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 3e0q_1_A DATA FIRST_RESID 5 DATA SEQUENCE VTANIENVKK VAHHIQKLTS IVPEIGIICG SGLGKLADGV KDKITIPYTK DATA SEQUENCE IPNFPQTSXX XHSGNLIFGT LSGRKVVVMQ GRFHMYEGYS NDTVALPIRV DATA SEQUENCE MKLLGVKILM VSNAAGGLNR SLKLGDFVIL KDHIYLPGLG LNNILVGPNQ DATA SEQUENCE EAFGTRFPAL SNAYDRDLRK LAVQVAEENG FGNLVHQGVY VMNGGPCYET DATA SEQUENCE PAECTMLLNM GCDVVGMSTI PEVVIARHCG IQVFAVSLVT NISVLDVESD DATA SEQUENCE LKPNHEEVLA TGAQRAELMQ SWFEKIIEKL PKD 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.029 176.094 -0.108 0.000 1.182 5 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 5 V CB 0.000 31.765 31.823 -0.097 0.000 1.184 6 T N 5.871 120.376 114.554 -0.081 0.000 2.928 6 T HA 0.425 4.779 4.350 0.007 0.000 0.305 6 T C 1.054 175.696 174.700 -0.097 0.000 1.035 6 T CA 0.585 62.635 62.100 -0.083 0.000 1.145 6 T CB 1.333 70.171 68.868 -0.051 0.000 0.963 6 T HN 1.660 nan 8.240 nan 0.000 0.545 7 A N 3.923 126.662 122.820 -0.135 0.000 2.958 7 A HA 0.203 4.527 4.320 0.007 0.000 0.247 7 A C 0.849 178.376 177.584 -0.096 0.000 1.679 7 A CA -0.828 51.102 52.037 -0.178 0.000 1.345 7 A CB -1.101 17.733 19.000 -0.277 0.000 1.013 7 A HN 0.842 nan 8.150 nan 0.000 0.641 8 N N -0.901 117.806 118.700 0.011 0.000 2.458 8 N HA 0.272 5.016 4.740 0.007 0.000 0.271 8 N C 0.623 176.289 175.510 0.261 0.000 1.210 8 N CA -0.966 52.166 53.050 0.136 0.000 0.978 8 N CB 0.277 38.804 38.487 0.066 0.000 1.206 8 N HN -0.020 nan 8.380 nan 0.000 0.536 9 I N 0.046 120.778 120.570 0.270 0.000 2.264 9 I HA -0.221 3.954 4.170 0.007 0.000 0.248 9 I C 1.470 177.625 176.117 0.063 0.000 1.111 9 I CA 1.609 62.988 61.300 0.131 0.000 1.382 9 I CB -0.661 37.275 38.000 -0.107 0.000 1.060 9 I HN 0.633 nan 8.210 nan 0.000 0.418 10 E N 0.543 120.769 120.200 0.043 0.000 2.031 10 E HA -0.178 4.176 4.350 0.007 0.000 0.193 10 E C 2.016 178.624 176.600 0.014 0.000 0.994 10 E CA 1.569 57.981 56.400 0.021 0.000 0.800 10 E CB -0.444 29.266 29.700 0.017 0.000 0.752 10 E HN 0.473 nan 8.360 nan 0.000 0.447 11 N N 0.078 118.788 118.700 0.017 0.000 2.166 11 N HA -0.109 4.636 4.740 0.007 0.000 0.186 11 N C 1.834 177.339 175.510 -0.008 0.000 1.019 11 N CA 0.961 54.008 53.050 -0.005 0.000 0.856 11 N CB -0.401 38.070 38.487 -0.026 0.000 0.993 11 N HN 0.025 nan 8.380 nan 0.000 0.426 12 V N 1.490 121.421 119.914 0.029 0.000 2.358 12 V HA -0.172 3.952 4.120 0.007 0.000 0.246 12 V C 2.185 178.270 176.094 -0.015 0.000 1.047 12 V CA 1.402 63.728 62.300 0.044 0.000 1.035 12 V CB -0.393 31.542 31.823 0.186 0.000 0.658 12 V HN 0.278 nan 8.190 nan 0.000 0.452 13 K N 0.005 120.361 120.400 -0.073 0.000 2.063 13 K HA -0.192 4.132 4.320 0.007 0.000 0.208 13 K C 2.287 178.605 176.600 -0.470 0.000 1.048 13 K CA 1.445 57.531 56.287 -0.336 0.000 0.928 13 K CB -0.206 32.140 32.500 -0.256 0.000 0.713 13 K HN 0.401 nan 8.250 nan 0.000 0.442 14 K N 0.472 120.781 120.400 -0.152 0.000 2.032 14 K HA -0.137 4.187 4.320 0.007 0.000 0.209 14 K C 2.103 178.715 176.600 0.020 0.000 1.048 14 K CA 1.437 57.712 56.287 -0.020 0.000 0.927 14 K CB -0.184 32.331 32.500 0.024 0.000 0.712 14 K HN -0.036 nan 8.250 nan 0.000 0.441 15 V N 1.383 121.305 119.914 0.013 0.000 2.261 15 V HA -0.269 3.855 4.120 0.007 0.000 0.246 15 V C 2.405 178.561 176.094 0.103 0.000 1.047 15 V CA 2.074 64.424 62.300 0.083 0.000 1.015 15 V CB -0.782 31.111 31.823 0.116 0.000 0.642 15 V HN 0.369 nan 8.190 nan 0.000 0.446 16 A N -0.817 122.017 122.820 0.022 0.000 1.908 16 A HA -0.292 4.032 4.320 0.007 0.000 0.218 16 A C 1.988 179.629 177.584 0.095 0.000 1.181 16 A CA 2.305 54.366 52.037 0.040 0.000 0.627 16 A CB -0.927 18.062 19.000 -0.018 0.000 0.818 16 A HN 0.769 nan 8.150 nan 0.000 0.445 17 H N -2.688 116.430 119.070 0.080 0.000 2.389 17 H HA -0.130 4.430 4.556 0.007 0.000 0.299 17 H C 2.210 177.563 175.328 0.042 0.000 1.081 17 H CA 1.005 57.082 56.048 0.048 0.000 1.345 17 H CB -0.134 29.655 29.762 0.045 0.000 1.393 17 H HN 0.670 nan 8.280 nan 0.000 0.520 18 H N 1.185 120.325 119.070 0.118 0.000 2.353 18 H HA -0.117 4.444 4.556 0.007 0.000 0.300 18 H C 2.186 177.517 175.328 0.005 0.000 1.090 18 H CA 1.566 57.646 56.048 0.053 0.000 1.327 18 H CB -0.022 29.767 29.762 0.043 0.000 1.383 18 H HN 0.326 nan 8.280 nan 0.000 0.508 19 I N 0.766 121.396 120.570 0.101 0.000 2.286 19 I HA -0.274 3.901 4.170 0.007 0.000 0.248 19 I C 2.538 178.559 176.117 -0.161 0.000 1.115 19 I CA 1.162 62.441 61.300 -0.034 0.000 1.392 19 I CB -0.248 37.767 38.000 0.024 0.000 1.065 19 I HN 0.315 nan 8.210 nan 0.000 0.418 20 Q N 0.470 120.227 119.800 -0.071 0.000 2.291 20 Q HA -0.178 4.166 4.340 0.007 0.000 0.205 20 Q C 1.986 177.916 176.000 -0.117 0.000 0.970 20 Q CA 1.068 56.822 55.803 -0.082 0.000 0.876 20 Q CB 0.043 28.790 28.738 0.016 0.000 0.935 20 Q HN 0.415 nan 8.270 nan 0.000 0.455 21 K N -0.029 120.285 120.400 -0.143 0.000 2.296 21 K HA -0.006 4.318 4.320 0.007 0.000 0.200 21 K C 1.461 177.942 176.600 -0.197 0.000 1.048 21 K CA 0.624 56.809 56.287 -0.171 0.000 0.966 21 K CB 0.309 32.685 32.500 -0.206 0.000 0.754 21 K HN 0.170 nan 8.250 nan 0.000 0.466 22 L N -0.531 120.550 121.223 -0.237 0.000 2.554 22 L HA 0.103 4.447 4.340 0.007 0.000 0.225 22 L C 0.772 177.511 176.870 -0.217 0.000 1.104 22 L CA 0.130 54.844 54.840 -0.211 0.000 0.866 22 L CB 0.670 42.606 42.059 -0.204 0.000 1.047 22 L HN -0.032 nan 8.230 nan 0.000 0.468 23 T N -2.409 111.986 114.554 -0.266 0.000 2.982 23 T HA 0.153 4.508 4.350 0.007 0.000 0.321 23 T C 0.196 174.777 174.700 -0.200 0.000 1.229 23 T CA -0.356 61.583 62.100 -0.270 0.000 1.044 23 T CB 1.992 70.567 68.868 -0.488 0.000 1.184 23 T HN -0.172 nan 8.240 nan 0.000 0.477 24 S N 3.132 118.760 115.700 -0.120 0.000 2.556 24 S HA 0.342 4.816 4.470 0.007 0.000 0.216 24 S C 0.703 175.282 174.600 -0.036 0.000 0.970 24 S CA -0.379 57.780 58.200 -0.070 0.000 0.912 24 S CB -0.478 62.695 63.200 -0.045 0.000 0.790 24 S HN 0.653 nan 8.310 nan 0.000 0.504 25 I N 2.609 123.159 120.570 -0.033 0.000 2.587 25 I HA 0.082 4.256 4.170 0.007 0.000 0.284 25 I C -0.522 175.654 176.117 0.098 0.000 1.134 25 I CA -0.189 61.145 61.300 0.056 0.000 1.410 25 I CB 1.058 39.146 38.000 0.147 0.000 1.392 25 I HN -0.066 nan 8.210 nan 0.000 0.545 26 V N 9.330 129.301 119.914 0.094 0.000 2.270 26 V HA 0.212 4.336 4.120 0.007 0.000 0.263 26 V C -1.826 174.339 176.094 0.118 0.000 1.066 26 V CA -1.637 60.726 62.300 0.106 0.000 0.857 26 V CB 0.303 32.164 31.823 0.064 0.000 1.099 26 V HN 0.615 nan 8.190 nan 0.000 0.476 27 P HA 0.177 nan 4.420 nan 0.000 0.268 27 P C 0.074 177.413 177.300 0.066 0.000 1.205 27 P CA 0.084 63.250 63.100 0.110 0.000 0.771 27 P CB 1.313 33.072 31.700 0.099 0.000 0.858 28 E N 1.487 121.710 120.200 0.039 0.000 2.465 28 E HA 0.209 4.563 4.350 0.007 0.000 0.209 28 E C 0.252 176.858 176.600 0.010 0.000 0.951 28 E CA 0.084 56.499 56.400 0.025 0.000 0.997 28 E CB 0.330 30.041 29.700 0.018 0.000 1.025 28 E HN 0.420 nan 8.360 nan 0.000 0.500 29 I N 0.967 121.539 120.570 0.003 0.000 2.466 29 I HA 0.381 4.556 4.170 0.007 0.000 0.289 29 I C -0.034 176.075 176.117 -0.013 0.000 1.026 29 I CA -0.878 60.418 61.300 -0.007 0.000 1.078 29 I CB 2.193 40.184 38.000 -0.016 0.000 1.249 29 I HN -0.119 nan 8.210 nan 0.000 0.429 30 G N 6.576 115.371 108.800 -0.008 0.000 2.416 30 G HA2 0.827 4.791 3.960 0.007 0.000 0.329 30 G HA3 0.827 4.791 3.960 0.007 0.000 0.329 30 G C -0.942 173.965 174.900 0.012 0.000 1.173 30 G CA -0.431 44.658 45.100 -0.019 0.000 0.929 30 G HN 0.469 nan 8.290 nan 0.000 0.475 31 I N 1.729 122.306 120.570 0.012 0.000 2.499 31 I HA 0.343 4.517 4.170 0.007 0.000 0.288 31 I C -0.501 175.642 176.117 0.043 0.000 1.048 31 I CA -0.613 60.727 61.300 0.067 0.000 1.062 31 I CB 2.455 40.514 38.000 0.097 0.000 1.238 31 I HN 0.222 nan 8.210 nan 0.000 0.426 32 I N 5.177 125.781 120.570 0.057 0.000 2.307 32 I HA 0.253 4.427 4.170 0.007 0.000 0.289 32 I C -0.283 175.839 176.117 0.009 0.000 1.021 32 I CA -0.477 60.840 61.300 0.028 0.000 1.224 32 I CB 1.065 39.075 38.000 0.017 0.000 1.376 32 I HN 0.561 nan 8.210 nan 0.000 0.470 33 C N 5.976 125.268 119.300 -0.014 0.000 2.627 33 C HA 0.478 4.942 4.460 0.007 0.000 0.404 33 C C 1.237 176.210 174.990 -0.029 0.000 1.340 33 C CA -0.117 58.871 59.018 -0.050 0.000 1.758 33 C CB -0.974 26.736 27.740 -0.050 0.000 2.501 33 C HN 0.989 nan 8.230 nan 0.000 0.588 34 G N 1.878 110.651 108.800 -0.044 0.000 3.257 34 G HA2 0.534 4.498 3.960 0.007 0.000 0.205 34 G HA3 0.534 4.498 3.960 0.007 0.000 0.205 34 G C -0.361 174.527 174.900 -0.021 0.000 1.234 34 G CA -0.220 44.884 45.100 0.006 0.000 0.918 34 G HN 0.702 nan 8.290 nan 0.000 0.602 35 S N -0.665 115.042 115.700 0.012 0.000 2.563 35 S HA 0.374 4.848 4.470 0.007 0.000 0.294 35 S C 1.596 176.172 174.600 -0.041 0.000 1.279 35 S CA 1.550 59.755 58.200 0.008 0.000 1.069 35 S CB -0.183 63.045 63.200 0.047 0.000 0.828 35 S HN 2.381 nan 8.310 nan 0.000 0.497 36 G N 3.472 112.251 108.800 -0.035 0.000 2.205 36 G HA2 -0.209 3.755 3.960 0.007 0.000 0.261 36 G HA3 -0.209 3.755 3.960 0.007 0.000 0.261 36 G C 0.411 175.236 174.900 -0.125 0.000 0.980 36 G CA 0.464 45.532 45.100 -0.054 0.000 0.632 36 G HN 0.773 nan 8.290 nan 0.000 0.533 37 L N 1.155 122.285 121.223 -0.155 0.000 2.965 37 L HA 0.365 4.709 4.340 0.007 0.000 0.254 37 L C 2.401 179.203 176.870 -0.113 0.000 1.220 37 L CA 0.420 55.141 54.840 -0.199 0.000 1.023 37 L CB 0.174 42.048 42.059 -0.309 0.000 1.355 37 L HN 0.233 nan 8.230 nan 0.000 0.545 38 G N 0.591 109.348 108.800 -0.072 0.000 2.432 38 G HA2 -0.229 3.735 3.960 0.007 0.000 0.219 38 G HA3 -0.229 3.735 3.960 0.007 0.000 0.219 38 G C 1.532 176.407 174.900 -0.042 0.000 1.135 38 G CA 0.518 45.590 45.100 -0.047 0.000 0.767 38 G HN 0.336 nan 8.290 nan 0.000 0.550 39 K N -0.493 119.882 120.400 -0.041 0.000 2.400 39 K HA 0.239 4.564 4.320 0.007 0.000 0.194 39 K C 2.059 178.644 176.600 -0.027 0.000 1.033 39 K CA -0.287 55.984 56.287 -0.027 0.000 1.021 39 K CB 0.023 32.512 32.500 -0.018 0.000 0.808 39 K HN 0.181 nan 8.250 nan 0.000 0.505 40 L N 1.631 122.829 121.223 -0.043 0.000 2.043 40 L HA -0.229 4.115 4.340 0.007 0.000 0.212 40 L C 2.185 179.047 176.870 -0.013 0.000 1.075 40 L CA 1.868 56.689 54.840 -0.032 0.000 0.752 40 L CB -0.682 41.342 42.059 -0.058 0.000 0.891 40 L HN 0.191 nan 8.230 nan 0.000 0.432 41 A N -1.163 121.645 122.820 -0.021 0.000 2.024 41 A HA -0.217 4.107 4.320 0.007 0.000 0.220 41 A C 1.930 179.511 177.584 -0.004 0.000 1.164 41 A CA 1.808 53.836 52.037 -0.014 0.000 0.643 41 A CB -0.708 18.278 19.000 -0.023 0.000 0.806 41 A HN 0.559 nan 8.150 nan 0.000 0.451 42 D N -0.274 120.123 120.400 -0.004 0.000 2.178 42 D HA -0.073 4.571 4.640 0.007 0.000 0.202 42 D C 1.997 178.302 176.300 0.009 0.000 0.974 42 D CA 1.367 55.368 54.000 0.001 0.000 0.841 42 D CB -0.580 40.219 40.800 -0.001 0.000 0.953 42 D HN 0.465 nan 8.370 nan 0.000 0.478 43 G N 0.649 109.456 108.800 0.012 0.000 2.484 43 G HA2 -0.079 3.885 3.960 0.007 0.000 0.218 43 G HA3 -0.079 3.885 3.960 0.007 0.000 0.218 43 G C 0.802 175.715 174.900 0.022 0.000 1.130 43 G CA -0.021 45.091 45.100 0.020 0.000 0.784 43 G HN 0.151 nan 8.290 nan 0.000 0.543 44 V N 1.590 121.515 119.914 0.019 0.000 2.493 44 V HA 0.092 4.217 4.120 0.007 0.000 0.292 44 V C 0.442 176.551 176.094 0.025 0.000 1.016 44 V CA 0.345 62.658 62.300 0.022 0.000 1.097 44 V CB 0.531 32.365 31.823 0.018 0.000 0.947 44 V HN 0.228 nan 8.190 nan 0.000 0.479 45 K N 2.876 123.292 120.400 0.028 0.000 2.095 45 K HA 0.352 4.676 4.320 0.007 0.000 0.252 45 K C 0.244 176.863 176.600 0.032 0.000 0.977 45 K CA -0.729 55.575 56.287 0.027 0.000 0.900 45 K CB 0.680 33.195 32.500 0.025 0.000 1.060 45 K HN 0.694 nan 8.250 nan 0.000 0.449 46 D N 1.410 121.828 120.400 0.029 0.000 2.701 46 D HA -0.193 4.451 4.640 0.007 0.000 0.235 46 D C -0.720 175.606 176.300 0.043 0.000 1.155 46 D CA 1.145 55.164 54.000 0.031 0.000 0.649 46 D CB -0.731 40.087 40.800 0.029 0.000 1.050 46 D HN 0.430 nan 8.370 nan 0.000 0.425 47 K N 0.127 120.553 120.400 0.044 0.000 2.144 47 K HA 0.554 4.878 4.320 0.007 0.000 0.270 47 K C -0.158 176.480 176.600 0.062 0.000 1.005 47 K CA -0.690 55.634 56.287 0.062 0.000 0.932 47 K CB 1.863 34.393 32.500 0.050 0.000 1.021 47 K HN 0.298 nan 8.250 nan 0.000 0.462 48 I N 1.718 122.346 120.570 0.097 0.000 2.509 48 I HA 0.235 4.409 4.170 0.007 0.000 0.293 48 I C -1.257 174.932 176.117 0.120 0.000 1.020 48 I CA -0.486 60.862 61.300 0.080 0.000 1.088 48 I CB 2.252 40.279 38.000 0.044 0.000 1.267 48 I HN 0.760 nan 8.210 nan 0.000 0.430 49 T N 8.202 122.800 114.554 0.073 0.000 2.758 49 T HA 0.543 4.897 4.350 0.007 0.000 0.285 49 T C -0.229 174.507 174.700 0.060 0.000 0.981 49 T CA -0.210 61.931 62.100 0.068 0.000 0.965 49 T CB 0.757 69.638 68.868 0.023 0.000 0.927 49 T HN 0.335 nan 8.240 nan 0.000 0.448 50 I N 5.528 126.151 120.570 0.088 0.000 2.437 50 I HA 0.293 4.468 4.170 0.007 0.000 0.279 50 I C -2.427 173.711 176.117 0.035 0.000 1.028 50 I CA -2.608 58.733 61.300 0.069 0.000 1.142 50 I CB 1.614 39.676 38.000 0.103 0.000 1.266 50 I HN 0.271 nan 8.210 nan 0.000 0.461 51 P HA -0.050 nan 4.420 nan 0.000 0.266 51 P C 0.218 177.557 177.300 0.065 0.000 1.195 51 P CA 0.069 63.143 63.100 -0.043 0.000 0.768 51 P CB 0.345 32.032 31.700 -0.022 0.000 0.838 52 Y N 0.960 121.248 120.300 -0.020 0.000 2.256 52 Y HA -0.186 4.368 4.550 0.007 0.000 0.288 52 Y C 2.473 178.407 175.900 0.056 0.000 1.155 52 Y CA 1.793 59.897 58.100 0.006 0.000 1.203 52 Y CB -2.258 36.341 38.460 0.232 0.000 0.980 52 Y HN 0.376 nan 8.280 nan 0.000 0.530 53 T N -2.247 112.425 114.554 0.197 0.000 2.929 53 T HA -0.160 4.194 4.350 0.007 0.000 0.271 53 T C 1.497 176.248 174.700 0.085 0.000 1.085 53 T CA 1.184 63.361 62.100 0.128 0.000 1.125 53 T CB -0.149 68.769 68.868 0.083 0.000 0.874 53 T HN 0.237 nan 8.240 nan 0.000 0.494 54 K N 0.416 120.862 120.400 0.077 0.000 2.387 54 K HA 0.338 4.662 4.320 0.007 0.000 0.198 54 K C -0.165 176.457 176.600 0.036 0.000 1.022 54 K CA -0.018 56.308 56.287 0.065 0.000 1.128 54 K CB 0.242 32.790 32.500 0.080 0.000 0.853 54 K HN 0.493 nan 8.250 nan 0.000 0.523 55 I N 2.636 123.203 120.570 -0.005 0.000 2.390 55 I HA 0.208 4.382 4.170 0.007 0.000 0.283 55 I C -2.523 173.529 176.117 -0.109 0.000 1.016 55 I CA -2.597 58.638 61.300 -0.110 0.000 1.151 55 I CB 1.354 39.316 38.000 -0.063 0.000 1.293 55 I HN -0.256 nan 8.210 nan 0.000 0.458 56 P HA 0.089 nan 4.420 nan 0.000 0.264 56 P C 0.075 177.342 177.300 -0.054 0.000 1.193 56 P CA 0.393 63.402 63.100 -0.151 0.000 0.763 56 P CB 0.319 31.893 31.700 -0.211 0.000 0.810 57 N N -0.419 118.272 118.700 -0.016 0.000 2.936 57 N HA -0.227 4.517 4.740 0.007 0.000 0.236 57 N C -0.161 175.334 175.510 -0.026 0.000 0.930 57 N CA 0.811 53.847 53.050 -0.023 0.000 0.966 57 N CB -1.924 36.541 38.487 -0.036 0.000 1.090 57 N HN 0.413 nan 8.380 nan 0.000 0.592 58 F N 3.447 123.324 119.950 -0.123 0.000 2.429 58 F HA 0.309 4.840 4.527 0.006 0.000 0.348 58 F C -1.513 174.173 175.800 -0.189 0.000 1.109 58 F CA -1.382 56.514 58.000 -0.174 0.000 1.232 58 F CB 0.644 39.562 39.000 -0.138 0.000 1.157 58 F HN -0.093 nan 8.300 nan 0.000 0.564 59 P HA 0.020 nan 4.420 nan 0.000 0.270 59 P C -1.596 175.753 177.300 0.081 0.000 1.223 59 P CA -0.153 62.665 63.100 -0.469 0.000 0.785 59 P CB 0.716 31.649 31.700 -1.279 0.000 0.923 60 Q N 0.322 120.285 119.800 0.273 0.000 2.337 60 Q HA 0.558 4.902 4.340 0.007 0.000 0.266 60 Q C -0.337 175.956 176.000 0.489 0.000 1.023 60 Q CA -0.332 55.732 55.803 0.435 0.000 0.829 60 Q CB 2.392 31.292 28.738 0.270 0.000 1.306 60 Q HN 0.383 nan 8.270 nan 0.000 0.449 61 T N -0.137 114.643 114.554 0.375 0.000 2.900 61 T HA 0.613 4.967 4.350 0.007 0.000 0.303 61 T C 0.032 174.781 174.700 0.082 0.000 1.142 61 T CA 0.210 62.398 62.100 0.147 0.000 1.007 61 T CB 1.320 69.998 68.868 -0.316 0.000 1.156 61 T HN 0.785 nan 8.240 nan 0.000 0.490 67 S N 1.190 116.860 115.700 -0.049 0.000 2.806 67 S HA 0.227 4.701 4.470 0.007 0.000 0.334 67 S C 1.471 175.928 174.600 -0.239 0.000 1.226 67 S CA 0.766 58.914 58.200 -0.086 0.000 1.017 67 S CB -0.132 63.040 63.200 -0.047 0.000 0.712 67 S HN 1.943 nan 8.310 nan 0.000 0.491 68 G N 3.984 112.534 108.800 -0.417 0.000 2.664 68 G HA2 0.295 4.260 3.960 0.007 0.000 0.242 68 G HA3 0.295 4.260 3.960 0.007 0.000 0.242 68 G C -0.336 173.810 174.900 -1.255 0.000 1.225 68 G CA -0.525 44.031 45.100 -0.906 0.000 0.849 68 G HN 0.844 nan 8.290 nan 0.000 0.581 69 N N -0.810 117.315 118.700 -0.958 0.000 2.229 69 N HA 0.351 5.095 4.740 0.007 0.000 0.298 69 N C -1.468 173.981 175.510 -0.102 0.000 1.114 69 N CA -0.668 52.105 53.050 -0.462 0.000 0.776 69 N CB 2.331 40.695 38.487 -0.205 0.000 1.501 69 N HN 0.150 nan 8.380 nan 0.000 0.474 70 L N 1.874 123.153 121.223 0.093 0.000 2.264 70 L HA 0.529 4.873 4.340 0.007 0.000 0.289 70 L C -0.292 176.620 176.870 0.071 0.000 1.044 70 L CA -0.240 54.656 54.840 0.094 0.000 0.807 70 L CB 0.585 42.738 42.059 0.157 0.000 1.192 70 L HN 0.444 nan 8.230 nan 0.000 0.425 71 I N 4.274 124.807 120.570 -0.063 0.000 2.362 71 I HA 0.368 4.542 4.170 0.007 0.000 0.289 71 I C -0.725 175.321 176.117 -0.119 0.000 0.994 71 I CA -0.278 61.020 61.300 -0.003 0.000 1.158 71 I CB 0.964 38.952 38.000 -0.020 0.000 1.315 71 I HN 0.294 nan 8.210 nan 0.000 0.451 72 F N 3.749 123.704 119.950 0.008 0.000 2.492 72 F HA 0.885 5.416 4.527 0.008 0.000 0.327 72 F C 0.815 176.621 175.800 0.010 0.000 1.079 72 F CA -0.302 57.705 58.000 0.012 0.000 0.967 72 F CB 2.065 41.070 39.000 0.008 0.000 1.169 72 F HN 0.570 nan 8.300 nan 0.000 0.472 73 G N 0.477 109.382 108.800 0.176 0.000 2.351 73 G HA2 0.331 4.295 3.960 0.007 0.000 0.279 73 G HA3 0.331 4.295 3.960 0.007 0.000 0.279 73 G C -1.683 173.258 174.900 0.068 0.000 1.297 73 G CA -0.858 44.306 45.100 0.105 0.000 0.886 73 G HN 0.520 nan 8.290 nan 0.000 0.493 74 T N 0.562 115.146 114.554 0.049 0.000 2.792 74 T HA 0.628 4.982 4.350 0.007 0.000 0.280 74 T C -1.192 173.527 174.700 0.031 0.000 0.990 74 T CA -0.168 61.955 62.100 0.038 0.000 0.960 74 T CB 1.379 70.267 68.868 0.034 0.000 0.939 74 T HN 0.669 nan 8.240 nan 0.000 0.439 75 L N 3.150 124.390 121.223 0.028 0.000 2.406 75 L HA 0.519 4.863 4.340 0.007 0.000 0.272 75 L C 0.280 177.167 176.870 0.027 0.000 0.980 75 L CA 0.206 55.064 54.840 0.030 0.000 0.831 75 L CB 1.539 43.618 42.059 0.033 0.000 1.253 75 L HN 0.769 nan 8.230 nan 0.000 0.406 76 S N 3.709 119.427 115.700 0.030 0.000 3.614 76 S HA -0.138 4.336 4.470 0.007 0.000 0.360 76 S C 1.190 175.801 174.600 0.018 0.000 1.023 76 S CA 1.332 59.547 58.200 0.026 0.000 1.114 76 S CB -1.665 61.550 63.200 0.026 0.000 0.907 76 S HN 1.819 nan 8.310 nan 0.000 0.470 77 G N -0.216 108.596 108.800 0.020 0.000 2.196 77 G HA2 -0.347 3.617 3.960 0.007 0.000 0.268 77 G HA3 -0.347 3.617 3.960 0.007 0.000 0.268 77 G C -0.004 174.905 174.900 0.015 0.000 0.975 77 G CA 0.741 45.851 45.100 0.016 0.000 0.648 77 G HN 0.642 nan 8.290 nan 0.000 0.538 78 R N -0.242 120.267 120.500 0.015 0.000 2.711 78 R HA 0.492 4.836 4.340 0.007 0.000 0.284 78 R C -0.104 176.209 176.300 0.022 0.000 0.968 78 R CA -1.011 55.097 56.100 0.013 0.000 0.924 78 R CB 0.984 31.286 30.300 0.003 0.000 1.162 78 R HN 0.019 nan 8.270 nan 0.000 0.465 79 K N 2.129 122.546 120.400 0.028 0.000 2.339 79 K HA 0.231 4.555 4.320 0.007 0.000 0.286 79 K C 0.236 176.856 176.600 0.034 0.000 1.050 79 K CA -0.165 56.148 56.287 0.044 0.000 0.956 79 K CB 0.746 33.281 32.500 0.058 0.000 0.990 79 K HN 0.519 nan 8.250 nan 0.000 0.475 80 V N -0.426 119.504 119.914 0.027 0.000 3.040 80 V HA 0.654 4.778 4.120 0.007 0.000 0.312 80 V C -0.734 175.297 176.094 -0.104 0.000 1.115 80 V CA -1.095 61.194 62.300 -0.019 0.000 0.998 80 V CB 2.229 34.042 31.823 -0.016 0.000 1.042 80 V HN 0.335 nan 8.190 nan 0.000 0.433 81 V N 3.035 122.826 119.914 -0.206 0.000 2.531 81 V HA 0.724 4.848 4.120 0.007 0.000 0.301 81 V C -0.706 175.224 176.094 -0.275 0.000 1.034 81 V CA -0.262 61.744 62.300 -0.490 0.000 0.865 81 V CB 1.841 33.183 31.823 -0.801 0.000 0.995 81 V HN 0.929 nan 8.190 nan 0.000 0.424 82 V N 7.923 127.691 119.914 -0.243 0.000 2.398 82 V HA 0.464 4.588 4.120 0.007 0.000 0.286 82 V C 0.186 176.236 176.094 -0.075 0.000 1.026 82 V CA -0.435 61.800 62.300 -0.110 0.000 0.868 82 V CB 1.610 33.393 31.823 -0.067 0.000 0.982 82 V HN 0.950 nan 8.190 nan 0.000 0.443 83 M N 4.823 124.419 119.600 -0.006 0.000 2.080 83 M HA 0.373 4.857 4.480 0.007 0.000 0.350 83 M C -0.266 176.075 176.300 0.068 0.000 1.173 83 M CA -0.140 55.214 55.300 0.090 0.000 1.052 83 M CB 0.633 33.307 32.600 0.124 0.000 1.577 83 M HN 0.776 nan 8.290 nan 0.000 0.455 84 Q N 4.596 124.425 119.800 0.049 0.000 2.425 84 Q HA 0.564 4.908 4.340 0.007 0.000 0.254 84 Q C -0.877 175.071 176.000 -0.087 0.000 1.032 84 Q CA -0.252 55.527 55.803 -0.040 0.000 0.798 84 Q CB 1.168 29.853 28.738 -0.089 0.000 1.210 84 Q HN 1.008 nan 8.270 nan 0.000 0.491 85 G N 3.635 112.404 108.800 -0.051 0.000 3.393 85 G HA2 -0.102 3.862 3.960 0.007 0.000 0.676 85 G HA3 -0.102 3.862 3.960 0.007 0.000 0.676 85 G C -1.093 173.710 174.900 -0.161 0.000 1.224 85 G CA -0.894 44.141 45.100 -0.108 0.000 1.109 85 G HN 0.599 nan 8.290 nan 0.000 0.519 86 R N 0.245 120.529 120.500 -0.360 0.000 2.875 86 R HA 0.814 5.158 4.340 0.007 0.000 0.251 86 R C -0.780 174.973 176.300 -0.910 0.000 1.123 86 R CA -0.937 54.863 56.100 -0.500 0.000 1.064 86 R CB 1.174 31.206 30.300 -0.447 0.000 1.205 86 R HN 0.304 nan 8.270 nan 0.000 0.503 87 F N 0.813 120.461 119.950 -0.504 0.000 2.443 87 F HA 0.314 4.845 4.527 0.006 0.000 0.369 87 F C -0.221 175.380 175.800 -0.332 0.000 1.090 87 F CA -0.729 56.928 58.000 -0.572 0.000 1.129 87 F CB 0.812 39.315 39.000 -0.829 0.000 1.367 87 F HN 0.354 nan 8.300 nan 0.000 0.465 88 H N 2.707 121.793 119.070 0.027 0.000 2.525 88 H HA 0.225 4.785 4.556 0.006 0.000 0.339 88 H C 1.201 176.407 175.328 -0.203 0.000 1.109 88 H CA -0.633 55.270 56.048 -0.241 0.000 1.352 88 H CB 1.159 30.435 29.762 -0.810 0.000 1.461 88 H HN 0.468 nan 8.280 nan 0.000 0.533 89 M N 1.876 121.466 119.600 -0.017 0.000 2.296 89 M HA -0.128 4.356 4.480 0.007 0.000 0.265 89 M C 1.453 177.745 176.300 -0.014 0.000 1.064 89 M CA 1.194 56.513 55.300 0.030 0.000 1.109 89 M CB -0.719 31.931 32.600 0.083 0.000 1.396 89 M HN 0.776 nan 8.290 nan 0.000 0.430 90 Y N 0.297 120.657 120.300 0.099 0.000 2.574 90 Y HA 0.043 4.597 4.550 0.006 0.000 0.294 90 Y C 1.628 177.515 175.900 -0.021 0.000 1.142 90 Y CA 0.387 58.498 58.100 0.018 0.000 1.314 90 Y CB -1.166 37.281 38.460 -0.021 0.000 0.991 90 Y HN 0.150 nan 8.280 nan 0.000 0.555 91 E N 0.722 120.831 120.200 -0.153 0.000 2.481 91 E HA 0.107 4.461 4.350 0.007 0.000 0.195 91 E C 1.707 178.112 176.600 -0.325 0.000 1.047 91 E CA 0.797 57.086 56.400 -0.186 0.000 0.867 91 E CB -0.135 29.370 29.700 -0.325 0.000 0.858 91 E HN 0.720 nan 8.360 nan 0.000 0.513 92 G N 0.828 109.489 108.800 -0.231 0.000 2.144 92 G HA2 -0.254 3.710 3.960 0.007 0.000 0.218 92 G HA3 -0.254 3.710 3.960 0.007 0.000 0.218 92 G C -0.172 174.612 174.900 -0.193 0.000 0.988 92 G CA -0.212 44.776 45.100 -0.187 0.000 0.659 92 G HN 0.138 nan 8.290 nan 0.000 0.522 93 Y N 2.129 122.424 120.300 -0.009 0.000 2.480 93 Y HA 0.445 4.999 4.550 0.007 0.000 0.338 93 Y C 1.495 177.364 175.900 -0.051 0.000 1.220 93 Y CA -0.046 58.041 58.100 -0.022 0.000 1.430 93 Y CB 0.740 39.202 38.460 0.004 0.000 1.311 93 Y HN 0.421 nan 8.280 nan 0.000 0.575 94 S N 1.288 117.051 115.700 0.106 0.000 2.614 94 S HA 0.137 4.612 4.470 0.007 0.000 0.265 94 S C 0.917 175.496 174.600 -0.035 0.000 1.303 94 S CA -0.768 57.436 58.200 0.007 0.000 1.000 94 S CB 0.777 63.959 63.200 -0.029 0.000 0.935 94 S HN 0.686 nan 8.310 nan 0.000 0.551 95 N N 1.650 120.320 118.700 -0.051 0.000 2.061 95 N HA -0.137 4.607 4.740 0.007 0.000 0.193 95 N C 1.143 176.570 175.510 -0.140 0.000 1.030 95 N CA 1.718 54.721 53.050 -0.079 0.000 0.856 95 N CB -0.709 37.736 38.487 -0.070 0.000 1.023 95 N HN 0.689 nan 8.380 nan 0.000 0.424 96 D N -0.049 120.263 120.400 -0.147 0.000 2.144 96 D HA -0.065 4.579 4.640 0.007 0.000 0.200 96 D C 1.565 177.698 176.300 -0.280 0.000 0.978 96 D CA 1.007 54.891 54.000 -0.195 0.000 0.833 96 D CB -0.198 40.507 40.800 -0.158 0.000 0.961 96 D HN 0.248 nan 8.370 nan 0.000 0.470 97 T N 0.820 115.204 114.554 -0.284 0.000 2.708 97 T HA -0.098 4.256 4.350 0.007 0.000 0.266 97 T C 2.287 176.612 174.700 -0.624 0.000 1.037 97 T CA 0.802 62.620 62.100 -0.470 0.000 1.146 97 T CB -0.213 68.430 68.868 -0.375 0.000 0.865 97 T HN -0.032 nan 8.240 nan 0.000 0.435 98 V N 1.610 121.280 119.914 -0.407 0.000 2.407 98 V HA -0.117 4.008 4.120 0.007 0.000 0.248 98 V C 2.812 178.708 176.094 -0.331 0.000 1.055 98 V CA 1.635 63.728 62.300 -0.345 0.000 1.049 98 V CB -1.117 30.609 31.823 -0.162 0.000 0.662 98 V HN 0.515 nan 8.190 nan 0.000 0.455 99 A N -0.427 122.210 122.820 -0.304 0.000 2.014 99 A HA -0.080 4.244 4.320 0.007 0.000 0.218 99 A C 2.185 179.555 177.584 -0.357 0.000 1.163 99 A CA 1.492 53.352 52.037 -0.295 0.000 0.652 99 A CB -0.430 18.405 19.000 -0.275 0.000 0.808 99 A HN 0.494 nan 8.150 nan 0.000 0.449 100 L N 0.138 121.109 121.223 -0.420 0.000 2.012 100 L HA -0.087 4.258 4.340 0.007 0.000 0.210 100 L C -0.778 175.854 176.870 -0.396 0.000 1.073 100 L CA 1.979 56.562 54.840 -0.428 0.000 0.748 100 L CB -0.738 41.038 42.059 -0.472 0.000 0.891 100 L HN 0.193 nan 8.230 nan 0.000 0.431 101 P HA -0.166 nan 4.420 nan 0.000 0.217 101 P C 1.738 178.977 177.300 -0.102 0.000 1.150 101 P CA 1.294 64.226 63.100 -0.281 0.000 0.832 101 P CB -0.087 31.431 31.700 -0.303 0.000 0.787 102 I N -0.620 119.857 120.570 -0.154 0.000 2.252 102 I HA -0.147 4.027 4.170 0.007 0.000 0.245 102 I C 2.245 178.304 176.117 -0.098 0.000 1.102 102 I CA 1.491 62.729 61.300 -0.103 0.000 1.385 102 I CB -1.421 36.505 38.000 -0.122 0.000 1.064 102 I HN 0.007 nan 8.210 nan 0.000 0.414 103 R N 0.215 120.591 120.500 -0.205 0.000 2.120 103 R HA -0.077 4.267 4.340 0.007 0.000 0.234 103 R C 2.371 178.676 176.300 0.009 0.000 1.123 103 R CA 0.853 56.811 56.100 -0.236 0.000 0.975 103 R CB -0.308 29.524 30.300 -0.780 0.000 0.866 103 R HN 0.203 nan 8.270 nan 0.000 0.446 104 V N 1.314 121.228 119.914 -0.000 0.000 2.307 104 V HA -0.271 3.853 4.120 0.007 0.000 0.245 104 V C 2.339 178.505 176.094 0.119 0.000 1.045 104 V CA 1.737 64.093 62.300 0.093 0.000 1.024 104 V CB -0.359 31.554 31.823 0.151 0.000 0.651 104 V HN 0.318 nan 8.190 nan 0.000 0.449 105 M N -0.292 119.365 119.600 0.094 0.000 2.089 105 M HA -0.285 4.199 4.480 0.007 0.000 0.257 105 M C 2.322 178.677 176.300 0.091 0.000 1.071 105 M CA 2.333 57.684 55.300 0.086 0.000 1.096 105 M CB -0.517 32.109 32.600 0.044 0.000 1.330 105 M HN 0.226 nan 8.290 nan 0.000 0.403 106 K N 1.099 121.557 120.400 0.096 0.000 2.009 106 K HA -0.096 4.228 4.320 0.007 0.000 0.210 106 K C 1.595 178.268 176.600 0.121 0.000 1.049 106 K CA 1.553 57.910 56.287 0.117 0.000 0.929 106 K CB -0.560 32.047 32.500 0.178 0.000 0.714 106 K HN 0.314 nan 8.250 nan 0.000 0.440 107 L N 0.443 121.755 121.223 0.148 0.000 2.131 107 L HA -0.138 4.207 4.340 0.007 0.000 0.210 107 L C 2.170 179.099 176.870 0.099 0.000 1.092 107 L CA 1.025 55.929 54.840 0.108 0.000 0.759 107 L CB -0.434 41.682 42.059 0.096 0.000 0.903 107 L HN 0.231 nan 8.230 nan 0.000 0.435 108 L N -0.604 120.690 121.223 0.118 0.000 2.478 108 L HA 0.026 4.370 4.340 0.007 0.000 0.223 108 L C 1.473 178.411 176.870 0.114 0.000 1.140 108 L CA 0.800 55.721 54.840 0.136 0.000 0.842 108 L CB -0.279 41.901 42.059 0.202 0.000 0.953 108 L HN 0.529 nan 8.230 nan 0.000 0.452 109 G N -0.776 108.078 108.800 0.089 0.000 2.205 109 G HA2 -0.202 3.762 3.960 0.007 0.000 0.180 109 G HA3 -0.202 3.762 3.960 0.007 0.000 0.180 109 G C 0.161 175.094 174.900 0.055 0.000 1.004 109 G CA -0.294 44.846 45.100 0.067 0.000 0.670 109 G HN 0.003 nan 8.290 nan 0.000 0.496 110 V N 1.633 121.581 119.914 0.058 0.000 2.599 110 V HA 0.298 4.422 4.120 0.007 0.000 0.300 110 V C 1.274 177.385 176.094 0.028 0.000 1.034 110 V CA 0.684 63.007 62.300 0.038 0.000 1.115 110 V CB 1.465 33.308 31.823 0.033 0.000 0.934 110 V HN 0.256 nan 8.190 nan 0.000 0.485 111 K N 4.091 124.501 120.400 0.016 0.000 2.399 111 K HA 0.440 4.764 4.320 0.007 0.000 0.196 111 K C -0.041 176.560 176.600 0.002 0.000 1.103 111 K CA 0.478 56.771 56.287 0.009 0.000 0.986 111 K CB 0.886 33.389 32.500 0.005 0.000 0.952 111 K HN 0.518 nan 8.250 nan 0.000 0.541 112 I N 1.650 122.219 120.570 -0.001 0.000 2.533 112 I HA 0.232 4.407 4.170 0.007 0.000 0.290 112 I C -1.309 174.809 176.117 0.001 0.000 1.056 112 I CA -1.199 60.097 61.300 -0.006 0.000 1.057 112 I CB 2.395 40.380 38.000 -0.025 0.000 1.240 112 I HN -0.204 nan 8.210 nan 0.000 0.423 113 L N 7.381 128.609 121.223 0.009 0.000 2.296 113 L HA 0.624 4.968 4.340 0.007 0.000 0.286 113 L C -0.900 176.000 176.870 0.050 0.000 1.023 113 L CA -0.050 54.801 54.840 0.019 0.000 0.812 113 L CB 1.262 43.323 42.059 0.003 0.000 1.223 113 L HN 0.521 nan 8.230 nan 0.000 0.421 114 M N 5.981 125.629 119.600 0.080 0.000 2.294 114 M HA 0.610 5.095 4.480 0.007 0.000 0.335 114 M C -1.131 175.306 176.300 0.228 0.000 1.079 114 M CA -0.775 54.619 55.300 0.157 0.000 0.982 114 M CB 2.097 34.755 32.600 0.096 0.000 1.651 114 M HN 0.458 nan 8.290 nan 0.000 0.437 115 V N 2.580 122.608 119.914 0.190 0.000 2.888 115 V HA 0.827 4.951 4.120 0.007 0.000 0.309 115 V C -0.973 175.176 176.094 0.092 0.000 1.114 115 V CA -0.254 62.118 62.300 0.120 0.000 0.940 115 V CB 2.557 34.388 31.823 0.014 0.000 1.021 115 V HN 0.995 nan 8.190 nan 0.000 0.426 116 S N 4.174 119.883 115.700 0.014 0.000 2.600 116 S HA 0.897 5.371 4.470 0.007 0.000 0.300 116 S C -0.810 173.779 174.600 -0.018 0.000 1.087 116 S CA -0.484 57.689 58.200 -0.045 0.000 0.965 116 S CB 1.981 65.075 63.200 -0.177 0.000 1.089 116 S HN 1.506 nan 8.310 nan 0.000 0.496 117 N N -0.356 118.350 118.700 0.010 0.000 2.927 117 N HA 0.645 5.389 4.740 0.007 0.000 0.248 117 N C -1.303 174.273 175.510 0.110 0.000 1.443 117 N CA -0.822 52.273 53.050 0.074 0.000 0.870 117 N CB 1.056 39.600 38.487 0.096 0.000 1.444 117 N HN 0.921 nan 8.380 nan 0.000 0.519 118 A N -0.302 122.599 122.820 0.135 0.000 2.310 118 A HA 0.896 5.220 4.320 0.007 0.000 0.299 118 A C -0.297 177.396 177.584 0.181 0.000 1.147 118 A CA 0.009 52.131 52.037 0.142 0.000 0.818 118 A CB 0.069 19.144 19.000 0.125 0.000 1.096 118 A HN 1.189 nan 8.150 nan 0.000 0.495 119 A N 0.943 123.861 122.820 0.164 0.000 2.587 119 A HA 0.774 5.098 4.320 0.007 0.000 0.293 119 A C 0.075 177.714 177.584 0.093 0.000 1.087 119 A CA -0.072 52.049 52.037 0.141 0.000 0.692 119 A CB 1.018 20.125 19.000 0.178 0.000 1.291 119 A HN 1.890 nan 8.150 nan 0.000 0.407 120 G N -0.152 108.683 108.800 0.060 0.000 2.415 120 G HA2 0.511 4.475 3.960 0.007 0.000 0.269 120 G HA3 0.511 4.475 3.960 0.007 0.000 0.269 120 G C 0.373 175.277 174.900 0.006 0.000 1.209 120 G CA 0.207 45.327 45.100 0.034 0.000 0.835 120 G HN 1.351 nan 8.290 nan 0.000 0.534 121 G N 1.170 109.968 108.800 -0.003 0.000 2.391 121 G HA2 0.384 4.349 3.960 0.007 0.000 0.305 121 G HA3 0.384 4.349 3.960 0.007 0.000 0.305 121 G C 0.863 175.748 174.900 -0.024 0.000 1.072 121 G CA -0.485 44.603 45.100 -0.019 0.000 1.016 121 G HN 0.523 nan 8.290 nan 0.000 0.418 122 L N 2.438 123.646 121.223 -0.025 0.000 2.084 122 L HA 0.077 4.421 4.340 0.007 0.000 0.202 122 L C 1.631 178.489 176.870 -0.020 0.000 1.074 122 L CA -0.054 54.773 54.840 -0.021 0.000 0.757 122 L CB -0.230 41.817 42.059 -0.021 0.000 0.918 122 L HN 0.438 nan 8.230 nan 0.000 0.444 123 N N 1.541 120.227 118.700 -0.023 0.000 2.374 123 N HA -0.121 4.623 4.740 0.007 0.000 0.269 123 N C 0.724 176.218 175.510 -0.028 0.000 1.310 123 N CA 0.290 53.327 53.050 -0.022 0.000 0.877 123 N CB 0.712 39.181 38.487 -0.030 0.000 1.096 123 N HN 0.094 nan 8.380 nan 0.000 0.484 124 R N 1.725 122.216 120.500 -0.014 0.000 2.328 124 R HA -0.057 4.287 4.340 0.007 0.000 0.207 124 R C 1.471 177.765 176.300 -0.009 0.000 1.056 124 R CA 0.617 56.710 56.100 -0.012 0.000 1.016 124 R CB -0.476 29.821 30.300 -0.005 0.000 0.872 124 R HN 0.673 nan 8.270 nan 0.000 0.471 125 S N -0.578 115.117 115.700 -0.008 0.000 2.548 125 S HA 0.136 4.610 4.470 0.007 0.000 0.215 125 S C 0.957 175.549 174.600 -0.014 0.000 0.976 125 S CA -0.349 57.857 58.200 0.010 0.000 0.908 125 S CB 0.016 63.243 63.200 0.046 0.000 0.781 125 S HN 0.074 nan 8.310 nan 0.000 0.519 126 L N 1.936 123.110 121.223 -0.082 0.000 2.439 126 L HA 0.361 4.705 4.340 0.007 0.000 0.269 126 L C 0.236 177.067 176.870 -0.065 0.000 1.179 126 L CA -0.066 54.681 54.840 -0.155 0.000 0.828 126 L CB 0.569 42.523 42.059 -0.176 0.000 1.106 126 L HN 0.145 nan 8.230 nan 0.000 0.467 127 K N 2.297 122.670 120.400 -0.046 0.000 2.203 127 K HA 0.400 4.724 4.320 0.007 0.000 0.251 127 K C -0.901 175.689 176.600 -0.017 0.000 0.944 127 K CA -1.224 55.053 56.287 -0.017 0.000 0.829 127 K CB 2.036 34.538 32.500 0.003 0.000 1.125 127 K HN 0.194 nan 8.250 nan 0.000 0.430 128 L N 1.930 123.144 121.223 -0.014 0.000 2.640 128 L HA -0.061 4.283 4.340 0.007 0.000 0.280 128 L C 1.218 178.085 176.870 -0.005 0.000 1.229 128 L CA 2.147 56.983 54.840 -0.006 0.000 0.919 128 L CB -0.431 41.621 42.059 -0.012 0.000 1.168 128 L HN 1.010 nan 8.230 nan 0.000 0.496 129 G N 2.199 111.011 108.800 0.020 0.000 2.176 129 G HA2 -0.246 3.718 3.960 0.007 0.000 0.253 129 G HA3 -0.246 3.718 3.960 0.007 0.000 0.253 129 G C 0.301 175.175 174.900 -0.042 0.000 0.979 129 G CA 0.173 45.283 45.100 0.017 0.000 0.641 129 G HN 0.641 nan 8.290 nan 0.000 0.530 130 D N -0.265 120.135 120.400 -0.001 0.000 2.361 130 D HA 0.505 5.149 4.640 0.007 0.000 0.239 130 D C 0.304 176.753 176.300 0.248 0.000 1.200 130 D CA 0.228 54.237 54.000 0.016 0.000 0.915 130 D CB 0.187 41.023 40.800 0.060 0.000 1.170 130 D HN -0.028 nan 8.370 nan 0.000 0.444 131 F N 0.346 120.434 119.950 0.230 0.000 2.426 131 F HA 0.292 4.821 4.527 0.004 0.000 0.348 131 F C 0.144 176.140 175.800 0.326 0.000 1.124 131 F CA -1.142 57.040 58.000 0.302 0.000 1.008 131 F CB 1.136 40.365 39.000 0.382 0.000 1.139 131 F HN -0.147 nan 8.300 nan 0.000 0.452 132 V N 5.865 126.041 119.914 0.437 0.000 2.275 132 V HA 0.304 4.428 4.120 0.007 0.000 0.272 132 V C 0.382 176.606 176.094 0.218 0.000 1.028 132 V CA -0.688 61.789 62.300 0.294 0.000 0.810 132 V CB 0.825 32.744 31.823 0.161 0.000 1.043 132 V HN 0.509 nan 8.190 nan 0.000 0.453 133 I N 5.248 125.970 120.570 0.252 0.000 2.668 133 I HA 0.020 4.194 4.170 0.007 0.000 0.285 133 I C -0.012 176.054 176.117 -0.084 0.000 1.168 133 I CA -0.086 61.262 61.300 0.080 0.000 1.424 133 I CB 0.598 38.731 38.000 0.223 0.000 1.377 133 I HN 0.355 nan 8.210 nan 0.000 0.560 134 L N 8.280 129.314 121.223 -0.316 0.000 2.410 134 L HA 0.066 4.410 4.340 0.007 0.000 0.273 134 L C 1.288 177.682 176.870 -0.793 0.000 1.144 134 L CA 0.586 55.040 54.840 -0.643 0.000 0.863 134 L CB 0.391 41.804 42.059 -1.076 0.000 1.140 134 L HN 0.603 nan 8.230 nan 0.000 0.463 135 K N -0.073 120.028 120.400 -0.497 0.000 2.380 135 K HA 0.351 4.675 4.320 0.007 0.000 0.198 135 K C -0.086 176.480 176.600 -0.056 0.000 1.070 135 K CA -0.204 55.957 56.287 -0.210 0.000 1.040 135 K CB 0.816 33.300 32.500 -0.027 0.000 0.903 135 K HN 0.458 nan 8.250 nan 0.000 0.549 136 D N 0.097 120.397 120.400 -0.167 0.000 2.725 136 D HA 0.203 4.847 4.640 0.007 0.000 0.292 136 D C -1.649 174.784 176.300 0.221 0.000 1.288 136 D CA -0.535 53.552 54.000 0.146 0.000 0.784 136 D CB 1.350 42.196 40.800 0.077 0.000 1.308 136 D HN 0.310 nan 8.370 nan 0.000 0.429 137 H N -1.101 118.158 119.070 0.315 0.000 2.990 137 H HA 0.663 5.224 4.556 0.009 0.000 0.343 137 H C -1.011 174.450 175.328 0.222 0.000 1.270 137 H CA -0.972 55.249 56.048 0.289 0.000 1.118 137 H CB 1.331 31.312 29.762 0.364 0.000 1.861 137 H HN 0.250 nan 8.280 nan 0.000 0.544 138 I N 2.299 123.155 120.570 0.477 0.000 2.439 138 I HA 0.093 4.268 4.170 0.007 0.000 0.283 138 I C -1.093 175.241 176.117 0.361 0.000 1.023 138 I CA -0.594 60.925 61.300 0.365 0.000 1.100 138 I CB 1.862 39.984 38.000 0.203 0.000 1.238 138 I HN 0.576 nan 8.210 nan 0.000 0.445 139 Y N 7.254 127.674 120.300 0.199 0.000 2.724 139 Y HA 0.275 4.830 4.550 0.007 0.000 0.332 139 Y C 1.006 176.943 175.900 0.061 0.000 1.276 139 Y CA -0.668 57.469 58.100 0.062 0.000 1.597 139 Y CB 0.534 39.006 38.460 0.021 0.000 1.584 139 Y HN 0.658 nan 8.280 nan 0.000 0.478 140 L N 4.618 125.948 121.223 0.178 0.000 2.013 140 L HA -0.197 4.147 4.340 0.007 0.000 0.212 140 L C -0.663 176.164 176.870 -0.071 0.000 1.073 140 L CA 1.288 56.156 54.840 0.046 0.000 0.753 140 L CB -1.757 40.333 42.059 0.050 0.000 0.890 140 L HN 0.461 nan 8.230 nan 0.000 0.432 141 P HA -0.136 nan 4.420 nan 0.000 0.216 141 P C 1.556 178.573 177.300 -0.471 0.000 1.150 141 P CA 1.716 64.694 63.100 -0.204 0.000 0.837 141 P CB -0.194 31.456 31.700 -0.084 0.000 0.786 142 G N -0.231 107.925 108.800 -1.073 0.000 2.408 142 G HA2 -0.189 3.775 3.960 0.007 0.000 0.217 142 G HA3 -0.189 3.775 3.960 0.007 0.000 0.217 142 G C 1.464 176.144 174.900 -0.367 0.000 1.150 142 G CA 0.368 44.843 45.100 -1.041 0.000 0.776 142 G HN 0.223 nan 8.290 nan 0.000 0.542 143 L N 0.671 121.765 121.223 -0.215 0.000 2.131 143 L HA 0.033 4.377 4.340 0.007 0.000 0.210 143 L C 2.674 179.497 176.870 -0.077 0.000 1.092 143 L CA 0.894 55.688 54.840 -0.077 0.000 0.759 143 L CB -0.276 41.774 42.059 -0.014 0.000 0.903 143 L HN 0.324 nan 8.230 nan 0.000 0.435 144 G N -1.353 107.382 108.800 -0.108 0.000 3.314 144 G HA2 0.222 4.186 3.960 0.007 0.000 0.238 144 G HA3 0.222 4.186 3.960 0.007 0.000 0.238 144 G C 0.781 175.636 174.900 -0.075 0.000 1.184 144 G CA -0.259 44.797 45.100 -0.074 0.000 0.806 144 G HN 0.215 nan 8.290 nan 0.000 0.536 145 L N -0.597 120.570 121.223 -0.093 0.000 4.692 145 L HA -0.121 4.223 4.340 0.007 0.000 0.400 145 L C -0.016 176.803 176.870 -0.085 0.000 0.912 145 L CA 0.350 55.147 54.840 -0.073 0.000 1.662 145 L CB -1.782 40.251 42.059 -0.043 0.000 1.814 145 L HN 0.275 nan 8.230 nan 0.000 0.580 146 N N 0.548 119.172 118.700 -0.126 0.000 2.453 146 N HA 0.174 4.918 4.740 0.007 0.000 0.270 146 N C 0.262 175.671 175.510 -0.168 0.000 1.195 146 N CA -0.067 52.916 53.050 -0.113 0.000 0.902 146 N CB -0.027 38.410 38.487 -0.083 0.000 1.186 146 N HN 0.378 nan 8.380 nan 0.000 0.510 147 N N 1.252 119.840 118.700 -0.187 0.000 2.513 147 N HA 0.031 4.775 4.740 0.007 0.000 0.268 147 N C 1.275 176.790 175.510 0.008 0.000 1.180 147 N CA -0.088 52.878 53.050 -0.140 0.000 0.948 147 N CB 1.121 39.557 38.487 -0.085 0.000 1.083 147 N HN 0.206 nan 8.380 nan 0.000 0.455 148 I N 3.613 124.261 120.570 0.129 0.000 2.530 148 I HA -0.209 3.965 4.170 0.007 0.000 0.257 148 I C 1.358 177.447 176.117 -0.047 0.000 1.179 148 I CA 1.097 62.421 61.300 0.039 0.000 1.440 148 I CB 0.252 38.276 38.000 0.039 0.000 1.087 148 I HN 0.585 nan 8.210 nan 0.000 0.440 149 L N 0.175 121.367 121.223 -0.052 0.000 2.591 149 L HA 0.110 4.454 4.340 0.007 0.000 0.228 149 L C 0.617 177.422 176.870 -0.109 0.000 1.133 149 L CA -0.391 54.368 54.840 -0.135 0.000 0.880 149 L CB 0.075 42.024 42.059 -0.183 0.000 1.033 149 L HN -0.082 nan 8.230 nan 0.000 0.450 150 V N 1.067 120.939 119.914 -0.069 0.000 2.694 150 V HA 0.404 4.528 4.120 0.007 0.000 0.306 150 V C 0.861 176.915 176.094 -0.066 0.000 1.054 150 V CA 0.814 63.078 62.300 -0.060 0.000 1.161 150 V CB 0.113 31.908 31.823 -0.047 0.000 0.916 150 V HN 0.544 nan 8.190 nan 0.000 0.490 151 G N 6.021 114.784 108.800 -0.062 0.000 2.384 151 G HA2 0.019 3.983 3.960 0.007 0.000 0.668 151 G HA3 0.019 3.983 3.960 0.007 0.000 0.668 151 G C -3.142 171.719 174.900 -0.065 0.000 1.280 151 G CA -0.965 44.100 45.100 -0.058 0.000 0.992 151 G HN 0.655 nan 8.290 nan 0.000 0.512 152 P HA 0.262 nan 4.420 nan 0.000 0.264 152 P C -0.013 177.255 177.300 -0.054 0.000 1.193 152 P CA -0.139 62.932 63.100 -0.047 0.000 0.763 152 P CB 0.431 32.114 31.700 -0.030 0.000 0.810 153 N N 2.642 121.306 118.700 -0.059 0.000 2.513 153 N HA -0.007 4.737 4.740 0.007 0.000 0.268 153 N C -0.344 175.186 175.510 0.033 0.000 1.180 153 N CA 0.035 53.063 53.050 -0.037 0.000 0.948 153 N CB 0.250 38.708 38.487 -0.049 0.000 1.083 153 N HN 0.160 nan 8.380 nan 0.000 0.455 154 Q N 2.484 122.346 119.800 0.103 0.000 2.406 154 Q HA 0.068 4.412 4.340 0.007 0.000 0.242 154 Q C 0.276 176.405 176.000 0.215 0.000 1.036 154 Q CA -0.000 55.911 55.803 0.181 0.000 0.904 154 Q CB 0.793 29.694 28.738 0.270 0.000 1.244 154 Q HN 0.735 nan 8.270 nan 0.000 0.478 155 E N 1.619 121.875 120.200 0.094 0.000 2.204 155 E HA -0.159 4.195 4.350 0.007 0.000 0.194 155 E C 1.414 177.998 176.600 -0.027 0.000 0.989 155 E CA 0.968 57.390 56.400 0.036 0.000 0.824 155 E CB 0.256 29.958 29.700 0.004 0.000 0.756 155 E HN 0.657 nan 8.360 nan 0.000 0.477 156 A N 0.200 122.969 122.820 -0.084 0.000 2.019 156 A HA -0.155 4.169 4.320 0.007 0.000 0.219 156 A C 1.626 178.963 177.584 -0.411 0.000 1.164 156 A CA 1.110 52.983 52.037 -0.274 0.000 0.644 156 A CB -0.398 18.360 19.000 -0.403 0.000 0.805 156 A HN 0.168 nan 8.150 nan 0.000 0.449 157 F N -1.162 118.774 119.950 -0.023 0.000 2.374 157 F HA 0.404 4.935 4.527 0.006 0.000 0.291 157 F C 1.520 177.171 175.800 -0.248 0.000 1.084 157 F CA 0.851 58.819 58.000 -0.053 0.000 1.413 157 F CB -0.004 39.034 39.000 0.065 0.000 1.099 157 F HN 0.376 nan 8.300 nan 0.000 0.534 158 G N -1.341 107.341 108.800 -0.196 0.000 2.430 158 G HA2 0.353 4.317 3.960 0.007 0.000 0.300 158 G HA3 0.353 4.317 3.960 0.007 0.000 0.300 158 G C -1.387 173.345 174.900 -0.280 0.000 1.330 158 G CA -0.612 44.114 45.100 -0.624 0.000 0.813 158 G HN -0.149 nan 8.290 nan 0.000 0.487 159 T N -1.106 113.328 114.554 -0.201 0.000 2.899 159 T HA 0.399 4.753 4.350 0.007 0.000 0.284 159 T C 1.712 176.465 174.700 0.088 0.000 1.004 159 T CA -0.038 62.064 62.100 0.002 0.000 1.043 159 T CB 1.319 70.198 68.868 0.018 0.000 1.013 159 T HN 0.674 nan 8.240 nan 0.000 0.518 160 R N 1.720 122.180 120.500 -0.067 0.000 2.081 160 R HA 0.052 4.396 4.340 0.007 0.000 0.235 160 R C -0.065 175.915 176.300 -0.534 0.000 1.131 160 R CA 1.710 57.589 56.100 -0.367 0.000 0.960 160 R CB -0.283 29.626 30.300 -0.652 0.000 0.856 160 R HN 0.548 nan 8.270 nan 0.000 0.436 161 F N 2.742 122.744 119.950 0.088 0.000 2.366 161 F HA 0.430 4.960 4.527 0.006 0.000 0.357 161 F C -1.962 173.889 175.800 0.085 0.000 1.107 161 F CA -2.939 55.106 58.000 0.075 0.000 1.208 161 F CB 0.877 39.907 39.000 0.050 0.000 1.464 161 F HN 0.000 nan 8.300 nan 0.000 0.501 162 P HA 0.287 nan 4.420 nan 0.000 0.271 162 P C -0.413 176.977 177.300 0.150 0.000 1.216 162 P CA -0.168 63.040 63.100 0.180 0.000 0.776 162 P CB 1.280 33.107 31.700 0.211 0.000 0.881 163 A N 2.586 125.469 122.820 0.105 0.000 2.316 163 A HA 0.416 4.740 4.320 0.007 0.000 0.284 163 A C 0.207 177.822 177.584 0.052 0.000 1.115 163 A CA -0.335 51.747 52.037 0.076 0.000 0.812 163 A CB 0.113 19.145 19.000 0.054 0.000 1.064 163 A HN 0.458 nan 8.150 nan 0.000 0.489 164 L N 2.159 123.403 121.223 0.035 0.000 3.110 164 L HA 0.132 4.476 4.340 0.007 0.000 0.266 164 L C 1.950 178.801 176.870 -0.032 0.000 1.257 164 L CA 0.996 55.831 54.840 -0.009 0.000 1.038 164 L CB -0.345 41.706 42.059 -0.014 0.000 1.395 164 L HN 0.851 nan 8.230 nan 0.000 0.566 165 S N -1.676 114.021 115.700 -0.005 0.000 2.383 165 S HA -0.100 4.374 4.470 0.007 0.000 0.227 165 S C 1.234 175.841 174.600 0.010 0.000 1.026 165 S CA 1.011 59.213 58.200 0.004 0.000 0.981 165 S CB -0.205 63.003 63.200 0.014 0.000 0.818 165 S HN 0.597 nan 8.310 nan 0.000 0.472 166 N N 0.226 118.929 118.700 0.005 0.000 2.553 166 N HA 0.443 5.187 4.740 0.007 0.000 0.298 166 N C 1.026 176.531 175.510 -0.009 0.000 1.596 166 N CA 0.349 53.411 53.050 0.020 0.000 0.910 166 N CB 0.353 38.853 38.487 0.022 0.000 1.336 166 N HN 0.363 nan 8.380 nan 0.000 0.497 167 A N 0.167 122.947 122.820 -0.066 0.000 1.908 167 A HA -0.158 4.167 4.320 0.007 0.000 0.218 167 A C 0.413 177.832 177.584 -0.275 0.000 1.181 167 A CA 1.234 53.146 52.037 -0.208 0.000 0.627 167 A CB -0.481 18.305 19.000 -0.357 0.000 0.818 167 A HN 0.515 nan 8.150 nan 0.000 0.445 168 Y N 0.860 121.157 120.300 -0.006 0.000 2.832 168 Y HA 0.327 4.880 4.550 0.005 0.000 0.372 168 Y C 0.121 176.044 175.900 0.038 0.000 1.238 168 Y CA -1.375 56.732 58.100 0.011 0.000 1.713 168 Y CB -0.986 37.475 38.460 0.001 0.000 1.809 168 Y HN 0.380 nan 8.280 nan 0.000 0.472 169 D N 1.674 122.142 120.400 0.113 0.000 5.698 169 D HA -0.231 4.413 4.640 0.007 0.000 0.147 169 D C 1.472 177.842 176.300 0.117 0.000 1.063 169 D CA 0.708 54.762 54.000 0.089 0.000 0.693 169 D CB 0.839 41.678 40.800 0.064 0.000 1.316 169 D HN 0.642 nan 8.370 nan 0.000 0.740 170 R N 2.875 123.427 120.500 0.087 0.000 2.066 170 R HA -0.152 4.192 4.340 0.007 0.000 0.232 170 R C 1.181 177.518 176.300 0.062 0.000 1.131 170 R CA 1.177 57.327 56.100 0.082 0.000 0.955 170 R CB -0.338 29.998 30.300 0.061 0.000 0.851 170 R HN 0.383 nan 8.270 nan 0.000 0.432 171 D N 1.477 121.899 120.400 0.036 0.000 2.116 171 D HA -0.139 4.505 4.640 0.007 0.000 0.193 171 D C 2.170 178.463 176.300 -0.012 0.000 0.998 171 D CA 1.262 55.269 54.000 0.010 0.000 0.836 171 D CB -0.265 40.534 40.800 -0.001 0.000 0.951 171 D HN 0.227 nan 8.370 nan 0.000 0.449 172 L N 0.291 121.507 121.223 -0.011 0.000 2.083 172 L HA -0.141 4.203 4.340 0.007 0.000 0.209 172 L C 2.611 179.435 176.870 -0.076 0.000 1.083 172 L CA 1.059 55.845 54.840 -0.090 0.000 0.752 172 L CB -0.255 41.776 42.059 -0.046 0.000 0.899 172 L HN -0.014 nan 8.230 nan 0.000 0.433 173 R N 0.068 120.625 120.500 0.095 0.000 2.096 173 R HA -0.194 4.150 4.340 0.007 0.000 0.235 173 R C 2.327 178.689 176.300 0.102 0.000 1.127 173 R CA 1.330 57.535 56.100 0.174 0.000 0.968 173 R CB -0.234 30.176 30.300 0.183 0.000 0.861 173 R HN 0.308 nan 8.270 nan 0.000 0.440 174 K N 0.871 121.303 120.400 0.052 0.000 2.057 174 K HA -0.154 4.170 4.320 0.007 0.000 0.206 174 K C 2.082 178.691 176.600 0.015 0.000 1.050 174 K CA 1.012 57.321 56.287 0.037 0.000 0.935 174 K CB -0.081 32.432 32.500 0.021 0.000 0.715 174 K HN 0.017 nan 8.250 nan 0.000 0.439 175 L N 1.128 122.332 121.223 -0.033 0.000 2.017 175 L HA -0.070 4.274 4.340 0.007 0.000 0.208 175 L C 2.243 179.089 176.870 -0.040 0.000 1.073 175 L CA 2.066 56.870 54.840 -0.061 0.000 0.745 175 L CB -0.752 41.232 42.059 -0.125 0.000 0.894 175 L HN 0.234 nan 8.230 nan 0.000 0.432 176 A N -1.006 121.752 122.820 -0.103 0.000 1.883 176 A HA -0.192 4.132 4.320 0.007 0.000 0.217 176 A C 2.273 180.101 177.584 0.407 0.000 1.186 176 A CA 2.284 54.334 52.037 0.022 0.000 0.624 176 A CB -1.223 17.671 19.000 -0.177 0.000 0.822 176 A HN 0.323 nan 8.150 nan 0.000 0.444 177 V N -0.300 119.770 119.914 0.260 0.000 2.358 177 V HA -0.313 3.811 4.120 0.007 0.000 0.246 177 V C 2.648 178.775 176.094 0.055 0.000 1.047 177 V CA 2.282 64.689 62.300 0.179 0.000 1.035 177 V CB -0.902 30.993 31.823 0.120 0.000 0.658 177 V HN 0.649 nan 8.190 nan 0.000 0.452 178 Q N -0.539 119.288 119.800 0.044 0.000 2.050 178 Q HA -0.172 4.172 4.340 0.007 0.000 0.202 178 Q C 2.351 178.341 176.000 -0.017 0.000 0.980 178 Q CA 1.949 57.751 55.803 -0.001 0.000 0.840 178 Q CB -0.346 28.393 28.738 0.001 0.000 0.898 178 Q HN 0.533 nan 8.270 nan 0.000 0.424 179 V N 0.959 120.903 119.914 0.049 0.000 2.332 179 V HA -0.321 3.803 4.120 0.007 0.000 0.248 179 V C 2.247 178.272 176.094 -0.115 0.000 1.055 179 V CA 1.865 64.210 62.300 0.075 0.000 1.038 179 V CB -1.087 30.883 31.823 0.244 0.000 0.651 179 V HN 0.436 nan 8.190 nan 0.000 0.450 180 A N -0.314 122.329 122.820 -0.295 0.000 1.865 180 A HA -0.272 4.052 4.320 0.007 0.000 0.217 180 A C 2.183 179.229 177.584 -0.897 0.000 1.191 180 A CA 2.072 53.373 52.037 -1.226 0.000 0.623 180 A CB -0.552 17.820 19.000 -1.046 0.000 0.826 180 A HN 0.625 nan 8.150 nan 0.000 0.444 181 E N -0.287 119.657 120.200 -0.427 0.000 2.058 181 E HA -0.238 4.116 4.350 0.007 0.000 0.194 181 E C 2.076 178.552 176.600 -0.206 0.000 0.997 181 E CA 1.428 57.665 56.400 -0.271 0.000 0.801 181 E CB -0.251 29.358 29.700 -0.152 0.000 0.746 181 E HN 0.933 nan 8.360 nan 0.000 0.450 182 E N 0.607 120.713 120.200 -0.155 0.000 2.347 182 E HA -0.147 4.207 4.350 0.007 0.000 0.196 182 E C 0.914 177.477 176.600 -0.062 0.000 1.008 182 E CA 1.012 57.363 56.400 -0.082 0.000 0.852 182 E CB -0.147 29.529 29.700 -0.040 0.000 0.783 182 E HN 0.168 nan 8.360 nan 0.000 0.505 183 N N -0.090 118.541 118.700 -0.114 0.000 2.230 183 N HA 0.172 4.916 4.740 0.007 0.000 0.202 183 N C 0.368 175.929 175.510 0.084 0.000 1.119 183 N CA 0.505 53.573 53.050 0.030 0.000 0.851 183 N CB 1.395 40.015 38.487 0.222 0.000 0.990 183 N HN 0.337 nan 8.380 nan 0.000 0.497 184 G N 0.860 109.622 108.800 -0.062 0.000 2.132 184 G HA2 -0.260 3.704 3.960 0.007 0.000 0.234 184 G HA3 -0.260 3.704 3.960 0.007 0.000 0.234 184 G C 0.182 175.127 174.900 0.074 0.000 0.989 184 G CA 0.336 45.441 45.100 0.007 0.000 0.676 184 G HN 0.485 nan 8.290 nan 0.000 0.522 185 F N -1.722 118.152 119.950 -0.127 0.000 2.815 185 F HA 0.571 5.105 4.527 0.012 0.000 0.335 185 F C 1.411 177.076 175.800 -0.225 0.000 1.179 185 F CA -0.071 57.817 58.000 -0.186 0.000 1.204 185 F CB -0.122 38.743 39.000 -0.225 0.000 1.050 185 F HN 0.083 nan 8.300 nan 0.000 0.510 186 G N 2.118 110.711 108.800 -0.345 0.000 2.450 186 G HA2 -0.354 3.610 3.960 0.007 0.000 0.220 186 G HA3 -0.354 3.610 3.960 0.007 0.000 0.220 186 G C 1.530 176.308 174.900 -0.204 0.000 1.130 186 G CA 1.225 46.147 45.100 -0.297 0.000 0.760 186 G HN 0.546 nan 8.290 nan 0.000 0.557 187 N N 0.937 119.547 118.700 -0.150 0.000 2.443 187 N HA -0.062 4.683 4.740 0.007 0.000 0.184 187 N C 1.904 177.326 175.510 -0.146 0.000 1.037 187 N CA 0.730 53.700 53.050 -0.133 0.000 0.896 187 N CB -0.405 38.033 38.487 -0.082 0.000 0.959 187 N HN 0.396 nan 8.380 nan 0.000 0.442 188 L N 0.350 121.486 121.223 -0.146 0.000 2.446 188 L HA 0.201 4.546 4.340 0.007 0.000 0.219 188 L C 0.239 177.075 176.870 -0.056 0.000 1.116 188 L CA 0.064 54.808 54.840 -0.160 0.000 0.844 188 L CB 0.259 42.098 42.059 -0.367 0.000 0.970 188 L HN -0.070 nan 8.230 nan 0.000 0.457 189 V N 0.322 120.170 119.914 -0.110 0.000 2.427 189 V HA 0.320 4.444 4.120 0.007 0.000 0.286 189 V C -0.190 175.853 176.094 -0.085 0.000 1.034 189 V CA -0.566 61.771 62.300 0.061 0.000 0.893 189 V CB 1.258 33.096 31.823 0.025 0.000 0.982 189 V HN 0.178 nan 8.190 nan 0.000 0.452 190 H N 3.195 122.365 119.070 0.167 0.000 2.908 190 H HA 0.597 5.157 4.556 0.008 0.000 0.350 190 H C -1.195 174.223 175.328 0.150 0.000 1.217 190 H CA -0.952 55.171 56.048 0.126 0.000 1.168 190 H CB 2.548 32.368 29.762 0.098 0.000 1.891 190 H HN 0.545 nan 8.280 nan 0.000 0.566 191 Q N 0.300 120.242 119.800 0.237 0.000 2.365 191 Q HA 0.599 4.943 4.340 0.007 0.000 0.269 191 Q C -0.536 175.528 176.000 0.108 0.000 1.061 191 Q CA -1.011 54.881 55.803 0.149 0.000 0.816 191 Q CB 3.242 32.046 28.738 0.110 0.000 1.325 191 Q HN 0.860 nan 8.270 nan 0.000 0.446 192 G N 0.078 108.907 108.800 0.049 0.000 2.645 192 G HA2 0.495 4.459 3.960 0.007 0.000 0.292 192 G HA3 0.495 4.459 3.960 0.007 0.000 0.292 192 G C -1.561 173.342 174.900 0.005 0.000 1.415 192 G CA -0.492 44.632 45.100 0.040 0.000 0.785 192 G HN 0.341 nan 8.290 nan 0.000 0.483 193 V N 0.778 120.716 119.914 0.040 0.000 2.383 193 V HA 0.395 4.519 4.120 0.007 0.000 0.275 193 V C -0.796 175.375 176.094 0.128 0.000 1.036 193 V CA -0.561 61.782 62.300 0.072 0.000 0.889 193 V CB 0.959 32.827 31.823 0.075 0.000 0.985 193 V HN 0.643 nan 8.190 nan 0.000 0.459 194 Y N 5.112 125.435 120.300 0.038 0.000 2.320 194 Y HA 0.636 5.189 4.550 0.006 0.000 0.334 194 Y C -0.256 175.714 175.900 0.118 0.000 1.055 194 Y CA -0.469 57.670 58.100 0.065 0.000 1.143 194 Y CB 1.728 40.221 38.460 0.055 0.000 1.193 194 Y HN 0.443 nan 8.280 nan 0.000 0.477 195 V N 8.812 128.592 119.914 -0.223 0.000 2.459 195 V HA 0.402 4.527 4.120 0.007 0.000 0.295 195 V C -0.583 175.334 176.094 -0.294 0.000 1.029 195 V CA -0.961 61.277 62.300 -0.103 0.000 0.874 195 V CB 1.443 33.244 31.823 -0.036 0.000 0.985 195 V HN 0.967 nan 8.190 nan 0.000 0.438 196 M N 6.346 125.955 119.600 0.016 0.000 2.120 196 M HA 0.393 4.877 4.480 0.007 0.000 0.354 196 M C -0.289 176.045 176.300 0.057 0.000 1.287 196 M CA -0.098 55.255 55.300 0.089 0.000 1.103 196 M CB 0.384 33.148 32.600 0.272 0.000 1.623 196 M HN 0.829 nan 8.290 nan 0.000 0.471 197 N N 3.678 122.387 118.700 0.016 0.000 2.426 197 N HA 0.334 5.078 4.740 0.007 0.000 0.257 197 N C 0.893 176.444 175.510 0.068 0.000 1.002 197 N CA 0.032 53.097 53.050 0.025 0.000 0.942 197 N CB 1.500 39.978 38.487 -0.016 0.000 1.112 197 N HN 0.782 nan 8.380 nan 0.000 0.499 198 G N 2.377 111.226 108.800 0.082 0.000 2.469 198 G HA2 0.150 4.114 3.960 0.007 0.000 0.220 198 G HA3 0.150 4.114 3.960 0.007 0.000 0.220 198 G C 0.809 175.788 174.900 0.133 0.000 1.136 198 G CA 0.676 45.846 45.100 0.118 0.000 0.759 198 G HN 1.165 nan 8.290 nan 0.000 0.562 199 G N -0.269 108.554 108.800 0.039 0.000 2.698 199 G HA2 -0.068 3.897 3.960 0.007 0.000 0.225 199 G HA3 -0.068 3.897 3.960 0.007 0.000 0.225 199 G C -1.165 173.701 174.900 -0.056 0.000 1.345 199 G CA 0.120 45.182 45.100 -0.064 0.000 0.871 199 G HN 0.409 nan 8.290 nan 0.000 0.540 200 P HA 0.255 nan 4.420 nan 0.000 0.261 200 P C 0.678 177.708 177.300 -0.450 0.000 1.268 200 P CA 0.192 62.994 63.100 -0.497 0.000 0.833 200 P CB -0.028 31.369 31.700 -0.505 0.000 1.231 201 C N 0.897 120.036 119.300 -0.267 0.000 2.662 201 C HA 0.136 4.600 4.460 0.007 0.000 0.420 201 C C 1.110 175.955 174.990 -0.243 0.000 1.314 201 C CA -0.271 58.622 59.018 -0.209 0.000 1.963 201 C CB -1.364 26.323 27.740 -0.089 0.000 2.686 201 C HN 0.239 nan 8.230 nan 0.000 0.609 202 Y N 0.959 121.204 120.300 -0.091 0.000 2.511 202 Y HA 0.146 4.699 4.550 0.006 0.000 0.347 202 Y C 1.024 176.894 175.900 -0.051 0.000 1.257 202 Y CA 0.204 58.264 58.100 -0.066 0.000 1.469 202 Y CB 0.447 38.878 38.460 -0.048 0.000 1.353 202 Y HN 0.601 nan 8.280 nan 0.000 0.617 203 E N 0.425 120.711 120.200 0.143 0.000 2.338 203 E HA 0.135 4.489 4.350 0.007 0.000 0.272 203 E C 0.004 176.634 176.600 0.051 0.000 1.029 203 E CA -0.398 56.039 56.400 0.061 0.000 0.872 203 E CB 0.356 30.079 29.700 0.038 0.000 1.015 203 E HN 0.521 nan 8.360 nan 0.000 0.417 204 T N 0.050 114.620 114.554 0.027 0.000 2.802 204 T HA 0.109 4.463 4.350 0.007 0.000 0.305 204 T C -1.723 172.983 174.700 0.009 0.000 1.053 204 T CA -1.443 60.667 62.100 0.016 0.000 1.058 204 T CB 0.678 69.552 68.868 0.009 0.000 0.988 204 T HN 0.135 nan 8.240 nan 0.000 0.539 205 P HA -0.052 nan 4.420 nan 0.000 0.215 205 P C 1.674 178.973 177.300 -0.001 0.000 1.153 205 P CA 1.638 64.737 63.100 -0.003 0.000 0.853 205 P CB -0.340 31.357 31.700 -0.005 0.000 0.788 206 A N -0.311 122.509 122.820 0.000 0.000 1.930 206 A HA -0.219 4.105 4.320 0.007 0.000 0.217 206 A C 2.129 179.714 177.584 0.001 0.000 1.175 206 A CA 1.623 53.660 52.037 0.001 0.000 0.627 206 A CB -1.119 17.882 19.000 0.001 0.000 0.815 206 A HN 0.181 nan 8.150 nan 0.000 0.443 207 E N -0.870 119.332 120.200 0.003 0.000 2.072 207 E HA -0.151 4.203 4.350 0.007 0.000 0.191 207 E C 2.058 178.658 176.600 0.001 0.000 0.985 207 E CA 1.241 57.642 56.400 0.003 0.000 0.801 207 E CB -0.325 29.378 29.700 0.004 0.000 0.750 207 E HN 0.679 nan 8.360 nan 0.000 0.452 208 C N 0.475 119.775 119.300 0.001 0.000 2.432 208 C HA -0.120 4.344 4.460 0.007 0.000 0.277 208 C C 2.842 177.829 174.990 -0.004 0.000 1.249 208 C CA 1.190 60.206 59.018 -0.003 0.000 1.725 208 C CB -0.983 26.754 27.740 -0.004 0.000 2.028 208 C HN 0.514 nan 8.230 nan 0.000 0.477 209 T N 1.088 115.640 114.554 -0.002 0.000 2.684 209 T HA -0.285 4.069 4.350 0.007 0.000 0.267 209 T C 1.807 176.508 174.700 0.001 0.000 1.036 209 T CA 1.942 64.041 62.100 -0.001 0.000 1.148 209 T CB -0.413 68.455 68.868 -0.001 0.000 0.863 209 T HN 0.633 nan 8.240 nan 0.000 0.436 210 M N 0.592 120.193 119.600 0.002 0.000 2.080 210 M HA -0.079 4.405 4.480 0.007 0.000 0.260 210 M C 1.997 178.301 176.300 0.006 0.000 1.068 210 M CA 1.718 57.021 55.300 0.005 0.000 1.109 210 M CB -0.329 32.274 32.600 0.005 0.000 1.342 210 M HN 0.222 nan 8.290 nan 0.000 0.405 211 L N 0.096 121.320 121.223 0.003 0.000 2.056 211 L HA -0.210 4.135 4.340 0.007 0.000 0.207 211 L C 2.525 179.397 176.870 0.003 0.000 1.078 211 L CA 0.641 55.482 54.840 0.002 0.000 0.749 211 L CB -0.927 41.126 42.059 -0.009 0.000 0.901 211 L HN 0.383 nan 8.230 nan 0.000 0.433 212 L N 0.484 121.707 121.223 0.000 0.000 2.012 212 L HA -0.231 4.113 4.340 0.007 0.000 0.210 212 L C 2.177 179.052 176.870 0.008 0.000 1.073 212 L CA 1.883 56.725 54.840 0.002 0.000 0.748 212 L CB -0.829 41.230 42.059 -0.001 0.000 0.891 212 L HN 0.271 nan 8.230 nan 0.000 0.431 213 N N -0.837 117.868 118.700 0.008 0.000 2.453 213 N HA -0.116 4.628 4.740 0.007 0.000 0.183 213 N C 1.652 177.172 175.510 0.016 0.000 1.041 213 N CA 1.135 54.192 53.050 0.011 0.000 0.900 213 N CB -0.265 38.227 38.487 0.009 0.000 0.961 213 N HN 0.483 nan 8.380 nan 0.000 0.443 214 M N -0.817 118.793 119.600 0.018 0.000 2.619 214 M HA 0.079 4.563 4.480 0.007 0.000 0.251 214 M C 0.764 177.082 176.300 0.030 0.000 1.106 214 M CA 0.422 55.737 55.300 0.025 0.000 1.086 214 M CB 0.259 32.876 32.600 0.028 0.000 1.465 214 M HN 0.222 nan 8.290 nan 0.000 0.506 215 G N 0.266 109.082 108.800 0.026 0.000 2.130 215 G HA2 -0.191 3.773 3.960 0.007 0.000 0.216 215 G HA3 -0.191 3.773 3.960 0.007 0.000 0.216 215 G C -0.226 174.694 174.900 0.034 0.000 0.999 215 G CA -0.540 44.578 45.100 0.030 0.000 0.686 215 G HN 0.457 nan 8.290 nan 0.000 0.515 216 C N 0.720 120.036 119.300 0.026 0.000 2.350 216 C HA 0.599 5.063 4.460 0.007 0.000 0.348 216 C C 1.290 176.286 174.990 0.010 0.000 1.260 216 C CA -0.396 58.635 59.018 0.022 0.000 1.966 216 C CB 1.209 28.952 27.740 0.006 0.000 2.380 216 C HN 0.477 nan 8.230 nan 0.000 0.535 217 D N 0.457 120.865 120.400 0.014 0.000 2.323 217 D HA 0.078 4.722 4.640 0.007 0.000 0.218 217 D C 0.462 176.757 176.300 -0.009 0.000 0.973 217 D CA 1.127 55.130 54.000 0.005 0.000 0.890 217 D CB 0.602 41.413 40.800 0.018 0.000 1.011 217 D HN 0.541 nan 8.370 nan 0.000 0.499 218 V N -1.435 118.471 119.914 -0.013 0.000 3.078 218 V HA 0.705 4.829 4.120 0.007 0.000 0.311 218 V C -0.669 175.319 176.094 -0.177 0.000 1.138 218 V CA -1.027 61.249 62.300 -0.040 0.000 1.007 218 V CB 2.653 34.505 31.823 0.047 0.000 1.045 218 V HN -0.188 nan 8.190 nan 0.000 0.432 219 V N 1.936 121.728 119.914 -0.203 0.000 2.638 219 V HA 1.016 5.141 4.120 0.007 0.000 0.306 219 V C 0.177 176.094 176.094 -0.294 0.000 1.052 219 V CA 0.838 62.945 62.300 -0.322 0.000 0.885 219 V CB 1.315 33.048 31.823 -0.149 0.000 0.999 219 V HN 1.681 nan 8.190 nan 0.000 0.424 220 G N 4.468 112.979 108.800 -0.483 0.000 2.788 220 G HA2 0.555 4.519 3.960 0.007 0.000 0.293 220 G HA3 0.555 4.519 3.960 0.007 0.000 0.293 220 G C -0.546 174.385 174.900 0.051 0.000 1.392 220 G CA -0.640 44.414 45.100 -0.077 0.000 0.810 220 G HN 0.680 nan 8.290 nan 0.000 0.508 221 M N 0.800 120.505 119.600 0.174 0.000 2.412 221 M HA 0.282 4.766 4.480 0.007 0.000 0.315 221 M C 0.623 177.097 176.300 0.290 0.000 1.092 221 M CA -0.193 55.228 55.300 0.201 0.000 0.974 221 M CB 0.839 33.531 32.600 0.152 0.000 1.437 221 M HN 0.533 nan 8.290 nan 0.000 0.524 222 S N -2.338 113.564 115.700 0.338 0.000 2.851 222 S HA 0.724 5.199 4.470 0.007 0.000 0.313 222 S C 0.558 175.247 174.600 0.148 0.000 1.163 222 S CA 0.212 58.590 58.200 0.296 0.000 0.850 222 S CB 2.033 65.448 63.200 0.358 0.000 1.245 222 S HN 0.234 nan 8.310 nan 0.000 0.558 223 T N 0.720 115.298 114.554 0.040 0.000 12.788 223 T HA -0.234 4.120 4.350 0.007 0.000 0.415 223 T C 1.279 175.861 174.700 -0.195 0.000 1.469 223 T CA 1.479 63.513 62.100 -0.111 0.000 2.411 223 T CB -2.223 66.490 68.868 -0.258 0.000 2.796 223 T HN 0.706 nan 8.240 nan 0.000 0.707 224 I N 2.334 122.749 120.570 -0.258 0.000 2.151 224 I HA -0.154 4.020 4.170 0.007 0.000 0.243 224 I C -0.631 175.167 176.117 -0.531 0.000 1.080 224 I CA 2.193 63.194 61.300 -0.498 0.000 1.339 224 I CB -1.381 36.171 38.000 -0.748 0.000 1.039 224 I HN 0.349 nan 8.210 nan 0.000 0.409 225 P HA -0.179 nan 4.420 nan 0.000 0.215 225 P C 1.312 178.506 177.300 -0.177 0.000 1.157 225 P CA 1.535 64.500 63.100 -0.225 0.000 0.874 225 P CB 0.003 31.671 31.700 -0.052 0.000 0.790 226 E N -0.838 119.272 120.200 -0.150 0.000 2.110 226 E HA -0.114 4.241 4.350 0.007 0.000 0.193 226 E C 2.017 178.537 176.600 -0.133 0.000 0.988 226 E CA 0.889 57.213 56.400 -0.127 0.000 0.804 226 E CB -1.102 28.539 29.700 -0.098 0.000 0.745 226 E HN 0.004 nan 8.360 nan 0.000 0.458 227 V N 0.380 120.193 119.914 -0.168 0.000 2.295 227 V HA -0.258 3.866 4.120 0.007 0.000 0.246 227 V C 2.233 178.245 176.094 -0.137 0.000 1.049 227 V CA 1.482 63.679 62.300 -0.171 0.000 1.024 227 V CB -0.476 31.213 31.823 -0.224 0.000 0.648 227 V HN 0.156 nan 8.190 nan 0.000 0.447 228 V N -0.045 119.777 119.914 -0.153 0.000 2.324 228 V HA -0.272 3.852 4.120 0.007 0.000 0.250 228 V C 2.299 178.374 176.094 -0.031 0.000 1.060 228 V CA 1.911 64.168 62.300 -0.072 0.000 1.042 228 V CB -0.544 31.229 31.823 -0.083 0.000 0.650 228 V HN 0.400 nan 8.190 nan 0.000 0.450 229 I N 0.317 120.844 120.570 -0.071 0.000 2.252 229 I HA -0.187 3.987 4.170 0.007 0.000 0.245 229 I C 2.722 178.836 176.117 -0.005 0.000 1.102 229 I CA 1.845 63.110 61.300 -0.058 0.000 1.385 229 I CB -1.647 36.277 38.000 -0.127 0.000 1.064 229 I HN 0.317 nan 8.210 nan 0.000 0.414 230 A N 1.098 123.896 122.820 -0.037 0.000 1.865 230 A HA -0.218 4.106 4.320 0.007 0.000 0.217 230 A C 2.385 179.971 177.584 0.002 0.000 1.191 230 A CA 1.473 53.496 52.037 -0.022 0.000 0.623 230 A CB -0.480 18.492 19.000 -0.046 0.000 0.826 230 A HN 0.230 nan 8.150 nan 0.000 0.444 231 R N -0.770 119.725 120.500 -0.008 0.000 2.091 231 R HA -0.143 4.201 4.340 0.007 0.000 0.238 231 R C 2.150 178.481 176.300 0.052 0.000 1.136 231 R CA 1.585 57.687 56.100 0.003 0.000 0.959 231 R CB -1.399 28.890 30.300 -0.019 0.000 0.856 231 R HN 0.867 nan 8.270 nan 0.000 0.437 232 H N 0.422 119.484 119.070 -0.013 0.000 2.353 232 H HA -0.141 4.419 4.556 0.007 0.000 0.298 232 H C 1.271 176.622 175.328 0.038 0.000 1.103 232 H CA 1.982 58.036 56.048 0.009 0.000 1.293 232 H CB 0.230 29.989 29.762 -0.004 0.000 1.372 232 H HN 0.364 nan 8.280 nan 0.000 0.501 233 C N -0.760 118.562 119.300 0.037 0.000 2.780 233 C HA 0.583 5.048 4.460 0.007 0.000 0.287 233 C C 1.555 176.555 174.990 0.017 0.000 1.288 233 C CA 0.230 59.268 59.018 0.033 0.000 1.713 233 C CB -0.563 27.300 27.740 0.205 0.000 1.955 233 C HN 0.740 nan 8.230 nan 0.000 0.613 234 G N 1.429 110.226 108.800 -0.005 0.000 2.137 234 G HA2 -0.205 3.760 3.960 0.007 0.000 0.237 234 G HA3 -0.205 3.760 3.960 0.007 0.000 0.237 234 G C -0.235 174.666 174.900 0.001 0.000 1.002 234 G CA 0.223 45.318 45.100 -0.008 0.000 0.702 234 G HN 0.721 nan 8.290 nan 0.000 0.515 235 I N 0.840 121.413 120.570 0.005 0.000 2.395 235 I HA 0.216 4.391 4.170 0.007 0.000 0.289 235 I C 0.989 177.100 176.117 -0.010 0.000 1.023 235 I CA -0.495 60.807 61.300 0.002 0.000 1.350 235 I CB 1.041 39.044 38.000 0.005 0.000 1.409 235 I HN 0.165 nan 8.210 nan 0.000 0.507 236 Q N 4.356 124.152 119.800 -0.007 0.000 2.327 236 Q HA 0.375 4.719 4.340 0.007 0.000 0.254 236 Q C -0.945 175.054 176.000 -0.001 0.000 0.952 236 Q CA -0.290 55.509 55.803 -0.007 0.000 0.884 236 Q CB 1.878 30.616 28.738 -0.001 0.000 1.224 236 Q HN 0.412 nan 8.270 nan 0.000 0.422 237 V N 3.454 123.367 119.914 -0.002 0.000 2.540 237 V HA 0.437 4.561 4.120 0.007 0.000 0.302 237 V C -1.034 175.130 176.094 0.118 0.000 1.035 237 V CA -0.704 61.600 62.300 0.007 0.000 0.873 237 V CB 1.212 32.973 31.823 -0.105 0.000 0.992 237 V HN 0.635 nan 8.190 nan 0.000 0.428 238 F N 4.382 124.310 119.950 -0.036 0.000 2.493 238 F HA 0.850 5.379 4.527 0.004 0.000 0.329 238 F C -0.047 175.750 175.800 -0.005 0.000 1.126 238 F CA -0.334 57.642 58.000 -0.039 0.000 0.937 238 F CB 1.344 40.227 39.000 -0.195 0.000 1.146 238 F HN 0.601 nan 8.300 nan 0.000 0.442 239 A N 5.246 127.653 122.820 -0.688 0.000 2.449 239 A HA 0.822 5.146 4.320 0.007 0.000 0.302 239 A C -2.000 175.187 177.584 -0.662 0.000 1.048 239 A CA -0.691 51.040 52.037 -0.509 0.000 0.708 239 A CB 1.741 20.699 19.000 -0.070 0.000 1.274 239 A HN 0.650 nan 8.150 nan 0.000 0.410 240 V N 1.111 120.775 119.914 -0.417 0.000 2.638 240 V HA 0.544 4.668 4.120 0.007 0.000 0.306 240 V C 0.078 176.145 176.094 -0.045 0.000 1.052 240 V CA -0.625 61.549 62.300 -0.211 0.000 0.885 240 V CB 1.955 33.718 31.823 -0.100 0.000 0.999 240 V HN 0.853 nan 8.190 nan 0.000 0.424 241 S N 4.341 120.072 115.700 0.053 0.000 2.480 241 S HA 0.615 5.089 4.470 0.007 0.000 0.286 241 S C -0.477 174.241 174.600 0.197 0.000 1.180 241 S CA -0.359 57.924 58.200 0.138 0.000 1.075 241 S CB 1.245 64.581 63.200 0.226 0.000 0.996 241 S HN 0.582 nan 8.310 nan 0.000 0.487 242 L N 5.073 126.406 121.223 0.184 0.000 2.292 242 L HA 0.443 4.787 4.340 0.007 0.000 0.284 242 L C -0.589 176.400 176.870 0.199 0.000 1.065 242 L CA -0.257 54.738 54.840 0.258 0.000 0.806 242 L CB 0.968 43.150 42.059 0.205 0.000 1.175 242 L HN 0.426 nan 8.230 nan 0.000 0.431 243 V N 5.451 125.480 119.914 0.192 0.000 2.364 243 V HA 0.116 4.241 4.120 0.007 0.000 0.252 243 V C 1.297 177.441 176.094 0.083 0.000 1.075 243 V CA 0.585 62.950 62.300 0.108 0.000 1.033 243 V CB -0.122 31.737 31.823 0.060 0.000 1.116 243 V HN 1.004 nan 8.190 nan 0.000 0.488 244 T N 0.349 114.948 114.554 0.076 0.000 3.065 244 T HA 0.131 4.486 4.350 0.007 0.000 0.252 244 T C 0.545 175.255 174.700 0.017 0.000 1.099 244 T CA 0.004 62.136 62.100 0.053 0.000 1.063 244 T CB -0.125 68.783 68.868 0.067 0.000 0.948 244 T HN 0.707 nan 8.240 nan 0.000 0.506 245 N N 0.337 119.042 118.700 0.009 0.000 2.815 245 N HA 0.205 4.949 4.740 0.007 0.000 0.253 245 N C -1.885 173.609 175.510 -0.026 0.000 1.202 245 N CA -0.809 52.224 53.050 -0.029 0.000 0.925 245 N CB 0.986 39.428 38.487 -0.075 0.000 1.622 245 N HN -0.082 nan 8.380 nan 0.000 0.497 246 I N 1.546 122.094 120.570 -0.038 0.000 2.325 246 I HA 0.165 4.339 4.170 0.007 0.000 0.291 246 I C 0.701 176.793 176.117 -0.041 0.000 1.019 246 I CA -0.300 60.980 61.300 -0.034 0.000 1.302 246 I CB 0.614 38.595 38.000 -0.031 0.000 1.401 246 I HN 0.457 nan 8.210 nan 0.000 0.485 247 S N 5.388 121.069 115.700 -0.032 0.000 2.552 247 S HA 0.161 4.635 4.470 0.007 0.000 0.289 247 S C 0.276 174.857 174.600 -0.032 0.000 1.304 247 S CA -0.511 57.670 58.200 -0.031 0.000 1.063 247 S CB 0.706 63.895 63.200 -0.018 0.000 0.848 247 S HN 0.354 nan 8.310 nan 0.000 0.499 248 V N 5.446 125.338 119.914 -0.037 0.000 2.385 248 V HA 0.164 4.288 4.120 0.007 0.000 0.269 248 V C 0.856 176.937 176.094 -0.020 0.000 1.043 248 V CA -0.130 62.151 62.300 -0.031 0.000 0.906 248 V CB 0.621 32.421 31.823 -0.039 0.000 0.995 248 V HN 0.832 nan 8.190 nan 0.000 0.467 249 L N 2.140 123.353 121.223 -0.016 0.000 2.590 249 L HA 0.335 4.679 4.340 0.007 0.000 0.227 249 L C 0.521 177.385 176.870 -0.009 0.000 1.099 249 L CA 0.248 55.082 54.840 -0.011 0.000 0.872 249 L CB 0.194 42.248 42.059 -0.009 0.000 1.088 249 L HN 0.581 nan 8.230 nan 0.000 0.479 250 D N 0.191 120.585 120.400 -0.012 0.000 2.392 250 D HA 0.094 4.738 4.640 0.007 0.000 0.228 250 D C 0.681 176.974 176.300 -0.011 0.000 1.074 250 D CA -0.145 53.849 54.000 -0.010 0.000 0.838 250 D CB 2.308 43.102 40.800 -0.011 0.000 1.067 250 D HN -0.219 nan 8.370 nan 0.000 0.511 251 V N 3.945 123.854 119.914 -0.008 0.000 2.759 251 V HA -0.126 3.998 4.120 0.007 0.000 0.256 251 V C 1.571 177.660 176.094 -0.008 0.000 1.080 251 V CA 1.639 63.934 62.300 -0.008 0.000 1.101 251 V CB -0.153 31.667 31.823 -0.005 0.000 0.698 251 V HN 0.440 nan 8.190 nan 0.000 0.477 252 E N 0.312 120.507 120.200 -0.008 0.000 2.285 252 E HA 0.043 4.397 4.350 0.007 0.000 0.194 252 E C 1.394 177.988 176.600 -0.010 0.000 0.997 252 E CA 0.496 56.891 56.400 -0.008 0.000 0.845 252 E CB -0.152 29.543 29.700 -0.007 0.000 0.782 252 E HN 0.581 nan 8.360 nan 0.000 0.491 253 S N 0.127 115.820 115.700 -0.013 0.000 2.569 253 S HA -0.075 4.400 4.470 0.007 0.000 0.274 253 S C 0.708 175.298 174.600 -0.017 0.000 1.353 253 S CA -0.154 58.037 58.200 -0.015 0.000 1.023 253 S CB 0.523 63.712 63.200 -0.018 0.000 0.876 253 S HN 0.026 nan 8.310 nan 0.000 0.540 254 D N 0.677 121.065 120.400 -0.019 0.000 2.301 254 D HA 0.198 4.842 4.640 0.007 0.000 0.206 254 D C 0.137 176.421 176.300 -0.027 0.000 0.979 254 D CA 0.186 54.174 54.000 -0.020 0.000 0.874 254 D CB -0.088 40.702 40.800 -0.018 0.000 0.968 254 D HN 0.287 nan 8.370 nan 0.000 0.510 255 L N 1.403 122.608 121.223 -0.030 0.000 2.483 255 L HA 0.152 4.496 4.340 0.007 0.000 0.275 255 L C 0.642 177.481 176.870 -0.052 0.000 1.220 255 L CA 0.645 55.460 54.840 -0.041 0.000 0.833 255 L CB 0.025 42.060 42.059 -0.040 0.000 1.102 255 L HN 0.081 nan 8.230 nan 0.000 0.490 256 K N 1.032 121.389 120.400 -0.072 0.000 2.575 256 K HA 0.677 5.001 4.320 0.007 0.000 0.279 256 K C -2.954 173.549 176.600 -0.163 0.000 0.969 256 K CA -1.699 54.528 56.287 -0.100 0.000 0.868 256 K CB 0.800 33.254 32.500 -0.076 0.000 1.457 256 K HN 0.187 nan 8.250 nan 0.000 0.426 257 P HA 0.208 nan 4.420 nan 0.000 0.276 257 P C -1.468 175.587 177.300 -0.409 0.000 1.230 257 P CA -0.279 62.527 63.100 -0.492 0.000 0.776 257 P CB 0.467 31.530 31.700 -1.062 0.000 0.888 258 N N 0.234 118.769 118.700 -0.274 0.000 2.410 258 N HA 0.133 4.877 4.740 0.007 0.000 0.287 258 N C 0.751 176.257 175.510 -0.007 0.000 1.044 258 N CA -0.482 52.508 53.050 -0.100 0.000 0.881 258 N CB 0.730 39.182 38.487 -0.057 0.000 1.405 258 N HN 0.375 nan 8.380 nan 0.000 0.490 259 H N 2.439 121.534 119.070 0.043 0.000 2.421 259 H HA 0.001 4.561 4.556 0.007 0.000 0.298 259 H C 0.949 176.313 175.328 0.059 0.000 1.087 259 H CA 1.829 57.953 56.048 0.128 0.000 1.330 259 H CB 0.561 30.423 29.762 0.166 0.000 1.388 259 H HN 0.600 nan 8.280 nan 0.000 0.526 260 E N 0.596 120.786 120.200 -0.017 0.000 2.106 260 E HA -0.143 4.211 4.350 0.007 0.000 0.192 260 E C 2.093 178.639 176.600 -0.090 0.000 0.984 260 E CA 1.067 57.422 56.400 -0.075 0.000 0.806 260 E CB -0.087 29.607 29.700 -0.010 0.000 0.750 260 E HN 0.708 nan 8.360 nan 0.000 0.458 261 E N 0.432 120.594 120.200 -0.064 0.000 2.150 261 E HA -0.097 4.257 4.350 0.007 0.000 0.193 261 E C 2.202 178.762 176.600 -0.068 0.000 0.985 261 E CA 0.667 57.032 56.400 -0.059 0.000 0.814 261 E CB 0.093 29.762 29.700 -0.053 0.000 0.752 261 E HN -0.008 nan 8.360 nan 0.000 0.466 262 V N 1.447 121.310 119.914 -0.086 0.000 2.295 262 V HA -0.265 3.859 4.120 0.007 0.000 0.246 262 V C 2.245 178.281 176.094 -0.096 0.000 1.049 262 V CA 1.519 63.781 62.300 -0.064 0.000 1.024 262 V CB -0.386 31.438 31.823 0.001 0.000 0.648 262 V HN 0.287 nan 8.190 nan 0.000 0.447 263 L N -0.057 121.046 121.223 -0.200 0.000 2.046 263 L HA -0.151 4.193 4.340 0.007 0.000 0.208 263 L C 2.746 179.571 176.870 -0.075 0.000 1.077 263 L CA 1.577 56.322 54.840 -0.159 0.000 0.747 263 L CB -0.896 41.033 42.059 -0.217 0.000 0.896 263 L HN 0.366 nan 8.230 nan 0.000 0.432 264 A N -0.171 122.609 122.820 -0.068 0.000 1.902 264 A HA -0.198 4.127 4.320 0.007 0.000 0.217 264 A C 2.378 179.950 177.584 -0.019 0.000 1.181 264 A CA 2.365 54.379 52.037 -0.037 0.000 0.623 264 A CB -0.926 18.053 19.000 -0.036 0.000 0.818 264 A HN 0.390 nan 8.150 nan 0.000 0.443 265 T N -0.225 114.319 114.554 -0.016 0.000 2.708 265 T HA -0.048 4.306 4.350 0.007 0.000 0.266 265 T C 1.991 176.709 174.700 0.030 0.000 1.037 265 T CA 1.508 63.612 62.100 0.006 0.000 1.146 265 T CB -0.722 68.152 68.868 0.009 0.000 0.865 265 T HN 0.588 nan 8.240 nan 0.000 0.435 266 G N 1.185 110.001 108.800 0.027 0.000 2.446 266 G HA2 -0.079 3.885 3.960 0.007 0.000 0.217 266 G HA3 -0.079 3.885 3.960 0.007 0.000 0.217 266 G C 1.845 176.763 174.900 0.030 0.000 1.168 266 G CA 0.924 46.049 45.100 0.042 0.000 0.771 266 G HN 0.586 nan 8.290 nan 0.000 0.551 267 A N 0.130 122.955 122.820 0.008 0.000 1.972 267 A HA -0.075 4.249 4.320 0.007 0.000 0.219 267 A C 2.293 179.882 177.584 0.009 0.000 1.169 267 A CA 2.193 54.231 52.037 0.002 0.000 0.635 267 A CB -0.422 18.573 19.000 -0.009 0.000 0.810 267 A HN 0.432 nan 8.150 nan 0.000 0.446 268 Q N -0.387 119.421 119.800 0.012 0.000 2.170 268 Q HA -0.103 4.241 4.340 0.007 0.000 0.203 268 Q C 1.806 177.821 176.000 0.025 0.000 0.976 268 Q CA 1.411 57.221 55.803 0.011 0.000 0.858 268 Q CB -0.063 28.678 28.738 0.005 0.000 0.907 268 Q HN 0.438 nan 8.270 nan 0.000 0.433 269 R N -0.619 119.918 120.500 0.060 0.000 2.317 269 R HA 0.260 4.604 4.340 0.007 0.000 0.208 269 R C 1.597 177.961 176.300 0.107 0.000 0.914 269 R CA 0.643 56.813 56.100 0.118 0.000 1.060 269 R CB -0.210 30.245 30.300 0.260 0.000 1.015 269 R HN 0.337 nan 8.270 nan 0.000 0.498 270 A N 1.491 124.339 122.820 0.045 0.000 1.883 270 A HA -0.198 4.126 4.320 0.007 0.000 0.217 270 A C 1.934 179.523 177.584 0.007 0.000 1.186 270 A CA 1.354 53.397 52.037 0.009 0.000 0.624 270 A CB -0.223 18.772 19.000 -0.008 0.000 0.822 270 A HN 0.312 nan 8.150 nan 0.000 0.444 271 E N -0.893 119.314 120.200 0.011 0.000 2.058 271 E HA -0.207 4.147 4.350 0.007 0.000 0.194 271 E C 1.989 178.596 176.600 0.011 0.000 0.997 271 E CA 1.289 57.693 56.400 0.007 0.000 0.801 271 E CB -0.306 29.393 29.700 -0.001 0.000 0.746 271 E HN 0.471 nan 8.360 nan 0.000 0.450 272 L N 0.778 122.004 121.223 0.004 0.000 1.994 272 L HA -0.178 4.166 4.340 0.007 0.000 0.208 272 L C 2.470 179.390 176.870 0.084 0.000 1.071 272 L CA 1.717 56.530 54.840 -0.045 0.000 0.745 272 L CB -0.560 41.441 42.059 -0.098 0.000 0.892 272 L HN 0.136 nan 8.230 nan 0.000 0.431 273 M N -0.579 119.112 119.600 0.151 0.000 2.082 273 M HA -0.291 4.194 4.480 0.007 0.000 0.258 273 M C 2.329 178.683 176.300 0.090 0.000 1.069 273 M CA 2.305 57.658 55.300 0.089 0.000 1.102 273 M CB -0.672 31.856 32.600 -0.120 0.000 1.336 273 M HN 0.527 nan 8.290 nan 0.000 0.404 274 Q N -1.084 118.729 119.800 0.020 0.000 2.014 274 Q HA -0.244 4.100 4.340 0.007 0.000 0.207 274 Q C 2.159 178.253 176.000 0.157 0.000 0.993 274 Q CA 2.647 58.475 55.803 0.042 0.000 0.850 274 Q CB -0.627 28.122 28.738 0.019 0.000 0.916 274 Q HN 0.614 nan 8.270 nan 0.000 0.417 275 S N -0.466 115.327 115.700 0.155 0.000 2.370 275 S HA -0.177 4.297 4.470 0.007 0.000 0.226 275 S C 1.395 176.205 174.600 0.350 0.000 1.033 275 S CA 1.376 59.691 58.200 0.192 0.000 1.011 275 S CB -0.622 62.653 63.200 0.125 0.000 0.852 275 S HN 0.666 nan 8.310 nan 0.000 0.457 276 W N 1.321 122.748 121.300 0.211 0.000 2.333 276 W HA -0.065 4.595 4.660 0.001 0.000 0.316 276 W C 1.709 178.419 176.519 0.318 0.000 1.215 276 W CA 1.037 58.603 57.345 0.368 0.000 1.278 276 W CB -1.286 28.457 29.460 0.471 0.000 1.154 276 W HN 0.356 nan 8.180 nan 0.000 0.486 277 F N 1.090 121.099 119.950 0.098 0.000 2.095 277 F HA -0.195 4.338 4.527 0.010 0.000 0.298 277 F C 2.444 178.227 175.800 -0.028 0.000 1.104 277 F CA 2.247 60.201 58.000 -0.077 0.000 1.232 277 F CB -1.171 37.799 39.000 -0.049 0.000 0.987 277 F HN -0.028 nan 8.300 nan 0.000 0.475 278 E N -0.086 120.245 120.200 0.219 0.000 2.085 278 E HA -0.246 4.108 4.350 0.007 0.000 0.194 278 E C 2.115 178.771 176.600 0.092 0.000 0.994 278 E CA 1.495 57.972 56.400 0.127 0.000 0.801 278 E CB -0.211 29.562 29.700 0.122 0.000 0.743 278 E HN 0.407 nan 8.360 nan 0.000 0.453 279 K N 0.281 120.767 120.400 0.143 0.000 2.155 279 K HA -0.050 4.274 4.320 0.007 0.000 0.203 279 K C 2.126 178.759 176.600 0.056 0.000 1.052 279 K CA 0.643 57.007 56.287 0.128 0.000 0.948 279 K CB 0.009 32.640 32.500 0.219 0.000 0.728 279 K HN 0.110 nan 8.250 nan 0.000 0.448 280 I N 1.119 121.680 120.570 -0.016 0.000 2.142 280 I HA -0.301 3.873 4.170 0.007 0.000 0.240 280 I C 2.186 178.206 176.117 -0.161 0.000 1.078 280 I CA 1.386 62.578 61.300 -0.180 0.000 1.343 280 I CB -0.259 37.444 38.000 -0.495 0.000 1.046 280 I HN 0.097 nan 8.210 nan 0.000 0.405 281 I N 0.474 120.965 120.570 -0.132 0.000 2.264 281 I HA -0.309 3.865 4.170 0.007 0.000 0.248 281 I C 2.559 178.646 176.117 -0.049 0.000 1.111 281 I CA 1.450 62.694 61.300 -0.092 0.000 1.382 281 I CB -0.422 37.549 38.000 -0.048 0.000 1.060 281 I HN 0.302 nan 8.210 nan 0.000 0.418 282 E N 1.387 121.575 120.200 -0.020 0.000 2.118 282 E HA -0.241 4.114 4.350 0.007 0.000 0.195 282 E C 1.718 178.310 176.600 -0.014 0.000 0.992 282 E CA 1.366 57.764 56.400 -0.003 0.000 0.804 282 E CB 0.146 29.858 29.700 0.020 0.000 0.741 282 E HN 0.412 nan 8.360 nan 0.000 0.458 283 K N -0.150 120.234 120.400 -0.028 0.000 2.374 283 K HA 0.174 4.498 4.320 0.007 0.000 0.196 283 K C -0.014 176.557 176.600 -0.048 0.000 1.023 283 K CA -0.303 55.965 56.287 -0.031 0.000 1.103 283 K CB 0.379 32.864 32.500 -0.025 0.000 0.848 283 K HN 0.116 nan 8.250 nan 0.000 0.528 284 L N 2.829 124.013 121.223 -0.064 0.000 2.485 284 L HA 0.058 4.402 4.340 0.007 0.000 0.275 284 L C -2.090 174.754 176.870 -0.043 0.000 1.207 284 L CA -1.686 53.113 54.840 -0.068 0.000 0.855 284 L CB -0.124 41.889 42.059 -0.077 0.000 1.114 284 L HN -0.183 nan 8.230 nan 0.000 0.485 285 P HA 0.115 nan 4.420 nan 0.000 0.276 285 P C -1.151 176.137 177.300 -0.020 0.000 1.264 285 P CA -0.209 62.876 63.100 -0.025 0.000 0.769 285 P CB 0.437 32.123 31.700 -0.023 0.000 0.840 286 K N 2.027 122.419 120.400 -0.015 0.000 2.221 286 K HA 0.777 5.101 4.320 0.007 0.000 0.243 286 K C -0.876 175.720 176.600 -0.006 0.000 0.968 286 K CA -0.858 55.423 56.287 -0.010 0.000 0.846 286 K CB 2.089 34.584 32.500 -0.007 0.000 1.141 286 K HN 0.190 nan 8.250 nan 0.000 0.434 287 D N 0.000 120.398 120.400 -0.004 0.000 6.856 287 D HA 0.000 4.644 4.640 0.007 0.000 0.175 287 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 287 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683