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 2wdl_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 0.000 177.298 177.300 -0.004 0.000 1.155 12 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 12 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 13 K N 0.424 120.822 120.400 -0.004 0.000 1.566 13 K HA -0.090 4.230 4.320 -0.000 0.000 0.768 13 K C 0.946 177.544 176.600 -0.003 0.000 2.034 13 K CA 1.371 57.656 56.287 -0.004 0.000 1.183 13 K CB -1.437 31.060 32.500 -0.005 0.000 2.199 13 K HN 0.647 nan 8.250 nan 0.000 0.382 14 G N 1.190 109.989 108.800 -0.003 0.000 3.250 14 G HA2 0.230 4.190 3.960 -0.000 0.000 0.216 14 G HA3 0.230 4.190 3.960 -0.000 0.000 0.216 14 G C 0.493 175.393 174.900 0.000 0.000 1.091 14 G CA 0.678 45.777 45.100 -0.001 0.000 1.654 14 G HN 0.581 nan 8.290 nan 0.000 0.551 15 V N -3.534 116.380 119.914 -0.000 0.000 2.769 15 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 15 V C -0.288 175.805 176.094 -0.000 0.000 1.061 15 V CA -1.146 61.154 62.300 0.001 0.000 0.931 15 V CB 2.233 34.056 31.823 0.000 0.000 1.010 15 V HN -0.012 nan 8.190 nan 0.000 0.433 16 S N 2.357 118.057 115.700 0.000 0.000 2.530 16 S HA 0.594 5.064 4.470 -0.000 0.000 0.322 16 S C -0.455 174.144 174.600 -0.002 0.000 1.085 16 S CA -0.459 57.740 58.200 -0.001 0.000 1.096 16 S CB 1.431 64.631 63.200 -0.000 0.000 0.988 16 S HN 0.745 nan 8.310 nan 0.000 0.466 17 V N 5.668 125.579 119.914 -0.004 0.000 2.259 17 V HA 0.204 4.324 4.120 -0.000 0.000 0.267 17 V C 0.486 176.576 176.094 -0.007 0.000 1.051 17 V CA -0.513 61.783 62.300 -0.006 0.000 0.830 17 V CB 0.125 31.943 31.823 -0.008 0.000 1.080 17 V HN 0.836 nan 8.190 nan 0.000 0.467 18 E N 4.177 124.373 120.200 -0.006 0.000 2.312 18 E HA 0.584 4.934 4.350 -0.000 0.000 0.259 18 E C -1.035 175.560 176.600 -0.008 0.000 1.122 18 E CA -0.635 55.761 56.400 -0.006 0.000 0.922 18 E CB 2.264 31.962 29.700 -0.004 0.000 1.109 18 E HN 0.220 nan 8.360 nan 0.000 0.442 19 V N 0.485 120.395 119.914 -0.008 0.000 2.488 19 V HA 0.450 4.570 4.120 -0.000 0.000 0.293 19 V C -0.020 176.069 176.094 -0.008 0.000 1.027 19 V CA -0.632 61.662 62.300 -0.010 0.000 0.862 19 V CB 1.022 32.837 31.823 -0.012 0.000 1.008 19 V HN 0.916 nan 8.190 nan 0.000 0.428 20 A N 6.494 129.310 122.820 -0.008 0.000 2.257 20 A HA 0.794 5.114 4.320 -0.000 0.000 0.290 20 A C -1.488 176.091 177.584 -0.007 0.000 1.201 20 A CA -1.136 50.897 52.037 -0.006 0.000 0.863 20 A CB 0.077 19.075 19.000 -0.005 0.000 1.256 20 A HN 0.621 nan 8.150 nan 0.000 0.506 21 P HA -0.052 nan 4.420 nan 0.000 0.211 21 P C 1.083 178.378 177.300 -0.007 0.000 1.179 21 P CA 2.098 65.195 63.100 -0.006 0.000 0.910 21 P CB 0.072 31.770 31.700 -0.004 0.000 0.785 22 G N -2.042 106.754 108.800 -0.006 0.000 3.575 22 G HA2 0.111 4.071 3.960 -0.000 0.000 0.273 22 G HA3 0.111 4.071 3.960 -0.000 0.000 0.273 22 G C 0.415 175.311 174.900 -0.007 0.000 1.053 22 G CA -0.145 44.952 45.100 -0.006 0.000 0.803 22 G HN 0.030 nan 8.290 nan 0.000 0.528 23 R N -0.521 119.975 120.500 -0.008 0.000 2.950 23 R HA 0.729 5.069 4.340 -0.000 0.000 0.253 23 R C -0.997 175.297 176.300 -0.010 0.000 1.168 23 R CA -0.860 55.236 56.100 -0.007 0.000 1.014 23 R CB 1.512 31.809 30.300 -0.005 0.000 1.228 23 R HN 0.302 nan 8.270 nan 0.000 0.487 24 V N -1.115 118.793 119.914 -0.009 0.000 2.925 24 V HA 0.287 4.407 4.120 -0.000 0.000 0.252 24 V C -0.606 175.484 176.094 -0.007 0.000 0.913 24 V CA -1.381 60.913 62.300 -0.010 0.000 0.933 24 V CB 1.142 32.956 31.823 -0.015 0.000 1.039 24 V HN 0.488 nan 8.190 nan 0.000 0.507 25 K N 2.259 122.656 120.400 -0.005 0.000 2.412 25 K HA 0.469 4.789 4.320 -0.000 0.000 0.281 25 K C -0.226 176.373 176.600 -0.003 0.000 1.027 25 K CA -0.248 56.037 56.287 -0.003 0.000 0.989 25 K CB 2.016 34.515 32.500 -0.001 0.000 0.935 25 K HN 0.572 nan 8.250 nan 0.000 0.475 26 V N 4.796 124.710 119.914 -0.001 0.000 2.266 26 V HA 0.124 4.244 4.120 -0.000 0.000 0.271 26 V C 0.266 176.362 176.094 0.003 0.000 1.032 26 V CA -0.751 61.549 62.300 -0.000 0.000 0.806 26 V CB 0.501 32.324 31.823 -0.000 0.000 1.052 26 V HN 0.563 nan 8.190 nan 0.000 0.449 27 K N 2.778 123.180 120.400 0.003 0.000 2.237 27 K HA 0.727 5.047 4.320 -0.000 0.000 0.270 27 K C 0.438 177.042 176.600 0.007 0.000 1.015 27 K CA -0.083 56.208 56.287 0.005 0.000 0.949 27 K CB 1.809 34.311 32.500 0.004 0.000 0.976 27 K HN 0.796 nan 8.250 nan 0.000 0.472 28 G N 1.667 110.473 108.800 0.010 0.000 2.523 28 G HA2 0.220 4.180 3.960 -0.000 0.000 0.291 28 G HA3 0.220 4.180 3.960 -0.000 0.000 0.291 28 G C -2.630 172.279 174.900 0.015 0.000 1.450 28 G CA -0.951 44.155 45.100 0.011 0.000 0.790 28 G HN 0.227 nan 8.290 nan 0.000 0.496 29 P HA -0.155 nan 4.420 nan 0.000 0.214 29 P C 1.622 178.940 177.300 0.030 0.000 1.172 29 P CA 1.484 64.597 63.100 0.020 0.000 0.925 29 P CB 0.221 31.931 31.700 0.017 0.000 0.793 30 K N -0.627 119.798 120.400 0.042 0.000 2.585 30 K HA 0.141 4.461 4.320 -0.000 0.000 0.194 30 K C 1.298 177.924 176.600 0.044 0.000 1.037 30 K CA 1.036 57.359 56.287 0.060 0.000 0.964 30 K CB -0.804 31.752 32.500 0.093 0.000 0.787 30 K HN 0.407 nan 8.250 nan 0.000 0.488 31 G N 0.304 109.123 108.800 0.031 0.000 2.359 31 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.303 31 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.303 31 G C -1.772 173.139 174.900 0.018 0.000 1.293 31 G CA -0.832 44.282 45.100 0.023 0.000 0.964 31 G HN 0.046 nan 8.290 nan 0.000 0.531 32 E N -1.087 119.121 120.200 0.013 0.000 2.299 32 E HA 0.793 5.143 4.350 -0.000 0.000 0.265 32 E C -0.727 175.879 176.600 0.009 0.000 0.911 32 E CA -0.906 55.500 56.400 0.010 0.000 0.789 32 E CB 1.728 31.433 29.700 0.008 0.000 1.246 32 E HN 0.526 nan 8.360 nan 0.000 0.427 33 L N 1.428 122.655 121.223 0.007 0.000 2.376 33 L HA 0.501 4.841 4.340 -0.000 0.000 0.258 33 L C -0.652 176.219 176.870 0.002 0.000 1.013 33 L CA -0.935 53.908 54.840 0.005 0.000 0.822 33 L CB 2.204 44.266 42.059 0.005 0.000 1.388 33 L HN 0.465 nan 8.230 nan 0.000 0.413 34 E N 1.863 122.064 120.200 0.001 0.000 2.207 34 E HA 0.271 4.621 4.350 -0.000 0.000 0.250 34 E C -1.293 175.306 176.600 -0.002 0.000 0.890 34 E CA -0.378 56.022 56.400 -0.000 0.000 0.749 34 E CB 2.197 31.897 29.700 0.000 0.000 1.193 34 E HN 0.222 nan 8.360 nan 0.000 0.423 35 V N 6.125 126.037 119.914 -0.004 0.000 2.356 35 V HA 0.145 4.265 4.120 -0.000 0.000 0.258 35 V C -1.894 174.196 176.094 -0.007 0.000 1.065 35 V CA -1.493 60.804 62.300 -0.006 0.000 0.935 35 V CB 0.321 32.139 31.823 -0.009 0.000 1.061 35 V HN 0.392 nan 8.190 nan 0.000 0.484 36 P HA 0.116 nan 4.420 nan 0.000 0.265 36 P C -0.607 176.689 177.300 -0.006 0.000 1.222 36 P CA 0.299 63.397 63.100 -0.004 0.000 0.767 36 P CB 1.081 32.780 31.700 -0.001 0.000 0.801 37 V N 3.339 123.248 119.914 -0.009 0.000 2.495 37 V HA 0.201 4.321 4.120 -0.000 0.000 0.298 37 V C 0.939 177.027 176.094 -0.011 0.000 1.031 37 V CA -0.753 61.539 62.300 -0.014 0.000 0.871 37 V CB 1.603 33.411 31.823 -0.024 0.000 0.988 37 V HN 0.648 nan 8.190 nan 0.000 0.432 38 S N 5.679 121.375 115.700 -0.007 0.000 2.599 38 S HA 0.052 4.522 4.470 -0.000 0.000 0.303 38 S C -1.970 172.627 174.600 -0.005 0.000 1.267 38 S CA -0.306 57.895 58.200 0.001 0.000 1.055 38 S CB 0.413 63.619 63.200 0.011 0.000 0.790 38 S HN 0.631 nan 8.310 nan 0.000 0.500 39 P HA 0.216 nan 4.420 nan 0.000 0.238 39 P C -0.926 176.371 177.300 -0.006 0.000 1.714 39 P CA 0.245 63.343 63.100 -0.003 0.000 0.908 39 P CB -0.101 31.602 31.700 0.004 0.000 1.893 40 E N 1.712 121.901 120.200 -0.019 0.000 2.346 40 E HA 0.352 4.702 4.350 -0.000 0.000 0.239 40 E C -0.273 176.283 176.600 -0.074 0.000 0.943 40 E CA -0.704 55.669 56.400 -0.045 0.000 0.751 40 E CB 0.818 30.501 29.700 -0.028 0.000 1.241 40 E HN 0.070 nan 8.360 nan 0.000 0.423 41 M N 0.567 120.125 119.600 -0.070 0.000 3.984 41 M HA -0.192 4.288 4.480 -0.000 0.000 0.158 41 M C -0.295 175.976 176.300 -0.048 0.000 1.520 41 M CA 0.597 55.858 55.300 -0.064 0.000 1.077 41 M CB -1.257 31.294 32.600 -0.082 0.000 1.341 41 M HN 0.379 nan 8.290 nan 0.000 0.264 42 R N 0.514 120.993 120.500 -0.036 0.000 2.478 42 R HA 0.280 4.620 4.340 -0.000 0.000 0.281 42 R C 0.357 176.639 176.300 -0.030 0.000 0.939 42 R CA 0.641 56.724 56.100 -0.029 0.000 1.120 42 R CB 0.178 30.466 30.300 -0.020 0.000 0.885 42 R HN 0.682 nan 8.270 nan 0.000 0.415 43 V N 1.136 121.031 119.914 -0.032 0.000 2.567 43 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 43 V C -0.110 175.969 176.094 -0.025 0.000 1.047 43 V CA -0.829 61.452 62.300 -0.032 0.000 0.880 43 V CB 1.723 33.518 31.823 -0.047 0.000 1.009 43 V HN 0.466 nan 8.190 nan 0.000 0.429 44 V N 4.311 124.214 119.914 -0.019 0.000 4.862 44 V HA 0.418 4.538 4.120 -0.000 0.000 0.277 44 V C 0.903 176.989 176.094 -0.014 0.000 1.408 44 V CA -0.441 61.850 62.300 -0.015 0.000 0.789 44 V CB 1.537 33.353 31.823 -0.011 0.000 1.327 44 V HN 0.687 nan 8.190 nan 0.000 0.433 45 V N 1.996 121.903 119.914 -0.010 0.000 2.032 45 V HA -0.008 4.112 4.120 -0.000 0.000 0.233 45 V C 0.817 176.905 176.094 -0.009 0.000 1.578 45 V CA 0.288 62.583 62.300 -0.009 0.000 1.560 45 V CB -1.591 30.228 31.823 -0.007 0.000 1.556 45 V HN 0.692 nan 8.190 nan 0.000 0.496 46 E N 3.921 124.115 120.200 -0.011 0.000 3.299 46 E HA -0.062 4.288 4.350 -0.000 0.000 0.294 46 E C 0.798 177.394 176.600 -0.007 0.000 1.160 46 E CA 0.411 56.805 56.400 -0.010 0.000 1.241 46 E CB -0.538 29.154 29.700 -0.013 0.000 1.046 46 E HN 0.871 nan 8.360 nan 0.000 0.460 47 E N -0.506 119.691 120.200 -0.005 0.000 4.310 47 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 47 E C 0.615 177.212 176.600 -0.004 0.000 1.405 47 E CA 0.726 57.124 56.400 -0.004 0.000 2.225 47 E CB -1.311 28.387 29.700 -0.003 0.000 2.070 47 E HN 0.448 nan 8.360 nan 0.000 0.518 48 G N 0.080 108.878 108.800 -0.003 0.000 3.028 48 G HA2 0.276 4.236 3.960 -0.000 0.000 0.205 48 G HA3 0.276 4.236 3.960 -0.000 0.000 0.205 48 G C 0.716 175.614 174.900 -0.003 0.000 1.182 48 G CA 1.556 46.654 45.100 -0.003 0.000 0.860 48 G HN 0.948 nan 8.290 nan 0.000 0.507 49 V N -4.783 115.129 119.914 -0.004 0.000 3.583 49 V HA 0.610 4.730 4.120 -0.000 0.000 0.319 49 V C -1.240 174.850 176.094 -0.007 0.000 1.768 49 V CA -0.785 61.512 62.300 -0.005 0.000 0.917 49 V CB 1.410 33.231 31.823 -0.004 0.000 0.935 49 V HN 0.035 nan 8.190 nan 0.000 0.482 50 V N 1.046 120.955 119.914 -0.008 0.000 2.777 50 V HA 0.726 4.846 4.120 -0.000 0.000 0.306 50 V C -0.663 175.422 176.094 -0.014 0.000 1.112 50 V CA -0.503 61.789 62.300 -0.013 0.000 0.917 50 V CB 1.964 33.777 31.823 -0.017 0.000 1.018 50 V HN 0.972 nan 8.190 nan 0.000 0.426 51 R N 2.589 123.079 120.500 -0.016 0.000 2.873 51 R HA 0.905 5.245 4.340 -0.000 0.000 0.264 51 R C -1.388 174.889 176.300 -0.039 0.000 1.026 51 R CA -0.959 55.132 56.100 -0.015 0.000 1.002 51 R CB 2.552 32.852 30.300 0.000 0.000 1.174 51 R HN 0.402 nan 8.270 nan 0.000 0.488 52 V N 1.645 121.520 119.914 -0.064 0.000 2.482 52 V HA 0.268 4.388 4.120 -0.000 0.000 0.295 52 V C -0.935 175.078 176.094 -0.134 0.000 1.026 52 V CA -0.569 61.643 62.300 -0.146 0.000 0.856 52 V CB 1.732 33.405 31.823 -0.251 0.000 1.001 52 V HN 0.626 nan 8.190 nan 0.000 0.424 53 E N 4.682 124.848 120.200 -0.057 0.000 2.183 53 E HA 0.504 4.854 4.350 -0.000 0.000 0.271 53 E C -0.424 176.219 176.600 0.073 0.000 0.919 53 E CA -0.630 55.808 56.400 0.063 0.000 0.781 53 E CB 2.400 32.124 29.700 0.040 0.000 1.140 53 E HN 0.786 nan 8.360 nan 0.000 0.402 54 R N 2.233 122.871 120.500 0.230 0.000 2.674 54 R HA 0.553 4.893 4.340 -0.000 0.000 0.266 54 R C -1.884 174.409 176.300 -0.012 0.000 1.016 54 R CA -1.110 55.062 56.100 0.120 0.000 1.062 54 R CB 0.656 31.099 30.300 0.237 0.000 1.142 54 R HN 0.171 nan 8.270 nan 0.000 0.517 55 P HA 0.002 nan 4.420 nan 0.000 0.212 55 P C -0.125 177.176 177.300 0.001 0.000 1.163 55 P CA 0.494 63.535 63.100 -0.098 0.000 0.892 55 P CB 0.174 31.758 31.700 -0.193 0.000 0.766 56 S N -0.720 115.045 115.700 0.108 0.000 2.578 56 S HA 0.309 4.779 4.470 -0.000 0.000 0.301 56 S C 0.403 175.108 174.600 0.174 0.000 1.091 56 S CA -0.692 57.619 58.200 0.185 0.000 1.032 56 S CB 1.305 64.654 63.200 0.249 0.000 1.064 56 S HN -0.079 nan 8.310 nan 0.000 0.508 57 D N 1.080 121.529 120.400 0.081 0.000 2.338 57 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 57 D C -0.201 176.120 176.300 0.035 0.000 1.095 57 D CA 0.453 54.478 54.000 0.041 0.000 0.888 57 D CB 0.066 40.872 40.800 0.010 0.000 0.899 57 D HN 0.657 nan 8.370 nan 0.000 0.525 58 E N 0.730 120.958 120.200 0.047 0.000 2.344 58 E HA 0.072 4.422 4.350 -0.000 0.000 0.270 58 E C 1.219 177.797 176.600 -0.037 0.000 1.021 58 E CA -0.312 56.070 56.400 -0.030 0.000 0.887 58 E CB 1.384 31.018 29.700 -0.110 0.000 0.997 58 E HN -0.021 nan 8.360 nan 0.000 0.429 59 R N 3.363 123.841 120.500 -0.036 0.000 2.191 59 R HA -0.344 3.996 4.340 -0.000 0.000 0.248 59 R C 1.796 178.086 176.300 -0.017 0.000 1.127 59 R CA 2.391 58.478 56.100 -0.021 0.000 0.943 59 R CB -0.024 30.261 30.300 -0.025 0.000 0.891 59 R HN 0.529 nan 8.270 nan 0.000 0.439 60 R N -1.407 119.052 120.500 -0.068 0.000 2.133 60 R HA -0.231 4.109 4.340 -0.000 0.000 0.245 60 R C 2.343 178.668 176.300 0.041 0.000 1.137 60 R CA 2.370 58.437 56.100 -0.056 0.000 0.947 60 R CB -0.733 29.477 30.300 -0.150 0.000 0.865 60 R HN 0.607 nan 8.270 nan 0.000 0.437 61 H N 0.080 119.163 119.070 0.023 0.000 2.270 61 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 61 H C 2.236 177.597 175.328 0.055 0.000 1.077 61 H CA 1.235 57.307 56.048 0.039 0.000 1.294 61 H CB 0.071 29.853 29.762 0.034 0.000 1.371 61 H HN 0.139 nan 8.280 nan 0.000 0.491 62 K N 0.544 121.039 120.400 0.158 0.000 2.001 62 K HA -0.199 4.121 4.320 -0.000 0.000 0.223 62 K C 2.480 179.134 176.600 0.091 0.000 1.055 62 K CA 1.976 58.304 56.287 0.069 0.000 0.965 62 K CB -0.308 32.203 32.500 0.017 0.000 0.730 62 K HN 0.119 nan 8.250 nan 0.000 0.449 63 S N 1.299 117.040 115.700 0.069 0.000 2.407 63 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 63 S C 1.891 176.539 174.600 0.080 0.000 1.036 63 S CA 1.127 59.364 58.200 0.061 0.000 1.013 63 S CB -0.213 63.010 63.200 0.039 0.000 0.820 63 S HN 0.224 nan 8.310 nan 0.000 0.476 64 L N 0.315 121.601 121.223 0.105 0.000 2.068 64 L HA -0.013 4.327 4.340 -0.000 0.000 0.204 64 L C 1.538 178.475 176.870 0.111 0.000 1.076 64 L CA 0.748 55.645 54.840 0.095 0.000 0.753 64 L CB -0.354 41.767 42.059 0.105 0.000 0.910 64 L HN 0.417 nan 8.230 nan 0.000 0.439 65 H N -0.276 118.812 119.070 0.030 0.000 2.929 65 H HA 0.064 4.620 4.556 -0.000 0.000 0.358 65 H C 1.001 176.337 175.328 0.013 0.000 1.111 65 H CA 1.251 57.307 56.048 0.014 0.000 1.409 65 H CB 1.098 30.869 29.762 0.014 0.000 1.373 65 H HN 0.387 nan 8.280 nan 0.000 0.610 66 G N 3.389 112.331 108.800 0.237 0.000 2.900 66 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.223 66 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.223 66 G C 1.211 176.149 174.900 0.063 0.000 1.293 66 G CA 0.491 45.705 45.100 0.190 0.000 0.792 66 G HN 0.651 nan 8.290 nan 0.000 0.527 67 L N 1.933 123.188 121.223 0.052 0.000 2.456 67 L HA 0.289 4.629 4.340 -0.000 0.000 0.224 67 L C 2.301 179.170 176.870 -0.002 0.000 1.148 67 L CA 3.244 58.098 54.840 0.024 0.000 0.825 67 L CB -0.423 41.652 42.059 0.027 0.000 0.937 67 L HN 0.453 nan 8.230 nan 0.000 0.450 68 T N -2.460 112.077 114.554 -0.029 0.000 3.000 68 T HA 0.080 4.430 4.350 -0.000 0.000 0.248 68 T C 1.844 176.494 174.700 -0.083 0.000 1.034 68 T CA 0.098 62.159 62.100 -0.065 0.000 1.060 68 T CB -0.007 68.798 68.868 -0.104 0.000 0.983 68 T HN 0.180 nan 8.240 nan 0.000 0.482 69 R N 1.885 122.330 120.500 -0.091 0.000 2.261 69 R HA -0.064 4.276 4.340 -0.000 0.000 0.236 69 R C 1.330 177.617 176.300 -0.021 0.000 1.141 69 R CA 1.421 57.485 56.100 -0.060 0.000 1.001 69 R CB -0.131 30.191 30.300 0.036 0.000 0.866 69 R HN 0.607 nan 8.270 nan 0.000 0.468 70 T N -5.359 109.185 114.554 -0.016 0.000 2.572 70 T HA 0.259 4.609 4.350 -0.000 0.000 0.244 70 T C 0.668 175.360 174.700 -0.013 0.000 0.860 70 T CA -0.321 61.774 62.100 -0.007 0.000 1.125 70 T CB 0.577 69.447 68.868 0.003 0.000 1.491 70 T HN -0.052 nan 8.240 nan 0.000 0.532 71 L N -1.252 119.967 121.223 -0.006 0.000 4.596 71 L HA -0.209 4.131 4.340 -0.000 0.000 0.380 71 L C 1.325 178.190 176.870 -0.009 0.000 0.745 71 L CA 2.226 57.062 54.840 -0.007 0.000 2.543 71 L CB -1.705 40.349 42.059 -0.008 0.000 0.940 71 L HN 0.833 nan 8.230 nan 0.000 0.663 72 I N -2.013 118.548 120.570 -0.015 0.000 2.927 72 I HA 0.042 4.212 4.170 -0.000 0.000 0.268 72 I C 2.317 178.428 176.117 -0.011 0.000 1.153 72 I CA 0.809 62.100 61.300 -0.015 0.000 1.459 72 I CB -0.357 37.628 38.000 -0.025 0.000 1.149 72 I HN 0.366 nan 8.210 nan 0.000 0.443 73 A N 1.500 124.313 122.820 -0.011 0.000 1.940 73 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 73 A C 2.020 179.603 177.584 -0.002 0.000 1.176 73 A CA 1.849 53.882 52.037 -0.006 0.000 0.631 73 A CB -0.637 18.360 19.000 -0.004 0.000 0.814 73 A HN 0.442 nan 8.150 nan 0.000 0.446 74 N N 0.059 118.758 118.700 -0.001 0.000 2.300 74 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 74 N C 1.939 177.453 175.510 0.006 0.000 1.016 74 N CA 1.210 54.262 53.050 0.004 0.000 0.876 74 N CB -0.365 38.124 38.487 0.003 0.000 0.979 74 N HN 0.472 nan 8.380 nan 0.000 0.432 75 A N 1.253 124.074 122.820 0.002 0.000 1.898 75 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 75 A C 2.547 180.134 177.584 0.006 0.000 1.181 75 A CA 0.973 53.013 52.037 0.004 0.000 0.620 75 A CB -0.789 18.211 19.000 -0.000 0.000 0.819 75 A HN 0.055 nan 8.150 nan 0.000 0.442 76 V N 0.396 120.311 119.914 0.003 0.000 2.231 76 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 76 V C 2.485 178.584 176.094 0.007 0.000 1.054 76 V CA 2.612 64.913 62.300 0.003 0.000 1.015 76 V CB -0.659 31.163 31.823 -0.001 0.000 0.638 76 V HN 0.609 nan 8.190 nan 0.000 0.444 77 K N -0.009 120.396 120.400 0.008 0.000 2.211 77 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 77 K C 2.197 178.811 176.600 0.024 0.000 1.050 77 K CA 1.126 57.420 56.287 0.011 0.000 0.945 77 K CB -0.630 31.875 32.500 0.009 0.000 0.732 77 K HN 0.575 nan 8.250 nan 0.000 0.451 78 G N 1.499 110.315 108.800 0.026 0.000 2.469 78 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 78 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 78 G C 1.430 176.359 174.900 0.048 0.000 1.136 78 G CA 1.336 46.459 45.100 0.038 0.000 0.759 78 G HN 0.315 nan 8.290 nan 0.000 0.562 79 V N -2.072 117.862 119.914 0.034 0.000 3.577 79 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 79 V C 0.691 176.804 176.094 0.031 0.000 1.317 79 V CA 0.689 63.010 62.300 0.035 0.000 1.169 79 V CB 0.259 32.096 31.823 0.022 0.000 1.011 79 V HN 0.111 nan 8.190 nan 0.000 0.426 80 S N 1.084 116.800 115.700 0.027 0.000 2.794 80 S HA 0.451 4.921 4.470 -0.000 0.000 0.244 80 S C -0.407 174.187 174.600 -0.010 0.000 1.045 80 S CA -0.329 57.874 58.200 0.005 0.000 1.114 80 S CB -0.314 62.884 63.200 -0.004 0.000 1.085 80 S HN 0.772 nan 8.310 nan 0.000 0.488 81 E N 0.098 120.312 120.200 0.023 0.000 5.688 81 E HA -0.106 4.244 4.350 -0.000 0.000 0.186 81 E C 0.744 177.412 176.600 0.113 0.000 1.158 81 E CA 0.211 56.609 56.400 -0.003 0.000 1.304 81 E CB -1.397 28.184 29.700 -0.199 0.000 0.990 81 E HN 0.552 nan 8.360 nan 0.000 0.358 82 G N 0.645 109.585 108.800 0.234 0.000 2.551 82 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 82 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 82 G C 0.805 175.830 174.900 0.208 0.000 1.137 82 G CA 0.469 45.664 45.100 0.159 0.000 0.798 82 G HN 0.358 nan 8.290 nan 0.000 0.536 83 Y N 2.315 122.611 120.300 -0.007 0.000 1.330 83 Y HA -0.334 4.216 4.550 -0.000 0.000 0.086 83 Y C 2.294 178.190 175.900 -0.007 0.000 0.609 83 Y CA 1.236 59.332 58.100 -0.008 0.000 0.290 83 Y CB -1.445 37.014 38.460 -0.001 0.000 0.532 83 Y HN 0.624 nan 8.280 nan 0.000 0.804 84 S N -0.193 115.640 115.700 0.222 0.000 3.175 84 S HA -0.400 4.070 4.470 -0.000 0.000 0.637 84 S C 0.191 174.839 174.600 0.080 0.000 2.824 84 S CA 1.113 59.384 58.200 0.117 0.000 3.014 84 S CB -0.877 62.371 63.200 0.081 0.000 0.331 84 S HN 1.281 nan 8.310 nan 0.000 1.796 85 K N -0.160 120.287 120.400 0.078 0.000 5.261 85 K HA -0.148 4.172 4.320 -0.000 0.000 0.544 85 K C -0.779 175.865 176.600 0.073 0.000 1.225 85 K CA 1.100 57.436 56.287 0.083 0.000 1.394 85 K CB -1.692 30.827 32.500 0.031 0.000 1.786 85 K HN 0.974 nan 8.250 nan 0.000 0.389 86 E N 5.068 125.333 120.200 0.110 0.000 2.218 86 E HA 0.384 4.734 4.350 -0.000 0.000 0.263 86 E C -0.362 176.297 176.600 0.098 0.000 0.879 86 E CA -0.891 55.560 56.400 0.085 0.000 0.762 86 E CB 1.415 31.163 29.700 0.080 0.000 1.166 86 E HN 0.344 nan 8.360 nan 0.000 0.415 87 L N 2.220 123.470 121.223 0.044 0.000 2.332 87 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 87 L C 0.501 177.396 176.870 0.043 0.000 1.016 87 L CA -1.038 53.808 54.840 0.009 0.000 0.809 87 L CB 0.832 42.840 42.059 -0.085 0.000 1.280 87 L HN 0.382 nan 8.230 nan 0.000 0.447 88 L N 0.285 121.547 121.223 0.065 0.000 2.783 88 L HA 0.475 4.815 4.340 -0.000 0.000 0.205 88 L C 0.426 177.347 176.870 0.085 0.000 1.985 88 L CA 0.083 54.962 54.840 0.065 0.000 2.546 88 L CB 0.654 42.741 42.059 0.047 0.000 2.829 88 L HN 0.694 nan 8.230 nan 0.000 0.614 89 I N -3.021 117.603 120.570 0.090 0.000 2.777 89 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 89 I C -0.941 175.234 176.117 0.097 0.000 0.928 89 I CA -0.556 60.819 61.300 0.126 0.000 2.091 89 I CB -0.577 37.486 38.000 0.106 0.000 1.840 89 I HN 0.239 nan 8.210 nan 0.000 0.403 90 K N 2.241 122.629 120.400 -0.021 0.000 6.568 90 K HA 0.281 4.601 4.320 -0.000 0.000 0.743 90 K C -0.219 176.232 176.600 -0.247 0.000 1.943 90 K CA 1.133 57.343 56.287 -0.129 0.000 1.677 90 K CB -2.083 30.278 32.500 -0.233 0.000 1.940 90 K HN 1.316 nan 8.250 nan 0.000 0.318 91 G N 1.657 110.269 108.800 -0.313 0.000 2.617 91 G HA2 0.422 4.382 3.960 -0.000 0.000 0.305 91 G HA3 0.422 4.382 3.960 -0.000 0.000 0.305 91 G C 0.887 175.627 174.900 -0.266 0.000 1.436 91 G CA -0.732 43.938 45.100 -0.716 0.000 1.036 91 G HN 0.272 nan 8.290 nan 0.000 0.589 92 I N 0.678 121.123 120.570 -0.208 0.000 2.367 92 I HA -0.186 3.984 4.170 -0.000 0.000 0.256 92 I C 1.949 178.091 176.117 0.043 0.000 1.132 92 I CA 2.220 63.490 61.300 -0.050 0.000 1.397 92 I CB 0.139 38.124 38.000 -0.025 0.000 1.074 92 I HN 0.614 nan 8.210 nan 0.000 0.435 93 G N -1.391 107.511 108.800 0.170 0.000 5.021 93 G HA2 0.238 4.198 3.960 -0.000 0.000 0.254 93 G HA3 0.238 4.198 3.960 -0.000 0.000 0.254 93 G C -0.605 174.483 174.900 0.313 0.000 0.932 93 G CA -0.337 44.883 45.100 0.200 0.000 0.743 93 G HN -0.039 nan 8.290 nan 0.000 0.441 94 Y N 1.733 122.017 120.300 -0.028 0.000 2.323 94 Y HA 0.757 5.307 4.550 -0.000 0.000 0.331 94 Y C 0.896 176.784 175.900 -0.020 0.000 1.092 94 Y CA -1.628 56.451 58.100 -0.035 0.000 1.150 94 Y CB 1.178 39.615 38.460 -0.038 0.000 1.200 94 Y HN 0.457 nan 8.280 nan 0.000 0.472 95 R N 0.705 121.264 120.500 0.100 0.000 2.753 95 R HA 0.869 5.209 4.340 -0.000 0.000 0.272 95 R C -2.149 174.165 176.300 0.023 0.000 1.034 95 R CA -1.127 55.009 56.100 0.059 0.000 0.869 95 R CB 0.923 31.251 30.300 0.046 0.000 1.264 95 R HN 0.638 nan 8.270 nan 0.000 0.481 96 A N 1.872 124.708 122.820 0.026 0.000 2.343 96 A HA 0.604 4.923 4.320 -0.000 0.000 0.316 96 A C -0.005 177.584 177.584 0.007 0.000 1.104 96 A CA -0.882 51.163 52.037 0.013 0.000 0.768 96 A CB 1.536 20.553 19.000 0.029 0.000 1.213 96 A HN 0.809 nan 8.150 nan 0.000 0.456 97 R N 0.070 120.564 120.500 -0.009 0.000 0.815 97 R HA 0.529 4.869 4.340 -0.000 0.000 0.063 97 R C -0.918 175.369 176.300 -0.022 0.000 0.638 97 R CA 0.295 56.386 56.100 -0.015 0.000 2.117 97 R CB -0.057 30.227 30.300 -0.026 0.000 0.568 97 R HN 0.760 nan 8.270 nan 0.000 0.775 98 L N -0.176 121.020 121.223 -0.045 0.000 5.028 98 L HA 0.101 4.441 4.340 -0.000 0.000 0.238 98 L C -1.903 174.923 176.870 -0.073 0.000 1.136 98 L CA 0.056 54.857 54.840 -0.065 0.000 1.270 98 L CB 0.255 42.295 42.059 -0.030 0.000 1.798 98 L HN 0.056 nan 8.230 nan 0.000 0.615 99 V N 4.285 124.138 119.914 -0.101 0.000 2.427 99 V HA 0.935 5.055 4.120 -0.000 0.000 0.286 99 V C 1.248 177.280 176.094 -0.103 0.000 1.034 99 V CA 0.524 62.772 62.300 -0.087 0.000 0.893 99 V CB 0.963 32.736 31.823 -0.082 0.000 0.982 99 V HN 1.219 nan 8.190 nan 0.000 0.452 100 G N 4.499 113.255 108.800 -0.073 0.000 2.682 100 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 100 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 100 G C 0.468 175.321 174.900 -0.078 0.000 1.333 100 G CA 0.584 45.643 45.100 -0.068 0.000 0.904 100 G HN 0.843 nan 8.290 nan 0.000 0.569 101 R N 0.363 120.824 120.500 -0.064 0.000 2.346 101 R HA 0.438 4.778 4.340 -0.000 0.000 0.208 101 R C 1.146 177.375 176.300 -0.118 0.000 1.052 101 R CA 1.064 57.138 56.100 -0.044 0.000 1.116 101 R CB -0.830 29.468 30.300 -0.003 0.000 1.003 101 R HN 0.990 nan 8.270 nan 0.000 0.482 102 A N 0.046 122.720 122.820 -0.244 0.000 2.344 102 A HA 0.574 4.894 4.320 -0.000 0.000 0.307 102 A C -1.296 175.939 177.584 -0.581 0.000 1.151 102 A CA -0.798 50.905 52.037 -0.556 0.000 0.842 102 A CB 1.129 19.893 19.000 -0.393 0.000 1.350 102 A HN 0.293 nan 8.150 nan 0.000 0.459 103 L N -0.328 120.395 121.223 -0.832 0.000 2.333 103 L HA 0.765 5.105 4.340 -0.000 0.000 0.269 103 L C -0.434 176.293 176.870 -0.237 0.000 1.010 103 L CA -0.339 54.240 54.840 -0.435 0.000 0.818 103 L CB 1.731 43.599 42.059 -0.319 0.000 1.306 103 L HN 0.830 nan 8.230 nan 0.000 0.430 104 E N 5.191 125.318 120.200 -0.122 0.000 2.281 104 E HA 0.323 4.673 4.350 -0.000 0.000 0.266 104 E C -2.031 174.547 176.600 -0.037 0.000 0.893 104 E CA -0.757 55.599 56.400 -0.073 0.000 0.798 104 E CB 1.517 31.172 29.700 -0.075 0.000 1.245 104 E HN 0.594 nan 8.360 nan 0.000 0.410 105 L N 1.814 123.027 121.223 -0.017 0.000 2.342 105 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 105 L C -0.370 176.474 176.870 -0.043 0.000 1.008 105 L CA -0.685 54.144 54.840 -0.018 0.000 0.818 105 L CB 0.569 42.629 42.059 0.002 0.000 1.296 105 L HN 0.518 nan 8.230 nan 0.000 0.427 106 T N -0.255 114.248 114.554 -0.085 0.000 2.772 106 T HA 0.626 4.976 4.350 -0.000 0.000 0.288 106 T C 0.120 174.602 174.700 -0.363 0.000 0.994 106 T CA -0.500 61.511 62.100 -0.148 0.000 0.951 106 T CB 0.931 69.744 68.868 -0.092 0.000 0.933 106 T HN 0.906 nan 8.240 nan 0.000 0.447 107 V N 0.256 119.803 119.914 -0.612 0.000 2.468 107 V HA 0.778 4.898 4.120 -0.000 0.000 0.256 107 V C 1.156 176.331 176.094 -1.532 0.000 0.998 107 V CA -0.147 61.361 62.300 -1.319 0.000 1.114 107 V CB -0.366 30.923 31.823 -0.890 0.000 1.378 107 V HN 1.354 nan 8.190 nan 0.000 0.573 108 G N 1.018 109.209 108.800 -1.015 0.000 2.336 108 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.233 108 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.233 108 G C -0.088 174.683 174.900 -0.215 0.000 1.053 108 G CA 0.300 45.107 45.100 -0.489 0.000 0.625 108 G HN 0.585 nan 8.290 nan 0.000 0.511 109 F N 2.087 121.962 119.950 -0.124 0.000 2.535 109 F HA 0.420 4.947 4.527 -0.000 0.000 0.332 109 F C 2.123 177.897 175.800 -0.043 0.000 1.208 109 F CA 0.012 57.977 58.000 -0.058 0.000 1.330 109 F CB 0.444 39.420 39.000 -0.041 0.000 1.167 109 F HN 0.251 nan 8.300 nan 0.000 0.597 110 S N -1.292 114.513 115.700 0.175 0.000 2.428 110 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 110 S C 0.352 174.997 174.600 0.076 0.000 1.014 110 S CA 0.768 58.993 58.200 0.042 0.000 0.957 110 S CB -0.683 62.478 63.200 -0.064 0.000 0.784 110 S HN 0.678 nan 8.310 nan 0.000 0.499 111 H N 2.016 121.135 119.070 0.081 0.000 2.538 111 H HA 0.460 5.016 4.556 -0.000 0.000 0.353 111 H C -2.409 172.962 175.328 0.073 0.000 1.109 111 H CA -2.524 53.553 56.048 0.050 0.000 1.192 111 H CB 1.770 31.544 29.762 0.021 0.000 1.555 111 H HN 0.240 nan 8.280 nan 0.000 0.518 112 P HA -0.052 nan 4.420 nan 0.000 0.271 112 P C -0.675 176.655 177.300 0.051 0.000 1.238 112 P CA -0.209 62.922 63.100 0.051 0.000 0.794 112 P CB 1.092 32.786 31.700 -0.010 0.000 0.959 113 V N 1.467 121.405 119.914 0.040 0.000 2.326 113 V HA 0.116 4.236 4.120 -0.000 0.000 0.281 113 V C 0.562 176.651 176.094 -0.008 0.000 1.015 113 V CA -0.729 61.595 62.300 0.040 0.000 0.823 113 V CB 1.407 33.287 31.823 0.095 0.000 1.009 113 V HN 0.269 nan 8.190 nan 0.000 0.436 114 V N 5.378 125.272 119.914 -0.032 0.000 2.775 114 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 114 V C 0.141 176.203 176.094 -0.054 0.000 1.062 114 V CA -0.175 62.089 62.300 -0.061 0.000 1.063 114 V CB 1.753 33.536 31.823 -0.067 0.000 0.994 114 V HN 0.568 nan 8.190 nan 0.000 0.483 115 V N 3.481 123.335 119.914 -0.100 0.000 2.595 115 V HA 0.213 4.333 4.120 -0.000 0.000 0.269 115 V C 0.091 176.099 176.094 -0.144 0.000 0.982 115 V CA -0.573 61.679 62.300 -0.079 0.000 0.873 115 V CB 1.351 33.157 31.823 -0.028 0.000 1.051 115 V HN 0.983 nan 8.190 nan 0.000 0.466 116 E N 7.117 127.281 120.200 -0.060 0.000 2.502 116 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 116 E C -2.240 174.380 176.600 0.033 0.000 0.974 116 E CA -0.744 55.630 56.400 -0.043 0.000 0.936 116 E CB 1.270 30.968 29.700 -0.003 0.000 0.926 116 E HN 0.372 nan 8.360 nan 0.000 0.459 117 P HA 0.211 nan 4.420 nan 0.000 0.287 117 P C -2.539 174.884 177.300 0.206 0.000 1.307 117 P CA -1.637 61.636 63.100 0.287 0.000 0.777 117 P CB 0.599 32.406 31.700 0.178 0.000 0.883 118 P HA 0.016 nan 4.420 nan 0.000 0.266 118 P C 0.280 177.619 177.300 0.066 0.000 1.215 118 P CA 0.181 63.338 63.100 0.095 0.000 0.763 118 P CB 0.572 32.309 31.700 0.061 0.000 0.806 119 E N 2.973 123.200 120.200 0.046 0.000 2.918 119 E HA 0.015 4.365 4.350 -0.000 0.000 0.232 119 E C 0.881 177.493 176.600 0.020 0.000 1.073 119 E CA 0.885 57.304 56.400 0.031 0.000 0.949 119 E CB -1.116 28.597 29.700 0.022 0.000 0.937 119 E HN 0.833 nan 8.360 nan 0.000 0.536 120 G N 4.113 112.924 108.800 0.018 0.000 2.147 120 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.128 120 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.128 120 G C -0.101 174.788 174.900 -0.018 0.000 1.026 120 G CA -0.190 44.911 45.100 0.001 0.000 0.693 120 G HN 0.513 nan 8.290 nan 0.000 0.499 121 I N 0.199 120.765 120.570 -0.008 0.000 2.841 121 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 121 I C -0.688 175.436 176.117 0.013 0.000 1.304 121 I CA -0.789 60.478 61.300 -0.054 0.000 1.019 121 I CB 2.671 40.601 38.000 -0.117 0.000 1.282 121 I HN 0.021 nan 8.210 nan 0.000 0.432 122 T N 4.485 119.013 114.554 -0.044 0.000 2.886 122 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 122 T C -0.809 173.931 174.700 0.067 0.000 1.012 122 T CA -0.408 61.752 62.100 0.099 0.000 0.982 122 T CB 0.969 69.853 68.868 0.027 0.000 1.018 122 T HN 0.075 nan 8.240 nan 0.000 0.451 123 F N 2.139 122.059 119.950 -0.051 0.000 2.396 123 F HA 0.482 5.009 4.527 -0.000 0.000 0.343 123 F C 1.025 176.806 175.800 -0.032 0.000 1.104 123 F CA -0.968 57.010 58.000 -0.038 0.000 1.161 123 F CB 0.720 39.706 39.000 -0.023 0.000 1.146 123 F HN 0.287 nan 8.300 nan 0.000 0.522 124 E N 1.837 122.121 120.200 0.141 0.000 2.199 124 E HA 0.441 4.791 4.350 -0.000 0.000 0.269 124 E C -0.962 175.690 176.600 0.087 0.000 0.899 124 E CA -0.520 55.932 56.400 0.087 0.000 0.772 124 E CB 2.693 32.423 29.700 0.050 0.000 1.155 124 E HN 0.322 nan 8.360 nan 0.000 0.408 125 V N 4.373 124.329 119.914 0.068 0.000 2.446 125 V HA 0.153 4.273 4.120 -0.000 0.000 0.257 125 V C -1.873 174.247 176.094 0.043 0.000 1.036 125 V CA -0.999 61.335 62.300 0.056 0.000 1.196 125 V CB 0.675 32.526 31.823 0.047 0.000 1.446 125 V HN 0.446 nan 8.190 nan 0.000 0.558 126 P HA 0.241 nan 4.420 nan 0.000 0.261 126 P C 0.027 177.346 177.300 0.032 0.000 1.650 126 P CA 0.628 63.750 63.100 0.038 0.000 0.846 126 P CB 0.292 32.017 31.700 0.043 0.000 1.758 127 E N -0.442 119.775 120.200 0.029 0.000 2.633 127 E HA 0.002 4.352 4.350 -0.000 0.000 0.304 127 E C -2.681 173.935 176.600 0.026 0.000 1.242 127 E CA -0.800 55.614 56.400 0.024 0.000 1.177 127 E CB 0.224 29.938 29.700 0.023 0.000 1.182 127 E HN -0.038 nan 8.360 nan 0.000 0.394 128 P HA -0.027 nan 4.420 nan 0.000 0.239 128 P C 0.552 177.871 177.300 0.031 0.000 1.188 128 P CA 0.918 64.033 63.100 0.025 0.000 0.794 128 P CB 0.144 31.857 31.700 0.020 0.000 0.937 129 T N -2.660 111.911 114.554 0.028 0.000 3.313 129 T HA 0.420 4.769 4.350 -0.000 0.000 0.263 129 T C 0.133 174.849 174.700 0.027 0.000 0.983 129 T CA -0.630 61.488 62.100 0.029 0.000 0.963 129 T CB -0.055 68.821 68.868 0.014 0.000 1.141 129 T HN -0.061 nan 8.240 nan 0.000 0.526 130 R N 0.566 121.087 120.500 0.036 0.000 2.979 130 R HA 0.462 4.802 4.340 -0.000 0.000 0.245 130 R C -2.578 173.750 176.300 0.046 0.000 1.104 130 R CA -0.306 55.817 56.100 0.038 0.000 1.056 130 R CB 1.712 32.030 30.300 0.031 0.000 1.265 130 R HN 0.233 nan 8.270 nan 0.000 0.470 131 V N 4.581 124.525 119.914 0.050 0.000 2.932 131 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 131 V C -0.847 175.276 176.094 0.048 0.000 1.147 131 V CA -0.875 61.460 62.300 0.058 0.000 0.951 131 V CB 2.363 34.231 31.823 0.077 0.000 1.031 131 V HN 0.851 nan 8.190 nan 0.000 0.426 132 R N 2.614 123.140 120.500 0.044 0.000 2.795 132 R HA 0.953 5.293 4.340 -0.000 0.000 0.275 132 R C -2.002 174.280 176.300 -0.029 0.000 0.981 132 R CA -0.851 55.261 56.100 0.020 0.000 0.917 132 R CB 2.326 32.652 30.300 0.043 0.000 1.202 132 R HN 0.327 nan 8.270 nan 0.000 0.469 133 V N 1.402 121.258 119.914 -0.096 0.000 2.656 133 V HA 0.467 4.587 4.120 -0.000 0.000 0.307 133 V C -0.583 175.393 176.094 -0.195 0.000 1.051 133 V CA -0.603 61.563 62.300 -0.224 0.000 0.893 133 V CB 2.245 33.805 31.823 -0.438 0.000 0.999 133 V HN 0.939 nan 8.190 nan 0.000 0.426 134 S N 2.118 117.658 115.700 -0.266 0.000 2.621 134 S HA 0.974 5.444 4.470 -0.000 0.000 0.302 134 S C 0.142 174.571 174.600 -0.284 0.000 1.093 134 S CA -0.303 57.689 58.200 -0.348 0.000 1.017 134 S CB 1.990 64.694 63.200 -0.826 0.000 1.077 134 S HN 1.250 nan 8.310 nan 0.000 0.517 135 G N -0.250 108.429 108.800 -0.202 0.000 2.523 135 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 135 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 135 G C -0.039 174.846 174.900 -0.026 0.000 1.450 135 G CA -0.814 44.219 45.100 -0.112 0.000 0.790 135 G HN 0.571 nan 8.290 nan 0.000 0.496 136 I N -0.444 120.121 120.570 -0.009 0.000 2.270 136 I HA -0.003 4.167 4.170 -0.000 0.000 0.239 136 I C 2.295 178.423 176.117 0.018 0.000 1.080 136 I CA 0.646 61.960 61.300 0.023 0.000 1.383 136 I CB -0.205 37.806 38.000 0.018 0.000 1.097 136 I HN 0.624 nan 8.210 nan 0.000 0.420 137 D N 1.262 121.665 120.400 0.005 0.000 2.207 137 D HA -0.315 4.325 4.640 -0.000 0.000 0.262 137 D C 1.562 177.866 176.300 0.007 0.000 1.356 137 D CA 2.762 56.764 54.000 0.004 0.000 1.126 137 D CB 0.309 41.107 40.800 -0.003 0.000 1.921 137 D HN 0.217 nan 8.370 nan 0.000 0.634 138 K N -1.992 118.409 120.400 0.003 0.000 2.866 138 K HA -0.155 4.165 4.320 -0.000 0.000 0.277 138 K C 1.353 177.954 176.600 0.002 0.000 2.969 138 K CA 1.279 57.569 56.287 0.006 0.000 1.556 138 K CB -1.343 31.162 32.500 0.008 0.000 3.184 138 K HN 0.186 nan 8.250 nan 0.000 0.294 139 Q N 1.764 121.565 119.800 0.002 0.000 2.369 139 Q HA 0.104 4.444 4.340 -0.000 0.000 0.206 139 Q C 1.553 177.554 176.000 0.000 0.000 0.963 139 Q CA 1.958 57.763 55.803 0.003 0.000 0.894 139 Q CB -0.055 28.685 28.738 0.003 0.000 0.965 139 Q HN 0.445 nan 8.270 nan 0.000 0.475 140 K N -0.161 120.236 120.400 -0.005 0.000 2.365 140 K HA 0.009 4.329 4.320 -0.000 0.000 0.199 140 K C 1.377 177.961 176.600 -0.027 0.000 1.045 140 K CA 0.647 56.927 56.287 -0.012 0.000 0.962 140 K CB 0.187 32.680 32.500 -0.013 0.000 0.759 140 K HN 0.191 nan 8.250 nan 0.000 0.469 141 V N -0.181 119.717 119.914 -0.026 0.000 2.326 141 V HA -0.025 4.095 4.120 -0.000 0.000 0.238 141 V C 2.190 178.276 176.094 -0.014 0.000 1.038 141 V CA 1.850 64.124 62.300 -0.044 0.000 1.032 141 V CB -0.273 31.528 31.823 -0.036 0.000 0.675 141 V HN 0.549 nan 8.190 nan 0.000 0.467 142 G N -0.679 108.130 108.800 0.014 0.000 2.513 142 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.219 142 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.219 142 G C 1.454 176.386 174.900 0.054 0.000 1.160 142 G CA 1.572 46.701 45.100 0.047 0.000 0.767 142 G HN 0.505 nan 8.290 nan 0.000 0.571 143 Q N 0.445 120.261 119.800 0.027 0.000 2.014 143 Q HA -0.115 4.225 4.340 -0.000 0.000 0.207 143 Q C 2.652 178.665 176.000 0.022 0.000 0.993 143 Q CA 2.248 58.067 55.803 0.026 0.000 0.850 143 Q CB -0.891 27.855 28.738 0.014 0.000 0.916 143 Q HN 0.279 nan 8.270 nan 0.000 0.417 144 V N 0.899 120.809 119.914 -0.006 0.000 2.469 144 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 144 V C 2.283 178.359 176.094 -0.031 0.000 1.064 144 V CA 1.834 64.115 62.300 -0.030 0.000 1.066 144 V CB -1.353 30.406 31.823 -0.106 0.000 0.667 144 V HN 0.535 nan 8.190 nan 0.000 0.461 145 A N -0.160 122.653 122.820 -0.012 0.000 1.897 145 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 145 A C 2.455 180.044 177.584 0.008 0.000 1.181 145 A CA 1.663 53.698 52.037 -0.004 0.000 0.620 145 A CB -0.738 18.319 19.000 0.094 0.000 0.821 145 A HN 0.534 nan 8.150 nan 0.000 0.443 146 A N 0.710 123.586 122.820 0.094 0.000 1.873 146 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 146 A C 1.836 179.444 177.584 0.040 0.000 1.193 146 A CA 1.868 53.971 52.037 0.110 0.000 0.629 146 A CB -1.064 18.003 19.000 0.112 0.000 0.826 146 A HN 0.712 nan 8.150 nan 0.000 0.447 147 N N -0.665 118.056 118.700 0.035 0.000 2.519 147 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 147 N C 1.234 176.766 175.510 0.036 0.000 1.062 147 N CA 0.618 53.689 53.050 0.034 0.000 0.910 147 N CB -0.048 38.463 38.487 0.039 0.000 0.958 147 N HN 0.399 nan 8.380 nan 0.000 0.445 148 I N 0.634 121.214 120.570 0.016 0.000 2.522 148 I HA -0.096 4.074 4.170 -0.000 0.000 0.240 148 I C 2.385 178.494 176.117 -0.013 0.000 1.078 148 I CA 0.717 62.032 61.300 0.024 0.000 1.422 148 I CB -1.043 36.971 38.000 0.023 0.000 1.188 148 I HN 0.051 nan 8.210 nan 0.000 0.442 149 R N 1.758 122.199 120.500 -0.099 0.000 2.154 149 R HA -0.215 4.125 4.340 -0.000 0.000 0.248 149 R C 2.169 178.437 176.300 -0.054 0.000 1.155 149 R CA 1.832 57.846 56.100 -0.143 0.000 0.979 149 R CB -0.197 29.898 30.300 -0.341 0.000 0.869 149 R HN 0.333 nan 8.270 nan 0.000 0.452 150 A N 1.802 124.613 122.820 -0.015 0.000 1.873 150 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 150 A C 2.045 179.666 177.584 0.062 0.000 1.193 150 A CA 1.751 53.802 52.037 0.023 0.000 0.629 150 A CB -0.547 18.472 19.000 0.032 0.000 0.826 150 A HN 0.356 nan 8.150 nan 0.000 0.447 151 I N -1.168 119.452 120.570 0.084 0.000 2.121 151 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 151 I C 1.163 177.428 176.117 0.247 0.000 1.047 151 I CA 1.559 62.961 61.300 0.169 0.000 1.308 151 I CB -1.123 36.974 38.000 0.163 0.000 1.015 151 I HN 0.199 nan 8.210 nan 0.000 0.410 152 R N 1.955 122.530 120.500 0.126 0.000 2.564 152 R HA 0.116 4.456 4.340 -0.000 0.000 0.282 152 R C -0.184 176.140 176.300 0.040 0.000 1.573 152 R CA -0.694 55.463 56.100 0.096 0.000 1.588 152 R CB 0.813 31.122 30.300 0.015 0.000 1.154 152 R HN 0.308 nan 8.270 nan 0.000 0.606 153 K N 1.773 122.193 120.400 0.034 0.000 2.570 153 K HA -0.064 4.256 4.320 -0.000 0.000 0.274 153 K C -2.098 174.431 176.600 -0.120 0.000 0.967 153 K CA -0.083 56.183 56.287 -0.036 0.000 0.963 153 K CB -0.389 32.108 32.500 -0.004 0.000 0.883 153 K HN 0.142 nan 8.250 nan 0.000 0.519 154 P HA -0.071 nan 4.420 nan 0.000 0.341 154 P C 0.487 177.660 177.300 -0.212 0.000 1.407 154 P CA -0.176 62.633 63.100 -0.484 0.000 0.837 154 P CB -0.044 31.291 31.700 -0.607 0.000 2.024 155 S N -0.590 115.013 115.700 -0.162 0.000 3.303 155 S HA -0.191 4.279 4.470 -0.000 0.000 0.532 155 S C 0.395 174.979 174.600 -0.027 0.000 1.807 155 S CA 2.843 60.998 58.200 -0.075 0.000 3.583 155 S CB -1.749 61.387 63.200 -0.106 0.000 2.082 155 S HN 1.237 nan 8.310 nan 0.000 1.206 156 A N -2.213 120.591 122.820 -0.027 0.000 3.643 156 A HA 0.113 4.433 4.320 -0.000 0.000 0.249 156 A C 0.277 177.915 177.584 0.089 0.000 1.251 156 A CA 0.882 52.938 52.037 0.032 0.000 0.759 156 A CB -2.356 16.671 19.000 0.044 0.000 1.010 156 A HN 2.202 nan 8.150 nan 0.000 0.428 157 Y N 1.441 121.672 120.300 -0.116 0.000 2.933 157 Y HA -0.240 4.310 4.550 -0.000 0.000 0.217 157 Y C 0.866 176.772 175.900 0.011 0.000 1.119 157 Y CA 2.109 60.158 58.100 -0.086 0.000 0.949 157 Y CB -1.993 36.470 38.460 0.006 0.000 1.159 157 Y HN 1.297 nan 8.280 nan 0.000 0.511 158 H N -1.441 117.690 119.070 0.101 0.000 4.403 158 H HA -0.151 4.405 4.556 -0.000 0.000 0.255 158 H C 0.982 176.322 175.328 0.021 0.000 0.565 158 H CA 1.478 57.552 56.048 0.043 0.000 0.698 158 H CB -0.434 29.298 29.762 -0.049 0.000 1.053 158 H HN 0.535 nan 8.280 nan 0.000 0.299 159 E N 0.071 120.370 120.200 0.166 0.000 3.439 159 E HA -0.153 4.197 4.350 -0.000 0.000 0.211 159 E C -0.588 176.010 176.600 -0.002 0.000 1.055 159 E CA 1.406 57.821 56.400 0.025 0.000 2.179 159 E CB -1.005 28.680 29.700 -0.024 0.000 1.704 159 E HN 0.555 nan 8.360 nan 0.000 0.501 160 K N 2.049 122.391 120.400 -0.098 0.000 2.256 160 K HA 0.429 4.749 4.320 -0.000 0.000 0.255 160 K C 1.188 177.816 176.600 0.047 0.000 1.012 160 K CA 1.067 57.209 56.287 -0.242 0.000 0.841 160 K CB -0.576 31.804 32.500 -0.199 0.000 1.025 160 K HN 1.140 nan 8.250 nan 0.000 0.527 161 G N -0.808 108.038 108.800 0.077 0.000 2.409 161 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.421 161 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.421 161 G C -1.161 173.872 174.900 0.222 0.000 1.259 161 G CA -0.693 44.493 45.100 0.144 0.000 1.011 161 G HN 0.452 nan 8.290 nan 0.000 0.497 162 I N 0.466 121.083 120.570 0.078 0.000 2.548 162 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 162 I C -0.954 175.164 176.117 0.002 0.000 1.103 162 I CA -0.688 60.686 61.300 0.123 0.000 1.049 162 I CB 1.939 39.946 38.000 0.011 0.000 1.232 162 I HN 0.510 nan 8.210 nan 0.000 0.429 163 Y N 4.203 124.473 120.300 -0.050 0.000 2.650 163 Y HA 0.461 5.011 4.550 -0.000 0.000 0.331 163 Y C 0.093 175.957 175.900 -0.061 0.000 1.082 163 Y CA -0.686 57.402 58.100 -0.020 0.000 1.171 163 Y CB 0.746 39.233 38.460 0.046 0.000 1.326 163 Y HN 0.358 nan 8.280 nan 0.000 0.513 164 Y N -0.326 120.087 120.300 0.189 0.000 2.269 164 Y HA 0.413 4.963 4.550 -0.000 0.000 0.279 164 Y C 1.527 177.486 175.900 0.099 0.000 1.118 164 Y CA 1.296 59.461 58.100 0.109 0.000 1.145 164 Y CB -0.012 38.491 38.460 0.071 0.000 1.081 164 Y HN 0.590 nan 8.280 nan 0.000 0.501 165 A N -0.897 122.105 122.820 0.304 0.000 2.487 165 A HA 0.343 4.663 4.320 -0.000 0.000 0.192 165 A C 0.709 178.382 177.584 0.148 0.000 1.709 165 A CA 0.305 52.443 52.037 0.169 0.000 1.105 165 A CB -1.023 18.053 19.000 0.127 0.000 1.081 165 A HN 0.339 nan 8.150 nan 0.000 0.445 166 G N 0.104 109.026 108.800 0.204 0.000 2.537 166 G HA2 0.505 4.465 3.960 -0.000 0.000 0.273 166 G HA3 0.505 4.465 3.960 -0.000 0.000 0.273 166 G C -0.275 174.735 174.900 0.184 0.000 1.189 166 G CA -0.261 44.932 45.100 0.155 0.000 0.881 166 G HN 0.388 nan 8.290 nan 0.000 0.535 167 E N 0.637 120.921 120.200 0.141 0.000 2.248 167 E HA 0.311 4.661 4.350 -0.000 0.000 0.272 167 E C -1.490 175.227 176.600 0.196 0.000 1.008 167 E CA -1.246 55.242 56.400 0.145 0.000 0.856 167 E CB 1.105 30.857 29.700 0.087 0.000 1.120 167 E HN 0.441 nan 8.360 nan 0.000 0.397 168 P HA 0.137 nan 4.420 nan 0.000 0.293 168 P C -1.010 176.449 177.300 0.266 0.000 1.298 168 P CA -0.386 62.907 63.100 0.321 0.000 0.757 168 P CB 0.628 32.584 31.700 0.427 0.000 1.262 169 V N 0.979 121.089 119.914 0.327 0.000 2.567 169 V HA 0.183 4.303 4.120 -0.000 0.000 0.298 169 V C 1.612 177.913 176.094 0.345 0.000 1.047 169 V CA -0.815 61.624 62.300 0.230 0.000 0.880 169 V CB 1.435 33.318 31.823 0.101 0.000 1.009 169 V HN 0.665 nan 8.190 nan 0.000 0.429 170 R N 5.500 126.277 120.500 0.462 0.000 2.113 170 R HA 0.057 4.397 4.340 -0.000 0.000 0.231 170 R C 0.485 177.049 176.300 0.440 0.000 1.129 170 R CA 2.308 58.749 56.100 0.569 0.000 0.915 170 R CB -0.976 29.436 30.300 0.187 0.000 0.837 170 R HN 1.427 nan 8.270 nan 0.000 0.430 171 L N 0.000 121.439 121.223 0.360 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