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 2bek_1_B DATA FIRST_RESID 5 DATA SEQUENCE KVRRIALANQ KGGVGKTTTA INLAAYLARL GKRVLLVDLA PQGNATSGLG DATA SEQUENCE VRAERGVYHL LQGEPLEGLV HPVDGFHLLP ATPDLVGATV ELAGAPTALR DATA SEQUENCE EALRDEGYDL VLLDAPPSLS PLTLNALAAA EGVVVPVQAE YYALEGVAGL DATA SEQUENCE LATLEEVRAG LNPRLRLLGI LVTMYDGRTL LAQQVEAQLR AHFGEKVFWT DATA SEQUENCE VIPRNVRLAE APSFGKTIAQ HAPTSPGAHA YRRLAEEVMA RVQE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.612 176.600 0.021 0.000 0.988 5 K CA 0.000 56.298 56.287 0.019 0.000 0.838 5 K CB 0.000 32.513 32.500 0.021 0.000 1.064 6 V N 4.773 124.702 119.914 0.024 0.000 2.432 6 V HA 0.313 4.433 4.120 -0.001 0.000 0.271 6 V C 0.860 176.971 176.094 0.029 0.000 1.046 6 V CA 0.028 62.343 62.300 0.026 0.000 0.945 6 V CB 1.089 32.929 31.823 0.029 0.000 0.992 6 V HN 0.751 nan 8.190 nan 0.000 0.471 7 R N 2.982 123.499 120.500 0.028 0.000 2.167 7 R HA 0.311 4.651 4.340 -0.001 0.000 0.195 7 R C 0.367 176.682 176.300 0.025 0.000 1.027 7 R CA -0.142 55.978 56.100 0.032 0.000 1.114 7 R CB 0.445 30.768 30.300 0.039 0.000 1.075 7 R HN 0.495 nan 8.270 nan 0.000 0.538 8 R N 1.367 121.878 120.500 0.018 0.000 2.265 8 R HA 0.441 4.780 4.340 -0.001 0.000 0.319 8 R C -0.670 175.634 176.300 0.007 0.000 1.006 8 R CA -0.138 55.966 56.100 0.007 0.000 0.880 8 R CB 1.395 31.698 30.300 0.005 0.000 1.077 8 R HN 0.024 nan 8.270 nan 0.000 0.454 9 I N 2.145 122.716 120.570 0.001 0.000 2.418 9 I HA 0.373 4.542 4.170 -0.001 0.000 0.287 9 I C -0.203 175.913 176.117 -0.001 0.000 1.008 9 I CA -0.790 60.515 61.300 0.008 0.000 1.104 9 I CB 2.070 40.080 38.000 0.017 0.000 1.264 9 I HN 0.626 nan 8.210 nan 0.000 0.438 10 A N 7.373 130.195 122.820 0.003 0.000 2.301 10 A HA 0.719 5.039 4.320 -0.001 0.000 0.312 10 A C -0.673 176.914 177.584 0.005 0.000 1.182 10 A CA -0.476 51.560 52.037 -0.002 0.000 0.826 10 A CB 0.734 19.732 19.000 -0.003 0.000 1.134 10 A HN 0.561 nan 8.150 nan 0.000 0.501 11 L N 2.374 123.596 121.223 -0.001 0.000 2.264 11 L HA 0.620 4.959 4.340 -0.001 0.000 0.287 11 L C 0.366 177.237 176.870 0.002 0.000 1.039 11 L CA 0.266 55.109 54.840 0.006 0.000 0.829 11 L CB -0.075 41.983 42.059 -0.001 0.000 1.211 11 L HN 0.846 nan 8.230 nan 0.000 0.427 12 A N 4.343 127.165 122.820 0.003 0.000 2.475 12 A HA 0.855 5.174 4.320 -0.001 0.000 0.301 12 A C -0.652 176.927 177.584 -0.008 0.000 1.059 12 A CA -0.543 51.491 52.037 -0.004 0.000 0.710 12 A CB 2.252 21.246 19.000 -0.009 0.000 1.288 12 A HN 0.590 nan 8.150 nan 0.000 0.408 13 N N 0.699 119.393 118.700 -0.011 0.000 3.343 13 N HA -0.009 4.731 4.740 -0.001 0.000 0.225 13 N C 0.163 175.664 175.510 -0.016 0.000 1.096 13 N CA 0.188 53.228 53.050 -0.016 0.000 1.040 13 N CB 1.269 39.750 38.487 -0.009 0.000 1.611 13 N HN 0.812 nan 8.380 nan 0.000 0.689 14 Q N 1.081 120.868 119.800 -0.022 0.000 2.437 14 Q HA -0.062 4.277 4.340 -0.001 0.000 0.210 14 Q C 0.045 176.030 176.000 -0.026 0.000 0.972 14 Q CA 0.843 56.632 55.803 -0.023 0.000 0.903 14 Q CB 0.107 28.829 28.738 -0.027 0.000 0.967 14 Q HN 0.272 nan 8.270 nan 0.000 0.486 15 K N 1.616 122.002 120.400 -0.024 0.000 2.368 15 K HA 0.242 4.562 4.320 -0.001 0.000 0.282 15 K C -0.200 176.393 176.600 -0.012 0.000 1.035 15 K CA 0.288 56.561 56.287 -0.024 0.000 0.973 15 K CB 0.870 33.363 32.500 -0.012 0.000 0.957 15 K HN 0.267 nan 8.250 nan 0.000 0.474 16 G N 1.963 110.753 108.800 -0.016 0.000 2.467 16 G HA2 0.415 4.375 3.960 -0.001 0.000 0.257 16 G HA3 0.415 4.375 3.960 -0.001 0.000 0.257 16 G C 0.303 175.209 174.900 0.011 0.000 1.227 16 G CA -0.307 44.789 45.100 -0.006 0.000 0.835 16 G HN 1.093 nan 8.290 nan 0.000 0.556 17 G N -0.489 108.320 108.800 0.015 0.000 2.350 17 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.298 17 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.298 17 G C 0.648 175.572 174.900 0.040 0.000 1.037 17 G CA 0.798 45.914 45.100 0.027 0.000 1.074 17 G HN 1.949 nan 8.290 nan 0.000 0.511 18 V N -2.971 116.966 119.914 0.039 0.000 3.427 18 V HA 0.691 4.810 4.120 -0.001 0.000 0.305 18 V C 1.659 177.790 176.094 0.061 0.000 1.412 18 V CA 0.692 63.021 62.300 0.050 0.000 1.086 18 V CB 0.094 31.941 31.823 0.040 0.000 0.964 18 V HN 2.223 nan 8.190 nan 0.000 0.439 19 G N 0.944 109.780 108.800 0.060 0.000 2.134 19 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.209 19 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.209 19 G C 0.645 175.585 174.900 0.065 0.000 0.993 19 G CA 0.422 45.569 45.100 0.080 0.000 0.669 19 G HN 0.482 nan 8.290 nan 0.000 0.519 20 K N -0.373 120.050 120.400 0.038 0.000 2.002 20 K HA -0.066 4.254 4.320 -0.001 0.000 0.209 20 K C 2.603 179.205 176.600 0.004 0.000 1.048 20 K CA 1.947 58.247 56.287 0.022 0.000 0.930 20 K CB -0.329 32.178 32.500 0.011 0.000 0.714 20 K HN 0.322 nan 8.250 nan 0.000 0.438 21 T N 0.695 115.248 114.554 -0.001 0.000 2.737 21 T HA -0.111 4.239 4.350 -0.001 0.000 0.265 21 T C 1.968 176.644 174.700 -0.040 0.000 1.038 21 T CA 1.736 63.825 62.100 -0.018 0.000 1.144 21 T CB -0.369 68.492 68.868 -0.011 0.000 0.866 21 T HN 0.266 nan 8.240 nan 0.000 0.434 22 T N 1.814 116.354 114.554 -0.023 0.000 2.720 22 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 22 T C 2.233 176.812 174.700 -0.202 0.000 1.037 22 T CA 1.678 63.743 62.100 -0.058 0.000 1.144 22 T CB -0.621 68.271 68.868 0.040 0.000 0.864 22 T HN 0.404 nan 8.240 nan 0.000 0.444 23 T N 1.721 116.223 114.554 -0.087 0.000 2.812 23 T HA 0.076 4.426 4.350 -0.001 0.000 0.264 23 T C 2.426 177.020 174.700 -0.176 0.000 1.042 23 T CA 1.000 63.035 62.100 -0.108 0.000 1.140 23 T CB -0.499 68.443 68.868 0.124 0.000 0.870 23 T HN 0.419 nan 8.240 nan 0.000 0.445 24 A N 1.302 124.053 122.820 -0.116 0.000 1.883 24 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 24 A C 2.283 179.746 177.584 -0.202 0.000 1.186 24 A CA 1.316 53.277 52.037 -0.128 0.000 0.624 24 A CB -0.828 18.124 19.000 -0.081 0.000 0.822 24 A HN 0.503 nan 8.150 nan 0.000 0.444 25 I N 0.002 120.466 120.570 -0.177 0.000 2.142 25 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 25 I C 1.940 177.906 176.117 -0.251 0.000 1.078 25 I CA 1.352 62.556 61.300 -0.159 0.000 1.343 25 I CB -0.422 37.546 38.000 -0.053 0.000 1.046 25 I HN 0.317 nan 8.210 nan 0.000 0.405 26 N N 0.565 119.056 118.700 -0.349 0.000 2.396 26 N HA -0.062 4.678 4.740 -0.001 0.000 0.180 26 N C 1.898 177.287 175.510 -0.202 0.000 1.028 26 N CA 0.827 53.659 53.050 -0.363 0.000 0.893 26 N CB -0.102 37.939 38.487 -0.744 0.000 0.967 26 N HN 0.355 nan 8.380 nan 0.000 0.440 27 L N 0.634 121.716 121.223 -0.235 0.000 2.072 27 L HA -0.036 4.304 4.340 -0.001 0.000 0.205 27 L C 2.153 178.925 176.870 -0.163 0.000 1.079 27 L CA 0.772 55.566 54.840 -0.076 0.000 0.752 27 L CB -0.264 41.748 42.059 -0.079 0.000 0.906 27 L HN 0.084 nan 8.230 nan 0.000 0.436 28 A N -0.213 122.382 122.820 -0.374 0.000 1.902 28 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 28 A C 2.442 179.660 177.584 -0.610 0.000 1.181 28 A CA 1.623 53.260 52.037 -0.667 0.000 0.623 28 A CB -0.709 17.505 19.000 -1.310 0.000 0.818 28 A HN 0.495 nan 8.150 nan 0.000 0.443 29 A N -1.380 121.163 122.820 -0.462 0.000 1.883 29 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 29 A C 2.067 179.470 177.584 -0.303 0.000 1.186 29 A CA 1.725 53.630 52.037 -0.220 0.000 0.624 29 A CB -0.776 18.064 19.000 -0.267 0.000 0.822 29 A HN 0.595 nan 8.150 nan 0.000 0.444 30 Y N -0.447 119.831 120.300 -0.038 0.000 2.475 30 Y HA 0.129 4.679 4.550 -0.000 0.000 0.289 30 Y C 2.046 177.941 175.900 -0.009 0.000 1.121 30 Y CA 0.604 58.703 58.100 -0.002 0.000 1.257 30 Y CB -0.216 38.255 38.460 0.017 0.000 1.026 30 Y HN 0.163 nan 8.280 nan 0.000 0.555 31 L N -1.127 120.130 121.223 0.056 0.000 2.156 31 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 31 L C 2.559 179.446 176.870 0.028 0.000 1.095 31 L CA 0.972 55.831 54.840 0.030 0.000 0.770 31 L CB -0.605 41.439 42.059 -0.024 0.000 0.914 31 L HN 0.201 nan 8.230 nan 0.000 0.439 32 A N 0.143 122.970 122.820 0.012 0.000 1.930 32 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 32 A C 2.295 179.910 177.584 0.052 0.000 1.175 32 A CA 1.148 53.221 52.037 0.059 0.000 0.627 32 A CB -0.376 18.714 19.000 0.149 0.000 0.815 32 A HN 0.308 nan 8.150 nan 0.000 0.443 33 R N -0.685 119.841 120.500 0.044 0.000 2.280 33 R HA 0.164 4.503 4.340 -0.001 0.000 0.207 33 R C 0.993 177.337 176.300 0.073 0.000 1.043 33 R CA 0.422 56.556 56.100 0.055 0.000 1.006 33 R CB -0.226 30.112 30.300 0.062 0.000 0.885 33 R HN 0.456 nan 8.270 nan 0.000 0.467 34 L N -0.561 120.706 121.223 0.073 0.000 2.592 34 L HA 0.199 4.539 4.340 -0.001 0.000 0.227 34 L C 0.892 177.790 176.870 0.047 0.000 1.127 34 L CA 0.226 55.105 54.840 0.065 0.000 0.884 34 L CB 0.463 42.562 42.059 0.067 0.000 1.065 34 L HN 0.409 nan 8.230 nan 0.000 0.457 35 G N -0.081 108.744 108.800 0.042 0.000 2.132 35 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.234 35 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.234 35 G C 0.083 175.001 174.900 0.030 0.000 0.989 35 G CA -0.281 44.839 45.100 0.032 0.000 0.676 35 G HN 0.138 nan 8.290 nan 0.000 0.522 36 K N 0.306 120.728 120.400 0.036 0.000 2.110 36 K HA 0.483 4.803 4.320 -0.001 0.000 0.263 36 K C 0.595 177.223 176.600 0.047 0.000 0.975 36 K CA -0.715 55.595 56.287 0.038 0.000 0.895 36 K CB 1.076 33.599 32.500 0.038 0.000 1.060 36 K HN 0.331 nan 8.250 nan 0.000 0.448 37 R N 1.248 121.780 120.500 0.054 0.000 2.210 37 R HA 0.293 4.632 4.340 -0.001 0.000 0.338 37 R C -0.364 176.055 176.300 0.198 0.000 1.062 37 R CA -0.439 55.708 56.100 0.079 0.000 0.902 37 R CB 0.571 30.872 30.300 0.001 0.000 1.050 37 R HN 0.190 nan 8.270 nan 0.000 0.461 38 V N 4.805 124.836 119.914 0.195 0.000 2.555 38 V HA 0.373 4.492 4.120 -0.001 0.000 0.302 38 V C -0.687 175.451 176.094 0.073 0.000 1.038 38 V CA -0.993 61.379 62.300 0.119 0.000 0.887 38 V CB 1.907 33.716 31.823 -0.022 0.000 0.991 38 V HN 0.476 nan 8.190 nan 0.000 0.434 39 L N 5.394 126.505 121.223 -0.187 0.000 2.325 39 L HA 0.701 5.040 4.340 -0.001 0.000 0.281 39 L C -1.025 175.752 176.870 -0.154 0.000 1.004 39 L CA -0.367 54.257 54.840 -0.360 0.000 0.823 39 L CB 1.468 42.953 42.059 -0.956 0.000 1.236 39 L HN 0.629 nan 8.230 nan 0.000 0.415 40 L N 6.513 127.729 121.223 -0.010 0.000 2.287 40 L HA 0.667 5.007 4.340 -0.001 0.000 0.287 40 L C -1.131 175.740 176.870 0.002 0.000 1.022 40 L CA -0.227 54.605 54.840 -0.013 0.000 0.814 40 L CB 1.678 43.772 42.059 0.059 0.000 1.217 40 L HN 0.412 nan 8.230 nan 0.000 0.420 41 V N 4.274 124.173 119.914 -0.025 0.000 2.384 41 V HA 0.358 4.478 4.120 -0.001 0.000 0.287 41 V C -0.542 175.549 176.094 -0.005 0.000 1.020 41 V CA -0.702 61.591 62.300 -0.012 0.000 0.850 41 V CB 1.407 33.216 31.823 -0.023 0.000 0.987 41 V HN 0.688 nan 8.190 nan 0.000 0.436 42 D N 4.401 124.804 120.400 0.004 0.000 2.380 42 D HA 0.330 4.970 4.640 -0.001 0.000 0.230 42 D C 0.462 176.765 176.300 0.006 0.000 1.154 42 D CA -0.046 53.955 54.000 0.001 0.000 0.859 42 D CB 1.366 42.165 40.800 -0.002 0.000 1.045 42 D HN 0.472 nan 8.370 nan 0.000 0.495 43 L N 2.230 123.454 121.223 0.002 0.000 2.640 43 L HA 0.343 4.683 4.340 -0.001 0.000 0.230 43 L C 0.913 177.785 176.870 0.004 0.000 1.123 43 L CA -0.308 54.536 54.840 0.007 0.000 0.900 43 L CB 0.266 42.327 42.059 0.003 0.000 1.146 43 L HN 0.310 nan 8.230 nan 0.000 0.484 44 A N 0.382 123.201 122.820 -0.002 0.000 2.328 44 A HA 0.423 4.742 4.320 -0.001 0.000 0.284 44 A C -1.713 175.865 177.584 -0.010 0.000 1.160 44 A CA -1.175 50.858 52.037 -0.007 0.000 0.818 44 A CB 0.405 19.399 19.000 -0.009 0.000 1.087 44 A HN -0.052 nan 8.150 nan 0.000 0.504 45 P HA -0.162 nan 4.420 nan 0.000 0.219 45 P C 1.053 178.339 177.300 -0.024 0.000 1.146 45 P CA 1.222 64.309 63.100 -0.021 0.000 0.808 45 P CB 0.237 31.923 31.700 -0.023 0.000 0.779 46 Q N -1.151 118.636 119.800 -0.021 0.000 2.226 46 Q HA 0.063 4.403 4.340 -0.001 0.000 0.204 46 Q C 1.548 177.534 176.000 -0.023 0.000 0.975 46 Q CA 1.337 57.127 55.803 -0.022 0.000 0.866 46 Q CB -1.108 27.619 28.738 -0.019 0.000 0.915 46 Q HN 0.192 nan 8.270 nan 0.000 0.440 47 G N 0.572 109.359 108.800 -0.021 0.000 2.249 47 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.273 47 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.273 47 G C 0.490 175.375 174.900 -0.025 0.000 1.036 47 G CA 0.524 45.611 45.100 -0.023 0.000 0.824 47 G HN 0.273 nan 8.290 nan 0.000 0.504 48 N N 0.505 119.193 118.700 -0.021 0.000 2.142 48 N HA -0.028 4.711 4.740 -0.001 0.000 0.186 48 N C 2.607 178.106 175.510 -0.020 0.000 1.023 48 N CA 1.707 54.744 53.050 -0.022 0.000 0.852 48 N CB -0.545 37.932 38.487 -0.017 0.000 0.998 48 N HN 0.744 nan 8.380 nan 0.000 0.424 49 A N 0.451 123.263 122.820 -0.014 0.000 1.908 49 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 49 A C 2.362 179.942 177.584 -0.006 0.000 1.181 49 A CA 2.053 54.087 52.037 -0.005 0.000 0.627 49 A CB -1.058 17.942 19.000 -0.000 0.000 0.818 49 A HN 0.317 nan 8.150 nan 0.000 0.445 50 T N -0.108 114.432 114.554 -0.023 0.000 2.737 50 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 50 T C 2.263 176.930 174.700 -0.055 0.000 1.038 50 T CA 1.692 63.762 62.100 -0.050 0.000 1.144 50 T CB -0.313 68.516 68.868 -0.065 0.000 0.866 50 T HN 0.490 nan 8.240 nan 0.000 0.434 51 S N 1.002 116.674 115.700 -0.045 0.000 2.383 51 S HA -0.004 4.465 4.470 -0.001 0.000 0.227 51 S C 2.389 176.965 174.600 -0.041 0.000 1.026 51 S CA 0.992 59.164 58.200 -0.046 0.000 0.981 51 S CB -0.724 62.450 63.200 -0.044 0.000 0.818 51 S HN 0.631 nan 8.310 nan 0.000 0.472 52 G N 0.750 109.532 108.800 -0.031 0.000 2.559 52 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.216 52 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.216 52 G C 0.959 175.854 174.900 -0.009 0.000 1.126 52 G CA 0.331 45.418 45.100 -0.023 0.000 0.778 52 G HN 0.467 nan 8.290 nan 0.000 0.543 53 L N -0.021 121.194 121.223 -0.013 0.000 2.769 53 L HA 0.315 4.655 4.340 -0.001 0.000 0.240 53 L C 1.754 178.604 176.870 -0.035 0.000 1.163 53 L CA 0.235 55.066 54.840 -0.016 0.000 0.962 53 L CB 0.321 42.373 42.059 -0.012 0.000 1.258 53 L HN 0.261 nan 8.230 nan 0.000 0.513 54 G N 0.621 109.402 108.800 -0.033 0.000 2.160 54 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.251 54 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.251 54 G C 0.035 174.910 174.900 -0.042 0.000 1.008 54 G CA 0.202 45.284 45.100 -0.030 0.000 0.724 54 G HN 0.149 nan 8.290 nan 0.000 0.514 55 V N 0.257 120.127 119.914 -0.074 0.000 2.547 55 V HA 0.747 4.866 4.120 -0.001 0.000 0.299 55 V C 0.591 176.619 176.094 -0.109 0.000 1.040 55 V CA -0.719 61.510 62.300 -0.119 0.000 0.913 55 V CB 1.888 33.557 31.823 -0.257 0.000 0.992 55 V HN 0.422 nan 8.190 nan 0.000 0.449 56 R N 3.139 123.587 120.500 -0.086 0.000 2.468 56 R HA 0.737 5.077 4.340 -0.001 0.000 0.302 56 R C -0.910 175.366 176.300 -0.040 0.000 1.041 56 R CA -0.216 55.851 56.100 -0.056 0.000 0.899 56 R CB 1.427 31.710 30.300 -0.029 0.000 1.167 56 R HN 0.860 nan 8.270 nan 0.000 0.483 57 A N 2.888 125.677 122.820 -0.052 0.000 2.384 57 A HA 0.351 4.671 4.320 -0.001 0.000 0.312 57 A C 0.308 177.904 177.584 0.021 0.000 1.113 57 A CA -0.697 51.343 52.037 0.004 0.000 0.779 57 A CB 1.450 20.438 19.000 -0.020 0.000 1.307 57 A HN 0.914 nan 8.150 nan 0.000 0.436 58 E N 0.184 120.399 120.200 0.026 0.000 2.431 58 E HA 0.174 4.524 4.350 -0.001 0.000 0.200 58 E C 0.170 176.752 176.600 -0.031 0.000 0.995 58 E CA 0.023 56.426 56.400 0.005 0.000 0.915 58 E CB 0.314 30.001 29.700 -0.022 0.000 0.930 58 E HN 0.538 nan 8.360 nan 0.000 0.496 59 R N 0.157 120.628 120.500 -0.047 0.000 2.621 59 R HA 0.665 5.005 4.340 -0.001 0.000 0.292 59 R C -0.437 175.968 176.300 0.175 0.000 0.969 59 R CA -0.365 55.640 56.100 -0.158 0.000 0.887 59 R CB 2.261 32.390 30.300 -0.286 0.000 1.180 59 R HN 0.155 nan 8.270 nan 0.000 0.450 60 G N -0.104 108.966 108.800 0.451 0.000 2.694 60 G HA2 0.110 4.070 3.960 -0.001 0.000 0.246 60 G HA3 0.110 4.070 3.960 -0.001 0.000 0.246 60 G C -0.007 175.037 174.900 0.241 0.000 1.205 60 G CA -0.200 45.061 45.100 0.267 0.000 0.891 60 G HN 0.350 nan 8.290 nan 0.000 0.515 61 V N 0.022 120.023 119.914 0.145 0.000 2.469 61 V HA -0.153 3.967 4.120 -0.001 0.000 0.251 61 V C 2.087 178.218 176.094 0.061 0.000 1.064 61 V CA 2.866 65.219 62.300 0.088 0.000 1.066 61 V CB -0.813 31.044 31.823 0.056 0.000 0.667 61 V HN 0.601 nan 8.190 nan 0.000 0.461 62 Y N 0.605 120.862 120.300 -0.070 0.000 2.165 62 Y HA -0.270 4.279 4.550 -0.001 0.000 0.286 62 Y C 2.568 178.293 175.900 -0.292 0.000 1.155 62 Y CA 2.447 60.417 58.100 -0.217 0.000 1.164 62 Y CB -0.281 37.969 38.460 -0.349 0.000 0.978 62 Y HN 0.513 nan 8.280 nan 0.000 0.513 63 H N -0.837 118.277 119.070 0.074 0.000 2.462 63 H HA -0.108 4.448 4.556 -0.000 0.000 0.292 63 H C 2.189 177.486 175.328 -0.052 0.000 1.049 63 H CA 1.314 57.361 56.048 -0.002 0.000 1.334 63 H CB -0.265 29.547 29.762 0.083 0.000 1.404 63 H HN 0.413 nan 8.280 nan 0.000 0.544 64 L N 1.103 122.354 121.223 0.046 0.000 2.083 64 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 64 L C 2.123 178.961 176.870 -0.053 0.000 1.083 64 L CA 1.161 56.011 54.840 0.016 0.000 0.752 64 L CB -0.493 41.583 42.059 0.027 0.000 0.899 64 L HN 0.101 nan 8.230 nan 0.000 0.433 65 L N -0.809 120.334 121.223 -0.134 0.000 2.275 65 L HA -0.111 4.228 4.340 -0.001 0.000 0.215 65 L C 1.775 178.524 176.870 -0.201 0.000 1.119 65 L CA 0.453 55.187 54.840 -0.176 0.000 0.790 65 L CB -0.525 41.385 42.059 -0.248 0.000 0.919 65 L HN 0.367 nan 8.230 nan 0.000 0.443 66 Q N 0.053 119.718 119.800 -0.225 0.000 2.280 66 Q HA 0.163 4.502 4.340 -0.001 0.000 0.202 66 Q C 1.354 177.318 176.000 -0.061 0.000 0.903 66 Q CA 0.716 56.419 55.803 -0.167 0.000 0.948 66 Q CB 0.921 29.547 28.738 -0.187 0.000 1.058 66 Q HN 0.545 nan 8.270 nan 0.000 0.493 67 G N 0.804 109.579 108.800 -0.043 0.000 2.176 67 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.232 67 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.232 67 G C -0.021 174.886 174.900 0.011 0.000 0.986 67 G CA -0.328 44.765 45.100 -0.012 0.000 0.643 67 G HN 0.232 nan 8.290 nan 0.000 0.522 68 E N 1.345 121.562 120.200 0.029 0.000 2.338 68 E HA 0.364 4.713 4.350 -0.001 0.000 0.272 68 E C -2.292 174.332 176.600 0.040 0.000 1.029 68 E CA -1.722 54.704 56.400 0.044 0.000 0.872 68 E CB 0.745 30.492 29.700 0.079 0.000 1.015 68 E HN 0.181 nan 8.360 nan 0.000 0.417 69 P HA -0.039 nan 4.420 nan 0.000 0.268 69 P C 0.869 178.199 177.300 0.048 0.000 1.204 69 P CA -0.198 62.924 63.100 0.036 0.000 0.768 69 P CB 0.510 32.226 31.700 0.026 0.000 0.842 70 L N 4.404 125.666 121.223 0.064 0.000 2.012 70 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 70 L C 1.748 178.671 176.870 0.089 0.000 1.073 70 L CA 2.126 57.019 54.840 0.088 0.000 0.748 70 L CB -1.121 41.013 42.059 0.124 0.000 0.891 70 L HN 0.270 nan 8.230 nan 0.000 0.431 71 E N 0.001 120.249 120.200 0.081 0.000 2.147 71 E HA -0.175 4.174 4.350 -0.001 0.000 0.199 71 E C 1.975 178.581 176.600 0.009 0.000 1.005 71 E CA 1.402 57.837 56.400 0.057 0.000 0.810 71 E CB -0.817 28.907 29.700 0.040 0.000 0.736 71 E HN 0.625 nan 8.360 nan 0.000 0.460 72 G N -0.954 107.849 108.800 0.004 0.000 2.985 72 G HA2 0.078 4.038 3.960 -0.001 0.000 0.209 72 G HA3 0.078 4.038 3.960 -0.001 0.000 0.209 72 G C 1.023 175.905 174.900 -0.030 0.000 1.165 72 G CA -0.060 45.025 45.100 -0.026 0.000 0.776 72 G HN 0.152 nan 8.290 nan 0.000 0.541 73 L N 0.448 121.676 121.223 0.007 0.000 2.575 73 L HA 0.215 4.554 4.340 -0.001 0.000 0.228 73 L C 1.070 177.993 176.870 0.089 0.000 1.075 73 L CA -0.107 54.762 54.840 0.048 0.000 0.867 73 L CB 0.383 42.495 42.059 0.088 0.000 1.097 73 L HN 0.098 nan 8.230 nan 0.000 0.485 74 V N -2.738 117.194 119.914 0.030 0.000 2.881 74 V HA 0.234 4.354 4.120 -0.001 0.000 0.303 74 V C -0.306 175.748 176.094 -0.067 0.000 1.070 74 V CA -0.345 61.972 62.300 0.029 0.000 1.074 74 V CB 0.583 32.379 31.823 -0.045 0.000 1.012 74 V HN 0.104 nan 8.190 nan 0.000 0.482 75 H N 3.996 122.985 119.070 -0.136 0.000 2.489 75 H HA 0.475 5.030 4.556 -0.000 0.000 0.343 75 H C -2.586 172.652 175.328 -0.151 0.000 1.086 75 H CA -1.780 54.187 56.048 -0.135 0.000 1.198 75 H CB 2.563 32.277 29.762 -0.079 0.000 1.490 75 H HN 0.598 nan 8.280 nan 0.000 0.504 76 P HA 0.105 nan 4.420 nan 0.000 0.287 76 P C -0.690 176.565 177.300 -0.075 0.000 1.281 76 P CA -0.247 62.862 63.100 0.015 0.000 0.781 76 P CB 1.728 33.438 31.700 0.016 0.000 0.903 77 V N 3.373 123.141 119.914 -0.243 0.000 2.752 77 V HA 0.250 4.369 4.120 -0.001 0.000 0.302 77 V C -0.290 175.377 176.094 -0.712 0.000 1.133 77 V CA -0.375 61.674 62.300 -0.418 0.000 0.919 77 V CB 1.409 32.975 31.823 -0.428 0.000 1.026 77 V HN 0.662 nan 8.190 nan 0.000 0.429 78 D N 4.760 124.942 120.400 -0.363 0.000 2.702 78 D HA -0.128 4.512 4.640 -0.001 0.000 0.233 78 D C 1.184 177.412 176.300 -0.120 0.000 1.164 78 D CA 2.402 56.270 54.000 -0.219 0.000 0.638 78 D CB -1.077 39.648 40.800 -0.125 0.000 1.041 78 D HN 2.084 nan 8.370 nan 0.000 0.422 79 G N -1.627 107.111 108.800 -0.104 0.000 2.195 79 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.246 79 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.246 79 G C 0.305 175.274 174.900 0.114 0.000 0.984 79 G CA 0.586 45.701 45.100 0.026 0.000 0.633 79 G HN 0.951 nan 8.290 nan 0.000 0.525 80 F N -1.165 118.803 119.950 0.029 0.000 2.740 80 F HA 0.897 5.424 4.527 -0.000 0.000 0.357 80 F C 0.081 175.994 175.800 0.188 0.000 1.141 80 F CA -2.005 56.013 58.000 0.030 0.000 1.044 80 F CB 0.636 39.641 39.000 0.009 0.000 1.430 80 F HN 0.084 nan 8.300 nan 0.000 0.518 81 H N 0.068 119.329 119.070 0.317 0.000 2.569 81 H HA 0.669 5.225 4.556 -0.001 0.000 0.357 81 H C -1.584 173.861 175.328 0.195 0.000 1.153 81 H CA -1.111 55.042 56.048 0.176 0.000 1.193 81 H CB 2.613 32.519 29.762 0.239 0.000 1.602 81 H HN 0.622 nan 8.280 nan 0.000 0.523 82 L N 3.364 124.720 121.223 0.222 0.000 2.362 82 L HA 0.345 4.685 4.340 -0.001 0.000 0.275 82 L C -1.623 175.307 176.870 0.099 0.000 0.998 82 L CA -0.527 54.403 54.840 0.150 0.000 0.820 82 L CB 1.451 43.559 42.059 0.083 0.000 1.270 82 L HN 0.565 nan 8.230 nan 0.000 0.415 83 L N 8.207 129.469 121.223 0.064 0.000 2.272 83 L HA 0.549 4.888 4.340 -0.001 0.000 0.284 83 L C -2.198 174.694 176.870 0.036 0.000 1.045 83 L CA -1.718 53.158 54.840 0.061 0.000 0.842 83 L CB 1.408 43.489 42.059 0.036 0.000 1.224 83 L HN 0.555 nan 8.230 nan 0.000 0.430 84 P HA 0.125 nan 4.420 nan 0.000 0.272 84 P C -0.819 176.491 177.300 0.017 0.000 1.230 84 P CA -0.370 62.712 63.100 -0.031 0.000 0.788 84 P CB 1.313 32.924 31.700 -0.148 0.000 0.949 85 A N 1.780 124.599 122.820 -0.002 0.000 2.293 85 A HA 0.678 4.997 4.320 -0.001 0.000 0.302 85 A C 0.445 178.035 177.584 0.011 0.000 1.119 85 A CA -0.066 51.978 52.037 0.012 0.000 0.823 85 A CB 0.038 19.035 19.000 -0.005 0.000 1.097 85 A HN 0.689 nan 8.150 nan 0.000 0.491 86 T N -1.654 112.911 114.554 0.018 0.000 2.865 86 T HA 0.657 5.007 4.350 -0.001 0.000 0.294 86 T C -2.397 172.276 174.700 -0.045 0.000 1.119 86 T CA -1.291 60.816 62.100 0.012 0.000 1.007 86 T CB 1.608 70.531 68.868 0.093 0.000 1.225 86 T HN 0.320 nan 8.240 nan 0.000 0.515 87 P HA -0.019 nan 4.420 nan 0.000 0.226 87 P C 0.267 177.467 177.300 -0.166 0.000 1.146 87 P CA 0.967 64.015 63.100 -0.087 0.000 0.773 87 P CB -0.218 31.443 31.700 -0.064 0.000 0.772 88 D N -0.031 120.203 120.400 -0.276 0.000 2.264 88 D HA -0.072 4.567 4.640 -0.001 0.000 0.208 88 D C 1.947 177.934 176.300 -0.522 0.000 0.966 88 D CA 0.570 54.202 54.000 -0.615 0.000 0.864 88 D CB -0.574 39.439 40.800 -1.312 0.000 0.933 88 D HN 0.191 nan 8.370 nan 0.000 0.499 89 L N 0.363 121.441 121.223 -0.243 0.000 2.353 89 L HA -0.119 4.221 4.340 -0.001 0.000 0.220 89 L C 2.037 178.866 176.870 -0.067 0.000 1.133 89 L CA 0.297 55.087 54.840 -0.082 0.000 0.798 89 L CB -0.278 41.767 42.059 -0.022 0.000 0.922 89 L HN 0.073 nan 8.230 nan 0.000 0.445 90 V N 0.331 120.186 119.914 -0.097 0.000 2.261 90 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 90 V C 2.589 178.650 176.094 -0.055 0.000 1.047 90 V CA 2.176 64.437 62.300 -0.066 0.000 1.015 90 V CB -1.092 30.689 31.823 -0.069 0.000 0.642 90 V HN 0.563 nan 8.190 nan 0.000 0.446 91 G N -0.844 107.905 108.800 -0.086 0.000 2.448 91 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.218 91 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.218 91 G C 1.701 176.610 174.900 0.016 0.000 1.135 91 G CA 0.819 45.892 45.100 -0.045 0.000 0.784 91 G HN 0.601 nan 8.290 nan 0.000 0.543 92 A N 0.528 123.373 122.820 0.041 0.000 2.019 92 A HA -0.008 4.312 4.320 -0.001 0.000 0.219 92 A C 2.462 180.086 177.584 0.068 0.000 1.164 92 A CA 2.242 54.366 52.037 0.146 0.000 0.644 92 A CB -0.774 18.368 19.000 0.237 0.000 0.805 92 A HN 0.266 nan 8.150 nan 0.000 0.449 93 T N -0.646 113.927 114.554 0.030 0.000 2.833 93 T HA -0.093 4.257 4.350 -0.001 0.000 0.269 93 T C 1.759 176.467 174.700 0.014 0.000 1.054 93 T CA 1.649 63.758 62.100 0.015 0.000 1.135 93 T CB -0.196 68.673 68.868 0.001 0.000 0.869 93 T HN 0.213 nan 8.240 nan 0.000 0.466 94 V N 1.021 120.945 119.914 0.016 0.000 2.492 94 V HA -0.009 4.111 4.120 -0.001 0.000 0.241 94 V C 2.318 178.423 176.094 0.019 0.000 1.041 94 V CA 1.076 63.384 62.300 0.013 0.000 1.057 94 V CB -0.407 31.421 31.823 0.008 0.000 0.711 94 V HN 0.462 nan 8.190 nan 0.000 0.468 95 E N 0.590 120.811 120.200 0.034 0.000 2.160 95 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 95 E C 1.930 178.542 176.600 0.020 0.000 0.991 95 E CA 1.110 57.532 56.400 0.036 0.000 0.810 95 E CB -0.153 29.590 29.700 0.071 0.000 0.742 95 E HN 0.488 nan 8.360 nan 0.000 0.466 96 L N 0.694 121.929 121.223 0.020 0.000 2.591 96 L HA 0.134 4.473 4.340 -0.001 0.000 0.228 96 L C 0.873 177.744 176.870 0.002 0.000 1.133 96 L CA -0.629 54.215 54.840 0.006 0.000 0.880 96 L CB -0.092 41.972 42.059 0.008 0.000 1.033 96 L HN -0.020 nan 8.230 nan 0.000 0.450 97 A N 0.382 123.205 122.820 0.004 0.000 2.548 97 A HA 0.368 4.688 4.320 -0.001 0.000 0.247 97 A C 1.441 179.024 177.584 -0.001 0.000 1.067 97 A CA 0.768 52.806 52.037 0.001 0.000 0.757 97 A CB -0.313 18.688 19.000 0.002 0.000 0.996 97 A HN 0.577 nan 8.150 nan 0.000 0.504 98 G N 0.994 109.793 108.800 -0.003 0.000 2.176 98 G HA2 0.140 4.100 3.960 -0.001 0.000 0.253 98 G HA3 0.140 4.100 3.960 -0.001 0.000 0.253 98 G C 0.463 175.360 174.900 -0.006 0.000 0.979 98 G CA 0.453 45.551 45.100 -0.004 0.000 0.641 98 G HN 2.313 nan 8.290 nan 0.000 0.530 99 A N 0.474 123.290 122.820 -0.007 0.000 3.204 99 A HA 0.789 5.109 4.320 -0.001 0.000 0.327 99 A C -0.616 176.962 177.584 -0.010 0.000 0.998 99 A CA -0.122 51.909 52.037 -0.010 0.000 0.891 99 A CB 0.854 19.845 19.000 -0.014 0.000 1.061 99 A HN 0.160 nan 8.150 nan 0.000 0.478 100 P HA -0.098 nan 4.420 nan 0.000 0.229 100 P C 1.079 178.374 177.300 -0.009 0.000 1.160 100 P CA 1.594 64.690 63.100 -0.008 0.000 0.777 100 P CB -0.018 31.678 31.700 -0.006 0.000 0.814 101 T N -4.604 109.945 114.554 -0.010 0.000 3.122 101 T HA 0.447 4.796 4.350 -0.001 0.000 0.250 101 T C 1.794 176.486 174.700 -0.013 0.000 1.067 101 T CA 0.363 62.457 62.100 -0.009 0.000 0.966 101 T CB -0.420 68.443 68.868 -0.007 0.000 1.002 101 T HN -0.054 nan 8.240 nan 0.000 0.542 102 A N 1.990 124.799 122.820 -0.018 0.000 1.892 102 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 102 A C 2.166 179.734 177.584 -0.026 0.000 1.188 102 A CA 1.721 53.742 52.037 -0.027 0.000 0.631 102 A CB -0.954 18.024 19.000 -0.037 0.000 0.822 102 A HN 0.503 nan 8.150 nan 0.000 0.447 103 L N -0.205 121.006 121.223 -0.021 0.000 2.017 103 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 103 L C 2.499 179.364 176.870 -0.009 0.000 1.073 103 L CA 2.368 57.198 54.840 -0.017 0.000 0.745 103 L CB -0.648 41.404 42.059 -0.012 0.000 0.894 103 L HN 0.473 nan 8.230 nan 0.000 0.432 104 R N -0.391 120.105 120.500 -0.006 0.000 2.103 104 R HA -0.186 4.154 4.340 -0.001 0.000 0.242 104 R C 1.841 178.142 176.300 0.001 0.000 1.142 104 R CA 1.814 57.914 56.100 -0.001 0.000 0.960 104 R CB -0.238 30.061 30.300 -0.001 0.000 0.858 104 R HN 0.454 nan 8.270 nan 0.000 0.439 105 E N -0.462 119.736 120.200 -0.004 0.000 2.358 105 E HA -0.054 4.296 4.350 -0.001 0.000 0.195 105 E C 1.377 177.976 176.600 -0.002 0.000 1.010 105 E CA 0.907 57.306 56.400 -0.003 0.000 0.856 105 E CB 0.233 29.929 29.700 -0.007 0.000 0.795 105 E HN 0.455 nan 8.360 nan 0.000 0.504 106 A N 0.340 123.157 122.820 -0.005 0.000 2.169 106 A HA 0.162 4.481 4.320 -0.001 0.000 0.210 106 A C 1.317 178.908 177.584 0.012 0.000 1.168 106 A CA -0.233 51.802 52.037 -0.003 0.000 0.813 106 A CB 0.076 19.064 19.000 -0.019 0.000 0.861 106 A HN 0.104 nan 8.150 nan 0.000 0.481 107 L N 1.980 123.211 121.223 0.015 0.000 2.382 107 L HA 0.125 4.465 4.340 -0.001 0.000 0.259 107 L C 0.157 177.055 176.870 0.046 0.000 1.291 107 L CA -0.150 54.707 54.840 0.028 0.000 1.176 107 L CB -0.190 41.881 42.059 0.019 0.000 1.373 107 L HN 0.270 nan 8.230 nan 0.000 0.426 108 R N 1.722 122.256 120.500 0.058 0.000 3.701 108 R HA 0.034 4.373 4.340 -0.001 0.000 0.210 108 R C 0.040 176.409 176.300 0.116 0.000 1.598 108 R CA -0.220 55.921 56.100 0.069 0.000 1.427 108 R CB -0.172 30.161 30.300 0.055 0.000 1.339 108 R HN 0.497 nan 8.270 nan 0.000 0.720 109 D N -0.022 120.461 120.400 0.139 0.000 2.427 109 D HA -0.079 4.561 4.640 -0.001 0.000 0.224 109 D C 1.042 177.489 176.300 0.246 0.000 1.157 109 D CA -0.190 53.968 54.000 0.263 0.000 0.828 109 D CB 0.383 41.303 40.800 0.201 0.000 0.974 109 D HN 0.278 nan 8.370 nan 0.000 0.498 110 E N 0.763 121.039 120.200 0.127 0.000 2.331 110 E HA -0.160 4.189 4.350 -0.001 0.000 0.199 110 E C 1.704 178.326 176.600 0.037 0.000 1.008 110 E CA 1.150 57.596 56.400 0.076 0.000 0.843 110 E CB -0.984 28.742 29.700 0.042 0.000 0.761 110 E HN 0.416 nan 8.360 nan 0.000 0.507 111 G N -0.444 108.349 108.800 -0.011 0.000 2.744 111 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.211 111 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.211 111 G C -0.026 174.672 174.900 -0.337 0.000 1.143 111 G CA -0.052 44.930 45.100 -0.197 0.000 0.788 111 G HN 0.160 nan 8.290 nan 0.000 0.534 112 Y N -0.183 120.129 120.300 0.019 0.000 2.457 112 Y HA 0.343 4.893 4.550 -0.000 0.000 0.333 112 Y C 0.919 176.823 175.900 0.007 0.000 1.119 112 Y CA -1.140 56.965 58.100 0.009 0.000 1.143 112 Y CB 1.639 40.111 38.460 0.021 0.000 1.230 112 Y HN -0.087 nan 8.280 nan 0.000 0.469 113 D N 1.023 121.518 120.400 0.158 0.000 2.162 113 D HA 0.087 4.726 4.640 -0.001 0.000 0.205 113 D C -0.170 176.183 176.300 0.088 0.000 0.964 113 D CA 1.307 55.362 54.000 0.091 0.000 0.847 113 D CB 0.510 41.346 40.800 0.061 0.000 0.988 113 D HN 0.304 nan 8.370 nan 0.000 0.480 114 L N 0.335 121.617 121.223 0.097 0.000 2.409 114 L HA 0.441 4.781 4.340 -0.001 0.000 0.262 114 L C -1.055 175.825 176.870 0.016 0.000 0.992 114 L CA -0.811 54.058 54.840 0.048 0.000 0.817 114 L CB 3.365 45.437 42.059 0.021 0.000 1.350 114 L HN -0.362 nan 8.230 nan 0.000 0.411 115 V N 3.533 123.438 119.914 -0.015 0.000 2.531 115 V HA 0.480 4.599 4.120 -0.001 0.000 0.301 115 V C -0.384 175.674 176.094 -0.059 0.000 1.034 115 V CA -0.427 61.833 62.300 -0.067 0.000 0.865 115 V CB 2.109 33.897 31.823 -0.058 0.000 0.995 115 V HN 0.482 nan 8.190 nan 0.000 0.424 116 L N 5.787 126.959 121.223 -0.084 0.000 2.307 116 L HA 0.626 4.965 4.340 -0.001 0.000 0.284 116 L C -0.808 176.028 176.870 -0.058 0.000 1.023 116 L CA -0.529 54.268 54.840 -0.072 0.000 0.810 116 L CB 1.649 43.643 42.059 -0.109 0.000 1.231 116 L HN 0.423 nan 8.230 nan 0.000 0.423 117 L N 2.698 123.898 121.223 -0.038 0.000 2.294 117 L HA 0.382 4.722 4.340 -0.001 0.000 0.283 117 L C -0.659 176.197 176.870 -0.022 0.000 1.015 117 L CA -0.534 54.290 54.840 -0.027 0.000 0.831 117 L CB 1.676 43.724 42.059 -0.019 0.000 1.217 117 L HN 0.480 nan 8.230 nan 0.000 0.420 118 D N 3.138 123.526 120.400 -0.021 0.000 2.347 118 D HA 0.506 5.146 4.640 -0.001 0.000 0.235 118 D C -0.307 175.987 176.300 -0.011 0.000 1.149 118 D CA 0.029 54.018 54.000 -0.017 0.000 0.850 118 D CB 1.547 42.335 40.800 -0.019 0.000 1.061 118 D HN 0.574 nan 8.370 nan 0.000 0.487 119 A N 4.865 127.679 122.820 -0.009 0.000 2.306 119 A HA 0.725 5.044 4.320 -0.001 0.000 0.330 119 A C -2.395 175.184 177.584 -0.007 0.000 1.146 119 A CA -1.301 50.732 52.037 -0.007 0.000 0.827 119 A CB 0.900 19.895 19.000 -0.007 0.000 1.178 119 A HN 0.526 nan 8.150 nan 0.000 0.490 120 P HA 0.240 nan 4.420 nan 0.000 0.276 120 P C -2.719 174.575 177.300 -0.010 0.000 1.252 120 P CA -1.589 61.506 63.100 -0.009 0.000 0.802 120 P CB 0.183 31.878 31.700 -0.009 0.000 1.035 121 P HA 0.051 nan 4.420 nan 0.000 0.237 121 P C -0.357 176.932 177.300 -0.018 0.000 1.788 121 P CA 0.461 63.552 63.100 -0.014 0.000 1.061 121 P CB -0.553 31.138 31.700 -0.015 0.000 1.967 122 S N 1.683 117.373 115.700 -0.017 0.000 2.656 122 S HA 0.281 4.751 4.470 -0.001 0.000 0.265 122 S C -0.756 173.834 174.600 -0.015 0.000 1.132 122 S CA -0.849 57.341 58.200 -0.017 0.000 0.819 122 S CB 0.974 64.165 63.200 -0.016 0.000 1.119 122 S HN 0.104 nan 8.310 nan 0.000 0.476 123 L N 2.836 124.050 121.223 -0.015 0.000 3.154 123 L HA 0.435 4.775 4.340 -0.001 0.000 0.266 123 L C 0.769 177.633 176.870 -0.010 0.000 1.300 123 L CA 0.104 54.936 54.840 -0.013 0.000 1.028 123 L CB -0.473 41.578 42.059 -0.014 0.000 1.412 123 L HN 1.030 nan 8.230 nan 0.000 0.564 124 S N -0.636 115.059 115.700 -0.009 0.000 2.617 124 S HA 0.330 4.800 4.470 -0.001 0.000 0.259 124 S C -1.570 173.028 174.600 -0.004 0.000 1.301 124 S CA -0.712 57.484 58.200 -0.007 0.000 0.984 124 S CB 0.750 63.947 63.200 -0.006 0.000 0.954 124 S HN 0.126 nan 8.310 nan 0.000 0.572 125 P HA -0.023 nan 4.420 nan 0.000 0.219 125 P C 1.398 178.699 177.300 0.001 0.000 1.146 125 P CA 0.948 64.048 63.100 -0.000 0.000 0.808 125 P CB -0.060 31.642 31.700 0.003 0.000 0.779 126 L N -1.575 119.650 121.223 0.003 0.000 2.056 126 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 126 L C 2.260 179.129 176.870 -0.001 0.000 1.078 126 L CA 1.703 56.545 54.840 0.005 0.000 0.749 126 L CB -1.344 40.720 42.059 0.008 0.000 0.901 126 L HN 0.015 nan 8.230 nan 0.000 0.433 127 T N 0.076 114.628 114.554 -0.004 0.000 2.777 127 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 127 T C 1.964 176.660 174.700 -0.007 0.000 1.040 127 T CA 1.028 63.124 62.100 -0.006 0.000 1.141 127 T CB -0.168 68.695 68.868 -0.009 0.000 0.868 127 T HN 0.170 nan 8.240 nan 0.000 0.444 128 L N 1.156 122.375 121.223 -0.006 0.000 2.083 128 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 128 L C 2.665 179.531 176.870 -0.006 0.000 1.083 128 L CA 1.067 55.903 54.840 -0.007 0.000 0.752 128 L CB -0.549 41.507 42.059 -0.006 0.000 0.899 128 L HN 0.311 nan 8.230 nan 0.000 0.433 129 N N -0.061 118.635 118.700 -0.006 0.000 2.166 129 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 129 N C 1.860 177.367 175.510 -0.006 0.000 1.019 129 N CA 1.384 54.431 53.050 -0.006 0.000 0.856 129 N CB 0.051 38.534 38.487 -0.006 0.000 0.993 129 N HN 0.319 nan 8.380 nan 0.000 0.426 130 A N 1.540 124.357 122.820 -0.006 0.000 1.877 130 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 130 A C 2.310 179.890 177.584 -0.006 0.000 1.186 130 A CA 0.896 52.929 52.037 -0.006 0.000 0.620 130 A CB -0.686 18.310 19.000 -0.007 0.000 0.822 130 A HN 0.186 nan 8.150 nan 0.000 0.443 131 L N -0.929 120.290 121.223 -0.007 0.000 2.141 131 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 131 L C 2.926 179.792 176.870 -0.006 0.000 1.094 131 L CA 0.905 55.740 54.840 -0.007 0.000 0.763 131 L CB -0.465 41.588 42.059 -0.010 0.000 0.908 131 L HN 0.436 nan 8.230 nan 0.000 0.437 132 A N -0.256 122.561 122.820 -0.006 0.000 2.067 132 A HA 0.096 4.416 4.320 -0.001 0.000 0.217 132 A C 2.356 179.938 177.584 -0.003 0.000 1.156 132 A CA 1.315 53.349 52.037 -0.005 0.000 0.683 132 A CB -0.301 18.696 19.000 -0.005 0.000 0.808 132 A HN 0.367 nan 8.150 nan 0.000 0.455 133 A N -0.767 122.052 122.820 -0.003 0.000 2.115 133 A HA 0.653 4.972 4.320 -0.001 0.000 0.211 133 A C 1.400 178.985 177.584 0.001 0.000 1.169 133 A CA 0.759 52.796 52.037 -0.001 0.000 0.787 133 A CB -0.492 18.507 19.000 -0.002 0.000 0.858 133 A HN 0.798 nan 8.150 nan 0.000 0.474 134 A N -0.237 122.583 122.820 -0.001 0.000 2.287 134 A HA 0.559 4.878 4.320 -0.001 0.000 0.273 134 A C 0.543 178.129 177.584 0.003 0.000 1.091 134 A CA 0.113 52.151 52.037 0.001 0.000 0.817 134 A CB 0.383 19.383 19.000 -0.000 0.000 1.069 134 A HN 0.290 nan 8.150 nan 0.000 0.492 135 E N -0.487 119.717 120.200 0.007 0.000 2.364 135 E HA 0.275 4.625 4.350 -0.001 0.000 0.203 135 E C 0.732 177.336 176.600 0.007 0.000 0.888 135 E CA 0.773 57.177 56.400 0.008 0.000 0.989 135 E CB 0.768 30.475 29.700 0.012 0.000 0.985 135 E HN 0.782 nan 8.360 nan 0.000 0.499 136 G N -0.050 108.757 108.800 0.011 0.000 2.563 136 G HA2 0.570 4.530 3.960 -0.001 0.000 0.302 136 G HA3 0.570 4.530 3.960 -0.001 0.000 0.302 136 G C -1.289 173.621 174.900 0.017 0.000 1.301 136 G CA -0.541 44.568 45.100 0.015 0.000 0.965 136 G HN -0.040 nan 8.290 nan 0.000 0.480 137 V N 0.730 120.653 119.914 0.015 0.000 2.588 137 V HA 0.495 4.615 4.120 -0.001 0.000 0.304 137 V C -0.406 175.715 176.094 0.045 0.000 1.042 137 V CA -0.752 61.559 62.300 0.017 0.000 0.877 137 V CB 1.757 33.577 31.823 -0.006 0.000 0.996 137 V HN 0.563 nan 8.190 nan 0.000 0.425 138 V N 5.341 125.298 119.914 0.072 0.000 2.370 138 V HA 0.409 4.528 4.120 -0.001 0.000 0.283 138 V C -0.173 175.971 176.094 0.083 0.000 1.023 138 V CA -0.498 61.886 62.300 0.140 0.000 0.857 138 V CB 1.935 33.850 31.823 0.153 0.000 0.985 138 V HN 0.631 nan 8.190 nan 0.000 0.443 139 V N 8.337 128.295 119.914 0.074 0.000 2.294 139 V HA 0.322 4.442 4.120 -0.001 0.000 0.272 139 V C -2.378 173.743 176.094 0.045 0.000 1.027 139 V CA -1.930 60.384 62.300 0.024 0.000 0.823 139 V CB 1.403 33.200 31.823 -0.043 0.000 1.030 139 V HN 0.738 nan 8.190 nan 0.000 0.457 140 P HA 0.259 nan 4.420 nan 0.000 0.276 140 P C -0.725 176.599 177.300 0.040 0.000 1.243 140 P CA -0.054 63.081 63.100 0.058 0.000 0.768 140 P CB 1.022 32.759 31.700 0.062 0.000 0.856 141 V N 4.338 124.280 119.914 0.047 0.000 2.409 141 V HA 0.239 4.359 4.120 -0.001 0.000 0.290 141 V C 0.315 176.447 176.094 0.062 0.000 1.017 141 V CA -0.687 61.637 62.300 0.039 0.000 0.841 141 V CB 1.202 33.041 31.823 0.026 0.000 1.003 141 V HN 0.512 nan 8.190 nan 0.000 0.426 142 Q N 3.337 123.174 119.800 0.063 0.000 2.330 142 Q HA 0.288 4.628 4.340 -0.001 0.000 0.279 142 Q C 0.808 176.860 176.000 0.088 0.000 1.024 142 Q CA 0.096 55.946 55.803 0.079 0.000 0.900 142 Q CB 1.100 29.882 28.738 0.073 0.000 1.221 142 Q HN 0.939 nan 8.270 nan 0.000 0.396 143 A N 5.259 128.149 122.820 0.116 0.000 2.900 143 A HA 0.084 4.404 4.320 -0.001 0.000 0.246 143 A C -0.500 177.137 177.584 0.087 0.000 1.725 143 A CA 0.318 52.437 52.037 0.137 0.000 1.400 143 A CB -0.278 18.863 19.000 0.235 0.000 0.973 143 A HN 0.797 nan 8.150 nan 0.000 0.635 144 E N -1.853 118.391 120.200 0.073 0.000 2.456 144 E HA 0.279 4.629 4.350 -0.001 0.000 0.276 144 E C -0.082 176.555 176.600 0.062 0.000 0.981 144 E CA -0.822 55.616 56.400 0.063 0.000 0.814 144 E CB 0.615 30.351 29.700 0.059 0.000 1.382 144 E HN 0.267 nan 8.360 nan 0.000 0.459 145 Y N 0.961 121.215 120.300 -0.078 0.000 2.089 145 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 145 Y C 1.761 177.634 175.900 -0.045 0.000 1.139 145 Y CA 1.942 59.973 58.100 -0.115 0.000 1.123 145 Y CB -0.271 38.040 38.460 -0.248 0.000 0.980 145 Y HN 0.647 nan 8.280 nan 0.000 0.493 146 Y N 0.188 120.337 120.300 -0.251 0.000 2.151 146 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 146 Y C 2.775 178.517 175.900 -0.264 0.000 1.166 146 Y CA 1.257 59.155 58.100 -0.338 0.000 1.163 146 Y CB -1.497 36.916 38.460 -0.077 0.000 0.974 146 Y HN 0.288 nan 8.280 nan 0.000 0.511 147 A N -0.348 122.483 122.820 0.019 0.000 1.902 147 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 147 A C 2.269 179.823 177.584 -0.050 0.000 1.181 147 A CA 1.646 53.681 52.037 -0.003 0.000 0.623 147 A CB -1.110 17.908 19.000 0.030 0.000 0.818 147 A HN 0.413 nan 8.150 nan 0.000 0.443 148 L N 0.003 121.178 121.223 -0.080 0.000 2.046 148 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 148 L C 2.245 179.044 176.870 -0.118 0.000 1.077 148 L CA 2.589 57.389 54.840 -0.067 0.000 0.747 148 L CB -0.600 41.434 42.059 -0.042 0.000 0.896 148 L HN 0.500 nan 8.230 nan 0.000 0.432 149 E N -0.226 119.808 120.200 -0.276 0.000 2.204 149 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 149 E C 1.868 178.404 176.600 -0.107 0.000 0.990 149 E CA 1.182 57.433 56.400 -0.247 0.000 0.821 149 E CB -0.233 29.181 29.700 -0.478 0.000 0.750 149 E HN 0.626 nan 8.360 nan 0.000 0.477 150 G N 0.032 108.780 108.800 -0.088 0.000 2.777 150 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.211 150 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.211 150 G C 1.657 176.532 174.900 -0.042 0.000 1.149 150 G CA 0.345 45.414 45.100 -0.052 0.000 0.785 150 G HN 0.160 nan 8.290 nan 0.000 0.536 151 V N 1.837 121.727 119.914 -0.039 0.000 2.255 151 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 151 V C 3.312 179.378 176.094 -0.047 0.000 1.051 151 V CA 2.167 64.426 62.300 -0.069 0.000 1.018 151 V CB -0.995 30.789 31.823 -0.066 0.000 0.641 151 V HN 0.433 nan 8.190 nan 0.000 0.445 152 A N 0.663 123.515 122.820 0.055 0.000 1.873 152 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 152 A C 2.444 180.043 177.584 0.026 0.000 1.193 152 A CA 2.339 54.430 52.037 0.090 0.000 0.629 152 A CB -1.418 17.641 19.000 0.098 0.000 0.826 152 A HN 0.560 nan 8.150 nan 0.000 0.447 153 G N -0.607 108.197 108.800 0.007 0.000 2.422 153 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.218 153 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.218 153 G C 1.601 176.489 174.900 -0.020 0.000 1.146 153 G CA 0.979 46.076 45.100 -0.004 0.000 0.769 153 G HN 0.516 nan 8.290 nan 0.000 0.547 154 L N 0.019 121.220 121.223 -0.038 0.000 2.046 154 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 154 L C 2.760 179.593 176.870 -0.062 0.000 1.077 154 L CA 0.989 55.797 54.840 -0.052 0.000 0.747 154 L CB -0.145 41.873 42.059 -0.068 0.000 0.896 154 L HN 0.183 nan 8.230 nan 0.000 0.432 155 L N -0.389 120.783 121.223 -0.084 0.000 2.131 155 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 155 L C 2.802 179.647 176.870 -0.041 0.000 1.092 155 L CA 0.996 55.783 54.840 -0.089 0.000 0.759 155 L CB -0.824 41.157 42.059 -0.130 0.000 0.903 155 L HN 0.362 nan 8.230 nan 0.000 0.435 156 A N -0.449 122.359 122.820 -0.019 0.000 1.930 156 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 156 A C 2.356 179.933 177.584 -0.012 0.000 1.175 156 A CA 2.134 54.167 52.037 -0.006 0.000 0.627 156 A CB -0.770 18.233 19.000 0.005 0.000 0.815 156 A HN 0.339 nan 8.150 nan 0.000 0.443 157 T N 0.608 115.151 114.554 -0.018 0.000 2.746 157 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 157 T C 1.761 176.449 174.700 -0.020 0.000 1.039 157 T CA 1.397 63.487 62.100 -0.017 0.000 1.142 157 T CB -0.380 68.476 68.868 -0.020 0.000 0.866 157 T HN 0.378 nan 8.240 nan 0.000 0.444 158 L N 0.759 121.965 121.223 -0.028 0.000 2.131 158 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 158 L C 2.825 179.682 176.870 -0.021 0.000 1.092 158 L CA 1.066 55.890 54.840 -0.028 0.000 0.759 158 L CB -0.498 41.537 42.059 -0.041 0.000 0.903 158 L HN 0.193 nan 8.230 nan 0.000 0.435 159 E N 0.315 120.504 120.200 -0.019 0.000 2.106 159 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 159 E C 2.022 178.617 176.600 -0.009 0.000 0.984 159 E CA 0.927 57.319 56.400 -0.012 0.000 0.806 159 E CB -0.007 29.688 29.700 -0.007 0.000 0.750 159 E HN 0.564 nan 8.360 nan 0.000 0.458 160 E N 0.373 120.568 120.200 -0.009 0.000 2.110 160 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 160 E C 2.222 178.817 176.600 -0.007 0.000 0.988 160 E CA 0.999 57.395 56.400 -0.007 0.000 0.804 160 E CB 0.064 29.760 29.700 -0.006 0.000 0.745 160 E HN 0.029 nan 8.360 nan 0.000 0.458 161 V N 1.170 121.078 119.914 -0.009 0.000 2.307 161 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 161 V C 2.394 178.483 176.094 -0.008 0.000 1.045 161 V CA 1.839 64.133 62.300 -0.009 0.000 1.024 161 V CB -0.453 31.363 31.823 -0.011 0.000 0.651 161 V HN 0.185 nan 8.190 nan 0.000 0.449 162 R N 0.102 120.597 120.500 -0.009 0.000 2.285 162 R HA -0.072 4.267 4.340 -0.001 0.000 0.213 162 R C 2.100 178.396 176.300 -0.006 0.000 1.068 162 R CA 1.075 57.170 56.100 -0.008 0.000 1.004 162 R CB -0.262 30.032 30.300 -0.010 0.000 0.873 162 R HN 0.520 nan 8.270 nan 0.000 0.467 163 A N -0.693 122.124 122.820 -0.005 0.000 1.969 163 A HA 0.027 4.347 4.320 -0.001 0.000 0.218 163 A C 1.784 179.366 177.584 -0.003 0.000 1.169 163 A CA 1.631 53.666 52.037 -0.004 0.000 0.635 163 A CB -0.104 18.894 19.000 -0.003 0.000 0.810 163 A HN 0.540 nan 8.150 nan 0.000 0.445 164 G N -1.974 106.824 108.800 -0.003 0.000 2.445 164 G HA2 0.139 4.098 3.960 -0.001 0.000 0.204 164 G HA3 0.139 4.098 3.960 -0.001 0.000 0.204 164 G C 1.198 176.096 174.900 -0.003 0.000 1.542 164 G CA 0.489 45.587 45.100 -0.003 0.000 0.584 164 G HN 0.201 nan 8.290 nan 0.000 1.127 165 L N 0.145 121.366 121.223 -0.004 0.000 2.046 165 L HA 0.147 4.487 4.340 -0.001 0.000 0.208 165 L C 0.417 177.285 176.870 -0.004 0.000 1.077 165 L CA 1.304 56.141 54.840 -0.004 0.000 0.747 165 L CB 0.223 42.279 42.059 -0.005 0.000 0.896 165 L HN 0.286 nan 8.230 nan 0.000 0.432 166 N N -1.479 117.219 118.700 -0.004 0.000 2.751 166 N HA 0.180 4.919 4.740 -0.001 0.000 0.238 166 N C -2.205 173.303 175.510 -0.004 0.000 1.351 166 N CA -1.315 51.733 53.050 -0.003 0.000 0.751 166 N CB 1.118 39.603 38.487 -0.004 0.000 1.342 166 N HN -0.209 nan 8.380 nan 0.000 0.540 167 P HA -0.123 nan 4.420 nan 0.000 0.218 167 P C 0.711 178.010 177.300 -0.002 0.000 1.146 167 P CA 1.226 64.324 63.100 -0.003 0.000 0.813 167 P CB 0.202 31.901 31.700 -0.001 0.000 0.778 168 R N -1.477 119.022 120.500 -0.001 0.000 2.310 168 R HA 0.165 4.505 4.340 -0.001 0.000 0.202 168 R C 0.467 176.766 176.300 -0.002 0.000 0.933 168 R CA -0.232 55.867 56.100 -0.001 0.000 1.054 168 R CB -0.806 29.495 30.300 0.002 0.000 0.985 168 R HN 0.087 nan 8.270 nan 0.000 0.489 169 L N 3.243 124.464 121.223 -0.004 0.000 2.410 169 L HA 0.143 4.482 4.340 -0.001 0.000 0.273 169 L C -0.203 176.661 176.870 -0.011 0.000 1.152 169 L CA 0.123 54.959 54.840 -0.006 0.000 0.855 169 L CB 0.559 42.613 42.059 -0.008 0.000 1.129 169 L HN 0.286 nan 8.230 nan 0.000 0.463 170 R N 4.465 124.958 120.500 -0.012 0.000 2.808 170 R HA 0.463 4.802 4.340 -0.001 0.000 0.272 170 R C -1.537 174.746 176.300 -0.027 0.000 0.995 170 R CA -1.148 54.940 56.100 -0.020 0.000 0.917 170 R CB 1.044 31.333 30.300 -0.018 0.000 1.217 170 R HN 0.543 nan 8.270 nan 0.000 0.471 171 L N 2.745 123.941 121.223 -0.046 0.000 2.369 171 L HA 0.117 4.457 4.340 -0.001 0.000 0.279 171 L C 0.697 177.523 176.870 -0.074 0.000 1.108 171 L CA -0.247 54.555 54.840 -0.065 0.000 0.852 171 L CB 0.688 42.688 42.059 -0.098 0.000 1.169 171 L HN 0.817 nan 8.230 nan 0.000 0.452 172 L N 4.852 126.049 121.223 -0.043 0.000 2.131 172 L HA 0.466 4.806 4.340 -0.001 0.000 0.206 172 L C 0.880 177.629 176.870 -0.202 0.000 1.087 172 L CA 1.354 56.172 54.840 -0.037 0.000 0.767 172 L CB -0.518 41.591 42.059 0.084 0.000 0.917 172 L HN 0.817 nan 8.230 nan 0.000 0.441 173 G N -1.547 107.128 108.800 -0.208 0.000 2.377 173 G HA2 0.288 4.248 3.960 -0.001 0.000 0.297 173 G HA3 0.288 4.248 3.960 -0.001 0.000 0.297 173 G C -1.623 173.180 174.900 -0.161 0.000 1.547 173 G CA -0.739 44.036 45.100 -0.541 0.000 0.833 173 G HN -0.043 nan 8.290 nan 0.000 0.583 174 I N 0.843 121.295 120.570 -0.197 0.000 2.321 174 I HA 0.389 4.559 4.170 -0.001 0.000 0.291 174 I C -0.476 175.756 176.117 0.192 0.000 0.998 174 I CA -0.723 60.565 61.300 -0.021 0.000 1.227 174 I CB 1.620 39.543 38.000 -0.129 0.000 1.368 174 I HN 0.344 nan 8.210 nan 0.000 0.466 175 L N 8.674 130.046 121.223 0.249 0.000 2.280 175 L HA 0.429 4.769 4.340 -0.001 0.000 0.287 175 L C -0.402 176.528 176.870 0.100 0.000 1.023 175 L CA -0.363 54.614 54.840 0.230 0.000 0.819 175 L CB 1.447 43.586 42.059 0.133 0.000 1.212 175 L HN 0.262 nan 8.230 nan 0.000 0.420 176 V N 4.662 124.618 119.914 0.070 0.000 2.470 176 V HA 0.407 4.526 4.120 -0.001 0.000 0.276 176 V C 0.717 176.836 176.094 0.042 0.000 1.040 176 V CA 0.189 62.520 62.300 0.051 0.000 1.008 176 V CB 0.589 32.419 31.823 0.013 0.000 0.990 176 V HN 0.952 nan 8.190 nan 0.000 0.477 177 T N 1.704 116.304 114.554 0.077 0.000 2.926 177 T HA 0.648 4.997 4.350 -0.001 0.000 0.289 177 T C 0.112 174.886 174.700 0.123 0.000 1.054 177 T CA -0.916 61.233 62.100 0.081 0.000 1.015 177 T CB 1.267 70.187 68.868 0.087 0.000 1.167 177 T HN 0.502 nan 8.240 nan 0.000 0.526 178 M N 0.370 120.040 119.600 0.117 0.000 2.175 178 M HA -0.195 4.285 4.480 -0.001 0.000 0.192 178 M C -1.037 175.344 176.300 0.134 0.000 0.473 178 M CA 0.230 55.598 55.300 0.114 0.000 0.414 178 M CB -1.530 31.124 32.600 0.090 0.000 1.069 178 M HN 0.728 nan 8.290 nan 0.000 0.933 179 Y N 0.681 120.996 120.300 0.024 0.000 2.350 179 Y HA 0.389 4.939 4.550 -0.001 0.000 0.340 179 Y C -0.047 175.867 175.900 0.024 0.000 1.006 179 Y CA -0.660 57.454 58.100 0.024 0.000 1.166 179 Y CB 0.734 39.205 38.460 0.019 0.000 1.168 179 Y HN 0.178 nan 8.280 nan 0.000 0.502 180 D N 4.640 124.758 120.400 -0.469 0.000 2.472 180 D HA 0.204 4.843 4.640 -0.001 0.000 0.234 180 D C 1.077 176.997 176.300 -0.634 0.000 1.088 180 D CA -0.048 53.733 54.000 -0.364 0.000 0.882 180 D CB 1.070 41.761 40.800 -0.182 0.000 1.037 180 D HN 0.936 nan 8.370 nan 0.000 0.520 181 G N 3.196 111.638 108.800 -0.597 0.000 2.501 181 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.220 181 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.220 181 G C 1.412 176.213 174.900 -0.165 0.000 1.114 181 G CA 0.304 45.184 45.100 -0.367 0.000 0.757 181 G HN 0.460 nan 8.290 nan 0.000 0.559 182 R N 0.106 120.523 120.500 -0.138 0.000 2.236 182 R HA 0.034 4.374 4.340 -0.001 0.000 0.208 182 R C 1.014 177.266 176.300 -0.081 0.000 1.036 182 R CA 0.936 56.992 56.100 -0.075 0.000 1.001 182 R CB -0.124 30.146 30.300 -0.049 0.000 0.896 182 R HN 0.427 nan 8.270 nan 0.000 0.464 183 T N -2.229 112.248 114.554 -0.128 0.000 2.875 183 T HA 0.281 4.630 4.350 -0.001 0.000 0.284 183 T C 1.253 175.903 174.700 -0.083 0.000 0.995 183 T CA -0.664 61.378 62.100 -0.096 0.000 1.060 183 T CB 1.752 70.558 68.868 -0.103 0.000 0.967 183 T HN -0.080 nan 8.240 nan 0.000 0.476 184 L N 2.107 123.304 121.223 -0.043 0.000 2.083 184 L HA 0.009 4.349 4.340 -0.001 0.000 0.209 184 L C 2.464 179.328 176.870 -0.011 0.000 1.083 184 L CA 0.720 55.549 54.840 -0.019 0.000 0.752 184 L CB -0.684 41.368 42.059 -0.011 0.000 0.899 184 L HN 0.618 nan 8.230 nan 0.000 0.433 185 L N 0.310 121.520 121.223 -0.022 0.000 1.989 185 L HA -0.205 4.135 4.340 -0.001 0.000 0.211 185 L C 2.657 179.534 176.870 0.012 0.000 1.071 185 L CA 2.139 56.977 54.840 -0.004 0.000 0.749 185 L CB -0.783 41.268 42.059 -0.013 0.000 0.890 185 L HN 0.168 nan 8.230 nan 0.000 0.431 186 A N -1.206 121.587 122.820 -0.044 0.000 1.908 186 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 186 A C 2.179 179.848 177.584 0.142 0.000 1.181 186 A CA 1.950 53.961 52.037 -0.042 0.000 0.627 186 A CB -0.625 18.121 19.000 -0.423 0.000 0.818 186 A HN 0.693 nan 8.150 nan 0.000 0.445 187 Q N -0.762 119.093 119.800 0.091 0.000 2.050 187 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 187 Q C 2.330 178.416 176.000 0.143 0.000 0.980 187 Q CA 1.768 57.683 55.803 0.187 0.000 0.840 187 Q CB -0.236 28.567 28.738 0.109 0.000 0.898 187 Q HN 0.790 nan 8.270 nan 0.000 0.424 188 Q N -0.142 119.713 119.800 0.091 0.000 2.124 188 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 188 Q C 2.204 178.259 176.000 0.092 0.000 0.977 188 Q CA 1.337 57.187 55.803 0.078 0.000 0.850 188 Q CB 0.022 28.792 28.738 0.054 0.000 0.901 188 Q HN 0.193 nan 8.270 nan 0.000 0.429 189 V N 1.061 121.040 119.914 0.107 0.000 2.307 189 V HA -0.255 3.865 4.120 -0.001 0.000 0.245 189 V C 2.193 178.360 176.094 0.120 0.000 1.045 189 V CA 2.048 64.414 62.300 0.110 0.000 1.024 189 V CB -0.535 31.356 31.823 0.113 0.000 0.651 189 V HN 0.419 nan 8.190 nan 0.000 0.449 190 E N 0.440 120.733 120.200 0.155 0.000 2.110 190 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 190 E C 2.212 178.864 176.600 0.086 0.000 0.988 190 E CA 1.374 57.843 56.400 0.115 0.000 0.804 190 E CB -0.212 29.547 29.700 0.098 0.000 0.745 190 E HN 0.550 nan 8.360 nan 0.000 0.458 191 A N 0.984 123.859 122.820 0.093 0.000 1.883 191 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 191 A C 2.125 179.754 177.584 0.075 0.000 1.186 191 A CA 1.726 53.806 52.037 0.071 0.000 0.624 191 A CB -0.594 18.448 19.000 0.070 0.000 0.822 191 A HN 0.357 nan 8.150 nan 0.000 0.444 192 Q N -0.588 119.266 119.800 0.090 0.000 2.084 192 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 192 Q C 2.144 178.215 176.000 0.117 0.000 0.978 192 Q CA 1.401 57.274 55.803 0.117 0.000 0.844 192 Q CB -0.321 28.449 28.738 0.052 0.000 0.898 192 Q HN 0.695 nan 8.270 nan 0.000 0.426 193 L N 0.055 121.344 121.223 0.110 0.000 2.046 193 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 193 L C 2.476 179.442 176.870 0.161 0.000 1.077 193 L CA 1.263 56.223 54.840 0.200 0.000 0.747 193 L CB -0.315 41.862 42.059 0.198 0.000 0.896 193 L HN 0.154 nan 8.230 nan 0.000 0.432 194 R N -0.322 120.221 120.500 0.072 0.000 2.115 194 R HA -0.036 4.303 4.340 -0.001 0.000 0.226 194 R C 2.398 178.680 176.300 -0.030 0.000 1.100 194 R CA 1.010 57.114 56.100 0.007 0.000 0.980 194 R CB -0.330 29.954 30.300 -0.026 0.000 0.875 194 R HN 0.329 nan 8.270 nan 0.000 0.445 195 A N 0.604 123.413 122.820 -0.019 0.000 1.898 195 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 195 A C 1.534 178.981 177.584 -0.228 0.000 1.181 195 A CA 1.393 53.373 52.037 -0.095 0.000 0.620 195 A CB -0.455 18.502 19.000 -0.070 0.000 0.819 195 A HN 0.288 nan 8.150 nan 0.000 0.442 196 H N -2.299 116.552 119.070 -0.365 0.000 2.415 196 H HA 0.143 4.699 4.556 -0.001 0.000 0.297 196 H C 0.925 175.813 175.328 -0.733 0.000 1.048 196 H CA 1.629 57.280 56.048 -0.662 0.000 1.365 196 H CB -0.042 29.056 29.762 -1.106 0.000 1.421 196 H HN 0.548 nan 8.280 nan 0.000 0.533 197 F N -0.847 119.138 119.950 0.059 0.000 2.682 197 F HA 0.322 4.849 4.527 -0.000 0.000 0.308 197 F C 1.929 177.680 175.800 -0.081 0.000 1.093 197 F CA 0.310 58.299 58.000 -0.019 0.000 1.244 197 F CB -0.096 38.885 39.000 -0.033 0.000 1.052 197 F HN 0.253 nan 8.300 nan 0.000 0.573 198 G N 1.235 110.040 108.800 0.009 0.000 2.698 198 G HA2 -0.483 3.476 3.960 -0.001 0.000 0.337 198 G HA3 -0.483 3.476 3.960 -0.001 0.000 0.337 198 G C 1.318 176.128 174.900 -0.150 0.000 1.286 198 G CA 0.995 46.049 45.100 -0.077 0.000 1.000 198 G HN 0.370 nan 8.290 nan 0.000 0.547 199 E N 0.711 120.809 120.200 -0.170 0.000 2.331 199 E HA -0.106 4.244 4.350 -0.001 0.000 0.199 199 E C 2.431 178.872 176.600 -0.266 0.000 1.008 199 E CA 1.311 57.560 56.400 -0.251 0.000 0.843 199 E CB -0.176 29.423 29.700 -0.168 0.000 0.761 199 E HN 0.588 nan 8.360 nan 0.000 0.507 200 K N -0.161 120.133 120.400 -0.177 0.000 2.211 200 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 200 K C 0.408 176.820 176.600 -0.314 0.000 1.050 200 K CA 0.450 56.607 56.287 -0.216 0.000 0.945 200 K CB 0.268 32.703 32.500 -0.108 0.000 0.732 200 K HN -0.026 nan 8.250 nan 0.000 0.451 201 V N 2.891 122.663 119.914 -0.236 0.000 2.488 201 V HA 0.059 4.179 4.120 -0.001 0.000 0.277 201 V C 0.279 176.200 176.094 -0.289 0.000 1.046 201 V CA -0.446 61.733 62.300 -0.202 0.000 0.986 201 V CB -0.056 31.714 31.823 -0.087 0.000 0.989 201 V HN -0.018 nan 8.190 nan 0.000 0.475 202 F N 3.173 123.042 119.950 -0.135 0.000 2.589 202 F HA 0.064 4.591 4.527 -0.001 0.000 0.352 202 F C 1.078 176.817 175.800 -0.102 0.000 1.168 202 F CA 0.428 58.363 58.000 -0.108 0.000 1.353 202 F CB 0.261 39.243 39.000 -0.030 0.000 1.116 202 F HN 0.565 nan 8.300 nan 0.000 0.608 203 W N 0.318 121.724 121.300 0.177 0.000 2.379 203 W HA -0.074 4.585 4.660 -0.001 0.000 0.307 203 W C 1.092 177.623 176.519 0.020 0.000 1.200 203 W CA 0.712 58.095 57.345 0.063 0.000 1.297 203 W CB -0.561 28.926 29.460 0.045 0.000 1.140 203 W HN 0.222 nan 8.180 nan 0.000 0.507 204 T N 1.645 116.366 114.554 0.278 0.000 2.888 204 T HA 0.246 4.595 4.350 -0.001 0.000 0.301 204 T C -0.156 174.538 174.700 -0.011 0.000 1.001 204 T CA -0.097 62.045 62.100 0.069 0.000 1.147 204 T CB 1.183 70.034 68.868 -0.029 0.000 0.931 204 T HN -0.387 nan 8.240 nan 0.000 0.541 205 V N 4.824 124.686 119.914 -0.087 0.000 2.495 205 V HA 0.359 4.478 4.120 -0.001 0.000 0.298 205 V C -0.047 175.953 176.094 -0.157 0.000 1.031 205 V CA -1.050 61.162 62.300 -0.146 0.000 0.871 205 V CB 1.778 33.420 31.823 -0.301 0.000 0.988 205 V HN 0.713 nan 8.190 nan 0.000 0.432 206 I N 7.358 127.836 120.570 -0.154 0.000 2.337 206 I HA 0.303 4.472 4.170 -0.001 0.000 0.291 206 I C -2.011 174.106 176.117 0.000 0.000 1.046 206 I CA -2.476 58.712 61.300 -0.186 0.000 1.324 206 I CB 1.007 38.838 38.000 -0.282 0.000 1.409 206 I HN 0.399 nan 8.210 nan 0.000 0.494 207 P HA 0.187 nan 4.420 nan 0.000 0.277 207 P C -0.343 177.023 177.300 0.110 0.000 1.240 207 P CA -0.731 62.454 63.100 0.142 0.000 0.798 207 P CB 1.093 32.867 31.700 0.124 0.000 0.979 208 R N 3.115 123.679 120.500 0.107 0.000 2.401 208 R HA 0.203 4.542 4.340 -0.001 0.000 0.299 208 R C -0.286 176.061 176.300 0.078 0.000 1.064 208 R CA -0.029 56.120 56.100 0.082 0.000 1.000 208 R CB -0.126 30.205 30.300 0.051 0.000 0.973 208 R HN 0.542 nan 8.270 nan 0.000 0.438 209 N N 4.008 122.763 118.700 0.091 0.000 2.455 209 N HA -0.032 4.708 4.740 -0.001 0.000 0.285 209 N C 0.119 175.691 175.510 0.104 0.000 1.080 209 N CA -0.390 52.715 53.050 0.092 0.000 0.932 209 N CB 2.120 40.667 38.487 0.100 0.000 1.610 209 N HN 0.408 nan 8.380 nan 0.000 0.493 210 V N 4.156 124.126 119.914 0.094 0.000 2.688 210 V HA -0.163 3.956 4.120 -0.001 0.000 0.256 210 V C 2.148 178.327 176.094 0.142 0.000 1.084 210 V CA 1.605 63.967 62.300 0.103 0.000 1.103 210 V CB -0.394 31.482 31.823 0.089 0.000 0.688 210 V HN 0.567 nan 8.190 nan 0.000 0.480 211 R N -0.277 120.320 120.500 0.162 0.000 2.120 211 R HA -0.063 4.277 4.340 -0.001 0.000 0.234 211 R C 2.093 178.546 176.300 0.255 0.000 1.123 211 R CA 1.351 57.598 56.100 0.244 0.000 0.975 211 R CB -1.018 29.395 30.300 0.187 0.000 0.866 211 R HN 0.478 nan 8.270 nan 0.000 0.446 212 L N 0.066 121.403 121.223 0.190 0.000 2.131 212 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 212 L C 2.417 179.359 176.870 0.122 0.000 1.092 212 L CA 1.332 56.277 54.840 0.174 0.000 0.759 212 L CB -0.473 41.701 42.059 0.192 0.000 0.903 212 L HN 0.140 nan 8.230 nan 0.000 0.435 213 A N -0.480 122.404 122.820 0.105 0.000 2.016 213 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 213 A C 2.119 179.723 177.584 0.033 0.000 1.162 213 A CA 0.893 52.967 52.037 0.062 0.000 0.662 213 A CB -0.191 18.844 19.000 0.057 0.000 0.812 213 A HN 0.409 nan 8.150 nan 0.000 0.450 214 E N 0.114 120.356 120.200 0.069 0.000 2.072 214 E HA -0.038 4.311 4.350 -0.001 0.000 0.190 214 E C 2.328 178.854 176.600 -0.123 0.000 0.982 214 E CA 0.724 57.141 56.400 0.028 0.000 0.803 214 E CB -0.327 29.509 29.700 0.227 0.000 0.755 214 E HN 0.572 nan 8.360 nan 0.000 0.453 215 A N 2.189 124.926 122.820 -0.137 0.000 1.896 215 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 215 A C -0.244 177.305 177.584 -0.058 0.000 1.206 215 A CA 1.945 53.881 52.037 -0.168 0.000 0.647 215 A CB -1.738 17.297 19.000 0.058 0.000 0.828 215 A HN 0.168 nan 8.150 nan 0.000 0.455 216 P HA -0.145 nan 4.420 nan 0.000 0.218 216 P C 1.784 179.019 177.300 -0.108 0.000 1.148 216 P CA 1.870 64.940 63.100 -0.051 0.000 0.822 216 P CB -0.260 31.415 31.700 -0.043 0.000 0.784 217 S N -2.015 113.558 115.700 -0.211 0.000 2.474 217 S HA -0.090 4.380 4.470 -0.001 0.000 0.235 217 S C 1.299 175.594 174.600 -0.509 0.000 0.997 217 S CA 0.922 58.895 58.200 -0.378 0.000 0.949 217 S CB -1.377 61.511 63.200 -0.519 0.000 0.766 217 S HN 0.033 nan 8.310 nan 0.000 0.517 218 F N 1.405 121.279 119.950 -0.127 0.000 2.678 218 F HA 0.459 4.986 4.527 -0.001 0.000 0.305 218 F C 1.837 177.599 175.800 -0.063 0.000 1.090 218 F CA -0.263 57.682 58.000 -0.091 0.000 1.272 218 F CB 0.045 38.976 39.000 -0.114 0.000 1.060 218 F HN 0.332 nan 8.300 nan 0.000 0.576 219 G N 1.272 110.103 108.800 0.052 0.000 2.160 219 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.251 219 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.251 219 G C 0.146 175.072 174.900 0.044 0.000 1.008 219 G CA 0.027 45.144 45.100 0.027 0.000 0.724 219 G HN 0.371 nan 8.290 nan 0.000 0.514 220 K N 0.231 120.674 120.400 0.071 0.000 2.267 220 K HA 0.669 4.989 4.320 -0.001 0.000 0.246 220 K C 0.779 177.419 176.600 0.067 0.000 0.954 220 K CA -0.260 56.068 56.287 0.069 0.000 0.824 220 K CB 1.572 34.134 32.500 0.104 0.000 1.167 220 K HN 0.265 nan 8.250 nan 0.000 0.431 221 T N -1.479 113.113 114.554 0.063 0.000 2.816 221 T HA 0.130 4.480 4.350 -0.001 0.000 0.282 221 T C 1.224 175.971 174.700 0.080 0.000 0.993 221 T CA -0.567 61.566 62.100 0.055 0.000 0.994 221 T CB 0.532 69.426 68.868 0.042 0.000 1.025 221 T HN 0.499 nan 8.240 nan 0.000 0.529 222 I N 1.167 121.787 120.570 0.083 0.000 2.493 222 I HA 0.062 4.231 4.170 -0.001 0.000 0.254 222 I C 2.495 178.690 176.117 0.129 0.000 1.160 222 I CA 1.397 62.792 61.300 0.158 0.000 1.445 222 I CB -1.056 37.071 38.000 0.211 0.000 1.086 222 I HN 0.860 nan 8.210 nan 0.000 0.433 223 A N -0.696 122.141 122.820 0.027 0.000 2.015 223 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 223 A C 2.190 179.767 177.584 -0.012 0.000 1.163 223 A CA 1.587 53.600 52.037 -0.040 0.000 0.646 223 A CB -0.433 18.326 19.000 -0.402 0.000 0.806 223 A HN 0.614 nan 8.150 nan 0.000 0.448 224 Q N -2.258 117.549 119.800 0.011 0.000 2.226 224 Q HA -0.043 4.296 4.340 -0.001 0.000 0.199 224 Q C 2.053 178.081 176.000 0.047 0.000 0.945 224 Q CA 1.166 56.981 55.803 0.020 0.000 0.861 224 Q CB -0.165 28.588 28.738 0.025 0.000 0.953 224 Q HN 0.867 nan 8.270 nan 0.000 0.490 225 H N 0.157 119.216 119.070 -0.018 0.000 2.343 225 H HA 0.181 4.737 4.556 -0.001 0.000 0.303 225 H C -0.201 175.107 175.328 -0.033 0.000 1.068 225 H CA 1.404 57.428 56.048 -0.039 0.000 1.359 225 H CB 0.372 30.146 29.762 0.021 0.000 1.402 225 H HN 0.145 nan 8.280 nan 0.000 0.515 226 A N 0.543 123.305 122.820 -0.097 0.000 3.300 226 A HA 0.283 4.603 4.320 -0.001 0.000 0.300 226 A C -2.008 175.558 177.584 -0.030 0.000 1.099 226 A CA -0.791 51.163 52.037 -0.139 0.000 0.846 226 A CB 0.427 19.348 19.000 -0.131 0.000 1.255 226 A HN 0.283 nan 8.150 nan 0.000 0.519 227 P HA -0.170 nan 4.420 nan 0.000 0.222 227 P C 0.998 178.243 177.300 -0.092 0.000 1.142 227 P CA 2.129 65.225 63.100 -0.007 0.000 0.788 227 P CB -0.056 31.642 31.700 -0.003 0.000 0.767 228 T N -4.709 109.791 114.554 -0.092 0.000 3.084 228 T HA 0.187 4.537 4.350 -0.001 0.000 0.270 228 T C 0.764 175.451 174.700 -0.022 0.000 1.008 228 T CA -0.337 61.695 62.100 -0.115 0.000 0.900 228 T CB -0.503 68.384 68.868 0.031 0.000 1.084 228 T HN 0.135 nan 8.240 nan 0.000 0.538 229 S N 1.611 117.299 115.700 -0.021 0.000 2.614 229 S HA 0.354 4.823 4.470 -0.001 0.000 0.265 229 S C -1.741 172.941 174.600 0.137 0.000 1.303 229 S CA -1.022 57.219 58.200 0.068 0.000 1.000 229 S CB 0.968 64.204 63.200 0.060 0.000 0.935 229 S HN -0.061 nan 8.310 nan 0.000 0.551 230 P HA -0.024 nan 4.420 nan 0.000 0.216 230 P C 1.690 179.064 177.300 0.124 0.000 1.153 230 P CA 1.693 64.894 63.100 0.167 0.000 0.858 230 P CB -0.461 31.304 31.700 0.110 0.000 0.789 231 G N -0.359 108.511 108.800 0.117 0.000 2.422 231 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 231 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 231 G C 1.604 176.609 174.900 0.175 0.000 1.140 231 G CA 0.834 46.018 45.100 0.140 0.000 0.775 231 G HN 0.317 nan 8.290 nan 0.000 0.545 232 A N 0.471 123.361 122.820 0.116 0.000 1.873 232 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 232 A C 2.176 179.654 177.584 -0.177 0.000 1.186 232 A CA 1.621 53.699 52.037 0.069 0.000 0.616 232 A CB -0.750 18.249 19.000 -0.001 0.000 0.823 232 A HN 0.416 nan 8.150 nan 0.000 0.442 233 H N -0.268 118.768 119.070 -0.057 0.000 2.353 233 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 233 H C 2.575 177.795 175.328 -0.180 0.000 1.090 233 H CA 1.523 57.498 56.048 -0.122 0.000 1.327 233 H CB -0.549 29.175 29.762 -0.064 0.000 1.383 233 H HN 0.528 nan 8.280 nan 0.000 0.508 234 A N 0.721 123.517 122.820 -0.040 0.000 1.877 234 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 234 A C 2.108 179.521 177.584 -0.286 0.000 1.186 234 A CA 1.401 53.333 52.037 -0.175 0.000 0.620 234 A CB -0.982 17.875 19.000 -0.238 0.000 0.822 234 A HN 0.322 nan 8.150 nan 0.000 0.443 235 Y N -0.372 119.824 120.300 -0.173 0.000 2.373 235 Y HA -0.087 4.462 4.550 -0.000 0.000 0.293 235 Y C 2.507 178.139 175.900 -0.446 0.000 1.129 235 Y CA 1.382 59.363 58.100 -0.198 0.000 1.226 235 Y CB -0.299 38.165 38.460 0.007 0.000 1.000 235 Y HN 0.373 nan 8.280 nan 0.000 0.549 236 R N 0.556 120.621 120.500 -0.725 0.000 2.075 236 R HA -0.135 4.205 4.340 -0.001 0.000 0.232 236 R C 2.184 178.327 176.300 -0.262 0.000 1.126 236 R CA 1.428 57.050 56.100 -0.796 0.000 0.963 236 R CB -0.104 29.757 30.300 -0.733 0.000 0.858 236 R HN 0.212 nan 8.270 nan 0.000 0.435 237 R N 0.238 120.626 120.500 -0.188 0.000 2.092 237 R HA -0.126 4.214 4.340 -0.001 0.000 0.231 237 R C 2.336 178.589 176.300 -0.077 0.000 1.119 237 R CA 1.197 57.240 56.100 -0.095 0.000 0.970 237 R CB -0.441 29.814 30.300 -0.075 0.000 0.864 237 R HN 0.215 nan 8.270 nan 0.000 0.440 238 L N 0.898 122.047 121.223 -0.123 0.000 2.046 238 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 238 L C 2.267 179.078 176.870 -0.098 0.000 1.077 238 L CA 1.870 56.612 54.840 -0.164 0.000 0.747 238 L CB -0.618 41.317 42.059 -0.207 0.000 0.896 238 L HN 0.108 nan 8.230 nan 0.000 0.432 239 A N -0.658 122.147 122.820 -0.024 0.000 1.908 239 A HA -0.254 4.066 4.320 -0.001 0.000 0.218 239 A C 2.143 179.746 177.584 0.031 0.000 1.181 239 A CA 1.984 54.037 52.037 0.027 0.000 0.627 239 A CB -0.654 18.407 19.000 0.102 0.000 0.818 239 A HN 0.642 nan 8.150 nan 0.000 0.445 240 E N -0.596 119.617 120.200 0.023 0.000 2.077 240 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 240 E C 2.065 178.707 176.600 0.071 0.000 0.989 240 E CA 1.214 57.638 56.400 0.041 0.000 0.800 240 E CB -0.184 29.531 29.700 0.026 0.000 0.746 240 E HN 0.731 nan 8.360 nan 0.000 0.452 241 E N 0.447 120.697 120.200 0.084 0.000 2.077 241 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 241 E C 2.227 178.963 176.600 0.228 0.000 0.989 241 E CA 0.913 57.424 56.400 0.185 0.000 0.800 241 E CB 0.130 29.985 29.700 0.260 0.000 0.746 241 E HN 0.049 nan 8.360 nan 0.000 0.452 242 V N 1.196 121.197 119.914 0.145 0.000 2.287 242 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 242 V C 2.360 178.533 176.094 0.132 0.000 1.053 242 V CA 1.418 63.819 62.300 0.169 0.000 1.027 242 V CB -0.341 31.514 31.823 0.053 0.000 0.646 242 V HN 0.365 nan 8.190 nan 0.000 0.447 243 M N -0.302 119.353 119.600 0.092 0.000 2.159 243 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 243 M C 2.369 178.717 176.300 0.080 0.000 1.063 243 M CA 2.108 57.452 55.300 0.074 0.000 1.110 243 M CB -1.578 31.058 32.600 0.060 0.000 1.374 243 M HN 0.413 nan 8.290 nan 0.000 0.411 244 A N 0.182 123.059 122.820 0.096 0.000 1.902 244 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 244 A C 2.333 179.971 177.584 0.089 0.000 1.181 244 A CA 1.434 53.526 52.037 0.092 0.000 0.623 244 A CB -0.534 18.533 19.000 0.111 0.000 0.818 244 A HN 0.482 nan 8.150 nan 0.000 0.443 245 R N -0.740 119.828 120.500 0.114 0.000 2.148 245 R HA -0.000 4.339 4.340 -0.001 0.000 0.223 245 R C 1.841 178.180 176.300 0.064 0.000 1.088 245 R CA 1.135 57.285 56.100 0.084 0.000 0.985 245 R CB -0.348 30.011 30.300 0.098 0.000 0.880 245 R HN 0.406 nan 8.270 nan 0.000 0.451 246 V N 1.204 121.162 119.914 0.073 0.000 2.548 246 V HA -0.156 3.964 4.120 -0.001 0.000 0.249 246 V C 1.172 177.292 176.094 0.043 0.000 1.055 246 V CA 1.390 63.723 62.300 0.055 0.000 1.065 246 V CB -0.266 31.591 31.823 0.057 0.000 0.681 246 V HN 0.333 nan 8.190 nan 0.000 0.462 247 Q N -0.332 119.495 119.800 0.045 0.000 2.249 247 Q HA 0.624 4.964 4.340 -0.001 0.000 0.226 247 Q C 0.088 176.107 176.000 0.032 0.000 0.983 247 Q CA 0.521 56.346 55.803 0.037 0.000 0.930 247 Q CB 1.037 29.798 28.738 0.038 0.000 1.193 247 Q HN 0.554 nan 8.270 nan 0.000 0.508 248 E N 0.000 120.216 120.200 0.027 0.000 2.725 248 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 248 E CA 0.000 nan 56.400 nan 0.000 0.976 248 E CB 0.000 nan 29.700 nan 0.000 0.812 248 E HN 0.000 nan 8.360 nan 0.000 0.440