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 1mba_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAAEADLA GKSWAPVFAN KNANGLDFLV ALFEKFPDSA NFFADFKGKS DATA SEQUENCE VADIKASPKL RDVSSRIFTR LNEFVNNAAN AGKMSAMLSQ FAKEHVGFGV DATA SEQUENCE GSAQFENVRS MFPGFVASVA APPAGADAAW TKLFGLIIDA LKAAGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.537 174.600 -0.105 0.000 1.055 1 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 1 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 2 L N 2.295 123.443 121.223 -0.126 0.000 2.358 2 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 2 L C 0.977 177.782 176.870 -0.109 0.000 1.032 2 L CA 0.007 54.767 54.840 -0.133 0.000 0.805 2 L CB 1.624 43.572 42.059 -0.185 0.000 1.253 2 L HN 1.047 nan 8.230 nan 0.000 0.452 3 S N 0.092 115.733 115.700 -0.099 0.000 2.645 3 S HA 0.489 4.959 4.470 -0.000 0.000 0.266 3 S C 1.115 175.662 174.600 -0.088 0.000 1.258 3 S CA -0.086 58.066 58.200 -0.080 0.000 0.990 3 S CB 0.977 64.138 63.200 -0.066 0.000 0.967 3 S HN 0.714 nan 8.310 nan 0.000 0.556 4 A N 1.392 124.169 122.820 -0.072 0.000 1.908 4 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 4 A C 2.406 179.947 177.584 -0.073 0.000 1.181 4 A CA 1.914 53.909 52.037 -0.070 0.000 0.627 4 A CB -1.749 17.219 19.000 -0.053 0.000 0.818 4 A HN 1.351 nan 8.150 nan 0.000 0.445 5 A N -0.222 122.559 122.820 -0.064 0.000 1.902 5 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 5 A C 1.929 179.464 177.584 -0.081 0.000 1.181 5 A CA 1.749 53.750 52.037 -0.061 0.000 0.623 5 A CB -0.558 18.413 19.000 -0.048 0.000 0.818 5 A HN 0.643 nan 8.150 nan 0.000 0.443 6 E N -0.313 119.828 120.200 -0.098 0.000 2.072 6 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 6 E C 2.315 178.801 176.600 -0.190 0.000 0.985 6 E CA 0.881 57.200 56.400 -0.134 0.000 0.801 6 E CB -0.290 29.326 29.700 -0.140 0.000 0.750 6 E HN 0.616 nan 8.360 nan 0.000 0.452 7 A N 1.739 124.451 122.820 -0.180 0.000 1.902 7 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 7 A C 1.713 179.188 177.584 -0.182 0.000 1.181 7 A CA 1.765 53.675 52.037 -0.212 0.000 0.623 7 A CB -0.398 18.497 19.000 -0.174 0.000 0.818 7 A HN 0.100 nan 8.150 nan 0.000 0.443 8 D N -0.246 120.082 120.400 -0.121 0.000 2.144 8 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 8 D C 1.754 178.011 176.300 -0.071 0.000 0.984 8 D CA 0.909 54.862 54.000 -0.079 0.000 0.834 8 D CB -0.237 40.532 40.800 -0.052 0.000 0.955 8 D HN 0.251 nan 8.370 nan 0.000 0.465 9 L N 0.888 122.054 121.223 -0.095 0.000 2.093 9 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 9 L C 2.435 179.241 176.870 -0.106 0.000 1.085 9 L CA 1.043 55.839 54.840 -0.074 0.000 0.755 9 L CB -1.344 40.669 42.059 -0.077 0.000 0.904 9 L HN -0.067 nan 8.230 nan 0.000 0.435 10 A N -0.496 122.154 122.820 -0.284 0.000 1.873 10 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 10 A C 2.436 179.937 177.584 -0.139 0.000 1.186 10 A CA 1.592 53.310 52.037 -0.530 0.000 0.616 10 A CB -1.264 17.161 19.000 -0.958 0.000 0.823 10 A HN 0.417 nan 8.150 nan 0.000 0.442 11 G N -0.473 108.270 108.800 -0.095 0.000 2.440 11 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 11 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 11 G C 1.692 176.695 174.900 0.172 0.000 1.154 11 G CA 1.253 46.394 45.100 0.069 0.000 0.767 11 G HN 0.548 nan 8.290 nan 0.000 0.552 12 K N 0.672 121.134 120.400 0.104 0.000 2.057 12 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 12 K C 3.010 179.713 176.600 0.171 0.000 1.049 12 K CA 1.626 57.979 56.287 0.111 0.000 0.931 12 K CB -0.112 32.427 32.500 0.066 0.000 0.714 12 K HN 0.472 nan 8.250 nan 0.000 0.440 13 S N -0.051 115.795 115.700 0.245 0.000 2.428 13 S HA -0.152 4.318 4.470 -0.000 0.000 0.230 13 S C 1.766 176.620 174.600 0.422 0.000 1.014 13 S CA 0.335 58.733 58.200 0.330 0.000 0.957 13 S CB -0.547 62.940 63.200 0.478 0.000 0.784 13 S HN 0.537 nan 8.310 nan 0.000 0.499 14 W N 2.302 123.782 121.300 0.300 0.000 2.453 14 W HA 0.078 4.739 4.660 0.000 0.000 0.289 14 W C 2.347 178.976 176.519 0.184 0.000 1.215 14 W CA 0.640 58.150 57.345 0.276 0.000 1.297 14 W CB -0.298 29.347 29.460 0.308 0.000 1.113 14 W HN 0.445 nan 8.180 nan 0.000 0.551 15 A N 2.046 124.968 122.820 0.171 0.000 1.881 15 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 15 A C -0.230 177.337 177.584 -0.030 0.000 1.215 15 A CA 2.563 54.631 52.037 0.051 0.000 0.648 15 A CB -2.305 16.755 19.000 0.100 0.000 0.832 15 A HN 0.241 nan 8.150 nan 0.000 0.455 16 P HA -0.094 nan 4.420 nan 0.000 0.216 16 P C 1.603 178.841 177.300 -0.103 0.000 1.150 16 P CA 1.465 64.538 63.100 -0.045 0.000 0.837 16 P CB -0.234 31.448 31.700 -0.030 0.000 0.786 17 V N -1.107 118.708 119.914 -0.165 0.000 2.270 17 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 17 V C 2.220 178.167 176.094 -0.245 0.000 1.043 17 V CA 1.556 63.725 62.300 -0.218 0.000 1.014 17 V CB -1.406 30.254 31.823 -0.271 0.000 0.645 17 V HN -0.029 nan 8.190 nan 0.000 0.447 18 F N 1.419 120.920 119.950 -0.749 0.000 2.333 18 F HA -0.036 4.492 4.527 0.000 0.000 0.300 18 F C 2.259 177.936 175.800 -0.205 0.000 1.083 18 F CA 0.594 58.239 58.000 -0.592 0.000 1.395 18 F CB -0.545 37.922 39.000 -0.888 0.000 1.056 18 F HN 0.072 nan 8.300 nan 0.000 0.529 19 A N 0.045 122.782 122.820 -0.138 0.000 1.948 19 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 19 A C 1.107 178.606 177.584 -0.143 0.000 1.177 19 A CA 1.982 53.952 52.037 -0.112 0.000 0.636 19 A CB -0.917 18.047 19.000 -0.060 0.000 0.815 19 A HN 0.544 nan 8.150 nan 0.000 0.449 20 N N -1.012 117.611 118.700 -0.128 0.000 2.990 20 N HA 0.195 4.935 4.740 -0.000 0.000 0.288 20 N C 0.677 176.129 175.510 -0.096 0.000 1.624 20 N CA -0.258 52.731 53.050 -0.103 0.000 0.961 20 N CB 0.946 39.395 38.487 -0.064 0.000 1.259 20 N HN 0.357 nan 8.380 nan 0.000 0.489 21 K N 1.231 121.520 120.400 -0.184 0.000 2.001 21 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 21 K C 1.014 177.553 176.600 -0.100 0.000 1.050 21 K CA 1.718 57.926 56.287 -0.131 0.000 0.934 21 K CB 0.004 32.277 32.500 -0.379 0.000 0.718 21 K HN 0.474 nan 8.250 nan 0.000 0.443 22 N N -0.259 118.380 118.700 -0.100 0.000 2.013 22 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 22 N C 1.924 177.374 175.510 -0.100 0.000 1.051 22 N CA 1.347 54.345 53.050 -0.087 0.000 0.851 22 N CB -0.225 38.226 38.487 -0.060 0.000 1.044 22 N HN 0.283 nan 8.380 nan 0.000 0.422 23 A N 1.227 124.003 122.820 -0.073 0.000 1.902 23 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 23 A C 1.849 179.407 177.584 -0.044 0.000 1.181 23 A CA 1.629 53.634 52.037 -0.054 0.000 0.623 23 A CB -0.794 18.184 19.000 -0.037 0.000 0.818 23 A HN 0.364 nan 8.150 nan 0.000 0.443 24 N N -0.464 118.222 118.700 -0.024 0.000 2.188 24 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 24 N C 1.832 177.251 175.510 -0.152 0.000 1.018 24 N CA 0.801 53.909 53.050 0.096 0.000 0.858 24 N CB -0.280 38.363 38.487 0.260 0.000 0.989 24 N HN 0.483 nan 8.380 nan 0.000 0.426 25 G N 1.082 109.449 108.800 -0.722 0.000 2.418 25 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 25 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 25 G C 1.381 176.005 174.900 -0.459 0.000 1.158 25 G CA 0.534 44.861 45.100 -1.288 0.000 0.771 25 G HN 0.051 nan 8.290 nan 0.000 0.545 26 L N 1.006 122.079 121.223 -0.250 0.000 2.027 26 L HA 0.007 4.346 4.340 -0.000 0.000 0.206 26 L C 2.395 179.177 176.870 -0.146 0.000 1.074 26 L CA 1.467 56.210 54.840 -0.162 0.000 0.745 26 L CB -0.610 41.384 42.059 -0.109 0.000 0.898 26 L HN 0.125 nan 8.230 nan 0.000 0.433 27 D N -1.274 119.093 120.400 -0.054 0.000 2.149 27 D HA -0.243 4.397 4.640 -0.000 0.000 0.198 27 D C 2.095 178.388 176.300 -0.011 0.000 0.990 27 D CA 1.078 55.104 54.000 0.042 0.000 0.839 27 D CB -0.036 40.892 40.800 0.212 0.000 0.948 27 D HN 0.293 nan 8.370 nan 0.000 0.460 28 F N 1.220 120.989 119.950 -0.301 0.000 2.113 28 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 28 F C 2.037 177.542 175.800 -0.493 0.000 1.103 28 F CA 0.745 58.304 58.000 -0.734 0.000 1.248 28 F CB -0.413 38.207 39.000 -0.634 0.000 0.999 28 F HN -0.133 nan 8.300 nan 0.000 0.475 29 L N 0.075 120.896 121.223 -0.669 0.000 2.046 29 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 29 L C 2.387 178.642 176.870 -1.025 0.000 1.077 29 L CA 1.468 55.735 54.840 -0.954 0.000 0.747 29 L CB -1.008 40.671 42.059 -0.634 0.000 0.896 29 L HN 0.097 nan 8.230 nan 0.000 0.432 30 V N -0.371 119.208 119.914 -0.558 0.000 2.295 30 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 30 V C 2.722 178.649 176.094 -0.278 0.000 1.049 30 V CA 1.612 63.715 62.300 -0.327 0.000 1.024 30 V CB -1.251 30.470 31.823 -0.171 0.000 0.648 30 V HN 0.558 nan 8.190 nan 0.000 0.447 31 A N -0.404 122.246 122.820 -0.283 0.000 1.972 31 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 31 A C 2.156 179.605 177.584 -0.226 0.000 1.169 31 A CA 2.059 53.986 52.037 -0.182 0.000 0.635 31 A CB -0.517 18.428 19.000 -0.091 0.000 0.810 31 A HN 0.465 nan 8.150 nan 0.000 0.446 32 L N -1.384 119.555 121.223 -0.473 0.000 2.027 32 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 32 L C 2.121 178.949 176.870 -0.070 0.000 1.074 32 L CA 1.919 56.542 54.840 -0.362 0.000 0.745 32 L CB -0.659 40.952 42.059 -0.747 0.000 0.898 32 L HN 0.334 nan 8.230 nan 0.000 0.433 33 F N 0.381 120.246 119.950 -0.142 0.000 2.171 33 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 33 F C 2.466 178.219 175.800 -0.077 0.000 1.090 33 F CA 1.215 59.160 58.000 -0.090 0.000 1.293 33 F CB -1.124 37.786 39.000 -0.150 0.000 1.013 33 F HN 0.236 nan 8.300 nan 0.000 0.486 34 E N 0.304 120.538 120.200 0.056 0.000 2.072 34 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 34 E C 2.018 178.567 176.600 -0.084 0.000 0.985 34 E CA 1.179 57.570 56.400 -0.015 0.000 0.801 34 E CB -0.187 29.486 29.700 -0.045 0.000 0.750 34 E HN 0.391 nan 8.360 nan 0.000 0.452 35 K N -0.183 120.131 120.400 -0.143 0.000 2.228 35 K HA 0.016 4.336 4.320 -0.000 0.000 0.202 35 K C 0.031 176.163 176.600 -0.780 0.000 1.051 35 K CA 0.620 56.643 56.287 -0.440 0.000 0.960 35 K CB 0.294 32.508 32.500 -0.477 0.000 0.743 35 K HN 0.011 nan 8.250 nan 0.000 0.458 36 F N 0.540 120.505 119.950 0.024 0.000 2.660 36 F HA 0.250 4.777 4.527 -0.000 0.000 0.352 36 F C -2.058 173.806 175.800 0.107 0.000 1.257 36 F CA -2.424 55.609 58.000 0.055 0.000 1.200 36 F CB 1.432 40.455 39.000 0.039 0.000 1.473 36 F HN -0.164 nan 8.300 nan 0.000 0.561 37 P HA -0.244 nan 4.420 nan 0.000 0.217 37 P C 1.347 178.717 177.300 0.117 0.000 1.151 37 P CA 1.811 64.975 63.100 0.108 0.000 0.849 37 P CB 0.165 31.886 31.700 0.034 0.000 0.787 38 D N 0.059 120.551 120.400 0.154 0.000 2.218 38 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 38 D C 1.635 178.076 176.300 0.235 0.000 0.976 38 D CA 1.648 55.728 54.000 0.134 0.000 0.853 38 D CB -1.019 39.873 40.800 0.154 0.000 0.939 38 D HN 0.280 nan 8.370 nan 0.000 0.481 39 S N 1.010 116.938 115.700 0.380 0.000 2.419 39 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 39 S C 2.262 177.223 174.600 0.602 0.000 1.019 39 S CA 1.066 59.612 58.200 0.576 0.000 0.982 39 S CB -0.567 62.936 63.200 0.505 0.000 0.789 39 S HN 0.429 nan 8.310 nan 0.000 0.490 40 A N 2.580 125.511 122.820 0.184 0.000 2.015 40 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 40 A C 2.035 179.684 177.584 0.108 0.000 1.163 40 A CA 1.395 53.327 52.037 -0.175 0.000 0.646 40 A CB -0.812 17.694 19.000 -0.823 0.000 0.806 40 A HN 0.532 nan 8.150 nan 0.000 0.448 41 N N -0.535 118.175 118.700 0.016 0.000 2.272 41 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 41 N C 0.996 176.402 175.510 -0.173 0.000 1.014 41 N CA 1.176 54.151 53.050 -0.125 0.000 0.870 41 N CB -0.565 37.755 38.487 -0.279 0.000 0.975 41 N HN 0.571 nan 8.380 nan 0.000 0.433 42 F N -0.553 119.432 119.950 0.059 0.000 2.456 42 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 42 F C 0.414 176.094 175.800 -0.200 0.000 1.104 42 F CA 0.141 58.094 58.000 -0.077 0.000 1.435 42 F CB -0.278 38.628 39.000 -0.158 0.000 1.078 42 F HN -0.156 nan 8.300 nan 0.000 0.546 43 F N -0.105 119.917 119.950 0.121 0.000 2.424 43 F HA 0.379 4.906 4.527 0.000 0.000 0.356 43 F C 1.302 177.011 175.800 -0.153 0.000 1.110 43 F CA -0.602 57.369 58.000 -0.048 0.000 1.161 43 F CB 0.776 39.758 39.000 -0.029 0.000 1.115 43 F HN -0.109 nan 8.300 nan 0.000 0.507 44 A N 2.494 125.283 122.820 -0.052 0.000 1.908 44 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 44 A C 1.945 179.459 177.584 -0.118 0.000 1.181 44 A CA 1.980 53.971 52.037 -0.077 0.000 0.627 44 A CB -0.419 18.529 19.000 -0.088 0.000 0.818 44 A HN 0.748 nan 8.150 nan 0.000 0.445 45 D N -1.303 118.935 120.400 -0.269 0.000 2.269 45 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 45 D C 0.938 177.080 176.300 -0.264 0.000 0.963 45 D CA 0.957 54.725 54.000 -0.387 0.000 0.864 45 D CB -0.174 40.221 40.800 -0.675 0.000 0.936 45 D HN 0.676 nan 8.370 nan 0.000 0.505 46 F N 0.280 120.230 119.950 -0.000 0.000 2.706 46 F HA 0.171 4.698 4.527 -0.000 0.000 0.313 46 F C 1.001 176.724 175.800 -0.129 0.000 1.096 46 F CA -0.864 57.069 58.000 -0.112 0.000 1.219 46 F CB 0.721 39.550 39.000 -0.287 0.000 1.051 46 F HN -0.376 nan 8.300 nan 0.000 0.568 47 K N 1.338 121.778 120.400 0.066 0.000 2.451 47 K HA 0.242 4.561 4.320 -0.000 0.000 0.280 47 K C 1.258 177.849 176.600 -0.015 0.000 1.020 47 K CA 1.171 57.459 56.287 0.002 0.000 1.008 47 K CB 0.445 32.933 32.500 -0.021 0.000 0.917 47 K HN 0.395 nan 8.250 nan 0.000 0.478 48 G N 3.271 112.048 108.800 -0.039 0.000 2.267 48 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 48 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 48 G C -0.191 174.687 174.900 -0.036 0.000 0.998 48 G CA 0.397 45.475 45.100 -0.036 0.000 0.620 48 G HN 0.615 nan 8.290 nan 0.000 0.529 49 K N 1.309 121.688 120.400 -0.036 0.000 2.154 49 K HA 0.543 4.863 4.320 -0.000 0.000 0.264 49 K C 0.991 177.546 176.600 -0.076 0.000 1.008 49 K CA 0.230 56.493 56.287 -0.040 0.000 0.937 49 K CB 1.139 33.628 32.500 -0.019 0.000 1.002 49 K HN 0.448 nan 8.250 nan 0.000 0.469 50 S N -0.092 115.570 115.700 -0.064 0.000 2.669 50 S HA 0.089 4.559 4.470 -0.000 0.000 0.270 50 S C 1.379 175.928 174.600 -0.084 0.000 1.225 50 S CA -0.921 57.239 58.200 -0.066 0.000 0.991 50 S CB 1.119 64.292 63.200 -0.045 0.000 0.987 50 S HN 0.306 nan 8.310 nan 0.000 0.552 51 V N 1.504 121.377 119.914 -0.068 0.000 2.332 51 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 51 V C 2.982 179.037 176.094 -0.065 0.000 1.055 51 V CA 2.317 64.581 62.300 -0.061 0.000 1.038 51 V CB -1.859 29.947 31.823 -0.028 0.000 0.651 51 V HN 1.000 nan 8.190 nan 0.000 0.450 52 A N -0.205 122.584 122.820 -0.052 0.000 1.902 52 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 52 A C 2.044 179.599 177.584 -0.048 0.000 1.181 52 A CA 1.979 53.989 52.037 -0.045 0.000 0.623 52 A CB -0.577 18.403 19.000 -0.033 0.000 0.818 52 A HN 0.546 nan 8.150 nan 0.000 0.443 53 D N -0.041 120.330 120.400 -0.049 0.000 2.117 53 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 53 D C 1.900 178.168 176.300 -0.055 0.000 0.987 53 D CA 1.220 55.197 54.000 -0.039 0.000 0.829 53 D CB -0.279 40.503 40.800 -0.030 0.000 0.961 53 D HN 0.528 nan 8.370 nan 0.000 0.460 54 I N 0.985 121.486 120.570 -0.115 0.000 2.179 54 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 54 I C 2.381 178.395 176.117 -0.172 0.000 1.088 54 I CA 1.119 62.281 61.300 -0.231 0.000 1.357 54 I CB -0.095 37.662 38.000 -0.406 0.000 1.051 54 I HN -0.104 nan 8.210 nan 0.000 0.409 55 K N 0.721 121.049 120.400 -0.120 0.000 2.103 55 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 55 K C 1.979 178.545 176.600 -0.056 0.000 1.048 55 K CA 1.637 57.872 56.287 -0.087 0.000 0.930 55 K CB -0.241 32.220 32.500 -0.065 0.000 0.716 55 K HN 0.343 nan 8.250 nan 0.000 0.444 56 A N 0.640 123.436 122.820 -0.041 0.000 2.208 56 A HA 0.021 4.341 4.320 -0.000 0.000 0.209 56 A C 0.916 178.500 177.584 -0.001 0.000 1.161 56 A CA 0.058 52.083 52.037 -0.019 0.000 0.782 56 A CB 0.062 19.052 19.000 -0.016 0.000 0.816 56 A HN 0.156 nan 8.150 nan 0.000 0.477 57 S N 0.642 116.346 115.700 0.006 0.000 2.528 57 S HA 0.333 4.803 4.470 -0.000 0.000 0.277 57 S C -1.326 173.310 174.600 0.061 0.000 1.297 57 S CA -1.231 57.002 58.200 0.054 0.000 1.052 57 S CB 0.755 64.028 63.200 0.121 0.000 0.917 57 S HN 0.236 nan 8.310 nan 0.000 0.492 58 P HA 0.046 nan 4.420 nan 0.000 0.233 58 P C 0.424 177.770 177.300 0.077 0.000 1.167 58 P CA 0.779 63.910 63.100 0.053 0.000 0.770 58 P CB 0.099 31.823 31.700 0.040 0.000 0.837 59 K N -0.847 119.626 120.400 0.123 0.000 2.361 59 K HA 0.045 4.365 4.320 -0.000 0.000 0.196 59 K C 1.809 178.546 176.600 0.229 0.000 1.039 59 K CA 0.054 56.432 56.287 0.152 0.000 1.001 59 K CB -0.439 32.154 32.500 0.156 0.000 0.795 59 K HN 0.049 nan 8.250 nan 0.000 0.495 60 L N 1.929 123.289 121.223 0.228 0.000 2.013 60 L HA -0.226 4.113 4.340 -0.000 0.000 0.212 60 L C 2.405 179.341 176.870 0.110 0.000 1.073 60 L CA 1.811 56.751 54.840 0.166 0.000 0.753 60 L CB -0.387 41.665 42.059 -0.011 0.000 0.890 60 L HN -0.008 nan 8.230 nan 0.000 0.432 61 R N -0.153 120.389 120.500 0.071 0.000 2.081 61 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 61 R C 2.080 178.427 176.300 0.079 0.000 1.131 61 R CA 1.828 57.956 56.100 0.048 0.000 0.960 61 R CB -0.850 29.467 30.300 0.029 0.000 0.856 61 R HN 0.470 nan 8.270 nan 0.000 0.436 62 D N -0.686 119.772 120.400 0.096 0.000 2.104 62 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 62 D C 1.814 178.196 176.300 0.136 0.000 0.994 62 D CA 1.831 55.893 54.000 0.103 0.000 0.830 62 D CB 0.053 40.905 40.800 0.086 0.000 0.959 62 D HN 0.134 nan 8.370 nan 0.000 0.452 63 V N 1.228 121.243 119.914 0.167 0.000 2.307 63 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 63 V C 2.690 178.917 176.094 0.222 0.000 1.045 63 V CA 1.951 64.380 62.300 0.216 0.000 1.024 63 V CB -0.805 31.185 31.823 0.278 0.000 0.651 63 V HN 0.240 nan 8.190 nan 0.000 0.449 64 S N 1.481 117.275 115.700 0.156 0.000 2.382 64 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 64 S C 2.189 176.874 174.600 0.141 0.000 1.027 64 S CA 1.812 60.075 58.200 0.105 0.000 0.991 64 S CB -0.714 62.465 63.200 -0.035 0.000 0.823 64 S HN 0.748 nan 8.310 nan 0.000 0.469 65 S N 2.407 118.190 115.700 0.138 0.000 2.368 65 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 65 S C 2.049 176.819 174.600 0.284 0.000 1.030 65 S CA 0.800 59.109 58.200 0.183 0.000 0.999 65 S CB -0.637 62.639 63.200 0.127 0.000 0.844 65 S HN 0.601 nan 8.310 nan 0.000 0.459 66 R N 0.731 121.388 120.500 0.261 0.000 2.096 66 R HA 0.135 4.475 4.340 -0.000 0.000 0.235 66 R C 2.339 178.864 176.300 0.376 0.000 1.127 66 R CA 1.649 57.921 56.100 0.286 0.000 0.968 66 R CB -0.607 29.837 30.300 0.240 0.000 0.861 66 R HN 0.470 nan 8.270 nan 0.000 0.440 67 I N -0.310 120.519 120.570 0.433 0.000 2.179 67 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 67 I C 1.946 178.435 176.117 0.620 0.000 1.088 67 I CA 1.490 63.112 61.300 0.537 0.000 1.357 67 I CB -0.232 38.116 38.000 0.580 0.000 1.051 67 I HN 0.120 nan 8.210 nan 0.000 0.409 68 F N 0.623 120.809 119.950 0.394 0.000 2.171 68 F HA -0.242 4.285 4.527 0.000 0.000 0.300 68 F C 2.700 178.833 175.800 0.554 0.000 1.090 68 F CA 1.260 59.576 58.000 0.527 0.000 1.293 68 F CB -0.275 39.052 39.000 0.546 0.000 1.013 68 F HN 0.027 nan 8.300 nan 0.000 0.486 69 T N -0.525 114.392 114.554 0.604 0.000 2.684 69 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 69 T C 1.866 176.729 174.700 0.271 0.000 1.036 69 T CA 1.521 63.887 62.100 0.442 0.000 1.148 69 T CB -0.279 68.792 68.868 0.338 0.000 0.863 69 T HN 0.064 nan 8.240 nan 0.000 0.436 70 R N 0.820 121.481 120.500 0.269 0.000 2.075 70 R HA 0.165 4.505 4.340 -0.000 0.000 0.232 70 R C 2.289 178.634 176.300 0.076 0.000 1.126 70 R CA 1.088 57.284 56.100 0.159 0.000 0.963 70 R CB -0.898 29.573 30.300 0.286 0.000 0.858 70 R HN 0.353 nan 8.270 nan 0.000 0.435 71 L N 0.857 122.156 121.223 0.126 0.000 2.079 71 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 71 L C 2.261 178.901 176.870 -0.383 0.000 1.081 71 L CA 1.795 56.565 54.840 -0.117 0.000 0.752 71 L CB -0.526 41.326 42.059 -0.346 0.000 0.896 71 L HN 0.505 nan 8.230 nan 0.000 0.433 72 N N -0.344 118.210 118.700 -0.242 0.000 2.166 72 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 72 N C 1.536 176.883 175.510 -0.271 0.000 1.019 72 N CA 1.077 53.930 53.050 -0.328 0.000 0.856 72 N CB 0.186 38.426 38.487 -0.411 0.000 0.993 72 N HN 0.316 nan 8.380 nan 0.000 0.426 73 E N 0.378 120.462 120.200 -0.193 0.000 2.106 73 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 73 E C 1.832 178.257 176.600 -0.292 0.000 0.984 73 E CA 0.700 56.966 56.400 -0.224 0.000 0.806 73 E CB -0.599 28.968 29.700 -0.222 0.000 0.750 73 E HN 0.467 nan 8.360 nan 0.000 0.458 74 F N 0.622 120.395 119.950 -0.295 0.000 2.134 74 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 74 F C 2.485 178.049 175.800 -0.394 0.000 1.097 74 F CA 0.766 58.551 58.000 -0.358 0.000 1.264 74 F CB -0.273 38.449 39.000 -0.463 0.000 1.001 74 F HN -0.135 nan 8.300 nan 0.000 0.479 75 V N 0.203 119.940 119.914 -0.295 0.000 2.287 75 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 75 V C 1.992 177.932 176.094 -0.258 0.000 1.053 75 V CA 2.010 64.075 62.300 -0.391 0.000 1.027 75 V CB -0.698 30.784 31.823 -0.568 0.000 0.646 75 V HN 0.340 nan 8.190 nan 0.000 0.447 76 N N 0.802 119.378 118.700 -0.206 0.000 2.166 76 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 76 N C 1.383 176.816 175.510 -0.129 0.000 1.019 76 N CA 1.274 54.240 53.050 -0.139 0.000 0.856 76 N CB -0.388 38.031 38.487 -0.115 0.000 0.993 76 N HN 0.491 nan 8.380 nan 0.000 0.426 77 N N 0.076 118.691 118.700 -0.143 0.000 2.230 77 N HA 0.191 4.931 4.740 -0.000 0.000 0.202 77 N C 1.073 176.514 175.510 -0.114 0.000 1.119 77 N CA 0.029 53.007 53.050 -0.121 0.000 0.851 77 N CB 0.394 38.801 38.487 -0.133 0.000 0.990 77 N HN 0.108 nan 8.380 nan 0.000 0.497 78 A N 0.927 123.663 122.820 -0.140 0.000 2.032 78 A HA -0.085 4.235 4.320 -0.000 0.000 0.221 78 A C 2.012 179.514 177.584 -0.137 0.000 1.165 78 A CA 1.869 53.813 52.037 -0.155 0.000 0.645 78 A CB -0.276 18.580 19.000 -0.240 0.000 0.807 78 A HN 0.273 nan 8.150 nan 0.000 0.453 79 A N -1.172 121.575 122.820 -0.122 0.000 2.307 79 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 79 A C 0.719 178.255 177.584 -0.079 0.000 1.228 79 A CA 0.122 52.098 52.037 -0.101 0.000 0.857 79 A CB -0.253 18.689 19.000 -0.098 0.000 0.897 79 A HN 0.361 nan 8.150 nan 0.000 0.495 80 N N 0.372 119.026 118.700 -0.076 0.000 2.706 80 N HA 0.443 5.183 4.740 -0.000 0.000 0.240 80 N C 0.860 176.335 175.510 -0.058 0.000 1.039 80 N CA 0.426 53.438 53.050 -0.063 0.000 0.888 80 N CB 1.164 39.614 38.487 -0.062 0.000 1.128 80 N HN 0.082 nan 8.380 nan 0.000 0.512 81 A N 2.643 125.431 122.820 -0.053 0.000 1.997 81 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 81 A C 1.900 179.461 177.584 -0.040 0.000 1.172 81 A CA 2.135 54.144 52.037 -0.047 0.000 0.645 81 A CB -0.843 18.131 19.000 -0.043 0.000 0.813 81 A HN 0.634 nan 8.150 nan 0.000 0.454 82 G N -0.650 108.127 108.800 -0.038 0.000 2.414 82 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 82 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 82 G C 1.692 176.570 174.900 -0.037 0.000 1.188 82 G CA 1.056 46.136 45.100 -0.034 0.000 0.783 82 G HN 0.558 nan 8.290 nan 0.000 0.537 83 K N -0.596 119.776 120.400 -0.046 0.000 2.097 83 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 83 K C 2.706 179.272 176.600 -0.057 0.000 1.049 83 K CA 0.989 57.242 56.287 -0.058 0.000 0.933 83 K CB -0.176 32.282 32.500 -0.071 0.000 0.717 83 K HN 0.164 nan 8.250 nan 0.000 0.442 84 M N 0.646 120.220 119.600 -0.044 0.000 2.080 84 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 84 M C 2.212 178.515 176.300 0.004 0.000 1.068 84 M CA 1.538 56.831 55.300 -0.012 0.000 1.109 84 M CB -0.984 31.602 32.600 -0.024 0.000 1.342 84 M HN 0.022 nan 8.290 nan 0.000 0.405 85 S N 1.034 116.726 115.700 -0.013 0.000 2.369 85 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 85 S C 2.067 176.670 174.600 0.005 0.000 1.043 85 S CA 1.850 60.046 58.200 -0.006 0.000 1.074 85 S CB -0.554 62.637 63.200 -0.014 0.000 0.962 85 S HN 0.601 nan 8.310 nan 0.000 0.433 86 A N 1.250 124.066 122.820 -0.006 0.000 1.858 86 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 86 A C 2.209 179.797 177.584 0.006 0.000 1.190 86 A CA 1.680 53.714 52.037 -0.005 0.000 0.617 86 A CB -0.670 18.317 19.000 -0.021 0.000 0.827 86 A HN 0.483 nan 8.150 nan 0.000 0.443 87 M N -0.631 118.955 119.600 -0.023 0.000 2.108 87 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 87 M C 2.170 178.548 176.300 0.131 0.000 1.066 87 M CA 1.439 56.707 55.300 -0.053 0.000 1.107 87 M CB -0.573 31.846 32.600 -0.302 0.000 1.356 87 M HN 0.385 nan 8.290 nan 0.000 0.406 88 L N -0.931 120.393 121.223 0.168 0.000 2.017 88 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 88 L C 2.646 179.618 176.870 0.171 0.000 1.073 88 L CA 1.117 56.071 54.840 0.191 0.000 0.745 88 L CB -0.767 41.336 42.059 0.073 0.000 0.894 88 L HN 0.242 nan 8.230 nan 0.000 0.432 89 S N -0.578 115.180 115.700 0.097 0.000 2.353 89 S HA -0.305 4.165 4.470 -0.000 0.000 0.222 89 S C 1.892 176.544 174.600 0.087 0.000 1.035 89 S CA 1.779 60.019 58.200 0.067 0.000 1.025 89 S CB -0.300 62.921 63.200 0.034 0.000 0.902 89 S HN 0.375 nan 8.310 nan 0.000 0.440 90 Q N 0.592 120.451 119.800 0.098 0.000 2.061 90 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 90 Q C 1.788 177.890 176.000 0.169 0.000 0.984 90 Q CA 1.703 57.565 55.803 0.098 0.000 0.846 90 Q CB -0.674 28.109 28.738 0.075 0.000 0.902 90 Q HN 0.482 nan 8.270 nan 0.000 0.421 91 F N 0.362 120.377 119.950 0.109 0.000 2.065 91 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 91 F C 2.047 177.959 175.800 0.187 0.000 1.112 91 F CA 1.935 60.058 58.000 0.204 0.000 1.212 91 F CB -0.914 38.243 39.000 0.262 0.000 0.975 91 F HN 0.187 nan 8.300 nan 0.000 0.476 92 A N 0.201 123.150 122.820 0.215 0.000 1.883 92 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 92 A C 2.232 179.812 177.584 -0.007 0.000 1.186 92 A CA 2.180 54.250 52.037 0.055 0.000 0.624 92 A CB -0.803 18.227 19.000 0.051 0.000 0.822 92 A HN 0.496 nan 8.150 nan 0.000 0.444 93 K N -0.289 120.107 120.400 -0.007 0.000 2.032 93 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 93 K C 2.022 178.536 176.600 -0.143 0.000 1.048 93 K CA 1.700 57.952 56.287 -0.059 0.000 0.927 93 K CB -0.261 32.212 32.500 -0.045 0.000 0.712 93 K HN 0.634 nan 8.250 nan 0.000 0.441 94 E N 0.118 120.228 120.200 -0.150 0.000 2.031 94 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 94 E C 2.116 178.442 176.600 -0.457 0.000 0.994 94 E CA 1.436 57.650 56.400 -0.310 0.000 0.800 94 E CB -0.227 29.360 29.700 -0.188 0.000 0.752 94 E HN 0.440 nan 8.360 nan 0.000 0.447 95 H N 0.142 119.072 119.070 -0.234 0.000 2.352 95 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 95 H C 2.198 177.487 175.328 -0.066 0.000 1.097 95 H CA 1.341 57.335 56.048 -0.090 0.000 1.311 95 H CB -0.228 29.420 29.762 -0.190 0.000 1.377 95 H HN -0.053 nan 8.280 nan 0.000 0.504 96 V N 0.083 119.981 119.914 -0.027 0.000 2.392 96 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 96 V C 2.605 178.647 176.094 -0.087 0.000 1.059 96 V CA 1.964 64.245 62.300 -0.032 0.000 1.051 96 V CB -1.043 30.760 31.823 -0.034 0.000 0.658 96 V HN 0.695 nan 8.190 nan 0.000 0.455 97 G N -0.926 107.732 108.800 -0.236 0.000 2.448 97 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 97 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 97 G C 1.198 175.934 174.900 -0.272 0.000 1.127 97 G CA 0.610 45.516 45.100 -0.324 0.000 0.766 97 G HN 0.529 nan 8.290 nan 0.000 0.552 98 F N 0.360 120.263 119.950 -0.077 0.000 2.765 98 F HA 0.350 4.877 4.527 0.000 0.000 0.302 98 F C 2.053 177.869 175.800 0.027 0.000 1.111 98 F CA -0.127 57.834 58.000 -0.064 0.000 1.359 98 F CB 0.200 39.106 39.000 -0.156 0.000 1.097 98 F HN 0.257 nan 8.300 nan 0.000 0.577 99 G N 0.163 109.065 108.800 0.171 0.000 2.157 99 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 99 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 99 G C -0.025 174.983 174.900 0.180 0.000 0.982 99 G CA 0.045 45.271 45.100 0.211 0.000 0.650 99 G HN 0.140 nan 8.290 nan 0.000 0.527 100 V N 0.773 120.708 119.914 0.035 0.000 2.498 100 V HA 0.745 4.865 4.120 -0.000 0.000 0.279 100 V C 1.089 177.186 176.094 0.004 0.000 1.048 100 V CA 0.373 62.564 62.300 -0.181 0.000 0.967 100 V CB 1.210 32.967 31.823 -0.110 0.000 0.988 100 V HN 0.784 nan 8.190 nan 0.000 0.473 101 G N 2.053 110.846 108.800 -0.012 0.000 3.140 101 G HA2 0.471 4.431 3.960 -0.000 0.000 0.271 101 G HA3 0.471 4.431 3.960 -0.000 0.000 0.271 101 G C 0.872 175.850 174.900 0.129 0.000 1.370 101 G CA 0.209 45.348 45.100 0.064 0.000 1.014 101 G HN 0.752 nan 8.290 nan 0.000 0.541 102 S N -0.831 114.929 115.700 0.100 0.000 2.400 102 S HA -0.091 4.379 4.470 -0.000 0.000 0.232 102 S C 2.459 177.120 174.600 0.101 0.000 1.025 102 S CA 1.776 60.045 58.200 0.116 0.000 0.993 102 S CB -0.478 62.757 63.200 0.057 0.000 0.808 102 S HN 1.134 nan 8.310 nan 0.000 0.478 103 A N 1.405 124.258 122.820 0.056 0.000 1.933 103 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 103 A C 2.286 179.841 177.584 -0.049 0.000 1.175 103 A CA 1.690 53.737 52.037 0.018 0.000 0.628 103 A CB -0.788 18.235 19.000 0.038 0.000 0.814 103 A HN 0.511 nan 8.150 nan 0.000 0.444 104 Q N -1.213 118.542 119.800 -0.075 0.000 2.167 104 Q HA -0.001 4.339 4.340 -0.000 0.000 0.202 104 Q C 1.530 177.284 176.000 -0.410 0.000 0.970 104 Q CA 1.368 57.019 55.803 -0.253 0.000 0.855 104 Q CB -0.484 28.026 28.738 -0.381 0.000 0.911 104 Q HN 0.748 nan 8.270 nan 0.000 0.438 105 F N 0.449 120.302 119.950 -0.162 0.000 2.367 105 F HA -0.034 4.492 4.527 -0.000 0.000 0.298 105 F C 1.870 177.536 175.800 -0.223 0.000 1.094 105 F CA 0.792 58.690 58.000 -0.170 0.000 1.409 105 F CB 0.080 39.036 39.000 -0.072 0.000 1.064 105 F HN 0.120 nan 8.300 nan 0.000 0.528 106 E N 0.221 120.390 120.200 -0.052 0.000 2.110 106 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 106 E C 1.654 178.115 176.600 -0.231 0.000 0.988 106 E CA 1.434 57.782 56.400 -0.086 0.000 0.804 106 E CB -0.374 29.305 29.700 -0.036 0.000 0.745 106 E HN 0.574 nan 8.360 nan 0.000 0.458 107 N N 0.184 118.630 118.700 -0.422 0.000 2.142 107 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 107 N C 1.902 176.994 175.510 -0.697 0.000 1.023 107 N CA 0.899 53.423 53.050 -0.877 0.000 0.852 107 N CB 0.066 37.679 38.487 -1.456 0.000 0.998 107 N HN -0.077 nan 8.380 nan 0.000 0.424 108 V N 1.539 121.118 119.914 -0.559 0.000 2.287 108 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 108 V C 2.393 178.206 176.094 -0.468 0.000 1.053 108 V CA 1.621 63.638 62.300 -0.471 0.000 1.027 108 V CB -0.568 30.898 31.823 -0.594 0.000 0.646 108 V HN 0.314 nan 8.190 nan 0.000 0.447 109 R N 0.081 120.268 120.500 -0.520 0.000 2.091 109 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 109 R C 2.439 178.717 176.300 -0.037 0.000 1.136 109 R CA 1.999 57.917 56.100 -0.304 0.000 0.959 109 R CB -0.298 29.955 30.300 -0.079 0.000 0.856 109 R HN 0.546 nan 8.270 nan 0.000 0.437 110 S N 0.595 116.271 115.700 -0.039 0.000 2.382 110 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 110 S C 1.748 176.437 174.600 0.149 0.000 1.027 110 S CA 1.460 59.706 58.200 0.078 0.000 0.991 110 S CB -0.121 63.147 63.200 0.113 0.000 0.823 110 S HN 0.451 nan 8.310 nan 0.000 0.469 111 M N 0.153 119.851 119.600 0.164 0.000 2.501 111 M HA 0.180 4.660 4.480 -0.000 0.000 0.261 111 M C 1.546 177.986 176.300 0.235 0.000 1.129 111 M CA 0.836 56.269 55.300 0.221 0.000 1.126 111 M CB -0.903 31.884 32.600 0.311 0.000 1.359 111 M HN 0.258 nan 8.290 nan 0.000 0.471 112 F N 2.684 122.677 119.950 0.072 0.000 2.043 112 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 112 F C -0.875 174.985 175.800 0.100 0.000 1.118 112 F CA 2.730 60.783 58.000 0.089 0.000 1.202 112 F CB -1.589 37.389 39.000 -0.036 0.000 0.965 112 F HN 0.195 nan 8.300 nan 0.000 0.482 113 P HA -0.145 nan 4.420 nan 0.000 0.216 113 P C 1.623 178.929 177.300 0.010 0.000 1.150 113 P CA 2.156 65.305 63.100 0.083 0.000 0.843 113 P CB -0.568 31.239 31.700 0.180 0.000 0.787 114 G N -1.142 107.689 108.800 0.053 0.000 2.408 114 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 114 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 114 G C 1.382 176.286 174.900 0.007 0.000 1.150 114 G CA 0.284 45.409 45.100 0.041 0.000 0.776 114 G HN 0.203 nan 8.290 nan 0.000 0.542 115 F N 1.413 121.285 119.950 -0.131 0.000 2.102 115 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 115 F C 2.635 178.306 175.800 -0.216 0.000 1.105 115 F CA 1.344 59.253 58.000 -0.152 0.000 1.239 115 F CB -0.423 38.484 39.000 -0.155 0.000 0.991 115 F HN -0.000 nan 8.300 nan 0.000 0.474 116 V N 0.836 120.457 119.914 -0.487 0.000 2.287 116 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 116 V C 2.805 178.726 176.094 -0.288 0.000 1.053 116 V CA 1.977 64.006 62.300 -0.452 0.000 1.027 116 V CB -1.635 29.996 31.823 -0.320 0.000 0.646 116 V HN 0.502 nan 8.190 nan 0.000 0.447 117 A N 0.501 123.217 122.820 -0.173 0.000 2.024 117 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 117 A C 2.472 179.977 177.584 -0.132 0.000 1.164 117 A CA 2.139 54.116 52.037 -0.100 0.000 0.643 117 A CB -0.691 18.283 19.000 -0.043 0.000 0.806 117 A HN 0.720 nan 8.150 nan 0.000 0.451 118 S N -1.023 114.556 115.700 -0.202 0.000 2.515 118 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 118 S C 1.492 175.966 174.600 -0.210 0.000 0.987 118 S CA 1.201 59.289 58.200 -0.186 0.000 0.936 118 S CB -0.242 62.843 63.200 -0.192 0.000 0.766 118 S HN 0.232 nan 8.310 nan 0.000 0.528 119 V N 0.610 120.363 119.914 -0.267 0.000 2.672 119 V HA 0.603 4.723 4.120 -0.000 0.000 0.242 119 V C 0.977 176.994 176.094 -0.128 0.000 1.059 119 V CA 0.887 63.056 62.300 -0.218 0.000 1.081 119 V CB -0.152 31.503 31.823 -0.280 0.000 0.752 119 V HN 0.773 nan 8.190 nan 0.000 0.472 120 A N -0.628 122.127 122.820 -0.108 0.000 2.582 120 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 120 A C -0.566 176.999 177.584 -0.033 0.000 1.059 120 A CA -0.023 51.980 52.037 -0.056 0.000 0.705 120 A CB 0.691 19.669 19.000 -0.036 0.000 1.279 120 A HN 0.661 nan 8.150 nan 0.000 0.404 121 A N 3.109 125.920 122.820 -0.014 0.000 2.548 121 A HA 0.571 4.891 4.320 -0.000 0.000 0.247 121 A C -1.997 175.606 177.584 0.031 0.000 1.067 121 A CA -0.374 51.667 52.037 0.007 0.000 0.757 121 A CB -0.813 18.193 19.000 0.010 0.000 0.996 121 A HN 0.552 nan 8.150 nan 0.000 0.504 122 P HA 0.442 nan 4.420 nan 0.000 0.279 122 P C -2.565 174.783 177.300 0.081 0.000 1.252 122 P CA -1.402 61.755 63.100 0.096 0.000 0.811 122 P CB -0.151 31.638 31.700 0.149 0.000 1.035 123 P HA 0.171 nan 4.420 nan 0.000 0.272 123 P C -0.473 176.862 177.300 0.059 0.000 1.230 123 P CA -0.287 62.847 63.100 0.058 0.000 0.788 123 P CB 0.170 31.900 31.700 0.049 0.000 0.949 124 A N 0.849 123.694 122.820 0.043 0.000 2.531 124 A HA 0.413 4.733 4.320 -0.000 0.000 0.236 124 A C 1.498 179.103 177.584 0.036 0.000 1.062 124 A CA 0.808 52.869 52.037 0.040 0.000 0.760 124 A CB -1.259 17.758 19.000 0.028 0.000 0.995 124 A HN 0.903 nan 8.150 nan 0.000 0.501 125 G N 0.767 109.592 108.800 0.041 0.000 2.320 125 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.242 125 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.242 125 G C 1.413 176.331 174.900 0.030 0.000 1.033 125 G CA 1.219 46.335 45.100 0.026 0.000 0.620 125 G HN 1.995 nan 8.290 nan 0.000 0.517 126 A N 0.545 123.401 122.820 0.061 0.000 1.908 126 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 126 A C 1.967 179.668 177.584 0.195 0.000 1.181 126 A CA 2.470 54.558 52.037 0.085 0.000 0.627 126 A CB -0.507 18.599 19.000 0.177 0.000 0.818 126 A HN 0.449 nan 8.150 nan 0.000 0.445 127 D N 0.124 120.669 120.400 0.242 0.000 2.104 127 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 127 D C 2.235 178.681 176.300 0.243 0.000 0.994 127 D CA 1.700 55.883 54.000 0.305 0.000 0.830 127 D CB -0.514 40.418 40.800 0.220 0.000 0.959 127 D HN 0.435 nan 8.370 nan 0.000 0.452 128 A N 0.868 123.766 122.820 0.130 0.000 1.972 128 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 128 A C 2.287 179.890 177.584 0.031 0.000 1.169 128 A CA 2.060 54.145 52.037 0.080 0.000 0.635 128 A CB -0.590 18.438 19.000 0.046 0.000 0.810 128 A HN 0.237 nan 8.150 nan 0.000 0.446 129 A N -1.371 121.425 122.820 -0.041 0.000 1.930 129 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 129 A C 1.957 179.393 177.584 -0.246 0.000 1.175 129 A CA 1.235 53.156 52.037 -0.193 0.000 0.627 129 A CB -0.812 18.000 19.000 -0.314 0.000 0.815 129 A HN 0.750 nan 8.150 nan 0.000 0.443 130 W N 0.517 121.825 121.300 0.012 0.000 2.388 130 W HA -0.124 4.536 4.660 -0.000 0.000 0.294 130 W C 2.911 179.467 176.519 0.063 0.000 1.212 130 W CA 1.870 59.220 57.345 0.008 0.000 1.271 130 W CB -0.519 29.099 29.460 0.263 0.000 1.126 130 W HN 0.483 nan 8.180 nan 0.000 0.535 131 T N -1.292 113.466 114.554 0.341 0.000 2.788 131 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 131 T C 1.801 176.579 174.700 0.131 0.000 1.044 131 T CA 1.420 63.678 62.100 0.263 0.000 1.139 131 T CB -0.386 68.601 68.868 0.200 0.000 0.867 131 T HN 0.059 nan 8.240 nan 0.000 0.454 132 K N 0.144 120.562 120.400 0.030 0.000 2.057 132 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 132 K C 2.321 178.849 176.600 -0.119 0.000 1.049 132 K CA 1.295 57.554 56.287 -0.046 0.000 0.931 132 K CB -0.400 32.053 32.500 -0.079 0.000 0.714 132 K HN 0.340 nan 8.250 nan 0.000 0.440 133 L N 0.690 121.781 121.223 -0.220 0.000 2.046 133 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 133 L C 1.925 178.534 176.870 -0.435 0.000 1.077 133 L CA 1.645 56.244 54.840 -0.402 0.000 0.747 133 L CB -0.548 41.150 42.059 -0.603 0.000 0.896 133 L HN 0.130 nan 8.230 nan 0.000 0.432 134 F N -0.523 119.331 119.950 -0.159 0.000 2.234 134 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 134 F C 2.380 178.098 175.800 -0.137 0.000 1.087 134 F CA 0.906 58.811 58.000 -0.158 0.000 1.340 134 F CB -0.858 38.107 39.000 -0.058 0.000 1.031 134 F HN 0.231 nan 8.300 nan 0.000 0.500 135 G N 0.391 109.222 108.800 0.052 0.000 2.440 135 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 135 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 135 G C 1.673 176.540 174.900 -0.055 0.000 1.154 135 G CA 0.807 45.913 45.100 0.009 0.000 0.767 135 G HN 0.290 nan 8.290 nan 0.000 0.552 136 L N 0.023 121.173 121.223 -0.121 0.000 2.083 136 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 136 L C 2.846 179.603 176.870 -0.189 0.000 1.083 136 L CA 0.649 55.397 54.840 -0.153 0.000 0.752 136 L CB -0.304 41.639 42.059 -0.193 0.000 0.899 136 L HN 0.216 nan 8.230 nan 0.000 0.433 137 I N -0.322 120.086 120.570 -0.270 0.000 2.252 137 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 137 I C 2.406 178.390 176.117 -0.223 0.000 1.102 137 I CA 1.340 62.433 61.300 -0.345 0.000 1.385 137 I CB -0.140 37.543 38.000 -0.527 0.000 1.064 137 I HN 0.168 nan 8.210 nan 0.000 0.414 138 I N 0.755 121.259 120.570 -0.109 0.000 2.208 138 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 138 I C 2.091 178.183 176.117 -0.042 0.000 1.097 138 I CA 1.418 62.696 61.300 -0.038 0.000 1.363 138 I CB -0.460 37.557 38.000 0.029 0.000 1.051 138 I HN 0.226 nan 8.210 nan 0.000 0.413 139 D N 0.981 121.352 120.400 -0.048 0.000 2.117 139 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 139 D C 2.270 178.548 176.300 -0.038 0.000 0.987 139 D CA 1.623 55.601 54.000 -0.037 0.000 0.829 139 D CB -0.210 40.566 40.800 -0.040 0.000 0.961 139 D HN 0.365 nan 8.370 nan 0.000 0.460 140 A N 0.553 123.339 122.820 -0.056 0.000 1.902 140 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 140 A C 2.397 179.965 177.584 -0.027 0.000 1.181 140 A CA 0.897 52.913 52.037 -0.036 0.000 0.623 140 A CB -0.766 18.217 19.000 -0.028 0.000 0.818 140 A HN 0.204 nan 8.150 nan 0.000 0.443 141 L N -0.671 120.522 121.223 -0.049 0.000 2.083 141 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 141 L C 2.531 179.395 176.870 -0.010 0.000 1.083 141 L CA 1.624 56.443 54.840 -0.035 0.000 0.752 141 L CB -0.318 41.708 42.059 -0.056 0.000 0.899 141 L HN 0.335 nan 8.230 nan 0.000 0.433 142 K N -0.259 120.136 120.400 -0.009 0.000 2.148 142 K HA -0.076 4.243 4.320 -0.000 0.000 0.204 142 K C 2.107 178.706 176.600 -0.002 0.000 1.050 142 K CA 1.210 57.497 56.287 0.000 0.000 0.942 142 K CB -0.156 32.344 32.500 0.001 0.000 0.724 142 K HN 0.286 nan 8.250 nan 0.000 0.446 143 A N 1.064 123.880 122.820 -0.007 0.000 2.072 143 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 143 A C 2.133 179.714 177.584 -0.005 0.000 1.156 143 A CA 1.127 53.161 52.037 -0.006 0.000 0.701 143 A CB -0.192 18.803 19.000 -0.008 0.000 0.816 143 A HN 0.266 nan 8.150 nan 0.000 0.458 144 A N -1.676 121.141 122.820 -0.006 0.000 2.235 144 A HA 0.409 4.729 4.320 -0.000 0.000 0.208 144 A C 1.677 179.257 177.584 -0.007 0.000 1.172 144 A CA 1.293 53.326 52.037 -0.008 0.000 0.786 144 A CB -0.657 18.338 19.000 -0.008 0.000 0.804 144 A HN 1.717 nan 8.150 nan 0.000 0.479 145 G N -3.157 105.642 108.800 -0.002 0.000 2.184 145 G HA2 0.280 4.240 3.960 -0.000 0.000 0.206 145 G HA3 0.280 4.240 3.960 -0.000 0.000 0.206 145 G C 0.203 175.110 174.900 0.012 0.000 0.995 145 G CA 0.271 45.373 45.100 0.003 0.000 0.651 145 G HN 1.692 nan 8.290 nan 0.000 0.511 146 A N 0.000 122.829 122.820 0.016 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 52.054 52.037 0.028 0.000 0.836 146 A CB 0.000 19.021 19.000 0.036 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486