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 2p68_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIKLQGKVS LVTGSTRGIG RAIAEKLASA GSTVIITGTS GERAKAVAEE DATA SEQUENCE IANKYGVKAH GVEMNLLSEE SINKAFEEIY NLVDGIDILV NNAGITRDKL DATA SEQUENCE FLRMSLLDWE EVLKVNLTGT FLVTQNSLRK MIKQRWGRIV NISSVVGFTG DATA SEQUENCE NVGQVNYSTT KAGLIGFTKS LAKELAPRNV LVNAVAPGFI ETDMTAVLSE DATA SEQUENCE EIKQKYKEQI PLGRFGSPEE VANVVLFLCS ELASYITGEV IHVNGGMF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 E N 2.213 122.431 120.200 0.030 0.000 2.244 2 E HA 0.767 5.117 4.350 -0.001 0.000 0.266 2 E C -1.156 175.467 176.600 0.038 0.000 0.914 2 E CA -0.946 55.473 56.400 0.032 0.000 0.794 2 E CB 2.736 32.450 29.700 0.024 0.000 1.210 2 E HN 0.467 nan 8.360 nan 0.000 0.414 3 I N 2.023 122.618 120.570 0.042 0.000 2.328 3 I HA 0.303 4.472 4.170 -0.001 0.000 0.287 3 I C -0.276 175.858 176.117 0.029 0.000 1.012 3 I CA -0.632 60.696 61.300 0.046 0.000 1.195 3 I CB 1.150 39.190 38.000 0.066 0.000 1.350 3 I HN 0.469 nan 8.210 nan 0.000 0.464 4 K N 6.585 126.995 120.400 0.017 0.000 2.324 4 K HA 0.597 4.916 4.320 -0.001 0.000 0.253 4 K C -0.383 176.209 176.600 -0.014 0.000 0.932 4 K CA -0.549 55.738 56.287 -0.000 0.000 0.799 4 K CB 1.497 33.992 32.500 -0.008 0.000 1.154 4 K HN 0.600 nan 8.250 nan 0.000 0.425 5 L N 3.429 124.641 121.223 -0.019 0.000 3.122 5 L HA 0.222 4.561 4.340 -0.001 0.000 0.274 5 L C -0.071 176.771 176.870 -0.046 0.000 1.222 5 L CA -0.391 54.429 54.840 -0.033 0.000 1.028 5 L CB 0.813 42.868 42.059 -0.006 0.000 1.386 5 L HN 0.586 nan 8.230 nan 0.000 0.578 6 Q N 0.736 120.511 119.800 -0.041 0.000 2.283 6 Q HA 0.160 4.500 4.340 -0.001 0.000 0.301 6 Q C 1.297 177.263 176.000 -0.057 0.000 1.063 6 Q CA 1.178 56.957 55.803 -0.039 0.000 0.952 6 Q CB 0.522 29.242 28.738 -0.030 0.000 1.166 6 Q HN 0.461 nan 8.270 nan 0.000 0.381 7 G N 1.879 110.652 108.800 -0.046 0.000 2.217 7 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.246 7 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.246 7 G C 0.005 174.869 174.900 -0.059 0.000 0.990 7 G CA -0.235 44.833 45.100 -0.053 0.000 0.627 7 G HN 0.416 nan 8.290 nan 0.000 0.522 8 K N 0.254 120.617 120.400 -0.062 0.000 2.087 8 K HA 0.682 5.001 4.320 -0.001 0.000 0.255 8 K C -0.190 176.410 176.600 0.000 0.000 0.988 8 K CA -0.541 55.721 56.287 -0.042 0.000 0.915 8 K CB 2.369 34.842 32.500 -0.045 0.000 1.043 8 K HN 0.141 nan 8.250 nan 0.000 0.457 9 V N 1.665 121.597 119.914 0.030 0.000 2.444 9 V HA 0.223 4.343 4.120 -0.001 0.000 0.294 9 V C -0.503 175.619 176.094 0.046 0.000 1.022 9 V CA -0.655 61.664 62.300 0.033 0.000 0.850 9 V CB 1.751 33.593 31.823 0.032 0.000 0.992 9 V HN 0.686 nan 8.190 nan 0.000 0.426 10 S N 5.432 121.149 115.700 0.028 0.000 2.454 10 S HA 0.689 5.159 4.470 -0.001 0.000 0.306 10 S C -0.693 173.910 174.600 0.005 0.000 1.100 10 S CA -0.443 57.774 58.200 0.029 0.000 1.087 10 S CB 1.584 64.796 63.200 0.020 0.000 1.019 10 S HN 0.592 nan 8.310 nan 0.000 0.480 11 L N 4.638 125.866 121.223 0.008 0.000 2.296 11 L HA 0.710 5.049 4.340 -0.001 0.000 0.286 11 L C -1.241 175.626 176.870 -0.004 0.000 1.023 11 L CA -0.331 54.497 54.840 -0.019 0.000 0.812 11 L CB 1.177 43.218 42.059 -0.030 0.000 1.223 11 L HN 0.435 nan 8.230 nan 0.000 0.421 12 V N 3.940 123.843 119.914 -0.018 0.000 2.376 12 V HA 0.433 4.552 4.120 -0.001 0.000 0.287 12 V C 0.250 176.335 176.094 -0.015 0.000 1.015 12 V CA -0.384 61.911 62.300 -0.008 0.000 0.834 12 V CB 1.486 33.303 31.823 -0.010 0.000 1.001 12 V HN 0.902 nan 8.190 nan 0.000 0.428 13 T N 0.746 115.298 114.554 -0.004 0.000 2.913 13 T HA 0.520 4.869 4.350 -0.001 0.000 0.297 13 T C 1.009 175.706 174.700 -0.006 0.000 1.029 13 T CA 0.356 62.452 62.100 -0.007 0.000 1.104 13 T CB 1.320 70.193 68.868 0.009 0.000 0.964 13 T HN 1.931 nan 8.240 nan 0.000 0.532 14 G N 1.799 110.593 108.800 -0.010 0.000 2.350 14 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.298 14 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.298 14 G C 0.354 175.251 174.900 -0.006 0.000 1.037 14 G CA 0.137 45.233 45.100 -0.007 0.000 1.074 14 G HN 1.673 nan 8.290 nan 0.000 0.511 15 S N -1.550 114.144 115.700 -0.010 0.000 2.664 15 S HA 0.315 4.784 4.470 -0.001 0.000 0.245 15 S C 1.645 176.242 174.600 -0.005 0.000 1.019 15 S CA 0.818 59.014 58.200 -0.007 0.000 0.996 15 S CB 0.579 63.773 63.200 -0.011 0.000 0.878 15 S HN 1.186 nan 8.310 nan 0.000 0.493 16 T N -0.012 114.539 114.554 -0.006 0.000 3.088 16 T HA 0.215 4.564 4.350 -0.001 0.000 0.259 16 T C 0.552 175.252 174.700 -0.000 0.000 1.122 16 T CA -0.081 62.017 62.100 -0.003 0.000 1.095 16 T CB -0.307 68.557 68.868 -0.006 0.000 0.930 16 T HN 0.776 nan 8.240 nan 0.000 0.508 17 R N -1.598 118.901 120.500 -0.001 0.000 2.747 17 R HA 0.602 4.941 4.340 -0.001 0.000 0.272 17 R C 0.591 176.890 176.300 -0.001 0.000 1.032 17 R CA -0.548 55.552 56.100 -0.001 0.000 0.896 17 R CB 0.167 30.463 30.300 -0.006 0.000 1.253 17 R HN 0.235 nan 8.270 nan 0.000 0.461 18 G N 1.038 109.837 108.800 -0.002 0.000 2.596 18 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.295 18 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.295 18 G C 0.761 175.664 174.900 0.004 0.000 1.240 18 G CA 0.493 45.590 45.100 -0.004 0.000 0.985 18 G HN 0.642 nan 8.290 nan 0.000 0.555 19 I N 1.705 122.277 120.570 0.004 0.000 2.226 19 I HA -0.067 4.102 4.170 -0.001 0.000 0.245 19 I C 3.130 179.254 176.117 0.012 0.000 1.100 19 I CA 1.908 63.215 61.300 0.012 0.000 1.374 19 I CB -0.785 37.224 38.000 0.016 0.000 1.057 19 I HN 0.662 nan 8.210 nan 0.000 0.413 20 G N 0.534 109.339 108.800 0.008 0.000 2.446 20 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 20 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 20 G C 1.792 176.694 174.900 0.003 0.000 1.168 20 G CA 0.795 45.898 45.100 0.005 0.000 0.771 20 G HN 0.279 nan 8.290 nan 0.000 0.551 21 R N 0.469 120.972 120.500 0.006 0.000 2.081 21 R HA 0.017 4.356 4.340 -0.001 0.000 0.235 21 R C 2.923 179.231 176.300 0.014 0.000 1.131 21 R CA 1.419 57.526 56.100 0.010 0.000 0.960 21 R CB -0.388 29.921 30.300 0.016 0.000 0.856 21 R HN 0.300 nan 8.270 nan 0.000 0.436 22 A N 1.020 123.850 122.820 0.017 0.000 1.908 22 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 22 A C 2.128 179.715 177.584 0.004 0.000 1.181 22 A CA 1.435 53.484 52.037 0.021 0.000 0.627 22 A CB -0.501 18.515 19.000 0.027 0.000 0.818 22 A HN 0.355 nan 8.150 nan 0.000 0.445 23 I N -0.284 120.287 120.570 0.002 0.000 2.142 23 I HA -0.304 3.866 4.170 -0.001 0.000 0.240 23 I C 3.007 179.106 176.117 -0.030 0.000 1.078 23 I CA 1.163 62.459 61.300 -0.006 0.000 1.343 23 I CB -0.385 37.617 38.000 0.004 0.000 1.046 23 I HN 0.359 nan 8.210 nan 0.000 0.405 24 A N 0.327 123.129 122.820 -0.031 0.000 1.908 24 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 24 A C 2.230 179.746 177.584 -0.113 0.000 1.181 24 A CA 1.807 53.812 52.037 -0.053 0.000 0.627 24 A CB -0.627 18.353 19.000 -0.033 0.000 0.818 24 A HN 0.468 nan 8.150 nan 0.000 0.445 25 E N -0.713 119.426 120.200 -0.103 0.000 2.077 25 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 25 E C 2.100 178.468 176.600 -0.386 0.000 0.989 25 E CA 1.395 57.656 56.400 -0.231 0.000 0.800 25 E CB -0.121 29.593 29.700 0.022 0.000 0.746 25 E HN 0.507 nan 8.360 nan 0.000 0.452 26 K N 1.201 121.498 120.400 -0.172 0.000 2.026 26 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 26 K C 2.048 178.557 176.600 -0.152 0.000 1.048 26 K CA 0.941 57.150 56.287 -0.129 0.000 0.929 26 K CB -0.254 32.223 32.500 -0.038 0.000 0.713 26 K HN 0.034 nan 8.250 nan 0.000 0.439 27 L N -0.178 120.970 121.223 -0.124 0.000 2.046 27 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 27 L C 2.452 179.228 176.870 -0.157 0.000 1.077 27 L CA 1.362 56.143 54.840 -0.097 0.000 0.747 27 L CB -0.724 41.301 42.059 -0.056 0.000 0.896 27 L HN 0.251 nan 8.230 nan 0.000 0.432 28 A N 0.441 123.102 122.820 -0.265 0.000 1.908 28 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 28 A C 2.547 179.890 177.584 -0.401 0.000 1.181 28 A CA 2.172 54.004 52.037 -0.342 0.000 0.627 28 A CB -0.789 17.928 19.000 -0.471 0.000 0.818 28 A HN 0.545 nan 8.150 nan 0.000 0.445 29 S N -0.064 115.290 115.700 -0.578 0.000 2.419 29 S HA 0.085 4.554 4.470 -0.001 0.000 0.233 29 S C 1.805 176.361 174.600 -0.072 0.000 1.016 29 S CA 1.227 59.261 58.200 -0.276 0.000 0.974 29 S CB -0.501 62.603 63.200 -0.160 0.000 0.786 29 S HN 0.970 nan 8.310 nan 0.000 0.492 30 A N 0.472 123.242 122.820 -0.084 0.000 2.238 30 A HA 0.569 4.888 4.320 -0.001 0.000 0.208 30 A C 1.708 179.277 177.584 -0.025 0.000 1.177 30 A CA 0.571 52.590 52.037 -0.029 0.000 0.804 30 A CB -0.977 18.014 19.000 -0.015 0.000 0.823 30 A HN 1.574 nan 8.150 nan 0.000 0.482 31 G N -1.161 107.614 108.800 -0.041 0.000 2.163 31 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.213 31 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.213 31 G C 0.399 175.279 174.900 -0.034 0.000 0.991 31 G CA 0.403 45.487 45.100 -0.025 0.000 0.653 31 G HN 1.000 nan 8.290 nan 0.000 0.518 32 S N 0.670 116.342 115.700 -0.046 0.000 2.564 32 S HA 0.535 5.004 4.470 -0.001 0.000 0.278 32 S C 1.023 175.599 174.600 -0.040 0.000 1.333 32 S CA 0.794 58.973 58.200 -0.035 0.000 1.048 32 S CB 0.442 63.626 63.200 -0.027 0.000 0.900 32 S HN 0.513 nan 8.310 nan 0.000 0.505 33 T N 4.241 118.779 114.554 -0.026 0.000 2.928 33 T HA 0.342 4.691 4.350 -0.001 0.000 0.305 33 T C -0.034 174.650 174.700 -0.027 0.000 1.035 33 T CA -0.175 61.908 62.100 -0.029 0.000 1.145 33 T CB 0.261 69.129 68.868 0.001 0.000 0.963 33 T HN 0.726 nan 8.240 nan 0.000 0.545 34 V N 1.671 121.557 119.914 -0.046 0.000 2.735 34 V HA 0.752 4.871 4.120 -0.001 0.000 0.310 34 V C -0.673 175.408 176.094 -0.021 0.000 1.061 34 V CA -1.185 61.094 62.300 -0.036 0.000 0.913 34 V CB 1.611 33.402 31.823 -0.053 0.000 1.005 34 V HN 0.780 nan 8.190 nan 0.000 0.428 35 I N 4.621 125.182 120.570 -0.015 0.000 2.389 35 I HA 0.534 4.703 4.170 -0.001 0.000 0.288 35 I C -0.812 175.281 176.117 -0.040 0.000 0.999 35 I CA -0.452 60.837 61.300 -0.018 0.000 1.129 35 I CB 1.750 39.714 38.000 -0.060 0.000 1.288 35 I HN 0.501 nan 8.210 nan 0.000 0.444 36 I N 5.341 125.892 120.570 -0.032 0.000 2.359 36 I HA 0.419 4.588 4.170 -0.001 0.000 0.294 36 I C 0.477 176.568 176.117 -0.044 0.000 0.987 36 I CA 0.006 61.287 61.300 -0.032 0.000 1.225 36 I CB 1.888 39.877 38.000 -0.018 0.000 1.366 36 I HN 0.617 nan 8.210 nan 0.000 0.466 37 T N 1.975 116.502 114.554 -0.045 0.000 2.893 37 T HA 0.953 5.302 4.350 -0.001 0.000 0.291 37 T C -0.374 174.308 174.700 -0.030 0.000 1.028 37 T CA -0.714 61.356 62.100 -0.049 0.000 0.995 37 T CB 1.897 70.724 68.868 -0.068 0.000 1.051 37 T HN 0.855 nan 8.240 nan 0.000 0.470 38 G N 0.119 108.904 108.800 -0.026 0.000 2.649 38 G HA2 0.498 4.457 3.960 -0.001 0.000 0.290 38 G HA3 0.498 4.457 3.960 -0.001 0.000 0.290 38 G C 0.628 175.520 174.900 -0.014 0.000 1.426 38 G CA -0.075 45.015 45.100 -0.017 0.000 0.794 38 G HN 1.038 nan 8.290 nan 0.000 0.483 39 T N -2.515 112.033 114.554 -0.010 0.000 3.007 39 T HA 0.099 4.449 4.350 -0.001 0.000 0.270 39 T C 1.299 175.994 174.700 -0.007 0.000 1.107 39 T CA 1.370 63.466 62.100 -0.007 0.000 1.118 39 T CB 0.022 68.887 68.868 -0.005 0.000 0.889 39 T HN 0.854 nan 8.240 nan 0.000 0.506 40 S N 0.348 116.043 115.700 -0.008 0.000 2.448 40 S HA 0.583 5.052 4.470 -0.001 0.000 0.320 40 S C 1.499 176.093 174.600 -0.009 0.000 1.071 40 S CA -0.376 57.819 58.200 -0.007 0.000 1.113 40 S CB 0.833 64.030 63.200 -0.006 0.000 0.972 40 S HN 0.374 nan 8.310 nan 0.000 0.465 41 G N 3.842 112.636 108.800 -0.010 0.000 2.442 41 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.219 41 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.219 41 G C 1.032 175.928 174.900 -0.008 0.000 1.141 41 G CA 0.910 46.004 45.100 -0.011 0.000 0.763 41 G HN 0.733 nan 8.290 nan 0.000 0.554 42 E N -0.124 120.073 120.200 -0.005 0.000 2.051 42 E HA -0.082 4.267 4.350 -0.001 0.000 0.192 42 E C 2.509 179.107 176.600 -0.004 0.000 0.991 42 E CA 1.117 57.515 56.400 -0.003 0.000 0.799 42 E CB -0.145 29.553 29.700 -0.003 0.000 0.748 42 E HN 0.252 nan 8.360 nan 0.000 0.449 43 R N 0.778 121.275 120.500 -0.005 0.000 2.075 43 R HA 0.030 4.369 4.340 -0.001 0.000 0.232 43 R C 1.990 178.287 176.300 -0.005 0.000 1.126 43 R CA 1.583 57.680 56.100 -0.005 0.000 0.963 43 R CB -0.825 29.472 30.300 -0.005 0.000 0.858 43 R HN 0.190 nan 8.270 nan 0.000 0.435 44 A N 0.766 123.581 122.820 -0.008 0.000 1.908 44 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 44 A C 1.996 179.577 177.584 -0.005 0.000 1.181 44 A CA 1.906 53.938 52.037 -0.010 0.000 0.627 44 A CB -0.429 18.561 19.000 -0.017 0.000 0.818 44 A HN 0.398 nan 8.150 nan 0.000 0.445 45 K N -0.438 119.961 120.400 -0.003 0.000 2.097 45 K HA 0.041 4.361 4.320 -0.001 0.000 0.205 45 K C 2.309 178.909 176.600 0.000 0.000 1.050 45 K CA 0.922 57.210 56.287 0.002 0.000 0.938 45 K CB -0.291 32.212 32.500 0.005 0.000 0.718 45 K HN 0.438 nan 8.250 nan 0.000 0.442 46 A N 1.105 123.925 122.820 -0.001 0.000 1.877 46 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 46 A C 2.376 179.960 177.584 0.001 0.000 1.186 46 A CA 1.437 53.473 52.037 -0.001 0.000 0.620 46 A CB -0.691 18.308 19.000 -0.001 0.000 0.822 46 A HN 0.062 nan 8.150 nan 0.000 0.443 47 V N -0.156 119.759 119.914 0.002 0.000 2.358 47 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 47 V C 3.066 179.165 176.094 0.009 0.000 1.047 47 V CA 1.864 64.168 62.300 0.007 0.000 1.035 47 V CB -1.236 30.591 31.823 0.006 0.000 0.658 47 V HN 0.625 nan 8.190 nan 0.000 0.452 48 A N -0.436 122.384 122.820 -0.001 0.000 1.883 48 A HA -0.312 4.007 4.320 -0.001 0.000 0.217 48 A C 2.295 179.872 177.584 -0.012 0.000 1.186 48 A CA 2.199 54.229 52.037 -0.011 0.000 0.624 48 A CB -0.579 18.409 19.000 -0.020 0.000 0.822 48 A HN 0.623 nan 8.150 nan 0.000 0.444 49 E N -0.304 119.891 120.200 -0.009 0.000 2.077 49 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 49 E C 1.933 178.532 176.600 -0.002 0.000 0.989 49 E CA 1.435 57.829 56.400 -0.010 0.000 0.800 49 E CB -0.123 29.573 29.700 -0.007 0.000 0.746 49 E HN 0.770 nan 8.360 nan 0.000 0.452 50 E N 0.201 120.404 120.200 0.005 0.000 2.072 50 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 50 E C 2.202 178.819 176.600 0.028 0.000 0.985 50 E CA 1.072 57.476 56.400 0.007 0.000 0.801 50 E CB -0.036 29.669 29.700 0.009 0.000 0.750 50 E HN 0.370 nan 8.360 nan 0.000 0.452 51 I N 1.097 121.706 120.570 0.065 0.000 2.252 51 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 51 I C 2.550 178.761 176.117 0.158 0.000 1.102 51 I CA 0.869 62.266 61.300 0.162 0.000 1.385 51 I CB -0.310 37.770 38.000 0.132 0.000 1.064 51 I HN 0.081 nan 8.210 nan 0.000 0.414 52 A N 0.983 123.838 122.820 0.059 0.000 1.933 52 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 52 A C 2.050 179.646 177.584 0.020 0.000 1.175 52 A CA 1.848 53.902 52.037 0.029 0.000 0.628 52 A CB -0.599 18.387 19.000 -0.023 0.000 0.814 52 A HN 0.411 nan 8.150 nan 0.000 0.444 53 N N -0.366 118.333 118.700 -0.001 0.000 2.216 53 N HA -0.115 4.625 4.740 -0.001 0.000 0.183 53 N C 1.680 177.150 175.510 -0.065 0.000 1.017 53 N CA 1.543 54.576 53.050 -0.027 0.000 0.861 53 N CB -0.282 38.187 38.487 -0.030 0.000 0.986 53 N HN 0.694 nan 8.380 nan 0.000 0.428 54 K N -0.290 120.046 120.400 -0.108 0.000 2.031 54 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 54 K C 0.949 177.309 176.600 -0.399 0.000 1.049 54 K CA 1.183 57.287 56.287 -0.306 0.000 0.939 54 K CB 0.023 32.248 32.500 -0.458 0.000 0.717 54 K HN 0.148 nan 8.250 nan 0.000 0.438 55 Y N -1.293 118.998 120.300 -0.016 0.000 2.442 55 Y HA 0.280 4.829 4.550 -0.001 0.000 0.250 55 Y C 1.225 177.114 175.900 -0.018 0.000 1.113 55 Y CA 0.214 58.305 58.100 -0.015 0.000 1.273 55 Y CB 1.293 39.744 38.460 -0.014 0.000 1.138 55 Y HN 0.311 nan 8.280 nan 0.000 0.522 56 G N 0.990 109.846 108.800 0.095 0.000 2.148 56 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.254 56 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.254 56 G C 0.193 175.115 174.900 0.038 0.000 0.981 56 G CA 0.216 45.344 45.100 0.046 0.000 0.670 56 G HN 0.408 nan 8.290 nan 0.000 0.528 57 V N -2.477 117.469 119.914 0.052 0.000 2.904 57 V HA 0.735 4.854 4.120 -0.001 0.000 0.305 57 V C 0.912 176.980 176.094 -0.043 0.000 1.067 57 V CA -0.801 61.502 62.300 0.005 0.000 1.044 57 V CB 1.513 33.333 31.823 -0.004 0.000 1.050 57 V HN 0.421 nan 8.190 nan 0.000 0.475 58 K N 1.956 122.312 120.400 -0.074 0.000 2.412 58 K HA 0.560 4.879 4.320 -0.001 0.000 0.284 58 K C -0.227 176.223 176.600 -0.251 0.000 1.046 58 K CA 0.448 56.639 56.287 -0.159 0.000 0.999 58 K CB 0.159 32.594 32.500 -0.107 0.000 0.941 58 K HN 1.180 nan 8.250 nan 0.000 0.474 59 A N 5.011 127.606 122.820 -0.375 0.000 2.449 59 A HA 0.503 4.823 4.320 -0.001 0.000 0.302 59 A C -1.615 175.673 177.584 -0.494 0.000 1.048 59 A CA -0.840 50.996 52.037 -0.334 0.000 0.708 59 A CB 1.017 19.935 19.000 -0.137 0.000 1.274 59 A HN 0.806 nan 8.150 nan 0.000 0.410 60 H N 0.521 119.569 119.070 -0.037 0.000 2.679 60 H HA 0.591 5.146 4.556 -0.001 0.000 0.360 60 H C -0.001 175.293 175.328 -0.056 0.000 1.105 60 H CA -0.273 55.747 56.048 -0.047 0.000 1.196 60 H CB 2.164 31.887 29.762 -0.064 0.000 1.636 60 H HN 0.940 nan 8.280 nan 0.000 0.531 61 G N 1.156 109.997 108.800 0.068 0.000 2.379 61 G HA2 0.530 4.490 3.960 -0.001 0.000 0.327 61 G HA3 0.530 4.490 3.960 -0.001 0.000 0.327 61 G C -0.405 174.489 174.900 -0.010 0.000 1.145 61 G CA -0.585 44.521 45.100 0.011 0.000 0.905 61 G HN 0.468 nan 8.290 nan 0.000 0.466 62 V N -0.232 119.655 119.914 -0.044 0.000 2.876 62 V HA 0.684 4.803 4.120 -0.001 0.000 0.312 62 V C -0.292 175.769 176.094 -0.055 0.000 1.085 62 V CA -1.324 60.937 62.300 -0.065 0.000 0.945 62 V CB 1.851 33.600 31.823 -0.123 0.000 1.017 62 V HN 0.823 nan 8.190 nan 0.000 0.428 63 E N 3.534 123.709 120.200 -0.042 0.000 2.316 63 E HA 0.498 4.847 4.350 -0.001 0.000 0.275 63 E C -0.756 175.823 176.600 -0.034 0.000 1.029 63 E CA -0.383 55.999 56.400 -0.030 0.000 0.871 63 E CB 0.939 30.629 29.700 -0.017 0.000 1.022 63 E HN 0.829 nan 8.360 nan 0.000 0.418 64 M N 5.361 124.945 119.600 -0.027 0.000 2.182 64 M HA 0.228 4.708 4.480 -0.001 0.000 0.266 64 M C -1.676 174.623 176.300 -0.000 0.000 0.989 64 M CA -0.649 54.642 55.300 -0.015 0.000 1.003 64 M CB 1.386 33.966 32.600 -0.034 0.000 1.812 64 M HN 0.367 nan 8.290 nan 0.000 0.472 65 N N 4.681 123.387 118.700 0.010 0.000 2.439 65 N HA 0.246 4.985 4.740 -0.001 0.000 0.249 65 N C 0.049 175.571 175.510 0.021 0.000 1.003 65 N CA -0.195 52.861 53.050 0.011 0.000 0.942 65 N CB 1.133 39.625 38.487 0.010 0.000 1.115 65 N HN 0.773 nan 8.380 nan 0.000 0.505 66 L N 3.833 125.067 121.223 0.018 0.000 2.551 66 L HA 0.093 4.432 4.340 -0.001 0.000 0.228 66 L C 1.961 178.842 176.870 0.019 0.000 1.153 66 L CA 0.623 55.477 54.840 0.024 0.000 0.851 66 L CB -0.100 41.969 42.059 0.016 0.000 0.959 66 L HN 0.605 nan 8.230 nan 0.000 0.451 67 L N -1.965 119.266 121.223 0.013 0.000 2.376 67 L HA -0.028 4.312 4.340 -0.001 0.000 0.219 67 L C 1.048 177.930 176.870 0.020 0.000 1.133 67 L CA 0.410 55.257 54.840 0.012 0.000 0.816 67 L CB -0.053 42.010 42.059 0.007 0.000 0.933 67 L HN 0.181 nan 8.230 nan 0.000 0.449 68 S N -0.703 115.013 115.700 0.027 0.000 2.530 68 S HA 0.106 4.575 4.470 -0.001 0.000 0.322 68 S C 0.837 175.464 174.600 0.045 0.000 1.085 68 S CA -0.729 57.491 58.200 0.032 0.000 1.096 68 S CB 1.421 64.638 63.200 0.028 0.000 0.988 68 S HN 0.260 nan 8.310 nan 0.000 0.466 69 E N 3.243 123.472 120.200 0.048 0.000 2.085 69 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 69 E C 1.529 178.164 176.600 0.058 0.000 0.994 69 E CA 1.697 58.132 56.400 0.058 0.000 0.801 69 E CB -0.114 29.619 29.700 0.056 0.000 0.743 69 E HN 0.918 nan 8.360 nan 0.000 0.453 70 E N -0.003 120.225 120.200 0.048 0.000 2.085 70 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 70 E C 2.091 178.722 176.600 0.052 0.000 0.994 70 E CA 1.382 57.809 56.400 0.046 0.000 0.801 70 E CB -0.196 29.525 29.700 0.034 0.000 0.743 70 E HN 0.127 nan 8.360 nan 0.000 0.453 71 S N -0.117 115.612 115.700 0.048 0.000 2.356 71 S HA -0.148 4.321 4.470 -0.001 0.000 0.223 71 S C 1.971 176.613 174.600 0.069 0.000 1.032 71 S CA 1.339 59.567 58.200 0.045 0.000 1.005 71 S CB -0.317 62.903 63.200 0.033 0.000 0.867 71 S HN 0.350 nan 8.310 nan 0.000 0.449 72 I N 1.935 122.563 120.570 0.097 0.000 2.142 72 I HA -0.203 3.966 4.170 -0.001 0.000 0.240 72 I C 2.256 178.532 176.117 0.267 0.000 1.078 72 I CA 1.327 62.733 61.300 0.177 0.000 1.343 72 I CB -0.541 37.560 38.000 0.168 0.000 1.046 72 I HN 0.292 nan 8.210 nan 0.000 0.405 73 N N 0.823 119.629 118.700 0.177 0.000 2.166 73 N HA -0.194 4.546 4.740 -0.001 0.000 0.186 73 N C 1.737 177.357 175.510 0.183 0.000 1.019 73 N CA 1.103 54.260 53.050 0.179 0.000 0.856 73 N CB -0.310 38.230 38.487 0.087 0.000 0.993 73 N HN 0.361 nan 8.380 nan 0.000 0.426 74 K N 0.874 121.346 120.400 0.120 0.000 2.057 74 K HA -0.002 4.318 4.320 -0.001 0.000 0.207 74 K C 1.911 178.551 176.600 0.067 0.000 1.049 74 K CA 1.164 57.501 56.287 0.082 0.000 0.931 74 K CB -0.083 32.447 32.500 0.050 0.000 0.714 74 K HN 0.083 nan 8.250 nan 0.000 0.440 75 A N 0.517 123.366 122.820 0.049 0.000 1.908 75 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 75 A C 1.927 179.438 177.584 -0.121 0.000 1.181 75 A CA 1.429 53.429 52.037 -0.062 0.000 0.627 75 A CB -0.838 18.088 19.000 -0.124 0.000 0.818 75 A HN 0.385 nan 8.150 nan 0.000 0.445 76 F N 0.154 120.117 119.950 0.021 0.000 2.234 76 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 76 F C 2.469 178.352 175.800 0.139 0.000 1.087 76 F CA 1.360 59.395 58.000 0.058 0.000 1.340 76 F CB -0.022 39.063 39.000 0.141 0.000 1.031 76 F HN 0.175 nan 8.300 nan 0.000 0.500 77 E N 0.310 120.659 120.200 0.248 0.000 2.085 77 E HA -0.256 4.094 4.350 -0.001 0.000 0.194 77 E C 2.109 178.766 176.600 0.094 0.000 0.994 77 E CA 1.243 57.746 56.400 0.173 0.000 0.801 77 E CB -0.485 29.279 29.700 0.108 0.000 0.743 77 E HN 0.544 nan 8.360 nan 0.000 0.453 78 E N 0.378 120.591 120.200 0.021 0.000 2.072 78 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 78 E C 2.248 178.783 176.600 -0.107 0.000 0.985 78 E CA 0.652 57.026 56.400 -0.043 0.000 0.801 78 E CB -0.062 29.599 29.700 -0.065 0.000 0.750 78 E HN 0.177 nan 8.360 nan 0.000 0.452 79 I N 0.084 120.552 120.570 -0.169 0.000 2.179 79 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 79 I C 1.799 177.775 176.117 -0.235 0.000 1.088 79 I CA 1.186 62.308 61.300 -0.297 0.000 1.357 79 I CB -0.267 37.426 38.000 -0.511 0.000 1.051 79 I HN 0.193 nan 8.210 nan 0.000 0.409 80 Y N 0.192 120.486 120.300 -0.009 0.000 2.616 80 Y HA -0.139 4.410 4.550 -0.001 0.000 0.296 80 Y C 2.131 178.020 175.900 -0.019 0.000 1.154 80 Y CA 0.932 59.039 58.100 0.013 0.000 1.325 80 Y CB -0.616 37.879 38.460 0.058 0.000 1.007 80 Y HN 0.255 nan 8.280 nan 0.000 0.542 81 N N -0.403 118.339 118.700 0.070 0.000 2.422 81 N HA -0.004 4.735 4.740 -0.001 0.000 0.181 81 N C 1.109 176.587 175.510 -0.052 0.000 1.080 81 N CA 0.692 53.751 53.050 0.015 0.000 0.893 81 N CB -0.025 38.464 38.487 0.003 0.000 0.973 81 N HN 0.308 nan 8.380 nan 0.000 0.456 82 L N -0.785 120.356 121.223 -0.137 0.000 2.500 82 L HA 0.293 4.633 4.340 -0.001 0.000 0.219 82 L C 0.262 177.024 176.870 -0.180 0.000 1.057 82 L CA -0.083 54.596 54.840 -0.267 0.000 0.854 82 L CB 0.333 42.000 42.059 -0.653 0.000 1.078 82 L HN 0.011 nan 8.230 nan 0.000 0.480 83 V N -5.362 114.480 119.914 -0.119 0.000 3.001 83 V HA 0.443 4.562 4.120 -0.001 0.000 0.314 83 V C 0.258 176.378 176.094 0.043 0.000 1.099 83 V CA -0.792 61.491 62.300 -0.028 0.000 0.989 83 V CB 1.900 33.701 31.823 -0.036 0.000 1.040 83 V HN -0.085 nan 8.190 nan 0.000 0.434 84 D N 1.768 122.208 120.400 0.067 0.000 2.123 84 D HA 0.255 4.894 4.640 -0.001 0.000 0.196 84 D C 0.880 177.297 176.300 0.194 0.000 0.992 84 D CA 2.485 56.549 54.000 0.107 0.000 0.833 84 D CB 0.064 40.907 40.800 0.073 0.000 0.954 84 D HN 1.193 nan 8.370 nan 0.000 0.455 85 G N -1.304 107.588 108.800 0.153 0.000 2.321 85 G HA2 0.415 4.374 3.960 -0.001 0.000 0.296 85 G HA3 0.415 4.374 3.960 -0.001 0.000 0.296 85 G C -1.676 173.279 174.900 0.092 0.000 1.287 85 G CA -0.879 44.357 45.100 0.226 0.000 0.846 85 G HN 0.021 nan 8.290 nan 0.000 0.508 86 I N 1.080 121.723 120.570 0.122 0.000 2.404 86 I HA 0.338 4.508 4.170 -0.001 0.000 0.293 86 I C -0.006 176.195 176.117 0.140 0.000 0.992 86 I CA -0.742 60.612 61.300 0.090 0.000 1.149 86 I CB 2.075 40.126 38.000 0.084 0.000 1.315 86 I HN 0.508 nan 8.210 nan 0.000 0.446 87 D N 5.654 126.146 120.400 0.154 0.000 2.379 87 D HA 0.277 4.916 4.640 -0.001 0.000 0.218 87 D C 0.315 176.777 176.300 0.270 0.000 1.006 87 D CA 1.071 55.227 54.000 0.261 0.000 0.893 87 D CB 1.242 42.207 40.800 0.274 0.000 1.019 87 D HN 0.285 nan 8.370 nan 0.000 0.503 88 I N 1.435 122.111 120.570 0.177 0.000 2.499 88 I HA 0.222 4.392 4.170 -0.001 0.000 0.288 88 I C -1.376 174.785 176.117 0.073 0.000 1.048 88 I CA -0.893 60.478 61.300 0.118 0.000 1.062 88 I CB 2.902 40.982 38.000 0.132 0.000 1.238 88 I HN -0.209 nan 8.210 nan 0.000 0.426 89 L N 8.331 129.584 121.223 0.050 0.000 2.356 89 L HA 0.650 4.989 4.340 -0.001 0.000 0.277 89 L C -1.181 175.712 176.870 0.038 0.000 0.996 89 L CA -0.453 54.420 54.840 0.054 0.000 0.822 89 L CB 1.843 43.947 42.059 0.074 0.000 1.256 89 L HN 0.302 nan 8.230 nan 0.000 0.413 90 V N 4.985 124.919 119.914 0.034 0.000 2.313 90 V HA 0.421 4.541 4.120 -0.001 0.000 0.278 90 V C -0.066 176.044 176.094 0.027 0.000 1.017 90 V CA -0.701 61.614 62.300 0.026 0.000 0.823 90 V CB 1.002 32.835 31.823 0.017 0.000 1.010 90 V HN 0.708 nan 8.190 nan 0.000 0.443 91 N N 3.927 122.644 118.700 0.029 0.000 2.739 91 N HA 0.045 4.785 4.740 -0.001 0.000 0.266 91 N C 0.917 176.429 175.510 0.004 0.000 1.168 91 N CA 0.167 53.227 53.050 0.016 0.000 1.055 91 N CB 0.482 38.973 38.487 0.007 0.000 1.393 91 N HN 0.776 nan 8.380 nan 0.000 0.514 92 N N 1.136 119.840 118.700 0.008 0.000 2.432 92 N HA 0.022 4.761 4.740 -0.001 0.000 0.174 92 N C 0.289 175.804 175.510 0.010 0.000 1.037 92 N CA -0.113 52.943 53.050 0.010 0.000 0.892 92 N CB 0.250 38.743 38.487 0.011 0.000 1.049 92 N HN 0.344 nan 8.380 nan 0.000 0.442 93 A N -0.255 122.568 122.820 0.005 0.000 2.540 93 A HA 0.512 4.832 4.320 -0.001 0.000 0.239 93 A C 0.532 178.121 177.584 0.008 0.000 1.061 93 A CA 0.653 52.693 52.037 0.005 0.000 0.758 93 A CB -0.484 18.517 19.000 0.002 0.000 0.991 93 A HN 0.464 nan 8.150 nan 0.000 0.502 94 G N 0.592 109.406 108.800 0.025 0.000 2.579 94 G HA2 0.583 4.542 3.960 -0.001 0.000 0.292 94 G HA3 0.583 4.542 3.960 -0.001 0.000 0.292 94 G C -0.899 174.037 174.900 0.061 0.000 1.484 94 G CA -0.108 45.025 45.100 0.054 0.000 0.813 94 G HN 1.530 nan 8.290 nan 0.000 0.515 95 I N -1.575 119.039 120.570 0.074 0.000 3.042 95 I HA 0.938 5.107 4.170 -0.001 0.000 0.310 95 I C -0.076 176.065 176.117 0.038 0.000 1.117 95 I CA -1.097 60.218 61.300 0.026 0.000 1.003 95 I CB 2.598 40.599 38.000 0.000 0.000 1.228 95 I HN 0.648 nan 8.210 nan 0.000 0.443 96 T N 0.486 114.992 114.554 -0.081 0.000 2.912 96 T HA 0.653 5.002 4.350 -0.001 0.000 0.288 96 T C -0.238 174.424 174.700 -0.063 0.000 1.030 96 T CA -0.934 61.087 62.100 -0.132 0.000 1.020 96 T CB 1.897 70.561 68.868 -0.339 0.000 1.056 96 T HN 0.699 nan 8.240 nan 0.000 0.480 97 R N 2.147 122.631 120.500 -0.026 0.000 2.718 97 R HA 0.248 4.587 4.340 -0.001 0.000 0.266 97 R C -1.532 174.778 176.300 0.017 0.000 1.776 97 R CA -0.581 55.516 56.100 -0.005 0.000 1.567 97 R CB 0.666 30.974 30.300 0.013 0.000 1.336 97 R HN 0.700 nan 8.270 nan 0.000 0.619 98 D N 2.625 123.022 120.400 -0.004 0.000 2.371 98 D HA 0.209 4.849 4.640 -0.001 0.000 0.256 98 D C 0.169 176.492 176.300 0.037 0.000 1.193 98 D CA 0.568 54.579 54.000 0.018 0.000 0.881 98 D CB 1.071 41.865 40.800 -0.010 0.000 1.143 98 D HN -0.069 nan 8.370 nan 0.000 0.473 99 K N 1.760 122.201 120.400 0.068 0.000 2.542 99 K HA 0.333 4.653 4.320 -0.001 0.000 0.259 99 K C -0.218 176.441 176.600 0.099 0.000 0.932 99 K CA -0.702 55.625 56.287 0.065 0.000 0.820 99 K CB 2.016 34.547 32.500 0.052 0.000 1.345 99 K HN 0.272 nan 8.250 nan 0.000 0.432 100 L N 2.383 123.660 121.223 0.089 0.000 2.506 100 L HA 0.028 4.368 4.340 -0.001 0.000 0.281 100 L C 1.778 178.738 176.870 0.151 0.000 1.228 100 L CA -0.006 54.908 54.840 0.124 0.000 0.850 100 L CB -0.006 42.110 42.059 0.095 0.000 1.110 100 L HN 0.620 nan 8.230 nan 0.000 0.496 101 F N 2.154 122.131 119.950 0.046 0.000 2.065 101 F HA -0.236 4.291 4.527 -0.001 0.000 0.298 101 F C 1.958 177.767 175.800 0.016 0.000 1.112 101 F CA 1.676 59.701 58.000 0.041 0.000 1.212 101 F CB -0.064 38.953 39.000 0.029 0.000 0.975 101 F HN 0.354 nan 8.300 nan 0.000 0.476 102 L N 0.016 121.261 121.223 0.037 0.000 2.456 102 L HA -0.121 4.218 4.340 -0.001 0.000 0.224 102 L C 1.672 178.481 176.870 -0.101 0.000 1.148 102 L CA 0.581 55.371 54.840 -0.083 0.000 0.825 102 L CB -0.432 41.649 42.059 0.036 0.000 0.937 102 L HN 0.106 nan 8.230 nan 0.000 0.450 103 R N -0.756 119.709 120.500 -0.058 0.000 2.362 103 R HA 0.216 4.555 4.340 -0.001 0.000 0.227 103 R C 0.409 176.681 176.300 -0.047 0.000 0.905 103 R CA -0.019 56.058 56.100 -0.037 0.000 1.067 103 R CB -0.037 30.264 30.300 0.002 0.000 1.078 103 R HN 0.266 nan 8.270 nan 0.000 0.516 104 M N 2.388 121.933 119.600 -0.092 0.000 2.120 104 M HA 0.104 4.583 4.480 -0.001 0.000 0.354 104 M C 0.123 176.379 176.300 -0.073 0.000 1.287 104 M CA -0.104 55.163 55.300 -0.056 0.000 1.103 104 M CB 0.932 33.505 32.600 -0.045 0.000 1.623 104 M HN 0.058 nan 8.290 nan 0.000 0.471 105 S N 4.092 119.781 115.700 -0.018 0.000 2.603 105 S HA 0.110 4.580 4.470 -0.001 0.000 0.268 105 S C 0.813 175.424 174.600 0.019 0.000 1.317 105 S CA -0.869 57.322 58.200 -0.016 0.000 1.012 105 S CB 1.076 64.276 63.200 0.001 0.000 0.926 105 S HN 0.874 nan 8.310 nan 0.000 0.539 106 L N 1.340 122.567 121.223 0.005 0.000 2.079 106 L HA -0.005 4.335 4.340 -0.001 0.000 0.210 106 L C 2.091 179.033 176.870 0.120 0.000 1.081 106 L CA 1.617 56.487 54.840 0.050 0.000 0.752 106 L CB -1.092 40.975 42.059 0.013 0.000 0.896 106 L HN 0.829 nan 8.230 nan 0.000 0.433 107 L N -0.609 120.658 121.223 0.072 0.000 2.093 107 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 107 L C 2.119 179.035 176.870 0.076 0.000 1.085 107 L CA 1.711 56.590 54.840 0.066 0.000 0.755 107 L CB -0.928 41.152 42.059 0.036 0.000 0.904 107 L HN 0.318 nan 8.230 nan 0.000 0.435 108 D N -1.164 119.285 120.400 0.081 0.000 2.123 108 D HA -0.289 4.351 4.640 -0.001 0.000 0.196 108 D C 1.852 178.226 176.300 0.123 0.000 0.992 108 D CA 1.442 55.491 54.000 0.082 0.000 0.833 108 D CB -0.400 40.448 40.800 0.080 0.000 0.954 108 D HN 0.575 nan 8.370 nan 0.000 0.455 109 W N 1.976 123.270 121.300 -0.011 0.000 2.378 109 W HA -0.124 4.536 4.660 -0.000 0.000 0.313 109 W C 1.809 178.331 176.519 0.006 0.000 1.197 109 W CA 1.117 58.464 57.345 0.002 0.000 1.304 109 W CB -0.128 29.323 29.460 -0.014 0.000 1.148 109 W HN 0.003 nan 8.180 nan 0.000 0.494 110 E N 0.258 120.557 120.200 0.165 0.000 2.150 110 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 110 E C 1.932 178.504 176.600 -0.047 0.000 0.985 110 E CA 1.248 57.681 56.400 0.055 0.000 0.814 110 E CB -0.256 29.528 29.700 0.139 0.000 0.752 110 E HN 0.449 nan 8.360 nan 0.000 0.466 111 E N 0.385 120.571 120.200 -0.024 0.000 2.077 111 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 111 E C 2.211 178.767 176.600 -0.073 0.000 0.989 111 E CA 1.010 57.390 56.400 -0.033 0.000 0.800 111 E CB 0.095 29.789 29.700 -0.010 0.000 0.746 111 E HN 0.064 nan 8.360 nan 0.000 0.452 112 V N 1.101 120.947 119.914 -0.115 0.000 2.358 112 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 112 V C 2.212 178.181 176.094 -0.208 0.000 1.047 112 V CA 1.293 63.512 62.300 -0.135 0.000 1.035 112 V CB -0.325 31.418 31.823 -0.134 0.000 0.658 112 V HN 0.183 nan 8.190 nan 0.000 0.452 113 L N -0.064 120.962 121.223 -0.329 0.000 2.046 113 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 113 L C 2.391 179.162 176.870 -0.166 0.000 1.077 113 L CA 1.909 56.569 54.840 -0.300 0.000 0.747 113 L CB -0.878 40.963 42.059 -0.363 0.000 0.896 113 L HN 0.283 nan 8.230 nan 0.000 0.432 114 K N -0.685 119.646 120.400 -0.115 0.000 2.057 114 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 114 K C 1.906 178.476 176.600 -0.049 0.000 1.049 114 K CA 1.523 57.774 56.287 -0.060 0.000 0.931 114 K CB -0.286 32.196 32.500 -0.030 0.000 0.714 114 K HN 0.098 nan 8.250 nan 0.000 0.440 115 V N 1.243 121.124 119.914 -0.056 0.000 2.273 115 V HA -0.171 3.948 4.120 -0.001 0.000 0.242 115 V C 1.736 177.792 176.094 -0.064 0.000 1.035 115 V CA 1.952 64.228 62.300 -0.040 0.000 1.013 115 V CB -0.640 31.167 31.823 -0.026 0.000 0.652 115 V HN 0.357 nan 8.190 nan 0.000 0.452 116 N N -0.009 118.635 118.700 -0.093 0.000 2.216 116 N HA -0.007 4.732 4.740 -0.001 0.000 0.183 116 N C 1.637 177.038 175.510 -0.181 0.000 1.017 116 N CA 1.246 54.221 53.050 -0.125 0.000 0.861 116 N CB -0.140 38.260 38.487 -0.146 0.000 0.986 116 N HN 0.383 nan 8.380 nan 0.000 0.428 117 L N -0.740 120.373 121.223 -0.183 0.000 2.356 117 L HA 0.111 4.451 4.340 -0.001 0.000 0.193 117 L C 1.922 178.701 176.870 -0.151 0.000 1.087 117 L CA 0.713 55.423 54.840 -0.217 0.000 0.817 117 L CB -0.630 41.313 42.059 -0.192 0.000 1.035 117 L HN 0.011 nan 8.230 nan 0.000 0.482 118 T N 0.056 114.563 114.554 -0.079 0.000 2.777 118 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 118 T C 1.809 176.561 174.700 0.086 0.000 1.040 118 T CA 1.303 63.416 62.100 0.022 0.000 1.141 118 T CB -0.479 68.391 68.868 0.004 0.000 0.868 118 T HN 0.500 nan 8.240 nan 0.000 0.444 119 G N 1.352 110.160 108.800 0.014 0.000 2.446 119 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 119 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 119 G C 1.723 176.622 174.900 -0.002 0.000 1.168 119 G CA 1.563 46.673 45.100 0.018 0.000 0.771 119 G HN 0.438 nan 8.290 nan 0.000 0.551 120 T N 0.822 115.329 114.554 -0.079 0.000 2.684 120 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 120 T C 1.918 176.552 174.700 -0.111 0.000 1.036 120 T CA 1.316 63.322 62.100 -0.156 0.000 1.148 120 T CB -0.352 68.300 68.868 -0.361 0.000 0.863 120 T HN 0.275 nan 8.240 nan 0.000 0.436 121 F N 1.731 121.536 119.950 -0.242 0.000 2.065 121 F HA -0.143 4.384 4.527 -0.001 0.000 0.298 121 F C 1.943 177.760 175.800 0.028 0.000 1.112 121 F CA 1.373 59.364 58.000 -0.014 0.000 1.212 121 F CB -0.583 38.421 39.000 0.007 0.000 0.975 121 F HN 0.065 nan 8.300 nan 0.000 0.476 122 L N -0.620 120.536 121.223 -0.112 0.000 2.056 122 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 122 L C 2.401 179.131 176.870 -0.234 0.000 1.078 122 L CA 1.022 55.719 54.840 -0.238 0.000 0.749 122 L CB -0.755 41.302 42.059 -0.004 0.000 0.901 122 L HN 0.047 nan 8.230 nan 0.000 0.433 123 V N -0.599 119.270 119.914 -0.075 0.000 2.343 123 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 123 V C 2.526 178.570 176.094 -0.084 0.000 1.051 123 V CA 2.318 64.628 62.300 0.018 0.000 1.036 123 V CB -0.764 31.152 31.823 0.155 0.000 0.654 123 V HN 0.489 nan 8.190 nan 0.000 0.451 124 T N -0.871 113.644 114.554 -0.065 0.000 2.737 124 T HA -0.263 4.086 4.350 -0.001 0.000 0.265 124 T C 1.943 176.553 174.700 -0.150 0.000 1.038 124 T CA 1.799 63.885 62.100 -0.023 0.000 1.144 124 T CB -0.251 68.711 68.868 0.156 0.000 0.866 124 T HN 0.403 nan 8.240 nan 0.000 0.434 125 Q N 1.558 121.177 119.800 -0.301 0.000 2.077 125 Q HA -0.110 4.229 4.340 -0.001 0.000 0.206 125 Q C 2.151 177.958 176.000 -0.321 0.000 0.989 125 Q CA 1.532 57.126 55.803 -0.349 0.000 0.853 125 Q CB -0.421 27.988 28.738 -0.548 0.000 0.907 125 Q HN 0.390 nan 8.270 nan 0.000 0.418 126 N N -0.946 117.467 118.700 -0.477 0.000 2.364 126 N HA -0.062 4.677 4.740 -0.001 0.000 0.183 126 N C 1.046 176.291 175.510 -0.442 0.000 1.022 126 N CA 1.291 53.910 53.050 -0.717 0.000 0.883 126 N CB 0.072 37.515 38.487 -1.739 0.000 0.965 126 N HN 0.170 nan 8.380 nan 0.000 0.438 127 S N 0.260 115.831 115.700 -0.215 0.000 2.517 127 S HA 0.242 4.711 4.470 -0.001 0.000 0.214 127 S C 1.912 176.572 174.600 0.100 0.000 0.991 127 S CA -0.265 57.987 58.200 0.088 0.000 0.906 127 S CB 0.512 63.798 63.200 0.144 0.000 0.789 127 S HN 0.206 nan 8.310 nan 0.000 0.513 128 L N 1.401 122.634 121.223 0.016 0.000 2.291 128 L HA 0.031 4.370 4.340 -0.001 0.000 0.214 128 L C 2.559 179.452 176.870 0.038 0.000 1.120 128 L CA 0.709 55.557 54.840 0.013 0.000 0.799 128 L CB -0.351 41.686 42.059 -0.036 0.000 0.925 128 L HN 0.266 nan 8.230 nan 0.000 0.446 129 R N 1.088 121.616 120.500 0.047 0.000 2.115 129 R HA -0.287 4.053 4.340 -0.001 0.000 0.239 129 R C 2.338 178.673 176.300 0.058 0.000 1.133 129 R CA 2.319 58.432 56.100 0.021 0.000 0.935 129 R CB -0.191 30.085 30.300 -0.040 0.000 0.853 129 R HN 0.166 nan 8.270 nan 0.000 0.433 130 K N -0.190 120.282 120.400 0.120 0.000 2.148 130 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 130 K C 2.206 178.874 176.600 0.114 0.000 1.050 130 K CA 1.664 58.023 56.287 0.120 0.000 0.942 130 K CB -0.002 32.594 32.500 0.159 0.000 0.724 130 K HN 0.249 nan 8.250 nan 0.000 0.446 131 M N 0.543 120.212 119.600 0.115 0.000 2.086 131 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 131 M C 1.974 178.318 176.300 0.074 0.000 1.067 131 M CA 1.250 56.616 55.300 0.111 0.000 1.116 131 M CB -0.276 32.362 32.600 0.064 0.000 1.348 131 M HN 0.115 nan 8.290 nan 0.000 0.407 132 I N 0.491 121.085 120.570 0.040 0.000 2.226 132 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 132 I C 2.383 178.519 176.117 0.032 0.000 1.100 132 I CA 1.532 62.844 61.300 0.020 0.000 1.374 132 I CB -1.308 36.691 38.000 -0.001 0.000 1.057 132 I HN 0.386 nan 8.210 nan 0.000 0.413 133 K N 1.203 121.625 120.400 0.037 0.000 2.032 133 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 133 K C 1.995 178.624 176.600 0.049 0.000 1.048 133 K CA 1.932 58.240 56.287 0.035 0.000 0.927 133 K CB -0.065 32.456 32.500 0.034 0.000 0.712 133 K HN 0.536 nan 8.250 nan 0.000 0.441 134 Q N 0.087 119.932 119.800 0.076 0.000 2.360 134 Q HA 0.028 4.367 4.340 -0.001 0.000 0.202 134 Q C -0.407 175.667 176.000 0.123 0.000 0.915 134 Q CA 0.048 55.906 55.803 0.091 0.000 0.943 134 Q CB 0.259 29.060 28.738 0.104 0.000 1.064 134 Q HN 0.174 nan 8.270 nan 0.000 0.511 135 R N -0.742 119.824 120.500 0.110 0.000 3.422 135 R HA -0.201 4.138 4.340 -0.001 0.000 0.267 135 R C -1.598 174.820 176.300 0.196 0.000 1.074 135 R CA 1.032 57.196 56.100 0.107 0.000 0.718 135 R CB -2.109 28.239 30.300 0.081 0.000 1.157 135 R HN 0.608 nan 8.270 nan 0.000 0.440 136 W N -0.699 120.601 121.300 -0.000 0.000 3.615 136 W HA 0.540 5.200 4.660 -0.001 0.000 0.319 136 W C -0.654 175.864 176.519 -0.002 0.000 1.172 136 W CA 0.091 57.434 57.345 -0.002 0.000 1.240 136 W CB 1.866 31.326 29.460 -0.000 0.000 1.313 136 W HN 0.235 nan 8.180 nan 0.000 0.487 137 G N 4.085 112.606 108.800 -0.465 0.000 2.616 137 G HA2 0.647 4.606 3.960 -0.001 0.000 0.294 137 G HA3 0.647 4.606 3.960 -0.001 0.000 0.294 137 G C -2.114 172.395 174.900 -0.652 0.000 1.489 137 G CA -1.144 43.740 45.100 -0.360 0.000 0.836 137 G HN 0.230 nan 8.290 nan 0.000 0.527 138 R N 0.486 120.727 120.500 -0.431 0.000 2.502 138 R HA 0.529 4.869 4.340 -0.001 0.000 0.300 138 R C -1.072 175.145 176.300 -0.138 0.000 0.984 138 R CA -0.719 55.184 56.100 -0.328 0.000 0.882 138 R CB 1.837 31.944 30.300 -0.320 0.000 1.180 138 R HN 0.498 nan 8.270 nan 0.000 0.444 139 I N 2.464 122.968 120.570 -0.111 0.000 2.406 139 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 139 I C -0.341 175.762 176.117 -0.023 0.000 0.999 139 I CA -1.006 60.273 61.300 -0.034 0.000 1.124 139 I CB 2.222 40.218 38.000 -0.007 0.000 1.289 139 I HN 0.089 nan 8.210 nan 0.000 0.441 140 V N 5.977 125.892 119.914 0.003 0.000 2.407 140 V HA 0.374 4.493 4.120 -0.001 0.000 0.291 140 V C -0.415 175.697 176.094 0.031 0.000 1.018 140 V CA -0.828 61.476 62.300 0.007 0.000 0.842 140 V CB 1.479 33.300 31.823 -0.002 0.000 0.996 140 V HN 0.618 nan 8.190 nan 0.000 0.426 141 N N 4.919 123.647 118.700 0.046 0.000 2.422 141 N HA 0.424 5.163 4.740 -0.001 0.000 0.266 141 N C -0.601 174.923 175.510 0.022 0.000 1.007 141 N CA -0.560 52.516 53.050 0.044 0.000 0.941 141 N CB 2.063 40.602 38.487 0.087 0.000 1.115 141 N HN 0.402 nan 8.380 nan 0.000 0.492 142 I N 1.326 121.902 120.570 0.009 0.000 2.363 142 I HA 0.083 4.252 4.170 -0.001 0.000 0.292 142 I C 1.360 177.474 176.117 -0.005 0.000 1.075 142 I CA 0.271 61.577 61.300 0.010 0.000 1.333 142 I CB 0.003 38.014 38.000 0.018 0.000 1.415 142 I HN 0.405 nan 8.210 nan 0.000 0.502 143 S N 4.701 120.404 115.700 0.005 0.000 2.430 143 S HA 0.651 5.121 4.470 -0.001 0.000 0.246 143 S C 0.084 174.696 174.600 0.021 0.000 1.155 143 S CA -0.196 58.000 58.200 -0.008 0.000 1.054 143 S CB 1.123 64.359 63.200 0.060 0.000 1.154 143 S HN 0.712 nan 8.310 nan 0.000 0.482 144 S N -1.280 114.462 115.700 0.070 0.000 2.580 144 S HA 0.255 4.724 4.470 -0.001 0.000 0.281 144 S C 0.223 174.927 174.600 0.174 0.000 1.129 144 S CA -0.004 58.263 58.200 0.111 0.000 0.862 144 S CB 0.840 64.128 63.200 0.146 0.000 1.090 144 S HN 0.811 nan 8.310 nan 0.000 0.451 145 V N 4.256 124.238 119.914 0.114 0.000 2.453 145 V HA -0.129 3.990 4.120 -0.001 0.000 0.252 145 V C 2.201 178.321 176.094 0.043 0.000 1.068 145 V CA 3.008 65.335 62.300 0.044 0.000 1.070 145 V CB -0.502 31.270 31.823 -0.085 0.000 0.664 145 V HN 1.192 nan 8.190 nan 0.000 0.461 146 V N -0.874 119.096 119.914 0.093 0.000 2.970 146 V HA 0.105 4.224 4.120 -0.001 0.000 0.260 146 V C 2.414 178.514 176.094 0.010 0.000 1.100 146 V CA 1.781 64.131 62.300 0.083 0.000 1.122 146 V CB -1.403 30.534 31.823 0.189 0.000 0.721 146 V HN 0.450 nan 8.190 nan 0.000 0.483 147 G N -0.574 108.212 108.800 -0.024 0.000 2.471 147 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.219 147 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.219 147 G C 1.209 175.890 174.900 -0.366 0.000 1.125 147 G CA 1.035 46.010 45.100 -0.209 0.000 0.775 147 G HN 0.592 nan 8.290 nan 0.000 0.548 148 F N 0.376 120.197 119.950 -0.215 0.000 2.500 148 F HA 0.116 4.642 4.527 -0.001 0.000 0.285 148 F C 2.963 178.554 175.800 -0.350 0.000 1.088 148 F CA 1.258 59.063 58.000 -0.326 0.000 1.432 148 F CB -0.047 38.545 39.000 -0.679 0.000 1.131 148 F HN 0.124 nan 8.300 nan 0.000 0.582 149 T N -2.394 112.051 114.554 -0.181 0.000 3.051 149 T HA 0.472 4.822 4.350 -0.001 0.000 0.255 149 T C 1.190 175.888 174.700 -0.002 0.000 1.085 149 T CA 0.463 62.508 62.100 -0.091 0.000 1.109 149 T CB -0.363 68.455 68.868 -0.083 0.000 0.921 149 T HN 0.433 nan 8.240 nan 0.000 0.488 150 G N 1.026 109.824 108.800 -0.003 0.000 2.787 150 G HA2 0.046 4.005 3.960 -0.001 0.000 0.685 150 G HA3 0.046 4.005 3.960 -0.001 0.000 0.685 150 G C -0.898 174.047 174.900 0.074 0.000 1.437 150 G CA -0.379 44.740 45.100 0.031 0.000 0.872 150 G HN 0.833 nan 8.290 nan 0.000 0.566 151 N N -1.256 117.503 118.700 0.097 0.000 2.452 151 N HA 0.448 5.187 4.740 -0.001 0.000 0.277 151 N C -0.204 175.377 175.510 0.119 0.000 1.078 151 N CA -0.138 52.988 53.050 0.126 0.000 0.947 151 N CB 2.014 40.599 38.487 0.162 0.000 1.655 151 N HN 0.912 nan 8.380 nan 0.000 0.490 152 V N 2.641 122.621 119.914 0.110 0.000 2.617 152 V HA 0.281 4.400 4.120 -0.001 0.000 0.304 152 V C 1.672 177.831 176.094 0.108 0.000 1.040 152 V CA 1.747 64.107 62.300 0.100 0.000 1.149 152 V CB 0.401 32.276 31.823 0.087 0.000 0.914 152 V HN 1.029 nan 8.190 nan 0.000 0.487 153 G N 3.988 112.859 108.800 0.117 0.000 2.179 153 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 153 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 153 G C 0.353 175.329 174.900 0.127 0.000 0.977 153 G CA 0.469 45.638 45.100 0.115 0.000 0.641 153 G HN 0.727 nan 8.290 nan 0.000 0.533 154 Q N -0.471 119.421 119.800 0.152 0.000 2.144 154 Q HA 0.428 4.767 4.340 -0.001 0.000 0.305 154 Q C 1.763 177.891 176.000 0.214 0.000 0.876 154 Q CA -0.022 55.889 55.803 0.181 0.000 1.130 154 Q CB 1.096 29.948 28.738 0.190 0.000 1.267 154 Q HN 0.309 nan 8.270 nan 0.000 0.433 155 V N 1.350 121.414 119.914 0.251 0.000 2.392 155 V HA -0.343 3.776 4.120 -0.001 0.000 0.249 155 V C 2.158 178.449 176.094 0.329 0.000 1.059 155 V CA 2.421 64.898 62.300 0.296 0.000 1.051 155 V CB -0.498 31.568 31.823 0.404 0.000 0.658 155 V HN 0.616 nan 8.190 nan 0.000 0.455 156 N N 0.269 119.162 118.700 0.322 0.000 2.058 156 N HA -0.262 4.477 4.740 -0.001 0.000 0.191 156 N C 1.892 177.345 175.510 -0.095 0.000 1.037 156 N CA 2.259 55.303 53.050 -0.010 0.000 0.848 156 N CB -1.071 37.417 38.487 0.001 0.000 1.021 156 N HN 0.517 nan 8.380 nan 0.000 0.422 157 Y N 1.152 121.406 120.300 -0.078 0.000 2.145 157 Y HA -0.123 4.426 4.550 -0.001 0.000 0.286 157 Y C 2.961 178.817 175.900 -0.072 0.000 1.145 157 Y CA 1.900 59.950 58.100 -0.084 0.000 1.148 157 Y CB -0.754 37.684 38.460 -0.037 0.000 0.981 157 Y HN 0.204 nan 8.280 nan 0.000 0.507 158 S N -1.162 114.545 115.700 0.011 0.000 2.368 158 S HA -0.207 4.262 4.470 -0.001 0.000 0.225 158 S C 2.017 176.531 174.600 -0.143 0.000 1.030 158 S CA 2.001 60.152 58.200 -0.081 0.000 0.999 158 S CB -0.770 62.446 63.200 0.027 0.000 0.844 158 S HN 0.646 nan 8.310 nan 0.000 0.459 159 T N 1.536 116.039 114.554 -0.086 0.000 2.665 159 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 159 T C 2.151 176.736 174.700 -0.190 0.000 1.035 159 T CA 2.190 64.235 62.100 -0.092 0.000 1.151 159 T CB -1.078 67.781 68.868 -0.015 0.000 0.862 159 T HN 0.863 nan 8.240 nan 0.000 0.438 160 T N 0.424 114.810 114.554 -0.280 0.000 2.857 160 T HA -0.008 4.341 4.350 -0.001 0.000 0.266 160 T C 1.927 176.441 174.700 -0.309 0.000 1.048 160 T CA 0.639 62.560 62.100 -0.299 0.000 1.139 160 T CB -0.123 68.550 68.868 -0.324 0.000 0.874 160 T HN 0.132 nan 8.240 nan 0.000 0.455 161 K N 1.588 121.746 120.400 -0.402 0.000 2.155 161 K HA 0.287 4.606 4.320 -0.001 0.000 0.203 161 K C 2.653 179.083 176.600 -0.284 0.000 1.052 161 K CA 1.206 57.275 56.287 -0.363 0.000 0.948 161 K CB -0.889 31.333 32.500 -0.462 0.000 0.728 161 K HN 0.538 nan 8.250 nan 0.000 0.448 162 A N 0.973 123.615 122.820 -0.296 0.000 1.897 162 A HA -0.018 4.301 4.320 -0.001 0.000 0.215 162 A C 2.474 179.932 177.584 -0.209 0.000 1.181 162 A CA 1.819 53.662 52.037 -0.324 0.000 0.620 162 A CB -1.061 17.776 19.000 -0.273 0.000 0.821 162 A HN 0.340 nan 8.150 nan 0.000 0.443 163 G N -0.024 108.681 108.800 -0.158 0.000 2.442 163 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.219 163 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.219 163 G C 1.476 176.350 174.900 -0.045 0.000 1.141 163 G CA 1.060 46.105 45.100 -0.092 0.000 0.763 163 G HN 0.439 nan 8.290 nan 0.000 0.554 164 L N 0.504 121.675 121.223 -0.087 0.000 2.265 164 L HA -0.059 4.280 4.340 -0.001 0.000 0.215 164 L C 2.557 179.472 176.870 0.076 0.000 1.117 164 L CA 0.149 54.979 54.840 -0.016 0.000 0.782 164 L CB -0.261 41.747 42.059 -0.086 0.000 0.914 164 L HN 0.165 nan 8.230 nan 0.000 0.441 165 I N -0.266 120.301 120.570 -0.005 0.000 2.286 165 I HA -0.100 4.069 4.170 -0.001 0.000 0.245 165 I C 2.678 178.820 176.117 0.041 0.000 1.104 165 I CA 1.483 62.793 61.300 0.017 0.000 1.397 165 I CB -1.997 35.966 38.000 -0.063 0.000 1.072 165 I HN 0.175 nan 8.210 nan 0.000 0.417 166 G N 0.636 109.453 108.800 0.028 0.000 2.421 166 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 166 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 166 G C 1.757 176.701 174.900 0.073 0.000 1.171 166 G CA 0.541 45.663 45.100 0.036 0.000 0.775 166 G HN 0.302 nan 8.290 nan 0.000 0.543 167 F N 2.113 122.045 119.950 -0.030 0.000 2.065 167 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 167 F C 2.905 178.699 175.800 -0.011 0.000 1.112 167 F CA 2.341 60.334 58.000 -0.012 0.000 1.212 167 F CB -0.574 38.421 39.000 -0.008 0.000 0.975 167 F HN 0.127 nan 8.300 nan 0.000 0.476 168 T N 0.627 115.255 114.554 0.124 0.000 2.674 168 T HA -0.204 4.145 4.350 -0.001 0.000 0.265 168 T C 1.954 176.610 174.700 -0.073 0.000 1.039 168 T CA 1.854 63.963 62.100 0.015 0.000 1.150 168 T CB -0.277 68.640 68.868 0.081 0.000 0.864 168 T HN 0.247 nan 8.240 nan 0.000 0.427 169 K N 0.861 121.239 120.400 -0.037 0.000 2.097 169 K HA 0.006 4.326 4.320 -0.001 0.000 0.205 169 K C 2.798 179.348 176.600 -0.083 0.000 1.050 169 K CA 1.178 57.437 56.287 -0.048 0.000 0.938 169 K CB -0.152 32.339 32.500 -0.015 0.000 0.718 169 K HN 0.154 nan 8.250 nan 0.000 0.442 170 S N 1.448 117.086 115.700 -0.103 0.000 2.355 170 S HA -0.108 4.361 4.470 -0.001 0.000 0.222 170 S C 1.827 176.324 174.600 -0.172 0.000 1.031 170 S CA 0.828 58.956 58.200 -0.120 0.000 0.993 170 S CB -0.196 62.939 63.200 -0.108 0.000 0.859 170 S HN 0.147 nan 8.310 nan 0.000 0.453 171 L N 1.939 122.991 121.223 -0.284 0.000 2.083 171 L HA 0.036 4.375 4.340 -0.001 0.000 0.209 171 L C 2.324 179.073 176.870 -0.202 0.000 1.083 171 L CA 1.638 56.293 54.840 -0.309 0.000 0.752 171 L CB -1.036 40.703 42.059 -0.534 0.000 0.899 171 L HN 0.254 nan 8.230 nan 0.000 0.433 172 A N -0.669 122.048 122.820 -0.172 0.000 1.908 172 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 172 A C 2.347 179.861 177.584 -0.117 0.000 1.181 172 A CA 1.998 53.954 52.037 -0.135 0.000 0.627 172 A CB -0.484 18.447 19.000 -0.116 0.000 0.818 172 A HN 0.485 nan 8.150 nan 0.000 0.445 173 K N -0.476 119.861 120.400 -0.104 0.000 2.057 173 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 173 K C 1.982 178.535 176.600 -0.079 0.000 1.049 173 K CA 1.514 57.751 56.287 -0.083 0.000 0.931 173 K CB -0.180 32.279 32.500 -0.069 0.000 0.714 173 K HN 0.606 nan 8.250 nan 0.000 0.440 174 E N 0.574 120.721 120.200 -0.089 0.000 2.106 174 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 174 E C 1.784 178.340 176.600 -0.074 0.000 0.984 174 E CA 0.854 57.208 56.400 -0.077 0.000 0.806 174 E CB 0.095 29.744 29.700 -0.085 0.000 0.750 174 E HN 0.271 nan 8.360 nan 0.000 0.458 175 L N -0.140 121.029 121.223 -0.091 0.000 2.585 175 L HA 0.179 4.518 4.340 -0.001 0.000 0.226 175 L C 2.322 179.142 176.870 -0.083 0.000 1.113 175 L CA -0.027 54.762 54.840 -0.086 0.000 0.876 175 L CB -0.092 41.906 42.059 -0.102 0.000 1.072 175 L HN 0.058 nan 8.230 nan 0.000 0.468 176 A N 1.543 124.312 122.820 -0.085 0.000 1.917 176 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 176 A C -0.051 177.500 177.584 -0.055 0.000 1.182 176 A CA 1.642 53.630 52.037 -0.082 0.000 0.633 176 A CB -1.666 17.284 19.000 -0.085 0.000 0.819 176 A HN 0.277 nan 8.150 nan 0.000 0.448 177 P HA -0.108 nan 4.420 nan 0.000 0.221 177 P C 1.001 178.290 177.300 -0.018 0.000 1.145 177 P CA 0.833 63.919 63.100 -0.024 0.000 0.795 177 P CB 0.042 31.729 31.700 -0.022 0.000 0.775 178 R N -1.430 119.053 120.500 -0.028 0.000 2.359 178 R HA 0.161 4.500 4.340 -0.001 0.000 0.231 178 R C 0.400 176.685 176.300 -0.025 0.000 0.913 178 R CA -0.198 55.891 56.100 -0.018 0.000 1.075 178 R CB -1.327 28.961 30.300 -0.021 0.000 1.087 178 R HN 0.096 nan 8.270 nan 0.000 0.515 179 N N -0.067 118.606 118.700 -0.046 0.000 2.741 179 N HA -0.161 4.578 4.740 -0.001 0.000 0.250 179 N C -1.312 174.098 175.510 -0.166 0.000 1.115 179 N CA 0.504 53.508 53.050 -0.077 0.000 0.724 179 N CB -1.018 37.458 38.487 -0.018 0.000 1.090 179 N HN -0.040 nan 8.380 nan 0.000 0.558 180 V N 1.888 121.710 119.914 -0.154 0.000 2.333 180 V HA 0.351 4.470 4.120 -0.001 0.000 0.274 180 V C 0.680 176.646 176.094 -0.213 0.000 1.028 180 V CA -0.576 61.601 62.300 -0.204 0.000 0.851 180 V CB 1.135 32.881 31.823 -0.129 0.000 1.000 180 V HN 0.158 nan 8.190 nan 0.000 0.456 181 L N 5.887 126.939 121.223 -0.284 0.000 2.289 181 L HA 0.628 4.967 4.340 -0.001 0.000 0.285 181 L C -0.512 176.242 176.870 -0.194 0.000 1.049 181 L CA -0.641 54.057 54.840 -0.238 0.000 0.804 181 L CB 1.523 43.417 42.059 -0.274 0.000 1.195 181 L HN 0.320 nan 8.230 nan 0.000 0.428 182 V N 3.218 123.043 119.914 -0.148 0.000 2.444 182 V HA 0.507 4.626 4.120 -0.001 0.000 0.294 182 V C -0.279 175.767 176.094 -0.079 0.000 1.022 182 V CA -0.617 61.620 62.300 -0.106 0.000 0.850 182 V CB 1.496 33.251 31.823 -0.113 0.000 0.992 182 V HN 0.770 nan 8.190 nan 0.000 0.426 183 N N 2.096 120.766 118.700 -0.051 0.000 2.571 183 N HA 0.848 5.588 4.740 -0.001 0.000 0.273 183 N C -0.801 174.713 175.510 0.006 0.000 1.340 183 N CA -0.455 52.577 53.050 -0.029 0.000 0.789 183 N CB 2.705 41.161 38.487 -0.051 0.000 1.514 183 N HN 0.744 nan 8.380 nan 0.000 0.499 184 A N 0.301 123.130 122.820 0.015 0.000 2.374 184 A HA 0.731 5.050 4.320 -0.001 0.000 0.317 184 A C -0.896 176.686 177.584 -0.003 0.000 1.094 184 A CA -0.530 51.520 52.037 0.022 0.000 0.765 184 A CB 1.179 20.207 19.000 0.048 0.000 1.268 184 A HN 0.296 nan 8.150 nan 0.000 0.438 185 V N 0.887 120.800 119.914 -0.003 0.000 2.495 185 V HA 0.672 4.791 4.120 -0.001 0.000 0.298 185 V C 0.275 176.349 176.094 -0.033 0.000 1.031 185 V CA -0.138 62.151 62.300 -0.020 0.000 0.871 185 V CB 1.622 33.454 31.823 0.015 0.000 0.988 185 V HN 1.260 nan 8.190 nan 0.000 0.432 186 A N 7.071 129.831 122.820 -0.100 0.000 2.644 186 A HA 0.788 5.107 4.320 -0.001 0.000 0.343 186 A C -2.733 174.846 177.584 -0.009 0.000 1.324 186 A CA -1.595 50.400 52.037 -0.069 0.000 0.846 186 A CB 0.382 19.239 19.000 -0.239 0.000 1.128 186 A HN 0.601 nan 8.150 nan 0.000 0.484 187 P HA 0.293 nan 4.420 nan 0.000 0.272 187 P C 0.944 178.266 177.300 0.037 0.000 1.223 187 P CA 0.213 63.338 63.100 0.042 0.000 0.784 187 P CB 1.200 32.932 31.700 0.054 0.000 0.923 188 G N 0.908 109.713 108.800 0.010 0.000 3.229 188 G HA2 0.238 4.197 3.960 -0.001 0.000 0.165 188 G HA3 0.238 4.197 3.960 -0.001 0.000 0.165 188 G C -0.831 174.083 174.900 0.023 0.000 1.753 188 G CA -0.139 44.897 45.100 -0.106 0.000 1.054 188 G HN 0.323 nan 8.290 nan 0.000 0.544 189 F N 1.160 121.149 119.950 0.065 0.000 2.390 189 F HA 0.480 5.007 4.527 -0.001 0.000 0.361 189 F C 0.102 175.896 175.800 -0.011 0.000 1.124 189 F CA -1.501 56.490 58.000 -0.015 0.000 1.149 189 F CB 0.934 39.998 39.000 0.107 0.000 1.160 189 F HN -0.129 nan 8.300 nan 0.000 0.501 190 I N 2.292 122.892 120.570 0.049 0.000 2.441 190 I HA 0.209 4.378 4.170 -0.001 0.000 0.295 190 I C 0.157 176.185 176.117 -0.148 0.000 0.994 190 I CA -0.998 60.309 61.300 0.012 0.000 1.144 190 I CB 1.633 39.647 38.000 0.024 0.000 1.314 190 I HN 0.526 nan 8.210 nan 0.000 0.445 191 E N 4.618 124.780 120.200 -0.063 0.000 2.180 191 E HA 0.325 4.674 4.350 -0.001 0.000 0.283 191 E C -0.385 176.185 176.600 -0.049 0.000 1.061 191 E CA -0.171 56.171 56.400 -0.097 0.000 0.861 191 E CB 0.732 30.492 29.700 0.101 0.000 1.056 191 E HN 0.770 nan 8.360 nan 0.000 0.407 192 T N 0.491 114.993 114.554 -0.085 0.000 2.883 192 T HA 0.186 4.535 4.350 -0.001 0.000 0.284 192 T C 0.740 175.415 174.700 -0.042 0.000 1.041 192 T CA -0.295 61.776 62.100 -0.049 0.000 1.007 192 T CB 0.975 69.809 68.868 -0.057 0.000 1.220 192 T HN 0.413 nan 8.240 nan 0.000 0.552 193 D N 0.396 120.780 120.400 -0.027 0.000 2.221 193 D HA -0.140 4.499 4.640 -0.001 0.000 0.204 193 D C 1.697 177.978 176.300 -0.033 0.000 0.982 193 D CA 1.039 55.027 54.000 -0.020 0.000 0.857 193 D CB -0.459 40.333 40.800 -0.013 0.000 0.934 193 D HN 0.276 nan 8.370 nan 0.000 0.475 194 M N 0.353 119.922 119.600 -0.051 0.000 2.476 194 M HA 0.009 4.488 4.480 -0.001 0.000 0.262 194 M C 1.605 177.856 176.300 -0.080 0.000 1.079 194 M CA 0.879 56.142 55.300 -0.063 0.000 1.104 194 M CB -1.046 31.509 32.600 -0.075 0.000 1.409 194 M HN 0.050 nan 8.290 nan 0.000 0.467 195 T N 1.197 115.691 114.554 -0.100 0.000 2.881 195 T HA -0.052 4.297 4.350 -0.001 0.000 0.270 195 T C 1.869 176.543 174.700 -0.043 0.000 1.068 195 T CA 1.332 63.359 62.100 -0.122 0.000 1.131 195 T CB -0.226 68.538 68.868 -0.173 0.000 0.871 195 T HN 0.508 nan 8.240 nan 0.000 0.479 196 A N 0.979 123.786 122.820 -0.021 0.000 2.125 196 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 196 A C 2.374 179.959 177.584 0.002 0.000 1.156 196 A CA 0.980 53.019 52.037 0.003 0.000 0.671 196 A CB -0.686 18.316 19.000 0.003 0.000 0.794 196 A HN 0.430 nan 8.150 nan 0.000 0.459 197 V N -0.081 119.826 119.914 -0.013 0.000 3.129 197 V HA 0.027 4.146 4.120 -0.001 0.000 0.259 197 V C 1.114 177.208 176.094 0.000 0.000 1.116 197 V CA 0.306 62.600 62.300 -0.010 0.000 1.127 197 V CB -0.931 30.879 31.823 -0.022 0.000 0.742 197 V HN 0.447 nan 8.190 nan 0.000 0.474 198 L N 1.312 122.539 121.223 0.006 0.000 2.452 198 L HA 0.235 4.575 4.340 -0.001 0.000 0.267 198 L C 0.952 177.848 176.870 0.042 0.000 1.188 198 L CA 0.137 54.997 54.840 0.032 0.000 0.821 198 L CB 0.695 42.790 42.059 0.060 0.000 1.102 198 L HN 0.330 nan 8.230 nan 0.000 0.470 199 S N 0.839 116.562 115.700 0.039 0.000 2.585 199 S HA 0.073 4.542 4.470 -0.001 0.000 0.273 199 S C 0.875 175.502 174.600 0.044 0.000 1.339 199 S CA -0.666 57.552 58.200 0.030 0.000 1.028 199 S CB 1.157 64.365 63.200 0.015 0.000 0.906 199 S HN 0.608 nan 8.310 nan 0.000 0.528 200 E N 1.968 122.190 120.200 0.036 0.000 2.153 200 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 200 E C 1.801 178.418 176.600 0.029 0.000 0.988 200 E CA 1.454 57.879 56.400 0.041 0.000 0.811 200 E CB -0.229 29.488 29.700 0.028 0.000 0.746 200 E HN 0.844 nan 8.360 nan 0.000 0.466 201 E N 0.598 120.804 120.200 0.009 0.000 2.017 201 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 201 E C 2.424 179.004 176.600 -0.034 0.000 0.997 201 E CA 1.425 57.818 56.400 -0.012 0.000 0.804 201 E CB -0.372 29.317 29.700 -0.019 0.000 0.757 201 E HN 0.378 nan 8.360 nan 0.000 0.448 202 I N -0.086 120.456 120.570 -0.046 0.000 2.315 202 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 202 I C 2.423 178.489 176.117 -0.086 0.000 1.117 202 I CA 1.405 62.620 61.300 -0.142 0.000 1.404 202 I CB -0.197 37.720 38.000 -0.138 0.000 1.071 202 I HN -0.093 nan 8.210 nan 0.000 0.419 203 K N 0.807 121.279 120.400 0.120 0.000 2.103 203 K HA -0.293 4.026 4.320 -0.001 0.000 0.207 203 K C 2.341 179.080 176.600 0.233 0.000 1.048 203 K CA 2.012 58.495 56.287 0.326 0.000 0.930 203 K CB -0.213 32.459 32.500 0.286 0.000 0.716 203 K HN 0.371 nan 8.250 nan 0.000 0.444 204 Q N 1.059 120.904 119.800 0.075 0.000 2.119 204 Q HA -0.081 4.258 4.340 -0.001 0.000 0.201 204 Q C 1.541 177.543 176.000 0.003 0.000 0.972 204 Q CA 1.760 57.571 55.803 0.013 0.000 0.847 204 Q CB 0.110 28.845 28.738 -0.005 0.000 0.903 204 Q HN 0.306 nan 8.270 nan 0.000 0.433 205 K N -1.021 119.347 120.400 -0.053 0.000 2.057 205 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 205 K C 1.981 178.561 176.600 -0.033 0.000 1.049 205 K CA 1.432 57.658 56.287 -0.102 0.000 0.931 205 K CB -0.247 32.116 32.500 -0.228 0.000 0.714 205 K HN 0.241 nan 8.250 nan 0.000 0.440 206 Y N 1.503 121.861 120.300 0.096 0.000 2.114 206 Y HA -0.172 4.377 4.550 -0.001 0.000 0.284 206 Y C 2.123 178.195 175.900 0.287 0.000 1.143 206 Y CA 1.167 59.372 58.100 0.175 0.000 1.135 206 Y CB -0.342 38.144 38.460 0.043 0.000 0.980 206 Y HN -0.049 nan 8.280 nan 0.000 0.499 207 K N 0.181 120.728 120.400 0.245 0.000 2.211 207 K HA -0.216 4.103 4.320 -0.001 0.000 0.204 207 K C 1.725 178.359 176.600 0.058 0.000 1.047 207 K CA 1.671 57.945 56.287 -0.021 0.000 0.935 207 K CB -0.230 32.096 32.500 -0.290 0.000 0.728 207 K HN 0.488 nan 8.250 nan 0.000 0.452 208 E N 0.595 120.845 120.200 0.083 0.000 2.347 208 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 208 E C 1.606 178.269 176.600 0.105 0.000 1.008 208 E CA 0.576 57.015 56.400 0.066 0.000 0.852 208 E CB 0.133 29.857 29.700 0.041 0.000 0.783 208 E HN 0.353 nan 8.360 nan 0.000 0.505 209 Q N -0.015 119.901 119.800 0.193 0.000 2.432 209 Q HA 0.065 4.404 4.340 -0.001 0.000 0.205 209 Q C 0.217 176.298 176.000 0.135 0.000 0.945 209 Q CA 0.406 56.329 55.803 0.200 0.000 0.924 209 Q CB 0.359 29.307 28.738 0.350 0.000 1.016 209 Q HN 0.266 nan 8.270 nan 0.000 0.503 210 I N 1.158 121.804 120.570 0.127 0.000 2.328 210 I HA 0.145 4.314 4.170 -0.001 0.000 0.287 210 I C -1.898 174.242 176.117 0.038 0.000 1.012 210 I CA -2.233 59.114 61.300 0.078 0.000 1.195 210 I CB 1.543 39.608 38.000 0.108 0.000 1.350 210 I HN -0.181 nan 8.210 nan 0.000 0.464 211 P HA -0.169 nan 4.420 nan 0.000 0.216 211 P C 1.661 178.963 177.300 0.004 0.000 1.153 211 P CA 1.351 64.456 63.100 0.008 0.000 0.858 211 P CB 0.244 31.944 31.700 -0.001 0.000 0.789 212 L N -2.401 118.826 121.223 0.006 0.000 2.456 212 L HA -0.011 4.328 4.340 -0.001 0.000 0.224 212 L C 1.572 178.438 176.870 -0.007 0.000 1.148 212 L CA 1.038 55.880 54.840 0.003 0.000 0.825 212 L CB -1.234 40.832 42.059 0.012 0.000 0.937 212 L HN 0.191 nan 8.230 nan 0.000 0.450 213 G N 1.274 110.066 108.800 -0.012 0.000 2.153 213 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.252 213 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.252 213 G C 0.264 175.109 174.900 -0.092 0.000 0.994 213 G CA 0.632 45.707 45.100 -0.041 0.000 0.698 213 G HN 0.583 nan 8.290 nan 0.000 0.521 214 R N -1.855 118.594 120.500 -0.085 0.000 2.680 214 R HA 0.714 5.053 4.340 -0.001 0.000 0.269 214 R C -0.611 175.669 176.300 -0.034 0.000 1.026 214 R CA -1.265 54.757 56.100 -0.129 0.000 0.889 214 R CB 0.760 31.039 30.300 -0.036 0.000 1.241 214 R HN 0.009 nan 8.270 nan 0.000 0.463 215 F N 0.741 120.749 119.950 0.097 0.000 2.496 215 F HA 0.400 4.926 4.527 -0.001 0.000 0.344 215 F C 1.515 177.360 175.800 0.075 0.000 1.155 215 F CA 0.636 58.701 58.000 0.108 0.000 1.302 215 F CB 0.582 39.637 39.000 0.093 0.000 1.159 215 F HN 0.765 nan 8.300 nan 0.000 0.595 216 G N 0.299 109.272 108.800 0.289 0.000 2.504 216 G HA2 0.464 4.424 3.960 -0.001 0.000 0.288 216 G HA3 0.464 4.424 3.960 -0.001 0.000 0.288 216 G C -0.645 174.339 174.900 0.139 0.000 1.182 216 G CA -0.545 44.653 45.100 0.163 0.000 0.894 216 G HN 0.775 nan 8.290 nan 0.000 0.521 217 S N 0.978 116.736 115.700 0.097 0.000 2.646 217 S HA 0.444 4.914 4.470 -0.001 0.000 0.276 217 S C -1.686 172.949 174.600 0.058 0.000 1.222 217 S CA -1.126 57.120 58.200 0.076 0.000 1.014 217 S CB 2.287 65.526 63.200 0.066 0.000 0.991 217 S HN 0.215 nan 8.310 nan 0.000 0.533 218 P HA -0.139 nan 4.420 nan 0.000 0.216 218 P C 1.319 178.642 177.300 0.039 0.000 1.150 218 P CA 1.302 64.424 63.100 0.036 0.000 0.843 218 P CB 0.063 31.779 31.700 0.028 0.000 0.787 219 E N 0.026 120.252 120.200 0.043 0.000 2.110 219 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 219 E C 1.747 178.372 176.600 0.042 0.000 0.988 219 E CA 0.973 57.398 56.400 0.043 0.000 0.804 219 E CB -0.205 29.523 29.700 0.047 0.000 0.745 219 E HN 0.308 nan 8.360 nan 0.000 0.458 220 E N -0.218 120.009 120.200 0.045 0.000 2.153 220 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 220 E C 2.124 178.750 176.600 0.044 0.000 0.988 220 E CA 1.169 57.595 56.400 0.043 0.000 0.811 220 E CB 0.183 29.911 29.700 0.047 0.000 0.746 220 E HN 0.169 nan 8.360 nan 0.000 0.466 221 V N 1.285 121.226 119.914 0.045 0.000 2.323 221 V HA -0.228 3.891 4.120 -0.001 0.000 0.244 221 V C 2.348 178.469 176.094 0.045 0.000 1.041 221 V CA 1.723 64.050 62.300 0.044 0.000 1.025 221 V CB -0.675 31.173 31.823 0.041 0.000 0.656 221 V HN 0.300 nan 8.190 nan 0.000 0.451 222 A N 0.486 123.330 122.820 0.039 0.000 1.908 222 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 222 A C 2.054 179.666 177.584 0.047 0.000 1.181 222 A CA 2.139 54.197 52.037 0.035 0.000 0.627 222 A CB -0.757 18.258 19.000 0.024 0.000 0.818 222 A HN 0.577 nan 8.150 nan 0.000 0.445 223 N N 0.110 118.841 118.700 0.051 0.000 2.149 223 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 223 N C 1.626 177.198 175.510 0.103 0.000 1.019 223 N CA 1.700 54.788 53.050 0.064 0.000 0.857 223 N CB -0.501 38.014 38.487 0.047 0.000 0.997 223 N HN 0.315 nan 8.380 nan 0.000 0.426 224 V N 0.231 120.205 119.914 0.100 0.000 2.453 224 V HA -0.098 4.021 4.120 -0.001 0.000 0.247 224 V C 2.393 178.597 176.094 0.183 0.000 1.048 224 V CA 0.830 63.224 62.300 0.158 0.000 1.049 224 V CB -0.448 31.441 31.823 0.109 0.000 0.672 224 V HN 0.038 nan 8.190 nan 0.000 0.457 225 V N 0.096 120.072 119.914 0.104 0.000 2.287 225 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 225 V C 2.442 178.575 176.094 0.066 0.000 1.053 225 V CA 2.189 64.530 62.300 0.068 0.000 1.027 225 V CB -0.665 31.182 31.823 0.041 0.000 0.646 225 V HN 0.518 nan 8.190 nan 0.000 0.447 226 L N 0.034 121.305 121.223 0.081 0.000 2.013 226 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 226 L C 2.233 179.174 176.870 0.117 0.000 1.073 226 L CA 2.319 57.208 54.840 0.082 0.000 0.753 226 L CB -0.968 41.136 42.059 0.076 0.000 0.890 226 L HN 0.388 nan 8.230 nan 0.000 0.432 227 F N -0.039 119.926 119.950 0.026 0.000 2.065 227 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 227 F C 2.061 177.880 175.800 0.033 0.000 1.112 227 F CA 2.088 60.106 58.000 0.030 0.000 1.212 227 F CB -0.697 38.317 39.000 0.023 0.000 0.975 227 F HN 0.092 nan 8.300 nan 0.000 0.476 228 L N -0.586 120.451 121.223 -0.310 0.000 2.191 228 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 228 L C 2.258 178.975 176.870 -0.255 0.000 1.103 228 L CA 0.994 55.586 54.840 -0.413 0.000 0.769 228 L CB -0.817 41.136 42.059 -0.177 0.000 0.908 228 L HN 0.312 nan 8.230 nan 0.000 0.438 229 C N -0.977 118.259 119.300 -0.107 0.000 2.618 229 C HA 0.071 4.530 4.460 -0.001 0.000 0.264 229 C C 1.797 176.846 174.990 0.098 0.000 1.334 229 C CA -0.177 58.844 59.018 0.004 0.000 1.731 229 C CB -1.111 26.666 27.740 0.061 0.000 1.852 229 C HN 0.552 nan 8.230 nan 0.000 0.566 230 S N 0.434 116.141 115.700 0.011 0.000 2.730 230 S HA 0.314 4.783 4.470 -0.001 0.000 0.284 230 S C 0.685 175.331 174.600 0.076 0.000 1.153 230 S CA -0.173 58.071 58.200 0.072 0.000 0.995 230 S CB 0.739 63.986 63.200 0.078 0.000 1.058 230 S HN 0.234 nan 8.310 nan 0.000 0.552 231 E N 0.379 120.646 120.200 0.112 0.000 2.478 231 E HA 0.071 4.420 4.350 -0.001 0.000 0.198 231 E C 1.525 178.176 176.600 0.086 0.000 1.046 231 E CA 0.361 56.831 56.400 0.117 0.000 0.870 231 E CB -0.493 29.273 29.700 0.109 0.000 0.818 231 E HN 0.623 nan 8.360 nan 0.000 0.527 232 L N -0.386 120.890 121.223 0.088 0.000 2.465 232 L HA 0.012 4.351 4.340 -0.001 0.000 0.224 232 L C 1.575 178.494 176.870 0.083 0.000 1.145 232 L CA 0.704 55.643 54.840 0.165 0.000 0.834 232 L CB -0.105 42.175 42.059 0.370 0.000 0.944 232 L HN -0.050 nan 8.230 nan 0.000 0.451 233 A N -0.900 121.811 122.820 -0.181 0.000 2.594 233 A HA 0.158 4.477 4.320 -0.001 0.000 0.287 233 A C 1.841 179.342 177.584 -0.138 0.000 1.227 233 A CA 0.295 52.128 52.037 -0.339 0.000 0.952 233 A CB -0.098 18.376 19.000 -0.876 0.000 1.161 233 A HN 0.303 nan 8.150 nan 0.000 0.524 234 S N -1.388 114.304 115.700 -0.012 0.000 2.474 234 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 234 S C 1.144 175.809 174.600 0.108 0.000 0.997 234 S CA 1.206 59.427 58.200 0.035 0.000 0.949 234 S CB -0.475 62.780 63.200 0.092 0.000 0.766 234 S HN 0.560 nan 8.310 nan 0.000 0.517 235 Y N 1.362 121.641 120.300 -0.036 0.000 2.555 235 Y HA 0.538 5.087 4.550 -0.001 0.000 0.259 235 Y C -0.128 175.756 175.900 -0.027 0.000 1.179 235 Y CA -1.768 56.318 58.100 -0.023 0.000 1.230 235 Y CB 0.195 38.657 38.460 0.003 0.000 1.146 235 Y HN 0.197 nan 8.280 nan 0.000 0.526 236 I N 0.799 121.324 120.570 -0.075 0.000 2.330 236 I HA 0.317 4.487 4.170 -0.001 0.000 0.289 236 I C 0.023 176.046 176.117 -0.158 0.000 1.001 236 I CA -0.250 60.984 61.300 -0.110 0.000 1.193 236 I CB 1.405 39.374 38.000 -0.052 0.000 1.345 236 I HN -0.081 nan 8.210 nan 0.000 0.461 237 T N 3.458 117.908 114.554 -0.173 0.000 2.923 237 T HA 0.559 4.908 4.350 -0.001 0.000 0.311 237 T C 0.391 175.021 174.700 -0.117 0.000 1.183 237 T CA 0.311 62.321 62.100 -0.150 0.000 1.020 237 T CB 1.550 70.314 68.868 -0.173 0.000 1.165 237 T HN 0.934 nan 8.240 nan 0.000 0.482 238 G N 2.363 111.111 108.800 -0.088 0.000 2.143 238 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.249 238 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.249 238 G C -0.141 174.747 174.900 -0.020 0.000 0.981 238 G CA 0.711 45.777 45.100 -0.057 0.000 0.665 238 G HN 0.893 nan 8.290 nan 0.000 0.528 239 E N -0.255 119.935 120.200 -0.017 0.000 2.212 239 E HA 0.692 5.041 4.350 -0.001 0.000 0.270 239 E C -0.148 176.468 176.600 0.027 0.000 0.956 239 E CA -0.638 55.771 56.400 0.015 0.000 0.825 239 E CB 1.920 31.628 29.700 0.014 0.000 1.167 239 E HN 0.757 nan 8.360 nan 0.000 0.400 240 V N 5.520 125.458 119.914 0.041 0.000 2.459 240 V HA 0.524 4.643 4.120 -0.001 0.000 0.295 240 V C -0.746 175.301 176.094 -0.078 0.000 1.029 240 V CA -0.623 61.661 62.300 -0.025 0.000 0.874 240 V CB 1.029 32.848 31.823 -0.006 0.000 0.985 240 V HN 0.720 nan 8.190 nan 0.000 0.438 241 I N 7.261 127.775 120.570 -0.094 0.000 2.330 241 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 241 I C -0.155 175.877 176.117 -0.141 0.000 1.001 241 I CA -0.587 60.690 61.300 -0.039 0.000 1.193 241 I CB 0.911 38.951 38.000 0.067 0.000 1.345 241 I HN 0.589 nan 8.210 nan 0.000 0.461 242 H N 5.928 124.972 119.070 -0.043 0.000 2.646 242 H HA 0.279 4.834 4.556 -0.001 0.000 0.325 242 H C -0.505 174.805 175.328 -0.028 0.000 1.075 242 H CA -0.180 55.830 56.048 -0.063 0.000 1.421 242 H CB 1.897 31.606 29.762 -0.088 0.000 1.461 242 H HN 0.242 nan 8.280 nan 0.000 0.525 243 V N 4.528 124.488 119.914 0.078 0.000 2.383 243 V HA 0.032 4.151 4.120 -0.001 0.000 0.261 243 V C 0.161 176.283 176.094 0.047 0.000 0.987 243 V CA -0.653 61.678 62.300 0.051 0.000 0.853 243 V CB 0.210 32.056 31.823 0.039 0.000 1.095 243 V HN 0.801 nan 8.190 nan 0.000 0.461 244 N N 1.011 119.735 118.700 0.041 0.000 2.142 244 N HA 0.222 4.961 4.740 -0.001 0.000 0.233 244 N C 1.092 176.606 175.510 0.006 0.000 1.335 244 N CA 0.308 53.364 53.050 0.010 0.000 0.837 244 N CB 0.865 39.346 38.487 -0.010 0.000 1.238 244 N HN 0.624 nan 8.380 nan 0.000 0.501 245 G N -0.350 108.462 108.800 0.020 0.000 2.179 245 G HA2 0.012 3.972 3.960 -0.001 0.000 0.257 245 G HA3 0.012 3.972 3.960 -0.001 0.000 0.257 245 G C 0.936 175.838 174.900 0.004 0.000 1.010 245 G CA 0.673 45.785 45.100 0.019 0.000 0.736 245 G HN 1.548 nan 8.290 nan 0.000 0.513 246 G N -1.639 107.156 108.800 -0.009 0.000 2.179 246 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 246 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 246 G C 1.224 176.109 174.900 -0.024 0.000 0.990 246 G CA 0.923 46.008 45.100 -0.025 0.000 0.646 246 G HN 0.710 nan 8.290 nan 0.000 0.517 247 M N -1.334 118.257 119.600 -0.014 0.000 2.213 247 M HA 0.261 4.740 4.480 -0.001 0.000 0.263 247 M C 1.159 177.503 176.300 0.073 0.000 1.062 247 M CA 1.481 56.781 55.300 0.001 0.000 1.105 247 M CB -0.047 32.504 32.600 -0.081 0.000 1.385 247 M HN 0.389 nan 8.290 nan 0.000 0.417 248 F N 0.000 119.859 119.950 -0.152 0.000 2.286 248 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 248 F CA 0.000 57.874 58.000 -0.210 0.000 1.383 248 F CB 0.000 38.863 39.000 -0.228 0.000 1.145 248 F HN 0.000 nan 8.300 nan 0.000 0.574