.318 156 L HN 1.269 nan 8.230 nan 0.000 0.409 157 A N 4.071 126.313 122.820 -0.963 0.000 2.872 157 A HA -0.227 4.093 4.320 -0.000 0.000 0.273 157 A C 0.851 178.285 177.584 -0.250 0.000 1.442 157 A CA 1.225 52.706 52.037 -0.928 0.000 0.801 157 A CB -1.955 16.769 19.000 -0.460 0.000 1.031 157 A HN 1.148 nan 8.150 nan 0.000 0.582 158 N N -2.718 115.824 118.700 -0.262 0.000 2.800 158 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 158 N C 0.061 175.486 175.510 -0.142 0.000 1.078 158 N CA 2.035 55.006 53.050 -0.132 0.000 0.804 158 N CB -1.999 36.463 38.487 -0.040 0.000 1.135 158 N HN 1.792 nan 8.380 nan 0.000 0.565 159 I N -4.356 116.103 120.570 -0.185 0.000 2.934 159 I HA 0.692 4.861 4.170 -0.000 0.000 0.306 159 I C -2.800 173.174 176.117 -0.238 0.000 1.110 159 I CA -2.520 58.625 61.300 -0.258 0.000 1.019 159 I CB 2.541 40.320 38.000 -0.369 0.000 1.227 159 I HN -0.364 nan 8.210 nan 0.000 0.434 160 P HA 0.254 nan 4.420 nan 0.000 0.271 160 P C -0.788 176.412 177.300 -0.167 0.000 1.220 160 P CA -0.083 62.904 63.100 -0.188 0.000 0.768 160 P CB 0.996 32.580 31.700 -0.193 0.000 0.848 161 V N 1.401 121.262 119.914 -0.089 0.000 3.188 161 V HA 0.540 4.660 4.120 -0.000 0.000 0.305 161 V C -1.413 174.694 176.094 0.022 0.000 1.232 161 V CA -1.137 61.140 62.300 -0.037 0.000 1.043 161 V CB 1.928 33.733 31.823 -0.031 0.000 1.068 161 V HN 0.156 nan 8.190 nan 0.000 0.439 162 L N 2.557 123.820 121.223 0.066 0.000 2.282 162 L HA 0.620 4.960 4.340 -0.000 0.000 0.288 162 L C -0.834 176.152 176.870 0.194 0.000 1.033 162 L CA -0.599 54.314 54.840 0.121 0.000 0.807 162 L CB 1.544 43.671 42.059 0.114 0.000 1.209 162 L HN 0.620 nan 8.230 nan 0.000 0.423 163 L N 4.147 125.527 121.223 0.263 0.000 2.313 163 L HA 0.542 4.882 4.340 -0.000 0.000 0.283 163 L C -1.400 175.812 176.870 0.570 0.000 1.013 163 L CA -0.077 54.979 54.840 0.360 0.000 0.816 163 L CB 1.400 43.635 42.059 0.293 0.000 1.236 163 L HN 0.550 nan 8.230 nan 0.000 0.419 164 W N 6.781 128.276 121.300 0.325 0.000 2.647 164 W HA 0.474 5.134 4.660 -0.000 0.000 0.328 164 W C -0.833 175.769 176.519 0.139 0.000 1.018 164 W CA -1.221 56.285 57.345 0.268 0.000 1.245 164 W CB 0.997 30.558 29.460 0.169 0.000 1.356 164 W HN 0.616 nan 8.180 nan 0.000 0.443 165 R N 3.709 124.347 120.500 0.230 0.000 2.210 165 R HA 0.215 4.555 4.340 -0.000 0.000 0.338 165 R C 1.115 177.169 176.300 -0.410 0.000 1.062 165 R CA 0.820 56.547 56.100 -0.622 0.000 0.902 165 R CB 0.817 30.505 30.300 -1.020 0.000 1.050 165 R HN 0.608 nan 8.270 nan 0.000 0.461 166 T N 0.072 114.252 114.554 -0.623 0.000 3.037 166 T HA 0.273 4.623 4.350 -0.000 0.000 0.251 166 T C 0.772 175.265 174.700 -0.345 0.000 1.079 166 T CA 0.289 62.054 62.100 -0.559 0.000 1.067 166 T CB 0.660 69.086 68.868 -0.736 0.000 0.948 166 T HN 0.537 nan 8.240 nan 0.000 0.496 167 G N -0.271 108.301 108.800 -0.380 0.000 2.687 167 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 167 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 167 G C 0.059 174.786 174.900 -0.289 0.000 1.420 167 G CA -0.226 44.715 45.100 -0.265 0.000 0.796 167 G HN 0.016 nan 8.290 nan 0.000 0.485 168 E N -1.178 118.913 120.200 -0.182 0.000 2.108 168 E HA -0.248 4.102 4.350 -0.000 0.000 0.203 168 E C 0.871 177.374 176.600 -0.163 0.000 1.022 168 E CA 1.868 58.182 56.400 -0.143 0.000 0.823 168 E CB 0.158 29.806 29.700 -0.087 0.000 0.744 168 E HN 0.241 nan 8.360 nan 0.000 0.456 169 Q N 0.039 119.746 119.800 -0.154 0.000 2.409 169 Q HA 0.247 4.587 4.340 -0.000 0.000 0.345 169 Q C -1.839 174.121 176.000 -0.066 0.000 0.847 169 Q CA -0.152 55.612 55.803 -0.065 0.000 1.092 169 Q CB 1.369 30.118 28.738 0.017 0.000 1.377 169 Q HN -0.053 nan 8.270 nan 0.000 0.399 170 S N 0.291 115.817 115.700 -0.290 0.000 2.561 170 S HA 0.737 5.207 4.470 -0.000 0.000 0.303 170 S C -1.323 173.043 174.600 -0.391 0.000 1.110 170 S CA -0.556 57.521 58.200 -0.205 0.000 1.034 170 S CB 0.759 63.830 63.200 -0.214 0.000 1.010 170 S HN 0.311 nan 8.310 nan 0.000 0.482 171 W N 1.494 122.704 121.300 -0.151 0.000 2.950 171 W HA 0.609 5.268 4.660 -0.000 0.000 0.340 171 W C 0.019 176.466 176.519 -0.120 0.000 1.139 171 W CA -0.904 56.355 57.345 -0.143 0.000 1.188 171 W CB 1.130 30.522 29.460 -0.114 0.000 1.426 171 W HN 0.284 nan 8.180 nan 0.000 0.531 172 R N 2.285 122.883 120.500 0.163 0.000 2.437 172 R HA 0.637 4.977 4.340 -0.000 0.000 0.310 172 R C -1.051 175.391 176.300 0.238 0.000 0.955 172 R CA -0.926 55.255 56.100 0.135 0.000 0.851 172 R CB 1.691 32.028 30.300 0.061 0.000 1.161 172 R HN 0.459 nan 8.270 nan 0.000 0.446 173 I N 4.460 125.130 120.570 0.168 0.000 2.362 173 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 173 I C -0.733 175.460 176.117 0.127 0.000 0.994 173 I CA -0.859 60.526 61.300 0.143 0.000 1.158 173 I CB 1.543 39.597 38.000 0.090 0.000 1.315 173 I HN 0.288 nan 8.210 nan 0.000 0.451 174 L N 9.038 130.339 121.223 0.130 0.000 2.408 174 L HA 0.465 4.805 4.340 -0.000 0.000 0.257 174 L C -2.352 174.562 176.870 0.073 0.000 1.053 174 L CA -1.220 53.686 54.840 0.110 0.000 0.922 174 L CB 0.829 42.968 42.059 0.133 0.000 1.261 174 L HN 0.335 nan 8.230 nan 0.000 0.458 175 P HA 0.358 nan 4.420 nan 0.000 0.285 175 P C -0.534 176.824 177.300 0.096 0.000 1.269 175 P CA -0.885 62.244 63.100 0.048 0.000 0.844 175 P CB 1.212 32.959 31.700 0.078 0.000 1.094 176 R N 0.627 121.193 120.500 0.109 0.000 2.623 176 R HA 0.197 4.537 4.340 -0.000 0.000 0.271 176 R C 1.756 178.211 176.300 0.259 0.000 1.043 176 R CA 0.165 56.381 56.100 0.195 0.000 1.083 176 R CB -0.056 30.400 30.300 0.260 0.000 0.974 176 R HN 0.523 nan 8.270 nan 0.000 0.436 177 A N 2.244 125.161 122.820 0.162 0.000 1.893 177 A HA -0.331 3.989 4.320 -0.000 0.000 0.222 177 A C 2.121 179.764 177.584 0.098 0.000 1.309 177 A CA 2.715 54.821 52.037 0.115 0.000 0.681 177 A CB -1.231 17.815 19.000 0.077 0.000 0.842 177 A HN 0.897 nan 8.150 nan 0.000 0.468 178 S N -1.408 114.314 115.700 0.037 0.000 2.465 178 S HA -0.107 4.363 4.470 -0.000 0.000 0.241 178 S C 1.291 175.780 174.600 -0.184 0.000 1.000 178 S CA 1.525 59.656 58.200 -0.115 0.000 0.964 178 S CB -0.708 62.338 63.200 -0.256 0.000 0.763 178 S HN 0.420 nan 8.310 nan 0.000 0.512 179 F N 1.934 121.907 119.950 0.038 0.000 2.732 179 F HA 0.259 4.786 4.527 -0.000 0.000 0.303 179 F C 2.307 178.161 175.800 0.090 0.000 1.110 179 F CA 0.094 58.125 58.000 0.051 0.000 1.355 179 F CB -0.585 38.424 39.000 0.015 0.000 1.081 179 F HN 0.136 nan 8.300 nan 0.000 0.565 180 T N -0.439 114.234 114.554 0.198 0.000 2.674 180 T HA -0.251 4.099 4.350 -0.000 0.000 0.265 180 T C 1.946 176.691 174.700 0.075 0.000 1.039 180 T CA 1.752 63.931 62.100 0.132 0.000 1.150 180 T CB -0.187 68.737 68.868 0.093 0.000 0.864 180 T HN 0.365 nan 8.240 nan 0.000 0.427 181 E N 0.077 120.312 120.200 0.058 0.000 2.077 181 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 181 E C 2.187 178.723 176.600 -0.107 0.000 0.989 181 E CA 1.013 57.358 56.400 -0.092 0.000 0.800 181 E CB -0.142 29.578 29.700 0.032 0.000 0.746 181 E HN 0.588 nan 8.360 nan 0.000 0.452 182 H N -0.017 119.090 119.070 0.061 0.000 2.321 182 H HA -0.092 4.464 4.556 0.000 0.000 0.300 182 H C 1.770 177.213 175.328 0.191 0.000 1.087 182 H CA 2.048 58.204 56.048 0.180 0.000 1.319 182 H CB -0.099 29.792 29.762 0.215 0.000 1.379 182 H HN 0.172 nan 8.280 nan 0.000 0.501 183 T N 0.800 115.510 114.554 0.260 0.000 2.788 183 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 183 T C 2.383 177.162 174.700 0.132 0.000 1.044 183 T CA 1.250 63.469 62.100 0.200 0.000 1.139 183 T CB -0.399 68.578 68.868 0.183 0.000 0.867 183 T HN 0.136 nan 8.240 nan 0.000 0.454 184 V N 1.214 121.141 119.914 0.022 0.000 2.358 184 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 184 V C 2.497 178.591 176.094 -0.001 0.000 1.047 184 V CA 1.557 63.836 62.300 -0.034 0.000 1.035 184 V CB -0.655 31.070 31.823 -0.163 0.000 0.658 184 V HN 0.522 nan 8.190 nan 0.000 0.452 185 H N -1.861 117.216 119.070 0.013 0.000 2.319 185 H HA -0.234 4.322 4.556 -0.000 0.000 0.299 185 H C 1.950 177.250 175.328 -0.046 0.000 1.092 185 H CA 1.956 57.988 56.048 -0.027 0.000 1.302 185 H CB -0.537 29.204 29.762 -0.034 0.000 1.373 185 H HN 0.627 nan 8.280 nan 0.000 0.497 186 W N 1.486 122.759 121.300 -0.046 0.000 2.333 186 W HA -0.194 4.466 4.660 -0.000 0.000 0.316 186 W C 2.345 178.846 176.519 -0.031 0.000 1.215 186 W CA 1.453 58.749 57.345 -0.081 0.000 1.278 186 W CB -0.646 28.726 29.460 -0.145 0.000 1.154 186 W HN 0.060 nan 8.180 nan 0.000 0.486 187 L N 0.079 121.429 121.223 0.210 0.000 2.012 187 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 187 L C 2.464 179.277 176.870 -0.095 0.000 1.073 187 L CA 1.781 56.672 54.840 0.084 0.000 0.748 187 L CB -0.958 41.201 42.059 0.167 0.000 0.891 187 L HN 0.035 nan 8.230 nan 0.000 0.431 188 I N -0.120 120.420 120.570 -0.049 0.000 2.208 188 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 188 I C 2.208 178.248 176.117 -0.127 0.000 1.097 188 I CA 1.753 63.019 61.300 -0.055 0.000 1.363 188 I CB -0.383 37.615 38.000 -0.003 0.000 1.051 188 I HN 0.352 nan 8.210 nan 0.000 0.413 189 D N 1.013 121.290 120.400 -0.204 0.000 2.117 189 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 189 D C 2.142 178.228 176.300 -0.356 0.000 0.987 189 D CA 1.380 55.219 54.000 -0.270 0.000 0.829 189 D CB 0.085 40.695 40.800 -0.317 0.000 0.961 189 D HN 0.291 nan 8.370 nan 0.000 0.460 190 A N -0.328 122.172 122.820 -0.533 0.000 2.067 190 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 190 A C 2.186 179.676 177.584 -0.157 0.000 1.158 190 A CA 1.052 52.786 52.037 -0.505 0.000 0.661 190 A CB -0.530 17.950 19.000 -0.867 0.000 0.801 190 A HN 0.334 nan 8.150 nan 0.000 0.452 191 M N 0.061 119.615 119.600 -0.076 0.000 2.388 191 M HA -0.090 4.390 4.480 -0.000 0.000 0.265 191 M C 2.396 178.724 176.300 0.048 0.000 1.088 191 M CA 1.216 56.586 55.300 0.116 0.000 1.134 191 M CB -0.217 32.418 32.600 0.058 0.000 1.384 191 M HN 0.598 nan 8.290 nan 0.000 0.447 192 S N 0.801 116.446 115.700 -0.092 0.000 2.380 192 S HA -0.291 4.179 4.470 -0.000 0.000 0.229 192 S C 1.738 176.223 174.600 -0.193 0.000 1.043 192 S CA 1.894 60.023 58.200 -0.118 0.000 1.038 192 S CB -0.826 62.294 63.200 -0.134 0.000 0.872 192 S HN 0.640 nan 8.310 nan 0.000 0.456 193 E N 0.963 120.939 120.200 -0.373 0.000 2.114 193 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 193 E C 1.470 177.754 176.600 -0.527 0.000 1.008 193 E CA 1.648 57.724 56.400 -0.540 0.000 0.810 193 E CB -0.385 28.807 29.700 -0.847 0.000 0.739 193 E HN 0.766 nan 8.360 nan 0.000 0.456 194 F N 0.625 120.541 119.950 -0.056 0.000 2.661 194 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 194 F C 2.507 178.286 175.800 -0.035 0.000 1.137 194 F CA 0.715 58.691 58.000 -0.042 0.000 1.454 194 F CB 0.054 39.030 39.000 -0.040 0.000 1.103 194 F HN 0.069 nan 8.300 nan 0.000 0.577 195 S N -0.642 115.091 115.700 0.056 0.000 2.558 195 S HA 0.453 4.923 4.470 -0.000 0.000 0.217 195 S C 0.821 175.419 174.600 -0.003 0.000 0.975 195 S CA -0.038 58.180 58.200 0.031 0.000 0.912 195 S CB -0.353 62.854 63.200 0.012 0.000 0.776 195 S HN 0.125 nan 8.310 nan 0.000 0.526 196 A N 1.203 124.003 122.820 -0.033 0.000 2.269 196 A HA 0.885 5.205 4.320 -0.000 0.000 0.327 196 A C 0.353 177.920 177.584 -0.028 0.000 1.112 196 A CA -0.456 51.555 52.037 -0.042 0.000 0.865 196 A CB 0.522 19.477 19.000 -0.074 0.000 1.227 196 A HN 0.727 nan 8.150 nan 0.000 0.498 197 A N 0.193 122.998 122.820 -0.025 0.000 2.386 197 A HA 0.467 4.787 4.320 -0.000 0.000 0.248 197 A C 0.273 177.843 177.584 -0.022 0.000 1.082 197 A CA -0.209 51.819 52.037 -0.015 0.000 0.789 197 A CB -0.190 18.802 19.000 -0.014 0.000 1.025 197 A HN 0.821 nan 8.150 nan 0.000 0.490 198 E N -0.051 120.143 120.200 -0.009 0.000 2.408 198 E HA 0.298 4.648 4.350 -0.000 0.000 0.259 198 E C 0.793 177.383 176.600 -0.017 0.000 1.110 198 E CA -0.212 56.182 56.400 -0.011 0.000 0.929 198 E CB 0.625 30.330 29.700 0.008 0.000 0.971 198 E HN 0.599 nan 8.360 nan 0.000 0.438 199 V N -0.077 119.825 119.914 -0.021 0.000 3.857 199 V HA 0.527 4.647 4.120 -0.000 0.000 0.275 199 V C 0.640 176.727 176.094 -0.011 0.000 0.992 199 V CA -0.304 61.984 62.300 -0.020 0.000 0.998 199 V CB -0.446 31.363 31.823 -0.023 0.000 1.234 199 V HN 1.041 nan 8.190 nan 0.000 0.438 200 A N 0.000 122.814 122.820 -0.011 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 200 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486