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 2j03_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.302 177.300 0.004 0.000 1.155 12 P CA 0.000 63.102 63.100 0.004 0.000 0.800 12 P CB 0.000 31.702 31.700 0.004 0.000 0.726 13 K N 0.693 121.095 120.400 0.004 0.000 2.248 13 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 13 K C 1.684 178.286 176.600 0.004 0.000 1.044 13 K CA 2.097 58.386 56.287 0.003 0.000 0.933 13 K CB -0.862 31.640 32.500 0.003 0.000 0.723 13 K HN 0.551 nan 8.250 nan 0.000 0.475 14 G N 0.948 109.751 108.800 0.005 0.000 2.744 14 G HA2 0.038 3.998 3.960 -0.000 0.000 0.211 14 G HA3 0.038 3.998 3.960 -0.000 0.000 0.211 14 G C 0.597 175.500 174.900 0.005 0.000 1.143 14 G CA 0.419 45.522 45.100 0.006 0.000 0.788 14 G HN 0.225 nan 8.290 nan 0.000 0.534 15 V N -1.774 118.142 119.914 0.004 0.000 2.686 15 V HA 0.739 4.859 4.120 -0.000 0.000 0.295 15 V C -0.322 175.773 176.094 0.000 0.000 1.057 15 V CA -0.784 61.517 62.300 0.002 0.000 1.012 15 V CB 1.803 33.627 31.823 0.001 0.000 1.006 15 V HN -0.056 nan 8.190 nan 0.000 0.477 16 S N 3.369 119.069 115.700 -0.001 0.000 2.395 16 S HA 0.392 4.862 4.470 -0.000 0.000 0.207 16 S C -0.465 174.134 174.600 -0.002 0.000 1.454 16 S CA -0.471 57.728 58.200 -0.001 0.000 1.211 16 S CB 0.933 64.132 63.200 -0.002 0.000 1.093 16 S HN 0.771 nan 8.310 nan 0.000 0.472 17 V N 3.659 123.572 119.914 -0.002 0.000 2.370 17 V HA 0.194 4.314 4.120 -0.000 0.000 0.257 17 V C 0.413 176.505 176.094 -0.003 0.000 1.064 17 V CA -0.219 62.080 62.300 -0.003 0.000 0.975 17 V CB -0.086 31.735 31.823 -0.003 0.000 1.067 17 V HN 0.607 nan 8.190 nan 0.000 0.485 18 E N 3.621 123.819 120.200 -0.003 0.000 2.266 18 E HA 0.542 4.892 4.350 -0.000 0.000 0.277 18 E C -0.685 175.913 176.600 -0.003 0.000 1.018 18 E CA -0.394 56.004 56.400 -0.003 0.000 0.840 18 E CB 2.508 32.206 29.700 -0.003 0.000 1.082 18 E HN 0.396 nan 8.360 nan 0.000 0.395 19 V N 1.285 121.198 119.914 -0.001 0.000 2.604 19 V HA 0.734 4.854 4.120 -0.000 0.000 0.305 19 V C 0.040 176.134 176.094 0.000 0.000 1.043 19 V CA -0.613 61.686 62.300 -0.001 0.000 0.888 19 V CB 1.591 33.414 31.823 -0.000 0.000 0.995 19 V HN 0.845 nan 8.190 nan 0.000 0.429 20 A N 4.988 127.808 122.820 0.000 0.000 2.486 20 A HA 0.931 5.251 4.320 -0.000 0.000 0.277 20 A C -2.121 175.465 177.584 0.003 0.000 1.282 20 A CA -1.275 50.763 52.037 0.001 0.000 0.784 20 A CB 0.439 19.440 19.000 0.000 0.000 1.350 20 A HN 0.607 nan 8.150 nan 0.000 0.454 21 P HA -0.071 nan 4.420 nan 0.000 0.202 21 P C 1.029 178.333 177.300 0.007 0.000 1.121 21 P CA 2.261 65.364 63.100 0.006 0.000 0.939 21 P CB 0.054 31.757 31.700 0.005 0.000 0.761 22 G N -2.018 106.785 108.800 0.006 0.000 3.863 22 G HA2 0.236 4.196 3.960 -0.000 0.000 0.290 22 G HA3 0.236 4.196 3.960 -0.000 0.000 0.290 22 G C 0.178 175.080 174.900 0.003 0.000 1.018 22 G CA -0.174 44.929 45.100 0.006 0.000 0.824 22 G HN 0.124 nan 8.290 nan 0.000 0.507 23 R N -1.029 119.472 120.500 0.001 0.000 2.867 23 R HA 0.713 5.053 4.340 -0.000 0.000 0.268 23 R C -1.712 174.586 176.300 -0.003 0.000 1.014 23 R CA -0.759 55.340 56.100 -0.002 0.000 0.946 23 R CB 2.754 33.053 30.300 -0.002 0.000 1.208 23 R HN -0.035 nan 8.270 nan 0.000 0.477 24 V N 1.929 121.840 119.914 -0.005 0.000 2.569 24 V HA 0.290 4.410 4.120 -0.000 0.000 0.301 24 V C -0.918 175.172 176.094 -0.007 0.000 1.044 24 V CA -0.945 61.352 62.300 -0.006 0.000 0.874 24 V CB 1.939 33.757 31.823 -0.008 0.000 1.002 24 V HN 0.620 nan 8.190 nan 0.000 0.424 25 K N 4.024 124.420 120.400 -0.006 0.000 2.266 25 K HA 0.581 4.901 4.320 -0.000 0.000 0.274 25 K C -0.865 175.731 176.600 -0.007 0.000 1.090 25 K CA -0.438 55.845 56.287 -0.007 0.000 0.925 25 K CB 1.729 34.226 32.500 -0.005 0.000 1.225 25 K HN 0.437 nan 8.250 nan 0.000 0.458 26 V N 4.399 124.308 119.914 -0.008 0.000 2.350 26 V HA 0.191 4.311 4.120 -0.000 0.000 0.276 26 V C -0.064 176.025 176.094 -0.009 0.000 1.028 26 V CA -0.719 61.576 62.300 -0.008 0.000 0.860 26 V CB 0.723 32.540 31.823 -0.009 0.000 0.990 26 V HN 0.640 nan 8.190 nan 0.000 0.453 27 K N 3.177 123.573 120.400 -0.007 0.000 2.118 27 K HA 0.901 5.221 4.320 -0.000 0.000 0.254 27 K C 0.240 176.837 176.600 -0.005 0.000 0.961 27 K CA -0.532 55.751 56.287 -0.007 0.000 0.876 27 K CB 2.182 34.679 32.500 -0.005 0.000 1.077 27 K HN 0.874 nan 8.250 nan 0.000 0.440 28 G N 0.454 109.251 108.800 -0.005 0.000 2.441 28 G HA2 0.186 4.146 3.960 -0.000 0.000 0.294 28 G HA3 0.186 4.146 3.960 -0.000 0.000 0.294 28 G C -2.580 172.320 174.900 0.001 0.000 1.393 28 G CA -0.918 44.182 45.100 -0.001 0.000 0.796 28 G HN 0.251 nan 8.290 nan 0.000 0.494 29 P HA -0.104 nan 4.420 nan 0.000 0.221 29 P C 1.432 178.738 177.300 0.010 0.000 1.141 29 P CA 1.193 64.300 63.100 0.012 0.000 0.794 29 P CB 0.317 32.030 31.700 0.022 0.000 0.764 30 K N -1.928 118.472 120.400 -0.001 0.000 2.225 30 K HA 0.385 4.705 4.320 -0.000 0.000 0.204 30 K C 1.258 177.841 176.600 -0.028 0.000 1.047 30 K CA 1.067 57.342 56.287 -0.020 0.000 0.970 30 K CB 0.070 32.545 32.500 -0.041 0.000 0.939 30 K HN 0.172 nan 8.250 nan 0.000 0.472 31 G N 0.584 109.369 108.800 -0.025 0.000 2.325 31 G HA2 0.096 4.056 3.960 -0.000 0.000 0.297 31 G HA3 0.096 4.056 3.960 -0.000 0.000 0.297 31 G C -1.839 173.048 174.900 -0.021 0.000 1.448 31 G CA -0.746 44.339 45.100 -0.024 0.000 0.838 31 G HN -0.021 nan 8.290 nan 0.000 0.579 32 E N -0.642 119.548 120.200 -0.018 0.000 2.266 32 E HA 0.699 5.049 4.350 -0.000 0.000 0.277 32 E C -0.558 176.032 176.600 -0.017 0.000 1.018 32 E CA -0.564 55.828 56.400 -0.015 0.000 0.840 32 E CB 1.006 30.699 29.700 -0.011 0.000 1.082 32 E HN 0.421 nan 8.360 nan 0.000 0.395 33 L N 2.406 123.620 121.223 -0.016 0.000 2.393 33 L HA 0.432 4.772 4.340 -0.000 0.000 0.260 33 L C -0.583 176.279 176.870 -0.013 0.000 1.002 33 L CA -1.090 53.740 54.840 -0.016 0.000 0.818 33 L CB 2.097 44.143 42.059 -0.020 0.000 1.369 33 L HN 0.429 nan 8.230 nan 0.000 0.412 34 E N 1.766 121.959 120.200 -0.012 0.000 2.115 34 E HA 0.275 4.625 4.350 -0.000 0.000 0.282 34 E C -0.867 175.728 176.600 -0.010 0.000 0.987 34 E CA -0.268 56.126 56.400 -0.009 0.000 0.797 34 E CB 2.187 31.883 29.700 -0.008 0.000 1.086 34 E HN 0.244 nan 8.360 nan 0.000 0.397 35 V N 6.191 126.099 119.914 -0.009 0.000 2.412 35 V HA 0.143 4.263 4.120 -0.000 0.000 0.270 35 V C -2.014 174.075 176.094 -0.008 0.000 1.169 35 V CA -1.494 60.800 62.300 -0.010 0.000 1.319 35 V CB 0.173 31.989 31.823 -0.012 0.000 1.467 35 V HN 0.430 nan 8.190 nan 0.000 0.535 36 P HA 0.101 nan 4.420 nan 0.000 0.264 36 P C -0.407 176.890 177.300 -0.005 0.000 1.183 36 P CA 0.747 63.844 63.100 -0.005 0.000 0.763 36 P CB 1.652 33.350 31.700 -0.004 0.000 0.807 37 V N 1.136 121.048 119.914 -0.003 0.000 3.156 37 V HA 0.395 4.515 4.120 -0.000 0.000 0.310 37 V C 0.493 176.589 176.094 0.003 0.000 1.234 37 V CA -0.986 61.313 62.300 -0.002 0.000 1.065 37 V CB 1.490 33.310 31.823 -0.005 0.000 1.088 37 V HN 0.631 nan 8.190 nan 0.000 0.451 38 S N 0.709 116.414 115.700 0.008 0.000 2.562 38 S HA 0.203 4.673 4.470 -0.000 0.000 0.281 38 S C -1.759 172.854 174.600 0.022 0.000 1.333 38 S CA -0.531 57.677 58.200 0.014 0.000 1.052 38 S CB 0.814 64.027 63.200 0.021 0.000 0.884 38 S HN 0.611 nan 8.310 nan 0.000 0.506 39 P HA 0.117 nan 4.420 nan 0.000 0.244 39 P C -0.352 176.970 177.300 0.037 0.000 1.211 39 P CA 0.553 63.668 63.100 0.025 0.000 0.760 39 P CB 0.077 31.790 31.700 0.021 0.000 0.961 40 E N -0.636 119.596 120.200 0.053 0.000 2.214 40 E HA 0.403 4.753 4.350 -0.000 0.000 0.274 40 E C 0.831 177.472 176.600 0.068 0.000 0.977 40 E CA -0.448 55.999 56.400 0.077 0.000 0.827 40 E CB 1.263 31.048 29.700 0.142 0.000 1.130 40 E HN -0.159 nan 8.360 nan 0.000 0.394 41 M N 0.436 120.070 119.600 0.058 0.000 2.989 41 M HA -0.249 4.231 4.480 -0.000 0.000 0.205 41 M C 0.648 176.966 176.300 0.030 0.000 0.597 41 M CA 1.536 56.864 55.300 0.047 0.000 0.785 41 M CB -1.254 31.384 32.600 0.063 0.000 2.805 41 M HN 0.745 nan 8.290 nan 0.000 0.290 42 R N 0.425 120.940 120.500 0.025 0.000 3.641 42 R HA -0.128 4.212 4.340 -0.000 0.000 0.286 42 R C -0.603 175.706 176.300 0.014 0.000 1.153 42 R CA 0.661 56.771 56.100 0.017 0.000 0.775 42 R CB -1.662 28.647 30.300 0.014 0.000 1.215 42 R HN 0.806 nan 8.270 nan 0.000 0.474 43 V N -1.026 118.898 119.914 0.016 0.000 2.446 43 V HA 0.331 4.451 4.120 -0.000 0.000 0.276 43 V C 1.191 177.288 176.094 0.004 0.000 1.030 43 V CA -0.163 62.144 62.300 0.011 0.000 1.033 43 V CB 1.241 33.069 31.823 0.009 0.000 0.993 43 V HN 0.077 nan 8.190 nan 0.000 0.477 44 V N 4.512 124.429 119.914 0.004 0.000 6.636 44 V HA 0.454 4.574 4.120 -0.000 0.000 0.271 44 V C 0.209 176.304 176.094 0.001 0.000 1.655 44 V CA -0.485 61.816 62.300 0.002 0.000 0.583 44 V CB 1.473 33.298 31.823 0.003 0.000 1.526 44 V HN 0.620 nan 8.190 nan 0.000 0.370 45 V N 2.386 122.301 119.914 0.001 0.000 2.304 45 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 45 V C -0.811 175.284 176.094 0.002 0.000 1.018 45 V CA -0.458 61.842 62.300 0.001 0.000 0.814 45 V CB 0.938 32.761 31.823 0.000 0.000 1.021 45 V HN 0.824 nan 8.190 nan 0.000 0.440 46 E N 4.818 125.019 120.200 0.003 0.000 2.102 46 E HA 0.692 5.042 4.350 -0.000 0.000 0.263 46 E C -0.200 176.402 176.600 0.004 0.000 0.894 46 E CA -0.414 55.988 56.400 0.004 0.000 0.746 46 E CB 1.953 31.657 29.700 0.006 0.000 1.129 46 E HN 0.763 nan 8.360 nan 0.000 0.416 47 E N 0.794 120.996 120.200 0.003 0.000 6.233 47 E HA -0.114 4.236 4.350 -0.000 0.000 0.520 47 E C 0.305 176.907 176.600 0.002 0.000 1.391 47 E CA 0.284 56.686 56.400 0.003 0.000 2.902 47 E CB -1.294 28.408 29.700 0.004 0.000 1.065 47 E HN 0.618 nan 8.360 nan 0.000 0.314 48 G N 0.292 109.094 108.800 0.002 0.000 3.234 48 G HA2 0.355 4.315 3.960 -0.000 0.000 0.221 48 G HA3 0.355 4.315 3.960 -0.000 0.000 0.221 48 G C 0.254 175.155 174.900 0.002 0.000 1.229 48 G CA 0.996 46.097 45.100 0.002 0.000 0.909 48 G HN 0.575 nan 8.290 nan 0.000 0.510 49 V N -4.222 115.694 119.914 0.002 0.000 3.076 49 V HA 0.765 4.885 4.120 -0.000 0.000 0.311 49 V C -0.946 175.148 176.094 0.001 0.000 1.461 49 V CA -1.076 61.225 62.300 0.001 0.000 1.029 49 V CB 1.690 33.515 31.823 0.002 0.000 1.061 49 V HN -0.125 nan 8.190 nan 0.000 0.474 50 V N 0.770 120.684 119.914 -0.001 0.000 2.628 50 V HA 0.743 4.863 4.120 -0.000 0.000 0.306 50 V C -0.073 176.019 176.094 -0.003 0.000 1.045 50 V CA -0.538 61.761 62.300 -0.003 0.000 0.905 50 V CB 1.584 33.403 31.823 -0.006 0.000 0.997 50 V HN 0.955 nan 8.190 nan 0.000 0.436 51 R N 1.950 122.449 120.500 -0.002 0.000 2.930 51 R HA 0.941 5.281 4.340 -0.000 0.000 0.257 51 R C -1.799 174.498 176.300 -0.004 0.000 1.107 51 R CA -0.862 55.239 56.100 0.001 0.000 0.999 51 R CB 2.538 32.845 30.300 0.011 0.000 1.209 51 R HN 0.479 nan 8.270 nan 0.000 0.486 52 V N 0.829 120.743 119.914 -0.001 0.000 2.817 52 V HA 0.290 4.410 4.120 -0.000 0.000 0.303 52 V C -0.563 175.569 176.094 0.063 0.000 1.151 52 V CA -0.764 61.529 62.300 -0.011 0.000 0.929 52 V CB 1.976 33.737 31.823 -0.103 0.000 1.030 52 V HN 0.672 nan 8.190 nan 0.000 0.427 53 E N 3.041 123.299 120.200 0.097 0.000 2.586 53 E HA 0.758 5.108 4.350 -0.000 0.000 0.232 53 E C -0.688 176.062 176.600 0.249 0.000 0.854 53 E CA -0.676 55.819 56.400 0.158 0.000 0.938 53 E CB 2.576 32.319 29.700 0.073 0.000 1.518 53 E HN 0.808 nan 8.360 nan 0.000 0.400 54 R N -1.182 119.395 120.500 0.130 0.000 2.728 54 R HA 0.431 4.771 4.340 -0.000 0.000 0.274 54 R C -2.453 173.804 176.300 -0.071 0.000 1.030 54 R CA -1.057 55.088 56.100 0.074 0.000 0.876 54 R CB 1.490 31.822 30.300 0.052 0.000 1.259 54 R HN 0.183 nan 8.270 nan 0.000 0.468 55 P HA 0.038 nan 4.420 nan 0.000 0.201 55 P C 0.375 177.526 177.300 -0.250 0.000 1.189 55 P CA 0.660 63.610 63.100 -0.249 0.000 0.889 55 P CB -0.098 31.388 31.700 -0.357 0.000 0.725 56 S N 0.064 115.536 115.700 -0.381 0.000 2.502 56 S HA 0.093 4.563 4.470 -0.000 0.000 0.251 56 S C 0.633 175.160 174.600 -0.121 0.000 1.254 56 S CA 0.210 58.291 58.200 -0.199 0.000 0.989 56 S CB -0.582 62.538 63.200 -0.133 0.000 1.015 56 S HN 0.160 nan 8.310 nan 0.000 0.529 57 D N -0.423 119.950 120.400 -0.044 0.000 2.562 57 D HA 0.204 4.844 4.640 -0.000 0.000 0.246 57 D C -0.740 175.572 176.300 0.020 0.000 1.347 57 D CA -0.098 53.886 54.000 -0.027 0.000 0.800 57 D CB 0.166 40.946 40.800 -0.033 0.000 1.111 57 D HN 0.594 nan 8.370 nan 0.000 0.508 58 E N 1.400 121.643 120.200 0.071 0.000 2.415 58 E HA 0.041 4.391 4.350 -0.000 0.000 0.263 58 E C 1.184 177.832 176.600 0.080 0.000 0.995 58 E CA -0.018 56.438 56.400 0.094 0.000 0.915 58 E CB 1.430 31.229 29.700 0.165 0.000 0.951 58 E HN 0.006 nan 8.360 nan 0.000 0.449 59 R N 3.357 123.883 120.500 0.042 0.000 2.226 59 R HA -0.241 4.099 4.340 -0.000 0.000 0.246 59 R C 1.641 177.955 176.300 0.024 0.000 1.161 59 R CA 1.531 57.649 56.100 0.029 0.000 0.997 59 R CB 0.101 30.412 30.300 0.017 0.000 0.870 59 R HN 0.476 nan 8.270 nan 0.000 0.465 60 R N -1.627 118.882 120.500 0.014 0.000 2.062 60 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 60 R C 2.029 178.277 176.300 -0.087 0.000 1.136 60 R CA 1.933 58.000 56.100 -0.055 0.000 0.948 60 R CB -0.380 29.856 30.300 -0.108 0.000 0.845 60 R HN 0.426 nan 8.270 nan 0.000 0.430 61 H N 0.444 119.527 119.070 0.021 0.000 2.284 61 H HA 0.009 4.565 4.556 -0.000 0.000 0.304 61 H C 2.038 177.404 175.328 0.063 0.000 1.069 61 H CA 1.513 57.584 56.048 0.039 0.000 1.327 61 H CB 0.068 29.843 29.762 0.021 0.000 1.387 61 H HN 0.034 nan 8.280 nan 0.000 0.498 62 K N 0.244 120.730 120.400 0.144 0.000 2.071 62 K HA -0.229 4.091 4.320 -0.000 0.000 0.217 62 K C 2.392 179.073 176.600 0.135 0.000 1.054 62 K CA 2.054 58.388 56.287 0.078 0.000 0.937 62 K CB -0.280 32.234 32.500 0.024 0.000 0.719 62 K HN 0.144 nan 8.250 nan 0.000 0.454 63 S N 1.257 117.008 115.700 0.084 0.000 2.356 63 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 63 S C 1.965 176.605 174.600 0.066 0.000 1.032 63 S CA 1.181 59.419 58.200 0.062 0.000 1.005 63 S CB -0.239 62.977 63.200 0.027 0.000 0.867 63 S HN 0.202 nan 8.310 nan 0.000 0.449 64 L N 0.599 121.855 121.223 0.055 0.000 2.275 64 L HA -0.022 4.318 4.340 -0.000 0.000 0.215 64 L C 1.508 178.432 176.870 0.091 0.000 1.119 64 L CA 0.611 55.475 54.840 0.040 0.000 0.790 64 L CB -0.475 41.575 42.059 -0.015 0.000 0.919 64 L HN 0.434 nan 8.230 nan 0.000 0.443 65 H N -0.291 118.805 119.070 0.043 0.000 2.508 65 H HA 0.229 4.785 4.556 -0.000 0.000 0.358 65 H C 1.074 176.420 175.328 0.031 0.000 1.212 65 H CA 0.576 56.654 56.048 0.049 0.000 1.356 65 H CB 1.590 31.393 29.762 0.069 0.000 1.525 65 H HN 0.129 nan 8.280 nan 0.000 0.578 66 G N 2.593 111.098 108.800 -0.491 0.000 2.674 66 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.236 66 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.236 66 G C 1.279 176.129 174.900 -0.082 0.000 1.178 66 G CA 0.859 45.863 45.100 -0.160 0.000 0.721 66 G HN 0.619 nan 8.290 nan 0.000 0.515 67 L N 1.342 122.546 121.223 -0.032 0.000 2.043 67 L HA 0.052 4.392 4.340 -0.000 0.000 0.212 67 L C 2.757 179.601 176.870 -0.043 0.000 1.075 67 L CA 3.574 58.403 54.840 -0.019 0.000 0.752 67 L CB -1.026 41.032 42.059 -0.001 0.000 0.891 67 L HN 0.416 nan 8.230 nan 0.000 0.432 68 T N -0.988 113.522 114.554 -0.075 0.000 2.942 68 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 68 T C 1.931 176.578 174.700 -0.088 0.000 1.062 68 T CA 1.010 63.067 62.100 -0.072 0.000 1.139 68 T CB -0.240 68.583 68.868 -0.074 0.000 0.883 68 T HN 0.333 nan 8.240 nan 0.000 0.468 69 R N 0.890 121.305 120.500 -0.141 0.000 2.119 69 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 69 R C 2.189 178.453 176.300 -0.061 0.000 1.146 69 R CA 2.091 58.118 56.100 -0.122 0.000 0.962 69 R CB -0.481 29.730 30.300 -0.148 0.000 0.863 69 R HN 0.342 nan 8.270 nan 0.000 0.442 70 T N 1.100 115.626 114.554 -0.047 0.000 2.735 70 T HA -0.062 4.288 4.350 -0.000 0.000 0.256 70 T C 1.678 176.365 174.700 -0.023 0.000 1.042 70 T CA 0.799 62.884 62.100 -0.025 0.000 1.147 70 T CB -0.305 68.555 68.868 -0.014 0.000 0.865 70 T HN 0.011 nan 8.240 nan 0.000 0.421 71 L N 1.112 122.320 121.223 -0.025 0.000 2.054 71 L HA -0.232 4.108 4.340 -0.000 0.000 0.240 71 L C 2.389 179.248 176.870 -0.019 0.000 1.107 71 L CA 1.821 56.649 54.840 -0.020 0.000 0.833 71 L CB -1.167 40.878 42.059 -0.023 0.000 0.929 71 L HN 0.301 nan 8.230 nan 0.000 0.447 72 I N -1.379 119.177 120.570 -0.024 0.000 2.091 72 I HA -0.382 3.788 4.170 -0.000 0.000 0.239 72 I C 2.517 178.624 176.117 -0.016 0.000 1.061 72 I CA 1.535 62.823 61.300 -0.020 0.000 1.317 72 I CB -0.684 37.303 38.000 -0.023 0.000 1.031 72 I HN 0.407 nan 8.210 nan 0.000 0.401 73 A N 0.943 123.753 122.820 -0.017 0.000 2.117 73 A HA -0.267 4.052 4.320 -0.000 0.000 0.224 73 A C 1.951 179.531 177.584 -0.007 0.000 1.167 73 A CA 2.295 54.325 52.037 -0.011 0.000 0.664 73 A CB -0.798 18.195 19.000 -0.012 0.000 0.811 73 A HN 0.569 nan 8.150 nan 0.000 0.470 74 N N -0.408 118.287 118.700 -0.008 0.000 2.368 74 N HA 0.064 4.804 4.740 -0.000 0.000 0.176 74 N C 1.886 177.391 175.510 -0.008 0.000 1.021 74 N CA 1.120 54.166 53.050 -0.006 0.000 0.888 74 N CB -0.470 38.013 38.487 -0.007 0.000 0.995 74 N HN 0.462 nan 8.380 nan 0.000 0.437 75 A N 1.267 124.080 122.820 -0.011 0.000 2.019 75 A HA -0.056 4.263 4.320 -0.000 0.000 0.219 75 A C 2.392 179.970 177.584 -0.009 0.000 1.164 75 A CA 1.018 53.048 52.037 -0.012 0.000 0.644 75 A CB -0.584 18.409 19.000 -0.013 0.000 0.805 75 A HN 0.054 nan 8.150 nan 0.000 0.449 76 V N 0.273 120.184 119.914 -0.006 0.000 2.238 76 V HA -0.270 3.850 4.120 -0.000 0.000 0.235 76 V C 2.312 178.407 176.094 0.003 0.000 1.037 76 V CA 2.240 64.539 62.300 -0.002 0.000 0.991 76 V CB -0.794 31.028 31.823 -0.002 0.000 0.638 76 V HN 0.581 nan 8.190 nan 0.000 0.457 77 K N 0.457 120.860 120.400 0.005 0.000 2.242 77 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 77 K C 2.065 178.675 176.600 0.017 0.000 1.045 77 K CA 1.539 57.834 56.287 0.013 0.000 0.930 77 K CB -0.779 31.728 32.500 0.013 0.000 0.726 77 K HN 0.617 nan 8.250 nan 0.000 0.462 78 G N 1.444 110.246 108.800 0.003 0.000 2.453 78 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 78 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 78 G C 1.670 176.563 174.900 -0.013 0.000 1.201 78 G CA 1.319 46.413 45.100 -0.009 0.000 0.784 78 G HN 0.279 nan 8.290 nan 0.000 0.545 79 V N -1.316 118.592 119.914 -0.010 0.000 2.515 79 V HA 0.016 4.136 4.120 -0.000 0.000 0.250 79 V C 1.905 178.009 176.094 0.018 0.000 1.058 79 V CA 1.884 64.179 62.300 -0.008 0.000 1.064 79 V CB -0.718 31.101 31.823 -0.007 0.000 0.675 79 V HN 0.138 nan 8.190 nan 0.000 0.461 80 S N 1.364 117.079 115.700 0.026 0.000 3.544 80 S HA 0.213 4.683 4.470 -0.000 0.000 0.227 80 S C 0.076 174.721 174.600 0.076 0.000 1.387 80 S CA 0.165 58.389 58.200 0.040 0.000 1.182 80 S CB -1.424 61.793 63.200 0.027 0.000 1.243 80 S HN 0.841 nan 8.310 nan 0.000 0.467 81 E N 0.102 120.376 120.200 0.123 0.000 2.689 81 E HA -0.137 4.213 4.350 -0.000 0.000 0.165 81 E C 0.140 176.924 176.600 0.307 0.000 1.609 81 E CA 0.247 56.822 56.400 0.291 0.000 0.674 81 E CB -1.428 28.400 29.700 0.214 0.000 1.103 81 E HN 0.611 nan 8.360 nan 0.000 0.373 82 G N 1.017 109.943 108.800 0.209 0.000 2.468 82 G HA2 0.523 4.482 3.960 -0.000 0.000 0.315 82 G HA3 0.523 4.482 3.960 -0.000 0.000 0.315 82 G C -0.638 174.337 174.900 0.126 0.000 1.203 82 G CA -0.303 44.889 45.100 0.154 0.000 0.962 82 G HN 0.206 nan 8.290 nan 0.000 0.476 83 Y N 1.726 122.003 120.300 -0.040 0.000 2.560 83 Y HA 0.522 5.072 4.550 -0.000 0.000 0.101 83 Y C 1.521 177.380 175.900 -0.069 0.000 0.908 83 Y CA 0.068 58.135 58.100 -0.055 0.000 1.810 83 Y CB -0.535 37.892 38.460 -0.054 0.000 1.135 83 Y HN 0.876 nan 8.280 nan 0.000 0.244 84 S N 1.557 117.348 115.700 0.153 0.000 3.610 84 S HA -0.256 4.214 4.470 -0.000 0.000 0.853 84 S C -0.459 174.114 174.600 -0.044 0.000 1.303 84 S CA 0.651 58.864 58.200 0.022 0.000 0.756 84 S CB -0.669 62.537 63.200 0.010 0.000 0.420 84 S HN 0.827 nan 8.310 nan 0.000 0.328 85 K N 0.549 120.896 120.400 -0.089 0.000 1.819 85 K HA 0.008 4.328 4.320 -0.000 0.000 0.524 85 K C -0.879 175.616 176.600 -0.175 0.000 1.802 85 K CA 0.068 56.255 56.287 -0.166 0.000 1.003 85 K CB -0.409 31.972 32.500 -0.199 0.000 1.773 85 K HN 0.889 nan 8.250 nan 0.000 0.383 86 E N 4.662 124.777 120.200 -0.143 0.000 2.248 86 E HA 0.593 4.943 4.350 -0.000 0.000 0.272 86 E C -0.237 176.313 176.600 -0.084 0.000 1.008 86 E CA -0.691 55.654 56.400 -0.092 0.000 0.856 86 E CB 1.900 31.577 29.700 -0.039 0.000 1.120 86 E HN 0.384 nan 8.360 nan 0.000 0.397 87 L N 0.428 121.640 121.223 -0.019 0.000 2.403 87 L HA 0.508 4.848 4.340 -0.000 0.000 0.253 87 L C -0.299 176.629 176.870 0.097 0.000 1.045 87 L CA -1.084 53.787 54.840 0.051 0.000 0.845 87 L CB 1.260 43.342 42.059 0.039 0.000 1.447 87 L HN 0.331 nan 8.230 nan 0.000 0.411 88 L N 0.625 121.951 121.223 0.171 0.000 2.563 88 L HA 0.599 4.939 4.340 -0.000 0.000 0.255 88 L C -0.092 176.902 176.870 0.207 0.000 1.444 88 L CA -0.385 54.553 54.840 0.164 0.000 1.526 88 L CB 1.532 43.675 42.059 0.141 0.000 1.929 88 L HN 0.695 nan 8.230 nan 0.000 0.563 89 I N -2.797 117.905 120.570 0.219 0.000 3.854 89 I HA 0.518 4.688 4.170 -0.000 0.000 0.289 89 I C -1.584 174.676 176.117 0.239 0.000 1.131 89 I CA -0.619 60.838 61.300 0.262 0.000 1.425 89 I CB 0.780 38.900 38.000 0.201 0.000 1.074 89 I HN 0.505 nan 8.210 nan 0.000 0.378 90 K N 0.303 120.806 120.400 0.172 0.000 8.681 90 K HA 0.451 4.771 4.320 -0.000 0.000 1.082 90 K C -0.295 176.220 176.600 -0.141 0.000 1.283 90 K CA 0.927 57.239 56.287 0.042 0.000 0.887 90 K CB -1.076 31.446 32.500 0.036 0.000 2.061 90 K HN 2.141 nan 8.250 nan 0.000 0.389 91 G N 1.291 109.973 108.800 -0.196 0.000 2.395 91 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.201 91 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.201 91 G C 0.023 174.772 174.900 -0.251 0.000 1.206 91 G CA -0.180 44.690 45.100 -0.383 0.000 1.210 91 G HN 0.369 nan 8.290 nan 0.000 0.557 92 I N 1.626 122.008 120.570 -0.313 0.000 6.378 92 I HA 0.468 4.638 4.170 -0.000 0.000 0.156 92 I C 2.637 178.856 176.117 0.168 0.000 1.051 92 I CA 1.064 62.352 61.300 -0.020 0.000 1.450 92 I CB -0.704 37.326 38.000 0.049 0.000 1.398 92 I HN 0.955 nan 8.210 nan 0.000 0.602 93 G N 0.104 109.072 108.800 0.280 0.000 3.324 93 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.232 93 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.232 93 G C -0.609 174.483 174.900 0.319 0.000 1.213 93 G CA 0.078 45.323 45.100 0.242 0.000 1.637 93 G HN 0.212 nan 8.290 nan 0.000 0.572 94 Y N 1.365 121.679 120.300 0.024 0.000 2.650 94 Y HA 0.400 4.950 4.550 -0.000 0.000 0.343 94 Y C 1.063 176.974 175.900 0.019 0.000 1.078 94 Y CA -1.313 56.799 58.100 0.021 0.000 1.356 94 Y CB -0.035 38.452 38.460 0.045 0.000 1.204 94 Y HN 0.508 nan 8.280 nan 0.000 0.508 95 R N 0.562 121.115 120.500 0.089 0.000 2.756 95 R HA 0.970 5.310 4.340 -0.000 0.000 0.273 95 R C -1.941 174.362 176.300 0.005 0.000 1.030 95 R CA -1.331 54.802 56.100 0.056 0.000 0.887 95 R CB 1.111 31.446 30.300 0.059 0.000 1.274 95 R HN 0.322 nan 8.270 nan 0.000 0.461 96 A N 0.921 123.747 122.820 0.010 0.000 2.486 96 A HA 0.679 4.999 4.320 -0.000 0.000 0.300 96 A C -1.206 176.377 177.584 -0.002 0.000 1.048 96 A CA -0.973 51.058 52.037 -0.010 0.000 0.696 96 A CB 1.919 20.917 19.000 -0.003 0.000 1.278 96 A HN 0.629 nan 8.150 nan 0.000 0.405 97 R N 1.659 122.147 120.500 -0.020 0.000 2.312 97 R HA 0.305 4.645 4.340 -0.000 0.000 0.310 97 R C -1.061 175.227 176.300 -0.021 0.000 1.064 97 R CA -0.873 55.219 56.100 -0.013 0.000 0.983 97 R CB 1.295 31.584 30.300 -0.019 0.000 1.139 97 R HN 0.616 nan 8.270 nan 0.000 0.536 98 L N 4.057 125.279 121.223 -0.001 0.000 2.737 98 L HA -0.057 4.283 4.340 -0.000 0.000 0.275 98 L C -0.275 176.586 176.870 -0.015 0.000 1.179 98 L CA 0.826 55.666 54.840 -0.000 0.000 0.970 98 L CB 0.500 42.580 42.059 0.036 0.000 1.268 98 L HN 0.335 nan 8.230 nan 0.000 0.485 99 V N 7.659 127.549 119.914 -0.040 0.000 2.218 99 V HA 0.571 4.691 4.120 -0.000 0.000 0.261 99 V C 1.112 177.187 176.094 -0.031 0.000 1.142 99 V CA 0.445 62.722 62.300 -0.038 0.000 0.965 99 V CB -0.542 31.249 31.823 -0.055 0.000 1.190 99 V HN 1.165 nan 8.190 nan 0.000 0.478 100 G N 5.295 114.088 108.800 -0.011 0.000 2.543 100 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.286 100 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 100 G C 0.781 175.687 174.900 0.011 0.000 1.153 100 G CA 0.604 45.703 45.100 -0.002 0.000 0.968 100 G HN 0.536 nan 8.290 nan 0.000 0.544 101 R N 1.303 121.808 120.500 0.007 0.000 2.300 101 R HA 0.584 4.924 4.340 -0.000 0.000 0.199 101 R C 1.104 177.412 176.300 0.014 0.000 0.920 101 R CA 0.863 56.984 56.100 0.034 0.000 1.046 101 R CB 0.270 30.589 30.300 0.032 0.000 0.984 101 R HN 0.826 nan 8.270 nan 0.000 0.493 102 A N 0.781 123.557 122.820 -0.072 0.000 2.387 102 A HA 0.730 5.050 4.320 -0.000 0.000 0.303 102 A C -0.748 176.688 177.584 -0.245 0.000 1.145 102 A CA -0.870 51.029 52.037 -0.229 0.000 0.801 102 A CB 1.098 19.979 19.000 -0.199 0.000 1.342 102 A HN 0.194 nan 8.150 nan 0.000 0.440 103 L N -2.195 118.788 121.223 -0.400 0.000 2.283 103 L HA 0.894 5.234 4.340 -0.000 0.000 0.259 103 L C -0.432 176.305 176.870 -0.222 0.000 1.027 103 L CA -0.616 54.068 54.840 -0.260 0.000 0.828 103 L CB 2.129 44.048 42.059 -0.235 0.000 1.380 103 L HN 0.790 nan 8.230 nan 0.000 0.425 104 E N 2.915 123.024 120.200 -0.152 0.000 3.132 104 E HA 0.246 4.596 4.350 -0.000 0.000 0.241 104 E C -1.484 175.040 176.600 -0.127 0.000 1.196 104 E CA -0.699 55.615 56.400 -0.142 0.000 0.869 104 E CB 1.035 30.662 29.700 -0.121 0.000 1.387 104 E HN 0.648 nan 8.360 nan 0.000 0.393 105 L N 1.413 122.552 121.223 -0.139 0.000 2.326 105 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 105 L C 0.175 176.928 176.870 -0.194 0.000 1.092 105 L CA -0.380 54.381 54.840 -0.132 0.000 0.810 105 L CB 0.035 42.029 42.059 -0.109 0.000 1.153 105 L HN 0.328 nan 8.230 nan 0.000 0.439 106 T N -0.036 114.410 114.554 -0.179 0.000 2.859 106 T HA 0.739 5.089 4.350 -0.000 0.000 0.281 106 T C -0.024 174.465 174.700 -0.352 0.000 1.005 106 T CA -0.582 61.386 62.100 -0.220 0.000 1.025 106 T CB 1.727 70.526 68.868 -0.114 0.000 0.977 106 T HN 0.959 nan 8.240 nan 0.000 0.458 107 V N -0.467 119.151 119.914 -0.494 0.000 2.818 107 V HA 0.699 4.819 4.120 -0.000 0.000 0.256 107 V C 1.004 176.832 176.094 -0.444 0.000 0.925 107 V CA -0.312 61.411 62.300 -0.961 0.000 0.908 107 V CB -0.044 31.112 31.823 -1.112 0.000 1.052 107 V HN 1.522 nan 8.190 nan 0.000 0.498 108 G N 2.848 111.630 108.800 -0.031 0.000 2.674 108 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.236 108 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.236 108 G C -0.002 175.084 174.900 0.310 0.000 1.178 108 G CA 0.770 46.036 45.100 0.277 0.000 0.721 108 G HN 0.896 nan 8.290 nan 0.000 0.515 109 F N 2.575 122.504 119.950 -0.034 0.000 2.623 109 F HA 0.294 4.821 4.527 -0.000 0.000 0.383 109 F C 2.060 177.875 175.800 0.026 0.000 1.077 109 F CA 0.102 58.100 58.000 -0.002 0.000 1.268 109 F CB 0.724 39.713 39.000 -0.018 0.000 1.053 109 F HN 0.339 nan 8.300 nan 0.000 0.571 110 S N 0.825 116.639 115.700 0.190 0.000 2.595 110 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 110 S C 0.201 174.933 174.600 0.220 0.000 0.974 110 S CA 0.645 58.935 58.200 0.150 0.000 0.942 110 S CB -0.800 62.452 63.200 0.087 0.000 0.766 110 S HN 0.696 nan 8.310 nan 0.000 0.536 111 H N 1.897 121.040 119.070 0.121 0.000 3.108 111 H HA 0.443 4.999 4.556 -0.000 0.000 0.329 111 H C -2.784 172.592 175.328 0.080 0.000 0.978 111 H CA -1.639 54.460 56.048 0.085 0.000 1.413 111 H CB 1.400 31.206 29.762 0.073 0.000 1.670 111 H HN 0.017 nan 8.280 nan 0.000 0.512 112 P HA -0.066 nan 4.420 nan 0.000 0.267 112 P C -0.555 176.620 177.300 -0.209 0.000 1.195 112 P CA -0.007 62.965 63.100 -0.214 0.000 0.773 112 P CB 1.007 32.569 31.700 -0.230 0.000 0.837 113 V N 3.294 123.094 119.914 -0.190 0.000 2.370 113 V HA 0.120 4.240 4.120 -0.000 0.000 0.279 113 V C 0.517 176.519 176.094 -0.152 0.000 1.029 113 V CA -0.593 61.610 62.300 -0.160 0.000 0.870 113 V CB 1.638 33.323 31.823 -0.230 0.000 0.984 113 V HN 0.261 nan 8.190 nan 0.000 0.451 114 V N 6.385 126.228 119.914 -0.118 0.000 2.304 114 V HA 0.241 4.361 4.120 -0.000 0.000 0.269 114 V C 0.143 176.156 176.094 -0.135 0.000 1.036 114 V CA -0.452 61.773 62.300 -0.125 0.000 0.840 114 V CB 1.475 33.243 31.823 -0.091 0.000 1.036 114 V HN 0.628 nan 8.190 nan 0.000 0.466 115 V N 5.281 125.075 119.914 -0.200 0.000 2.389 115 V HA 0.150 4.270 4.120 -0.000 0.000 0.264 115 V C 0.797 176.742 176.094 -0.248 0.000 1.049 115 V CA -0.298 61.864 62.300 -0.230 0.000 0.932 115 V CB 0.979 32.600 31.823 -0.337 0.000 1.011 115 V HN 0.957 nan 8.190 nan 0.000 0.475 116 E N 8.140 128.253 120.200 -0.145 0.000 2.534 116 E HA -0.016 4.334 4.350 -0.000 0.000 0.264 116 E C -2.183 174.342 176.600 -0.124 0.000 0.981 116 E CA -1.004 55.331 56.400 -0.108 0.000 0.948 116 E CB 0.785 30.453 29.700 -0.053 0.000 0.934 116 E HN 0.447 nan 8.360 nan 0.000 0.459 117 P HA 0.235 nan 4.420 nan 0.000 0.291 117 P C -2.529 174.783 177.300 0.020 0.000 1.340 117 P CA -1.524 61.554 63.100 -0.037 0.000 0.799 117 P CB 0.884 32.565 31.700 -0.032 0.000 0.917 118 P HA 0.205 nan 4.420 nan 0.000 0.275 118 P C -0.189 177.137 177.300 0.044 0.000 1.228 118 P CA -0.138 62.996 63.100 0.056 0.000 0.786 118 P CB 1.335 33.085 31.700 0.082 0.000 0.927 119 E N 0.436 120.649 120.200 0.022 0.000 2.313 119 E HA 0.356 4.706 4.350 -0.000 0.000 0.276 119 E C 1.001 177.601 176.600 0.000 0.000 1.031 119 E CA 0.213 56.619 56.400 0.010 0.000 0.857 119 E CB -0.162 29.540 29.700 0.003 0.000 1.040 119 E HN 0.768 nan 8.360 nan 0.000 0.408 120 G N 4.051 112.846 108.800 -0.009 0.000 2.225 120 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 120 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 120 G C 0.182 175.055 174.900 -0.044 0.000 0.988 120 G CA 0.313 45.395 45.100 -0.030 0.000 0.625 120 G HN 0.524 nan 8.290 nan 0.000 0.527 121 I N 1.633 122.194 120.570 -0.015 0.000 2.404 121 I HA 0.512 4.682 4.170 -0.000 0.000 0.293 121 I C -0.124 176.007 176.117 0.022 0.000 0.992 121 I CA -0.712 60.577 61.300 -0.018 0.000 1.149 121 I CB 2.168 40.175 38.000 0.011 0.000 1.315 121 I HN -0.017 nan 8.210 nan 0.000 0.446 122 T N 5.379 119.923 114.554 -0.017 0.000 2.797 122 T HA 0.472 4.822 4.350 -0.000 0.000 0.279 122 T C -0.653 174.049 174.700 0.004 0.000 0.991 122 T CA -0.326 61.793 62.100 0.033 0.000 0.979 122 T CB 0.911 69.787 68.868 0.014 0.000 0.943 122 T HN 0.134 nan 8.240 nan 0.000 0.444 123 F N 2.825 122.773 119.950 -0.004 0.000 2.404 123 F HA 0.356 4.883 4.527 -0.000 0.000 0.354 123 F C 0.733 176.535 175.800 0.004 0.000 1.122 123 F CA -0.556 57.441 58.000 -0.004 0.000 1.080 123 F CB 1.047 40.039 39.000 -0.013 0.000 1.131 123 F HN 0.360 nan 8.300 nan 0.000 0.471 124 E N 4.126 124.361 120.200 0.059 0.000 2.155 124 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 124 E C -1.034 175.610 176.600 0.074 0.000 0.886 124 E CA -0.511 55.927 56.400 0.063 0.000 0.752 124 E CB 2.390 32.100 29.700 0.017 0.000 1.133 124 E HN 0.208 nan 8.360 nan 0.000 0.414 125 V N 6.541 126.507 119.914 0.087 0.000 2.270 125 V HA 0.108 4.228 4.120 -0.000 0.000 0.263 125 V C -1.005 175.113 176.094 0.041 0.000 1.066 125 V CA -0.978 61.366 62.300 0.073 0.000 0.857 125 V CB 0.872 32.738 31.823 0.072 0.000 1.099 125 V HN 0.522 nan 8.190 nan 0.000 0.476 126 P HA 0.046 nan 4.420 nan 0.000 0.217 126 P C 0.324 177.634 177.300 0.017 0.000 1.151 126 P CA 1.105 64.215 63.100 0.016 0.000 0.828 126 P CB 1.086 32.790 31.700 0.007 0.000 0.788 127 E N -2.388 117.827 120.200 0.024 0.000 2.394 127 E HA 0.205 4.555 4.350 -0.000 0.000 0.266 127 E C -2.237 174.381 176.600 0.030 0.000 1.065 127 E CA -1.304 55.110 56.400 0.023 0.000 0.885 127 E CB 0.706 30.417 29.700 0.018 0.000 1.659 127 E HN -0.116 nan 8.360 nan 0.000 0.462 128 P HA -0.089 nan 4.420 nan 0.000 0.221 128 P C 1.046 178.376 177.300 0.049 0.000 1.155 128 P CA 1.569 64.691 63.100 0.036 0.000 0.812 128 P CB 0.334 32.054 31.700 0.034 0.000 0.801 129 T N -1.754 112.828 114.554 0.047 0.000 3.160 129 T HA -0.000 4.350 4.350 -0.000 0.000 0.210 129 T C 1.306 176.040 174.700 0.057 0.000 0.940 129 T CA -0.205 61.929 62.100 0.056 0.000 1.985 129 T CB -0.990 67.903 68.868 0.041 0.000 1.524 129 T HN -0.066 nan 8.240 nan 0.000 0.428 130 R N 0.876 121.401 120.500 0.041 0.000 2.619 130 R HA 0.308 4.648 4.340 -0.000 0.000 0.268 130 R C -1.456 174.866 176.300 0.036 0.000 0.990 130 R CA 0.166 56.288 56.100 0.036 0.000 1.092 130 R CB -0.182 30.129 30.300 0.018 0.000 0.935 130 R HN 0.418 nan 8.270 nan 0.000 0.415 131 V N 4.708 124.640 119.914 0.030 0.000 3.000 131 V HA 0.415 4.535 4.120 -0.000 0.000 0.300 131 V C -1.106 174.971 176.094 -0.029 0.000 1.251 131 V CA -0.880 61.434 62.300 0.023 0.000 0.972 131 V CB 2.245 34.110 31.823 0.070 0.000 1.065 131 V HN 0.964 nan 8.190 nan 0.000 0.431 132 R N 2.568 123.025 120.500 -0.072 0.000 2.744 132 R HA 0.890 5.230 4.340 -0.000 0.000 0.279 132 R C -1.925 174.204 176.300 -0.284 0.000 0.977 132 R CA -0.777 55.237 56.100 -0.144 0.000 0.906 132 R CB 2.154 32.400 30.300 -0.090 0.000 1.197 132 R HN 0.325 nan 8.270 nan 0.000 0.463 133 V N 1.841 121.541 119.914 -0.357 0.000 2.394 133 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 133 V C -0.257 175.687 176.094 -0.249 0.000 1.031 133 V CA -0.482 61.509 62.300 -0.514 0.000 0.881 133 V CB 1.623 33.113 31.823 -0.556 0.000 0.982 133 V HN 0.854 nan 8.190 nan 0.000 0.451 134 S N 2.826 118.414 115.700 -0.186 0.000 2.501 134 S HA 0.956 5.426 4.470 -0.000 0.000 0.301 134 S C 0.253 174.768 174.600 -0.143 0.000 1.096 134 S CA -0.272 57.904 58.200 -0.041 0.000 1.063 134 S CB 1.857 65.141 63.200 0.140 0.000 1.042 134 S HN 1.292 nan 8.310 nan 0.000 0.494 135 G N 0.806 109.465 108.800 -0.234 0.000 2.338 135 G HA2 0.437 4.397 3.960 -0.000 0.000 0.295 135 G HA3 0.437 4.397 3.960 -0.000 0.000 0.295 135 G C -2.101 172.630 174.900 -0.280 0.000 1.461 135 G CA -0.894 44.048 45.100 -0.263 0.000 0.817 135 G HN 0.534 nan 8.290 nan 0.000 0.556 136 I N 1.855 122.288 120.570 -0.229 0.000 2.307 136 I HA 0.680 4.850 4.170 -0.000 0.000 0.289 136 I C 0.335 176.392 176.117 -0.099 0.000 1.021 136 I CA -0.183 61.015 61.300 -0.170 0.000 1.224 136 I CB 1.317 39.225 38.000 -0.154 0.000 1.376 136 I HN 0.735 nan 8.210 nan 0.000 0.470 137 D N 3.911 124.267 120.400 -0.074 0.000 5.570 137 D HA -0.022 4.618 4.640 -0.000 0.000 0.354 137 D C 0.164 176.444 176.300 -0.035 0.000 1.917 137 D CA -0.027 53.944 54.000 -0.047 0.000 1.041 137 D CB 0.286 41.059 40.800 -0.044 0.000 1.718 137 D HN 0.428 nan 8.370 nan 0.000 0.689 138 K N -1.388 118.993 120.400 -0.030 0.000 2.712 138 K HA -0.107 4.213 4.320 -0.000 0.000 0.256 138 K C 1.132 177.724 176.600 -0.014 0.000 2.887 138 K CA 0.548 56.823 56.287 -0.020 0.000 1.499 138 K CB -0.788 31.706 32.500 -0.010 0.000 3.115 138 K HN 0.109 nan 8.250 nan 0.000 0.319 139 Q N 2.252 122.047 119.800 -0.009 0.000 2.325 139 Q HA -0.088 4.252 4.340 -0.000 0.000 0.211 139 Q C 1.265 177.262 176.000 -0.005 0.000 0.988 139 Q CA 1.901 57.702 55.803 -0.003 0.000 0.887 139 Q CB 0.102 28.838 28.738 -0.004 0.000 0.915 139 Q HN 0.261 nan 8.270 nan 0.000 0.440 140 K N -1.702 118.690 120.400 -0.014 0.000 2.141 140 K HA 0.062 4.382 4.320 -0.000 0.000 0.202 140 K C 1.919 178.506 176.600 -0.020 0.000 1.045 140 K CA 0.773 57.051 56.287 -0.015 0.000 0.971 140 K CB 0.038 32.523 32.500 -0.025 0.000 0.795 140 K HN 0.027 nan 8.250 nan 0.000 0.459 141 V N 0.909 120.800 119.914 -0.038 0.000 2.229 141 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 141 V C 2.301 178.368 176.094 -0.046 0.000 1.042 141 V CA 2.381 64.645 62.300 -0.059 0.000 1.000 141 V CB -0.729 31.052 31.823 -0.071 0.000 0.637 141 V HN 0.532 nan 8.190 nan 0.000 0.446 142 G N -1.438 107.347 108.800 -0.025 0.000 2.476 142 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 142 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 142 G C 1.519 176.429 174.900 0.017 0.000 1.164 142 G CA 0.909 46.009 45.100 0.000 0.000 0.768 142 G HN 0.426 nan 8.290 nan 0.000 0.560 143 Q N 0.225 120.034 119.800 0.016 0.000 2.297 143 Q HA -0.043 4.297 4.340 -0.000 0.000 0.208 143 Q C 2.029 178.048 176.000 0.032 0.000 0.981 143 Q CA 0.670 56.488 55.803 0.025 0.000 0.876 143 Q CB -0.290 28.459 28.738 0.019 0.000 0.921 143 Q HN 0.348 nan 8.270 nan 0.000 0.446 144 V N 0.672 120.599 119.914 0.021 0.000 3.189 144 V HA 0.154 4.274 4.120 -0.000 0.000 0.366 144 V C 1.144 177.247 176.094 0.015 0.000 1.313 144 V CA 0.705 63.029 62.300 0.039 0.000 1.302 144 V CB -0.118 31.731 31.823 0.044 0.000 1.260 144 V HN 0.251 nan 8.190 nan 0.000 0.484 145 A N -0.054 122.777 122.820 0.019 0.000 2.108 145 A HA 0.486 4.806 4.320 -0.000 0.000 0.206 145 A C 2.184 179.820 177.584 0.086 0.000 1.212 145 A CA 1.056 53.103 52.037 0.018 0.000 0.843 145 A CB 0.039 19.076 19.000 0.062 0.000 0.902 145 A HN 0.511 nan 8.150 nan 0.000 0.477 146 A N 1.209 124.074 122.820 0.076 0.000 1.854 146 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 146 A C 1.663 179.284 177.584 0.062 0.000 1.192 146 A CA 1.448 53.527 52.037 0.070 0.000 0.611 146 A CB -0.958 18.075 19.000 0.055 0.000 0.832 146 A HN 0.641 nan 8.150 nan 0.000 0.442 147 N N -0.468 118.270 118.700 0.064 0.000 2.405 147 N HA -0.171 4.569 4.740 -0.000 0.000 0.189 147 N C 0.978 176.530 175.510 0.070 0.000 1.021 147 N CA 1.152 54.241 53.050 0.066 0.000 0.891 147 N CB -0.105 38.441 38.487 0.097 0.000 0.955 147 N HN 0.389 nan 8.380 nan 0.000 0.443 148 I N 0.336 120.956 120.570 0.083 0.000 4.791 148 I HA -0.013 4.156 4.170 -0.000 0.000 0.235 148 I C 2.235 178.384 176.117 0.052 0.000 1.007 148 I CA 0.378 61.724 61.300 0.078 0.000 1.764 148 I CB -1.356 36.707 38.000 0.106 0.000 1.526 148 I HN -0.030 nan 8.210 nan 0.000 0.462 149 R N 2.716 123.267 120.500 0.085 0.000 2.228 149 R HA -0.193 4.147 4.340 -0.000 0.000 0.259 149 R C 1.760 178.083 176.300 0.039 0.000 1.183 149 R CA 2.154 58.305 56.100 0.084 0.000 1.002 149 R CB -1.122 29.283 30.300 0.174 0.000 0.879 149 R HN 0.342 nan 8.270 nan 0.000 0.467 150 A N 0.876 123.722 122.820 0.043 0.000 2.225 150 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 150 A C 1.840 179.440 177.584 0.026 0.000 1.164 150 A CA 1.144 53.203 52.037 0.037 0.000 0.710 150 A CB -0.383 18.643 19.000 0.042 0.000 0.780 150 A HN 0.369 nan 8.150 nan 0.000 0.473 151 I N -1.529 119.027 120.570 -0.022 0.000 2.339 151 I HA 0.092 4.262 4.170 -0.000 0.000 0.245 151 I C 1.028 177.095 176.117 -0.083 0.000 1.096 151 I CA 0.951 62.182 61.300 -0.115 0.000 1.408 151 I CB -0.914 36.948 38.000 -0.230 0.000 1.092 151 I HN 0.144 nan 8.210 nan 0.000 0.423 152 R N 1.255 121.724 120.500 -0.050 0.000 2.686 152 R HA 0.307 4.647 4.340 -0.000 0.000 0.283 152 R C 0.367 176.664 176.300 -0.005 0.000 0.978 152 R CA -0.699 55.407 56.100 0.009 0.000 0.897 152 R CB 1.764 32.064 30.300 0.001 0.000 1.192 152 R HN 0.002 nan 8.270 nan 0.000 0.457 153 K N 3.719 124.128 120.400 0.015 0.000 3.015 153 K HA 0.418 4.738 4.320 -0.000 0.000 0.340 153 K C -2.000 174.515 176.600 -0.141 0.000 1.002 153 K CA -0.417 55.846 56.287 -0.039 0.000 1.190 153 K CB -0.207 32.294 32.500 0.003 0.000 1.241 153 K HN 0.429 nan 8.250 nan 0.000 0.507 154 P HA 0.097 nan 4.420 nan 0.000 0.425 154 P C 0.688 177.964 177.300 -0.040 0.000 0.789 154 P CA 0.366 63.356 63.100 -0.182 0.000 1.985 154 P CB 0.138 31.725 31.700 -0.190 0.000 1.007 155 S N 0.262 115.906 115.700 -0.093 0.000 3.110 155 S HA 0.242 4.712 4.470 -0.000 0.000 0.253 155 S C 0.936 175.472 174.600 -0.106 0.000 1.074 155 S CA 0.074 58.130 58.200 -0.241 0.000 1.201 155 S CB -1.988 61.112 63.200 -0.168 0.000 0.889 155 S HN 0.332 nan 8.310 nan 0.000 0.490 156 A N 1.508 124.316 122.820 -0.020 0.000 3.004 156 A HA 0.248 4.568 4.320 -0.000 0.000 0.252 156 A C 0.225 177.879 177.584 0.118 0.000 1.802 156 A CA -0.432 51.638 52.037 0.054 0.000 1.424 156 A CB -1.131 17.916 19.000 0.078 0.000 1.005 156 A HN 0.639 nan 8.150 nan 0.000 0.631 157 Y N 0.825 121.036 120.300 -0.148 0.000 3.001 157 Y HA -0.284 4.266 4.550 -0.000 0.000 0.207 157 Y C 0.826 176.718 175.900 -0.013 0.000 1.231 157 Y CA 1.065 59.097 58.100 -0.113 0.000 1.024 157 Y CB -2.417 36.030 38.460 -0.022 0.000 1.267 157 Y HN 0.873 nan 8.280 nan 0.000 0.501 158 H N -1.756 117.383 119.070 0.114 0.000 2.774 158 H HA -0.253 4.303 4.556 -0.000 0.000 0.321 158 H C 1.315 176.708 175.328 0.109 0.000 1.092 158 H CA 1.305 57.421 56.048 0.113 0.000 1.130 158 H CB -0.292 29.488 29.762 0.030 0.000 1.014 158 H HN 0.466 nan 8.280 nan 0.000 0.783 159 E N -0.961 119.416 120.200 0.296 0.000 3.834 159 E HA -0.164 4.186 4.350 -0.000 0.000 0.170 159 E C 0.134 176.852 176.600 0.197 0.000 1.044 159 E CA 1.895 58.386 56.400 0.153 0.000 2.612 159 E CB -0.897 28.842 29.700 0.064 0.000 1.615 159 E HN 0.549 nan 8.360 nan 0.000 0.553 160 K N 1.369 121.853 120.400 0.140 0.000 2.218 160 K HA 0.397 4.717 4.320 -0.000 0.000 0.250 160 K C 1.056 177.873 176.600 0.362 0.000 1.024 160 K CA 0.964 57.346 56.287 0.158 0.000 0.842 160 K CB -0.649 31.957 32.500 0.177 0.000 1.041 160 K HN 0.796 nan 8.250 nan 0.000 0.522 161 G N -0.055 109.017 108.800 0.453 0.000 2.785 161 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.685 161 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.685 161 G C -0.038 175.023 174.900 0.269 0.000 1.480 161 G CA -0.150 45.095 45.100 0.241 0.000 0.915 161 G HN 0.668 nan 8.290 nan 0.000 0.576 162 I N -1.110 119.518 120.570 0.097 0.000 2.664 162 I HA 0.888 5.058 4.170 -0.000 0.000 0.308 162 I C -0.176 175.989 176.117 0.079 0.000 0.984 162 I CA -1.145 60.282 61.300 0.213 0.000 1.213 162 I CB 1.535 39.611 38.000 0.127 0.000 1.379 162 I HN 0.518 nan 8.210 nan 0.000 0.501 163 Y N 1.610 122.004 120.300 0.156 0.000 2.805 163 Y HA 0.463 5.013 4.550 -0.000 0.000 0.323 163 Y C -0.088 175.994 175.900 0.303 0.000 1.279 163 Y CA -0.667 57.557 58.100 0.206 0.000 1.103 163 Y CB 0.372 38.916 38.460 0.140 0.000 1.324 163 Y HN 0.393 nan 8.280 nan 0.000 0.498 164 Y N -0.187 120.240 120.300 0.212 0.000 2.612 164 Y HA 0.471 5.021 4.550 -0.000 0.000 0.230 164 Y C 1.532 177.484 175.900 0.087 0.000 0.993 164 Y CA 1.149 59.316 58.100 0.111 0.000 1.082 164 Y CB -0.619 37.890 38.460 0.081 0.000 1.037 164 Y HN 0.580 nan 8.280 nan 0.000 0.471 165 A N -1.396 121.598 122.820 0.290 0.000 2.692 165 A HA 0.400 4.720 4.320 -0.000 0.000 0.175 165 A C 1.129 178.784 177.584 0.118 0.000 1.537 165 A CA 0.472 52.594 52.037 0.142 0.000 1.134 165 A CB -0.944 18.115 19.000 0.098 0.000 1.419 165 A HN 0.464 nan 8.150 nan 0.000 0.514 166 G N 0.000 108.896 108.800 0.159 0.000 2.570 166 G HA2 0.468 4.428 3.960 -0.000 0.000 0.276 166 G HA3 0.468 4.428 3.960 -0.000 0.000 0.276 166 G C -0.307 174.632 174.900 0.065 0.000 1.346 166 G CA -0.206 44.948 45.100 0.090 0.000 1.034 166 G HN 0.361 nan 8.290 nan 0.000 0.512 167 E N 0.386 120.607 120.200 0.036 0.000 2.212 167 E HA 0.332 4.682 4.350 -0.000 0.000 0.268 167 E C -1.868 174.749 176.600 0.028 0.000 0.902 167 E CA -1.354 55.049 56.400 0.006 0.000 0.779 167 E CB 1.821 31.506 29.700 -0.025 0.000 1.172 167 E HN 0.414 nan 8.360 nan 0.000 0.409 168 P HA 0.156 nan 4.420 nan 0.000 0.274 168 P C -1.057 176.222 177.300 -0.035 0.000 1.256 168 P CA -0.447 62.687 63.100 0.058 0.000 0.795 168 P CB 0.921 32.597 31.700 -0.040 0.000 1.038 169 V N 2.822 122.808 119.914 0.119 0.000 2.524 169 V HA 0.180 4.300 4.120 -0.000 0.000 0.297 169 V C 1.747 178.080 176.094 0.398 0.000 1.035 169 V CA -0.853 61.516 62.300 0.115 0.000 0.867 169 V CB 1.425 33.310 31.823 0.104 0.000 1.004 169 V HN 0.724 nan 8.190 nan 0.000 0.426 170 R N 4.921 125.545 120.500 0.207 0.000 2.224 170 R HA -0.168 4.172 4.340 -0.000 0.000 0.255 170 R C 0.348 176.702 176.300 0.090 0.000 1.130 170 R CA 2.883 59.089 56.100 0.176 0.000 0.957 170 R CB -1.549 28.730 30.300 -0.034 0.000 0.907 170 R HN 1.648 nan 8.270 nan 0.000 0.446 171 L N 0.000 121.290 121.223 0.111 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502