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 1o8n_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEM DLILTLGGAG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVMMQES LKITPFAMLS RSAAGIRGST LIINMPGNPN AVAECMEALL DATA SEQUENCE PALKHALKQI KGD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.866 174.900 -0.057 0.000 0.946 3 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 4 P HA 0.385 nan 4.420 nan 0.000 0.264 4 P C 0.390 177.618 177.300 -0.120 0.000 1.193 4 P CA 0.199 63.261 63.100 -0.064 0.000 0.763 4 P CB 1.694 33.370 31.700 -0.040 0.000 0.810 5 E N 2.360 122.450 120.200 -0.185 0.000 2.077 5 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 5 E C -0.390 175.841 176.600 -0.615 0.000 0.989 5 E CA 1.427 57.581 56.400 -0.409 0.000 0.800 5 E CB -0.129 29.276 29.700 -0.492 0.000 0.746 5 E HN 0.589 nan 8.360 nan 0.000 0.452 6 Y N 0.052 120.343 120.300 -0.016 0.000 2.331 6 Y HA 0.382 4.932 4.550 -0.000 0.000 0.334 6 Y C -0.379 175.500 175.900 -0.034 0.000 0.960 6 Y CA -1.209 56.879 58.100 -0.020 0.000 1.130 6 Y CB 1.755 40.208 38.460 -0.012 0.000 1.164 6 Y HN -0.322 nan 8.280 nan 0.000 0.458 7 K N 3.362 123.817 120.400 0.092 0.000 2.258 7 K HA 0.508 4.828 4.320 -0.000 0.000 0.284 7 K C -0.955 175.636 176.600 -0.015 0.000 1.051 7 K CA -0.520 55.771 56.287 0.005 0.000 0.923 7 K CB 1.357 33.835 32.500 -0.036 0.000 1.046 7 K HN 0.329 nan 8.250 nan 0.000 0.474 8 V N 2.043 121.925 119.914 -0.053 0.000 2.555 8 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 8 V C -0.451 175.533 176.094 -0.184 0.000 1.038 8 V CA -0.894 61.359 62.300 -0.079 0.000 0.887 8 V CB 1.620 33.423 31.823 -0.034 0.000 0.991 8 V HN 0.897 nan 8.190 nan 0.000 0.434 9 A N 5.562 128.227 122.820 -0.258 0.000 2.371 9 A HA 0.920 5.240 4.320 -0.000 0.000 0.311 9 A C -0.978 176.504 177.584 -0.171 0.000 1.068 9 A CA -0.548 51.199 52.037 -0.483 0.000 0.744 9 A CB 1.121 19.336 19.000 -1.307 0.000 1.239 9 A HN 0.750 nan 8.150 nan 0.000 0.435 10 I N 2.363 122.912 120.570 -0.035 0.000 2.406 10 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 10 I C -1.024 175.291 176.117 0.329 0.000 0.999 10 I CA -0.730 60.661 61.300 0.151 0.000 1.124 10 I CB 1.816 39.861 38.000 0.076 0.000 1.289 10 I HN 0.564 nan 8.210 nan 0.000 0.441 11 L N 6.371 127.798 121.223 0.340 0.000 2.305 11 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 11 L C -0.342 176.597 176.870 0.114 0.000 1.013 11 L CA 0.320 55.307 54.840 0.244 0.000 0.819 11 L CB 1.639 43.767 42.059 0.116 0.000 1.227 11 L HN 0.481 nan 8.230 nan 0.000 0.417 12 T N 4.710 119.315 114.554 0.085 0.000 2.767 12 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 12 T C -0.638 174.076 174.700 0.024 0.000 0.973 12 T CA -0.304 61.827 62.100 0.052 0.000 0.996 12 T CB 1.180 70.078 68.868 0.050 0.000 0.927 12 T HN 0.366 nan 8.240 nan 0.000 0.456 13 V N 3.432 123.356 119.914 0.016 0.000 2.378 13 V HA 0.779 4.899 4.120 -0.000 0.000 0.288 13 V C -0.098 175.999 176.094 0.006 0.000 1.016 13 V CA -0.589 61.712 62.300 0.001 0.000 0.840 13 V CB 1.301 33.122 31.823 -0.002 0.000 0.994 13 V HN 0.929 nan 8.190 nan 0.000 0.431 14 S N 2.745 118.446 115.700 0.002 0.000 2.561 14 S HA 0.210 4.680 4.470 -0.000 0.000 0.292 14 S C 0.220 174.820 174.600 -0.000 0.000 1.107 14 S CA -0.602 57.600 58.200 0.003 0.000 0.969 14 S CB 1.405 64.609 63.200 0.007 0.000 1.150 14 S HN 0.676 nan 8.310 nan 0.000 0.451 15 D N 3.235 123.634 120.400 -0.002 0.000 2.149 15 D HA -0.095 4.545 4.640 -0.000 0.000 0.194 15 D C 1.741 178.041 176.300 -0.001 0.000 1.001 15 D CA 2.090 56.088 54.000 -0.003 0.000 0.849 15 D CB -0.184 40.614 40.800 -0.003 0.000 0.939 15 D HN 0.667 nan 8.370 nan 0.000 0.449 16 T N 0.256 114.810 114.554 0.000 0.000 2.701 16 T HA -0.088 4.262 4.350 -0.000 0.000 0.263 16 T C 2.235 176.937 174.700 0.002 0.000 1.040 16 T CA 0.976 63.077 62.100 0.001 0.000 1.147 16 T CB -0.278 68.590 68.868 0.001 0.000 0.865 16 T HN -0.047 nan 8.240 nan 0.000 0.426 17 V N 1.251 121.168 119.914 0.004 0.000 2.261 17 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 17 V C 2.694 178.792 176.094 0.006 0.000 1.047 17 V CA 2.056 64.360 62.300 0.007 0.000 1.015 17 V CB -0.980 30.850 31.823 0.011 0.000 0.642 17 V HN 0.514 nan 8.190 nan 0.000 0.446 18 S N 0.197 115.899 115.700 0.004 0.000 2.402 18 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 18 S C 1.754 176.355 174.600 0.001 0.000 1.030 18 S CA 1.596 59.796 58.200 0.001 0.000 1.003 18 S CB -0.331 62.866 63.200 -0.005 0.000 0.813 18 S HN 0.644 nan 8.310 nan 0.000 0.477 19 A N -0.609 122.211 122.820 0.000 0.000 2.307 19 A HA 0.535 4.855 4.320 -0.000 0.000 0.218 19 A C 1.659 179.244 177.584 0.001 0.000 1.228 19 A CA 0.796 52.833 52.037 -0.000 0.000 0.857 19 A CB -1.035 17.964 19.000 -0.001 0.000 0.897 19 A HN 1.328 nan 8.150 nan 0.000 0.495 20 G N -1.625 107.176 108.800 0.003 0.000 2.184 20 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.264 20 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.264 20 G C 1.141 176.043 174.900 0.003 0.000 0.975 20 G CA 0.751 45.854 45.100 0.004 0.000 0.642 20 G HN 1.474 nan 8.290 nan 0.000 0.536 21 A N -0.282 122.539 122.820 0.002 0.000 2.206 21 A HA 0.610 4.930 4.320 -0.000 0.000 0.211 21 A C 1.493 179.078 177.584 0.002 0.000 1.158 21 A CA 1.753 53.790 52.037 0.001 0.000 0.761 21 A CB -0.049 18.951 19.000 0.000 0.000 0.801 21 A HN 2.082 nan 8.150 nan 0.000 0.473 22 G N -1.246 107.556 108.800 0.003 0.000 2.608 22 G HA2 0.541 4.501 3.960 -0.000 0.000 0.291 22 G HA3 0.541 4.501 3.960 -0.000 0.000 0.291 22 G C -3.407 171.497 174.900 0.005 0.000 1.425 22 G CA -0.732 44.370 45.100 0.003 0.000 0.787 22 G HN 0.015 nan 8.290 nan 0.000 0.484 23 P HA 0.412 nan 4.420 nan 0.000 0.283 23 P C -1.479 175.827 177.300 0.010 0.000 1.278 23 P CA -0.455 62.650 63.100 0.008 0.000 0.834 23 P CB 2.160 33.864 31.700 0.007 0.000 1.150 24 D N 0.501 120.908 120.400 0.013 0.000 2.412 24 D HA 0.158 4.798 4.640 -0.000 0.000 0.224 24 D C 0.796 177.105 176.300 0.015 0.000 1.093 24 D CA -0.263 53.747 54.000 0.016 0.000 0.850 24 D CB 0.569 41.383 40.800 0.023 0.000 1.046 24 D HN 0.184 nan 8.370 nan 0.000 0.507 25 R N 1.615 122.123 120.500 0.012 0.000 2.254 25 R HA 0.086 4.426 4.340 -0.000 0.000 0.195 25 R C 1.462 177.770 176.300 0.013 0.000 0.957 25 R CA 0.177 56.283 56.100 0.011 0.000 1.024 25 R CB 0.456 30.760 30.300 0.007 0.000 0.952 25 R HN 0.248 nan 8.270 nan 0.000 0.484 26 S N 0.051 115.761 115.700 0.017 0.000 2.427 26 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 26 S C 2.001 176.616 174.600 0.025 0.000 1.047 26 S CA 0.688 58.900 58.200 0.020 0.000 0.953 26 S CB -0.013 63.200 63.200 0.021 0.000 0.824 26 S HN 0.488 nan 8.310 nan 0.000 0.502 27 G N 3.384 112.202 108.800 0.030 0.000 2.513 27 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 27 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 27 G C -0.844 174.073 174.900 0.027 0.000 1.160 27 G CA 1.155 46.276 45.100 0.035 0.000 0.767 27 G HN 0.429 nan 8.290 nan 0.000 0.571 28 P HA -0.052 nan 4.420 nan 0.000 0.215 28 P C 1.825 179.134 177.300 0.015 0.000 1.157 28 P CA 1.280 64.389 63.100 0.016 0.000 0.863 28 P CB -0.095 31.614 31.700 0.014 0.000 0.787 29 R N -0.062 120.447 120.500 0.015 0.000 2.081 29 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 29 R C 2.182 178.491 176.300 0.015 0.000 1.131 29 R CA 1.717 57.826 56.100 0.014 0.000 0.960 29 R CB -1.052 29.256 30.300 0.013 0.000 0.856 29 R HN 0.054 nan 8.270 nan 0.000 0.436 30 A N -0.055 122.777 122.820 0.019 0.000 1.883 30 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 30 A C 2.277 179.871 177.584 0.016 0.000 1.186 30 A CA 1.822 53.872 52.037 0.021 0.000 0.624 30 A CB -0.769 18.248 19.000 0.028 0.000 0.822 30 A HN 0.221 nan 8.150 nan 0.000 0.444 31 V N -0.068 119.855 119.914 0.015 0.000 2.287 31 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 31 V C 2.895 178.994 176.094 0.008 0.000 1.053 31 V CA 2.432 64.737 62.300 0.008 0.000 1.027 31 V CB -0.849 30.978 31.823 0.007 0.000 0.646 31 V HN 0.735 nan 8.190 nan 0.000 0.447 32 S N -0.515 115.190 115.700 0.009 0.000 2.382 32 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 32 S C 1.964 176.570 174.600 0.009 0.000 1.027 32 S CA 1.967 60.172 58.200 0.008 0.000 0.991 32 S CB -0.222 62.983 63.200 0.009 0.000 0.823 32 S HN 0.318 nan 8.310 nan 0.000 0.469 33 V N 1.287 121.208 119.914 0.011 0.000 2.358 33 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 33 V C 2.539 178.640 176.094 0.011 0.000 1.047 33 V CA 1.620 63.927 62.300 0.011 0.000 1.035 33 V CB -0.534 31.297 31.823 0.013 0.000 0.658 33 V HN 0.449 nan 8.190 nan 0.000 0.452 34 V N 0.060 119.980 119.914 0.011 0.000 2.295 34 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 34 V C 2.207 178.308 176.094 0.013 0.000 1.049 34 V CA 2.440 64.747 62.300 0.011 0.000 1.024 34 V CB -0.630 31.198 31.823 0.008 0.000 0.648 34 V HN 0.556 nan 8.190 nan 0.000 0.447 35 D N -0.448 119.958 120.400 0.009 0.000 2.144 35 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 35 D C 2.346 178.653 176.300 0.010 0.000 0.978 35 D CA 1.468 55.474 54.000 0.009 0.000 0.833 35 D CB -0.098 40.705 40.800 0.005 0.000 0.961 35 D HN 0.388 nan 8.370 nan 0.000 0.470 36 S N -1.239 114.467 115.700 0.010 0.000 2.453 36 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 36 S C 1.473 176.080 174.600 0.012 0.000 1.005 36 S CA 1.028 59.234 58.200 0.010 0.000 0.949 36 S CB -0.006 63.200 63.200 0.009 0.000 0.774 36 S HN 0.056 nan 8.310 nan 0.000 0.510 37 S N 0.444 116.153 115.700 0.015 0.000 2.593 37 S HA 0.259 4.729 4.470 -0.000 0.000 0.236 37 S C 1.385 176.000 174.600 0.024 0.000 0.991 37 S CA 0.248 58.459 58.200 0.017 0.000 0.963 37 S CB 0.199 63.408 63.200 0.016 0.000 0.865 37 S HN 0.524 nan 8.310 nan 0.000 0.488 38 S N 2.563 118.278 115.700 0.025 0.000 2.381 38 S HA -0.272 4.198 4.470 -0.000 0.000 0.230 38 S C 1.875 176.501 174.600 0.044 0.000 1.052 38 S CA 1.830 60.051 58.200 0.036 0.000 1.068 38 S CB -0.219 62.997 63.200 0.027 0.000 0.918 38 S HN 0.683 nan 8.310 nan 0.000 0.448 39 E N 0.065 120.284 120.200 0.032 0.000 2.031 39 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 39 E C 2.100 178.723 176.600 0.038 0.000 0.994 39 E CA 1.182 57.601 56.400 0.032 0.000 0.800 39 E CB -0.095 29.618 29.700 0.021 0.000 0.752 39 E HN 0.512 nan 8.360 nan 0.000 0.447 40 K N 0.110 120.528 120.400 0.031 0.000 2.209 40 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 40 K C 1.810 178.432 176.600 0.035 0.000 1.048 40 K CA 0.636 56.939 56.287 0.028 0.000 0.940 40 K CB -0.002 32.510 32.500 0.019 0.000 0.729 40 K HN 0.213 nan 8.250 nan 0.000 0.451 41 L N 0.346 121.596 121.223 0.044 0.000 2.645 41 L HA 0.095 4.435 4.340 -0.000 0.000 0.235 41 L C 0.725 177.673 176.870 0.130 0.000 1.150 41 L CA 0.016 54.885 54.840 0.048 0.000 0.911 41 L CB -0.252 41.832 42.059 0.041 0.000 1.077 41 L HN 0.367 nan 8.230 nan 0.000 0.438 42 G N 0.329 109.214 108.800 0.143 0.000 2.221 42 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.265 42 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.265 42 G C 0.708 175.730 174.900 0.202 0.000 1.041 42 G CA 0.196 45.423 45.100 0.212 0.000 0.807 42 G HN 0.765 nan 8.290 nan 0.000 0.502 43 G N -2.041 106.837 108.800 0.130 0.000 2.623 43 G HA2 0.430 4.390 3.960 -0.000 0.000 0.281 43 G HA3 0.430 4.390 3.960 -0.000 0.000 0.281 43 G C 0.291 175.253 174.900 0.103 0.000 1.087 43 G CA 0.854 45.997 45.100 0.071 0.000 1.244 43 G HN 2.295 nan 8.290 nan 0.000 0.544 44 A N 1.025 123.922 122.820 0.128 0.000 2.354 44 A HA 0.994 5.314 4.320 -0.000 0.000 0.321 44 A C 0.074 177.693 177.584 0.059 0.000 1.125 44 A CA -0.366 51.753 52.037 0.137 0.000 0.799 44 A CB 1.947 21.051 19.000 0.172 0.000 1.293 44 A HN 0.924 nan 8.150 nan 0.000 0.452 45 K N 0.906 121.328 120.400 0.038 0.000 2.543 45 K HA 0.485 4.805 4.320 -0.000 0.000 0.255 45 K C -1.763 174.827 176.600 -0.017 0.000 0.934 45 K CA -0.556 55.734 56.287 0.005 0.000 0.810 45 K CB 2.156 34.652 32.500 -0.006 0.000 1.315 45 K HN 0.471 nan 8.250 nan 0.000 0.433 46 V N 4.814 124.711 119.914 -0.027 0.000 2.439 46 V HA 0.026 4.146 4.120 -0.000 0.000 0.271 46 V C 1.158 177.208 176.094 -0.072 0.000 1.040 46 V CA -0.085 62.182 62.300 -0.055 0.000 1.002 46 V CB 0.791 32.589 31.823 -0.042 0.000 1.000 46 V HN 0.672 nan 8.190 nan 0.000 0.477 47 V N 2.161 122.007 119.914 -0.113 0.000 3.660 47 V HA 0.744 4.864 4.120 -0.000 0.000 0.276 47 V C 0.605 176.612 176.094 -0.144 0.000 1.317 47 V CA 0.725 62.957 62.300 -0.113 0.000 1.097 47 V CB 0.143 31.898 31.823 -0.113 0.000 0.863 47 V HN 0.898 nan 8.190 nan 0.000 0.438 48 A N 0.484 123.179 122.820 -0.209 0.000 2.566 48 A HA 0.784 5.104 4.320 -0.000 0.000 0.297 48 A C -0.259 177.221 177.584 -0.173 0.000 1.059 48 A CA 0.200 52.109 52.037 -0.214 0.000 0.691 48 A CB 1.451 20.224 19.000 -0.378 0.000 1.282 48 A HN 0.776 nan 8.150 nan 0.000 0.401 49 T N -1.144 113.416 114.554 0.010 0.000 2.901 49 T HA 0.992 5.342 4.350 -0.000 0.000 0.293 49 T C -0.282 174.593 174.700 0.293 0.000 1.084 49 T CA -0.160 62.027 62.100 0.145 0.000 1.008 49 T CB 1.816 70.741 68.868 0.095 0.000 1.170 49 T HN 2.431 nan 8.240 nan 0.000 0.509 50 A N 0.493 123.524 122.820 0.352 0.000 2.610 50 A HA 0.760 5.080 4.320 -0.000 0.000 0.291 50 A C -1.576 176.080 177.584 0.120 0.000 1.086 50 A CA -0.809 51.367 52.037 0.232 0.000 0.677 50 A CB 1.666 20.809 19.000 0.240 0.000 1.278 50 A HN 1.043 nan 8.150 nan 0.000 0.414 51 V N 1.407 121.354 119.914 0.054 0.000 2.443 51 V HA 0.603 4.723 4.120 -0.000 0.000 0.293 51 V C -0.186 175.902 176.094 -0.011 0.000 1.021 51 V CA -0.329 61.985 62.300 0.024 0.000 0.848 51 V CB 1.357 33.196 31.823 0.027 0.000 0.998 51 V HN 1.327 nan 8.190 nan 0.000 0.424 52 V N 4.057 123.953 119.914 -0.029 0.000 3.019 52 V HA 0.832 4.952 4.120 -0.000 0.000 0.317 52 V C -2.633 173.444 176.094 -0.027 0.000 1.094 52 V CA -2.557 59.717 62.300 -0.043 0.000 1.000 52 V CB 2.091 33.867 31.823 -0.078 0.000 1.060 52 V HN 0.636 nan 8.190 nan 0.000 0.443 53 P HA 0.308 nan 4.420 nan 0.000 0.282 53 P C -0.725 176.561 177.300 -0.022 0.000 1.287 53 P CA -0.379 62.710 63.100 -0.019 0.000 0.792 53 P CB 0.501 32.190 31.700 -0.018 0.000 1.163 54 D N 0.681 121.072 120.400 -0.016 0.000 2.885 54 D HA 0.074 4.714 4.640 -0.000 0.000 0.234 54 D C -0.225 176.064 176.300 -0.018 0.000 1.129 54 D CA 0.718 54.709 54.000 -0.015 0.000 0.991 54 D CB -0.230 40.565 40.800 -0.008 0.000 1.137 54 D HN 0.367 nan 8.370 nan 0.000 0.459 55 E N -0.186 119.999 120.200 -0.025 0.000 2.246 55 E HA 0.128 4.478 4.350 -0.000 0.000 0.266 55 E C 1.488 178.069 176.600 -0.032 0.000 0.880 55 E CA -0.620 55.764 56.400 -0.026 0.000 0.762 55 E CB 2.415 32.099 29.700 -0.026 0.000 1.180 55 E HN -0.094 nan 8.360 nan 0.000 0.416 56 V N 0.482 120.378 119.914 -0.030 0.000 2.287 56 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 56 V C 1.639 177.709 176.094 -0.040 0.000 1.053 56 V CA 1.418 63.698 62.300 -0.033 0.000 1.027 56 V CB -0.424 31.383 31.823 -0.028 0.000 0.646 56 V HN 0.570 nan 8.190 nan 0.000 0.447 57 E N 0.470 120.648 120.200 -0.037 0.000 2.118 57 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 57 E C 2.424 178.991 176.600 -0.055 0.000 0.992 57 E CA 1.216 57.591 56.400 -0.041 0.000 0.804 57 E CB -0.447 29.233 29.700 -0.033 0.000 0.741 57 E HN 0.564 nan 8.360 nan 0.000 0.458 58 R N 0.456 120.922 120.500 -0.056 0.000 2.081 58 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 58 R C 2.547 178.786 176.300 -0.102 0.000 1.131 58 R CA 0.749 56.806 56.100 -0.073 0.000 0.960 58 R CB -0.736 29.527 30.300 -0.062 0.000 0.856 58 R HN 0.295 nan 8.270 nan 0.000 0.436 59 I N 0.817 121.334 120.570 -0.089 0.000 2.286 59 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 59 I C 2.383 178.432 176.117 -0.112 0.000 1.115 59 I CA 1.270 62.508 61.300 -0.104 0.000 1.392 59 I CB -0.298 37.660 38.000 -0.069 0.000 1.065 59 I HN 0.113 nan 8.210 nan 0.000 0.418 60 K N 0.746 121.096 120.400 -0.083 0.000 2.026 60 K HA -0.178 4.141 4.320 -0.000 0.000 0.208 60 K C 1.749 178.293 176.600 -0.093 0.000 1.048 60 K CA 1.624 57.868 56.287 -0.072 0.000 0.929 60 K CB -0.196 32.274 32.500 -0.049 0.000 0.713 60 K HN 0.234 nan 8.250 nan 0.000 0.439 61 D N 0.846 121.185 120.400 -0.101 0.000 2.149 61 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 61 D C 1.807 178.004 176.300 -0.171 0.000 0.990 61 D CA 0.945 54.880 54.000 -0.107 0.000 0.839 61 D CB -0.045 40.698 40.800 -0.094 0.000 0.948 61 D HN 0.117 nan 8.370 nan 0.000 0.460 62 I N 0.437 120.847 120.570 -0.268 0.000 2.353 62 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 62 I C 2.491 178.329 176.117 -0.465 0.000 1.119 62 I CA 0.568 61.561 61.300 -0.511 0.000 1.417 62 I CB -0.995 36.557 38.000 -0.747 0.000 1.078 62 I HN 0.053 nan 8.210 nan 0.000 0.421 63 L N -0.011 121.061 121.223 -0.252 0.000 2.046 63 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 63 L C 2.651 179.517 176.870 -0.006 0.000 1.077 63 L CA 1.261 56.050 54.840 -0.084 0.000 0.747 63 L CB -0.645 41.391 42.059 -0.039 0.000 0.896 63 L HN 0.254 nan 8.230 nan 0.000 0.432 64 Q N 0.176 119.954 119.800 -0.036 0.000 2.030 64 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 64 Q C 2.307 178.322 176.000 0.026 0.000 0.986 64 Q CA 2.105 57.906 55.803 -0.003 0.000 0.843 64 Q CB -0.088 28.638 28.738 -0.021 0.000 0.904 64 Q HN 0.305 nan 8.270 nan 0.000 0.420 65 K N -0.465 119.931 120.400 -0.006 0.000 2.009 65 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 65 K C 1.745 178.467 176.600 0.205 0.000 1.049 65 K CA 1.524 57.842 56.287 0.053 0.000 0.929 65 K CB -0.152 32.344 32.500 -0.006 0.000 0.714 65 K HN 0.250 nan 8.250 nan 0.000 0.440 66 W N 1.188 122.493 121.300 0.008 0.000 2.350 66 W HA -0.064 4.596 4.660 0.000 0.000 0.289 66 W C 2.393 178.920 176.519 0.012 0.000 1.215 66 W CA 0.823 58.174 57.345 0.011 0.000 1.236 66 W CB -0.886 28.580 29.460 0.011 0.000 1.130 66 W HN 0.150 nan 8.180 nan 0.000 0.541 67 S N -0.290 115.547 115.700 0.229 0.000 2.356 67 S HA -0.106 4.364 4.470 -0.000 0.000 0.219 67 S C 1.344 176.001 174.600 0.095 0.000 1.036 67 S CA 1.341 59.622 58.200 0.135 0.000 0.965 67 S CB -0.284 62.976 63.200 0.101 0.000 0.864 67 S HN 0.099 nan 8.310 nan 0.000 0.471 68 D N 0.753 121.203 120.400 0.082 0.000 2.162 68 D HA 0.036 4.676 4.640 -0.000 0.000 0.203 68 D C 1.886 178.221 176.300 0.059 0.000 0.967 68 D CA 0.745 54.779 54.000 0.057 0.000 0.840 68 D CB -0.123 40.703 40.800 0.043 0.000 0.972 68 D HN 0.227 nan 8.370 nan 0.000 0.482 69 V N 1.058 121.018 119.914 0.077 0.000 2.599 69 V HA -0.040 4.080 4.120 -0.000 0.000 0.237 69 V C 1.539 177.677 176.094 0.074 0.000 1.081 69 V CA 0.958 63.300 62.300 0.070 0.000 1.107 69 V CB -0.107 31.759 31.823 0.073 0.000 0.808 69 V HN -0.037 nan 8.190 nan 0.000 0.486 70 D N -0.057 120.406 120.400 0.104 0.000 2.317 70 D HA -0.027 4.613 4.640 -0.000 0.000 0.211 70 D C 0.494 176.814 176.300 0.034 0.000 0.966 70 D CA 0.350 54.390 54.000 0.066 0.000 0.876 70 D CB -0.045 40.796 40.800 0.070 0.000 0.927 70 D HN 0.575 nan 8.370 nan 0.000 0.519 71 E N 0.366 120.599 120.200 0.055 0.000 2.271 71 E HA -0.171 4.179 4.350 -0.000 0.000 0.223 71 E C -0.135 176.479 176.600 0.023 0.000 1.223 71 E CA 0.054 56.479 56.400 0.042 0.000 0.704 71 E CB -0.825 28.893 29.700 0.030 0.000 1.194 71 E HN 0.250 nan 8.360 nan 0.000 0.375 72 M N 0.402 120.012 119.600 0.017 0.000 2.248 72 M HA 0.032 4.512 4.480 -0.000 0.000 0.337 72 M C 1.295 177.610 176.300 0.026 0.000 1.121 72 M CA 0.699 55.985 55.300 -0.022 0.000 1.155 72 M CB 0.234 32.786 32.600 -0.081 0.000 1.514 72 M HN 0.037 nan 8.290 nan 0.000 0.452 73 D N 0.861 121.281 120.400 0.033 0.000 2.277 73 D HA 0.139 4.779 4.640 -0.000 0.000 0.209 73 D C -0.060 176.255 176.300 0.025 0.000 0.970 73 D CA 0.657 54.694 54.000 0.062 0.000 0.874 73 D CB 0.590 41.481 40.800 0.151 0.000 0.982 73 D HN 0.281 nan 8.370 nan 0.000 0.504 74 L N 0.893 122.123 121.223 0.012 0.000 2.470 74 L HA 0.427 4.767 4.340 -0.000 0.000 0.268 74 L C -1.744 175.137 176.870 0.018 0.000 0.964 74 L CA -0.521 54.321 54.840 0.004 0.000 0.839 74 L CB 2.105 44.152 42.059 -0.021 0.000 1.276 74 L HN -0.214 nan 8.230 nan 0.000 0.403 75 I N 6.261 126.869 120.570 0.063 0.000 2.411 75 I HA 0.376 4.546 4.170 -0.000 0.000 0.284 75 I C -0.784 175.400 176.117 0.113 0.000 1.012 75 I CA -0.530 60.847 61.300 0.128 0.000 1.119 75 I CB 1.540 39.683 38.000 0.238 0.000 1.261 75 I HN 0.471 nan 8.210 nan 0.000 0.448 76 L N 6.010 127.295 121.223 0.103 0.000 2.292 76 L HA 0.470 4.810 4.340 -0.000 0.000 0.284 76 L C 0.544 177.483 176.870 0.116 0.000 1.065 76 L CA -0.509 54.383 54.840 0.088 0.000 0.806 76 L CB 1.452 43.547 42.059 0.061 0.000 1.175 76 L HN 0.582 nan 8.230 nan 0.000 0.431 77 T N 1.121 115.728 114.554 0.088 0.000 2.902 77 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 77 T C -0.407 174.328 174.700 0.058 0.000 1.009 77 T CA -0.806 61.340 62.100 0.076 0.000 1.051 77 T CB 1.433 70.332 68.868 0.051 0.000 0.999 77 T HN 0.362 nan 8.240 nan 0.000 0.474 78 L N 2.305 123.560 121.223 0.053 0.000 2.372 78 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 78 L C 0.744 177.634 176.870 0.033 0.000 0.988 78 L CA -0.642 54.223 54.840 0.042 0.000 0.833 78 L CB 0.991 43.076 42.059 0.044 0.000 1.236 78 L HN 1.300 nan 8.230 nan 0.000 0.410 79 G N 1.272 110.089 108.800 0.029 0.000 2.707 79 G HA2 0.246 4.206 3.960 -0.000 0.000 0.686 79 G HA3 0.246 4.206 3.960 -0.000 0.000 0.686 79 G C 0.402 175.316 174.900 0.023 0.000 1.315 79 G CA -0.180 44.934 45.100 0.025 0.000 0.832 79 G HN 1.349 nan 8.290 nan 0.000 0.573 80 G N -1.773 107.040 108.800 0.023 0.000 2.176 80 G HA2 0.255 4.215 3.960 -0.000 0.000 0.252 80 G HA3 0.255 4.215 3.960 -0.000 0.000 0.252 80 G C 0.888 175.803 174.900 0.026 0.000 1.024 80 G CA 1.243 46.355 45.100 0.019 0.000 0.755 80 G HN 2.599 nan 8.290 nan 0.000 0.507 81 A N -1.027 121.818 122.820 0.042 0.000 2.605 81 A HA 0.779 5.099 4.320 -0.000 0.000 0.292 81 A C 1.154 178.796 177.584 0.097 0.000 1.055 81 A CA 1.071 53.140 52.037 0.052 0.000 0.969 81 A CB 0.229 19.257 19.000 0.046 0.000 1.236 81 A HN 1.653 nan 8.150 nan 0.000 0.534 82 G N -1.569 107.304 108.800 0.122 0.000 3.008 82 G HA2 0.497 4.457 3.960 -0.000 0.000 0.181 82 G HA3 0.497 4.457 3.960 -0.000 0.000 0.181 82 G C -0.017 175.074 174.900 0.318 0.000 1.309 82 G CA -0.304 44.936 45.100 0.234 0.000 1.009 82 G HN 0.005 nan 8.290 nan 0.000 0.584 83 F N 0.907 120.862 119.950 0.008 0.000 2.776 83 F HA 0.243 4.770 4.527 0.000 0.000 0.300 83 F C 1.827 177.628 175.800 0.003 0.000 1.116 83 F CA -0.478 57.526 58.000 0.008 0.000 1.375 83 F CB -0.444 38.565 39.000 0.014 0.000 1.109 83 F HN 0.050 nan 8.300 nan 0.000 0.585 84 T N 3.057 117.709 114.554 0.164 0.000 2.934 84 T HA -0.062 4.288 4.350 -0.000 0.000 0.321 84 T C -1.206 173.519 174.700 0.042 0.000 1.080 84 T CA -0.592 61.556 62.100 0.081 0.000 1.132 84 T CB 0.506 69.406 68.868 0.053 0.000 1.039 84 T HN -0.020 nan 8.240 nan 0.000 0.543 85 P HA -0.050 nan 4.420 nan 0.000 0.217 85 P C 1.539 178.837 177.300 -0.003 0.000 1.150 85 P CA 0.785 63.888 63.100 0.004 0.000 0.832 85 P CB 0.191 31.894 31.700 0.005 0.000 0.787 86 R N -0.406 120.096 120.500 0.003 0.000 2.235 86 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 86 R C -0.087 176.211 176.300 -0.003 0.000 1.059 86 R CA 0.589 56.688 56.100 -0.002 0.000 0.997 86 R CB -1.053 29.247 30.300 0.001 0.000 0.884 86 R HN 0.264 nan 8.270 nan 0.000 0.462 87 D N 1.187 121.590 120.400 0.004 0.000 2.346 87 D HA -0.005 4.635 4.640 -0.000 0.000 0.267 87 D C 0.996 177.291 176.300 -0.008 0.000 1.320 87 D CA 0.270 54.275 54.000 0.007 0.000 0.951 87 D CB 0.861 41.678 40.800 0.029 0.000 1.079 87 D HN -0.019 nan 8.370 nan 0.000 0.509 88 V N 0.027 119.935 119.914 -0.010 0.000 3.166 88 V HA 0.104 4.224 4.120 -0.000 0.000 0.332 88 V C 1.534 177.619 176.094 -0.015 0.000 1.434 88 V CA -0.311 61.978 62.300 -0.018 0.000 1.121 88 V CB 0.368 32.179 31.823 -0.021 0.000 1.062 88 V HN 0.229 nan 8.190 nan 0.000 0.489 89 T N 2.270 116.820 114.554 -0.007 0.000 2.708 89 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 89 T C -0.238 174.459 174.700 -0.004 0.000 1.037 89 T CA 2.648 64.744 62.100 -0.006 0.000 1.146 89 T CB -0.934 67.937 68.868 0.004 0.000 0.865 89 T HN 0.520 nan 8.240 nan 0.000 0.435 90 P HA -0.021 nan 4.420 nan 0.000 0.216 90 P C 1.257 178.552 177.300 -0.009 0.000 1.153 90 P CA 1.060 64.160 63.100 -0.001 0.000 0.848 90 P CB -0.027 31.673 31.700 -0.000 0.000 0.787 91 E N -0.419 119.772 120.200 -0.016 0.000 2.153 91 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 91 E C 2.069 178.659 176.600 -0.017 0.000 0.988 91 E CA 1.447 57.835 56.400 -0.019 0.000 0.811 91 E CB -1.144 28.541 29.700 -0.025 0.000 0.746 91 E HN 0.179 nan 8.360 nan 0.000 0.466 92 A N -0.051 122.758 122.820 -0.018 0.000 1.874 92 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 92 A C 2.334 179.908 177.584 -0.017 0.000 1.189 92 A CA 1.663 53.687 52.037 -0.022 0.000 0.615 92 A CB -0.847 18.136 19.000 -0.029 0.000 0.830 92 A HN 0.242 nan 8.150 nan 0.000 0.443 93 T N 0.330 114.878 114.554 -0.011 0.000 2.665 93 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 93 T C 1.944 176.644 174.700 -0.000 0.000 1.035 93 T CA 2.032 64.130 62.100 -0.002 0.000 1.151 93 T CB -0.243 68.629 68.868 0.006 0.000 0.862 93 T HN 0.513 nan 8.240 nan 0.000 0.438 94 K N 0.688 121.087 120.400 -0.002 0.000 2.147 94 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 94 K C 2.285 178.883 176.600 -0.003 0.000 1.049 94 K CA 0.969 57.255 56.287 -0.002 0.000 0.936 94 K CB -0.014 32.483 32.500 -0.004 0.000 0.722 94 K HN 0.250 nan 8.250 nan 0.000 0.446 95 K N 0.310 120.706 120.400 -0.007 0.000 2.362 95 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 95 K C 1.841 178.438 176.600 -0.006 0.000 1.046 95 K CA 1.231 57.513 56.287 -0.008 0.000 0.952 95 K CB 0.250 32.742 32.500 -0.012 0.000 0.753 95 K HN 0.155 nan 8.250 nan 0.000 0.466 96 V N -0.984 118.928 119.914 -0.003 0.000 3.379 96 V HA 0.168 4.288 4.120 -0.000 0.000 0.249 96 V C 0.885 176.983 176.094 0.007 0.000 1.184 96 V CA -0.366 61.934 62.300 0.000 0.000 1.106 96 V CB -0.390 31.432 31.823 -0.002 0.000 0.826 96 V HN 0.154 nan 8.190 nan 0.000 0.465 97 I N -0.465 120.110 120.570 0.009 0.000 2.882 97 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 97 I C 1.006 177.128 176.117 0.009 0.000 1.139 97 I CA 0.136 61.444 61.300 0.012 0.000 1.379 97 I CB 0.901 38.909 38.000 0.013 0.000 1.410 97 I HN 0.093 nan 8.210 nan 0.000 0.594 98 E N 2.531 122.736 120.200 0.009 0.000 2.330 98 E HA 0.219 4.569 4.350 -0.000 0.000 0.200 98 E C -0.277 176.326 176.600 0.005 0.000 0.922 98 E CA 0.156 56.560 56.400 0.007 0.000 0.935 98 E CB 0.507 30.212 29.700 0.008 0.000 0.917 98 E HN 0.578 nan 8.360 nan 0.000 0.491 99 R N 1.538 122.041 120.500 0.005 0.000 2.500 99 R HA 0.271 4.611 4.340 -0.000 0.000 0.299 99 R C -0.909 175.394 176.300 0.004 0.000 1.038 99 R CA -0.273 55.828 56.100 0.003 0.000 0.903 99 R CB 1.883 32.183 30.300 0.000 0.000 1.177 99 R HN 0.028 nan 8.270 nan 0.000 0.455 100 E N 1.167 121.370 120.200 0.005 0.000 2.408 100 E HA 0.062 4.412 4.350 -0.000 0.000 0.259 100 E C 0.082 176.687 176.600 0.008 0.000 1.110 100 E CA 0.222 56.628 56.400 0.009 0.000 0.929 100 E CB 0.779 30.486 29.700 0.012 0.000 0.971 100 E HN 0.507 nan 8.360 nan 0.000 0.438 101 T N -1.340 113.222 114.554 0.013 0.000 3.504 101 T HA 0.221 4.571 4.350 -0.000 0.000 0.286 101 T C -2.243 172.474 174.700 0.028 0.000 1.530 101 T CA -1.531 60.577 62.100 0.012 0.000 1.652 101 T CB 0.683 69.554 68.868 0.006 0.000 0.895 101 T HN 0.168 nan 8.240 nan 0.000 0.674 102 P HA -0.020 nan 4.420 nan 0.000 0.221 102 P C 1.877 179.235 177.300 0.098 0.000 1.145 102 P CA 0.934 64.073 63.100 0.064 0.000 0.795 102 P CB -0.280 31.456 31.700 0.060 0.000 0.775 103 G N 0.637 109.471 108.800 0.057 0.000 2.418 103 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 103 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 103 G C 1.596 176.560 174.900 0.106 0.000 1.158 103 G CA 0.462 45.594 45.100 0.054 0.000 0.771 103 G HN 0.238 nan 8.290 nan 0.000 0.545 104 L N -0.013 121.252 121.223 0.071 0.000 2.083 104 L HA -0.025 4.315 4.340 -0.000 0.000 0.209 104 L C 2.879 179.802 176.870 0.089 0.000 1.083 104 L CA 0.599 55.480 54.840 0.068 0.000 0.752 104 L CB -0.543 41.539 42.059 0.038 0.000 0.899 104 L HN 0.188 nan 8.230 nan 0.000 0.433 105 L N -1.198 120.082 121.223 0.094 0.000 2.093 105 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 105 L C 2.588 179.518 176.870 0.099 0.000 1.085 105 L CA 1.240 56.129 54.840 0.081 0.000 0.755 105 L CB -0.575 41.526 42.059 0.070 0.000 0.904 105 L HN 0.145 nan 8.230 nan 0.000 0.435 106 F N 0.413 120.369 119.950 0.009 0.000 2.102 106 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 106 F C 2.306 178.111 175.800 0.009 0.000 1.105 106 F CA 1.539 59.544 58.000 0.009 0.000 1.239 106 F CB -0.033 38.971 39.000 0.006 0.000 0.991 106 F HN -0.273 nan 8.300 nan 0.000 0.474 107 V N 0.811 120.934 119.914 0.348 0.000 2.307 107 V HA -0.345 3.775 4.120 -0.000 0.000 0.245 107 V C 2.383 178.528 176.094 0.086 0.000 1.045 107 V CA 2.172 64.612 62.300 0.235 0.000 1.024 107 V CB -0.594 31.331 31.823 0.170 0.000 0.651 107 V HN 0.393 nan 8.190 nan 0.000 0.449 108 M N -1.326 118.309 119.600 0.059 0.000 2.082 108 M HA -0.277 4.203 4.480 -0.000 0.000 0.258 108 M C 2.308 178.600 176.300 -0.014 0.000 1.069 108 M CA 2.169 57.483 55.300 0.024 0.000 1.102 108 M CB -0.490 32.126 32.600 0.026 0.000 1.336 108 M HN 0.371 nan 8.290 nan 0.000 0.404 109 M N 0.356 119.922 119.600 -0.056 0.000 2.175 109 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 109 M C 2.077 178.287 176.300 -0.150 0.000 1.063 109 M CA 1.859 57.093 55.300 -0.111 0.000 1.119 109 M CB -0.516 31.983 32.600 -0.168 0.000 1.377 109 M HN 0.253 nan 8.290 nan 0.000 0.415 110 Q N -0.364 119.319 119.800 -0.194 0.000 2.020 110 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 110 Q C 1.770 177.737 176.000 -0.054 0.000 0.982 110 Q CA 1.867 57.574 55.803 -0.160 0.000 0.838 110 Q CB -0.108 28.582 28.738 -0.080 0.000 0.899 110 Q HN 0.441 nan 8.270 nan 0.000 0.423 111 E N 0.400 120.593 120.200 -0.012 0.000 2.072 111 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 111 E C 2.147 178.743 176.600 -0.007 0.000 0.985 111 E CA 1.516 57.918 56.400 0.004 0.000 0.801 111 E CB -0.247 29.465 29.700 0.021 0.000 0.750 111 E HN 0.510 nan 8.360 nan 0.000 0.452 112 S N 0.609 116.302 115.700 -0.013 0.000 2.453 112 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 112 S C 2.172 176.762 174.600 -0.018 0.000 1.005 112 S CA 0.273 58.469 58.200 -0.007 0.000 0.949 112 S CB -0.377 62.824 63.200 0.001 0.000 0.774 112 S HN 0.116 nan 8.310 nan 0.000 0.510 113 L N 1.021 122.220 121.223 -0.040 0.000 2.093 113 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 113 L C 2.629 179.474 176.870 -0.042 0.000 1.085 113 L CA 1.255 56.063 54.840 -0.053 0.000 0.755 113 L CB -0.412 41.600 42.059 -0.078 0.000 0.904 113 L HN 0.294 nan 8.230 nan 0.000 0.435 114 K N 0.004 120.386 120.400 -0.029 0.000 2.211 114 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 114 K C 1.908 178.500 176.600 -0.013 0.000 1.047 114 K CA 1.217 57.493 56.287 -0.019 0.000 0.935 114 K CB -0.061 32.434 32.500 -0.007 0.000 0.728 114 K HN 0.364 nan 8.250 nan 0.000 0.452 115 I N -0.704 119.862 120.570 -0.007 0.000 2.703 115 I HA -0.056 4.114 4.170 -0.000 0.000 0.259 115 I C 0.943 177.066 176.117 0.010 0.000 1.151 115 I CA 0.525 61.828 61.300 0.005 0.000 1.470 115 I CB 0.527 38.536 38.000 0.014 0.000 1.112 115 I HN 0.044 nan 8.210 nan 0.000 0.437 116 T N -0.724 113.830 114.554 -0.001 0.000 3.087 116 T HA 0.240 4.590 4.350 -0.000 0.000 0.351 116 T C -2.456 172.193 174.700 -0.084 0.000 1.520 116 T CA -0.950 61.145 62.100 -0.008 0.000 1.111 116 T CB 1.744 70.683 68.868 0.117 0.000 1.353 116 T HN -0.286 nan 8.240 nan 0.000 0.481 117 P HA 0.144 nan 4.420 nan 0.000 0.222 117 P C 1.069 178.167 177.300 -0.337 0.000 1.147 117 P CA 0.735 63.646 63.100 -0.315 0.000 0.790 117 P CB -0.129 31.305 31.700 -0.444 0.000 0.780 118 F N -0.300 119.607 119.950 -0.071 0.000 2.641 118 F HA -0.000 4.527 4.527 -0.000 0.000 0.298 118 F C 2.261 178.006 175.800 -0.092 0.000 1.146 118 F CA 0.445 58.389 58.000 -0.094 0.000 1.464 118 F CB -0.891 38.061 39.000 -0.081 0.000 1.101 118 F HN -0.063 nan 8.300 nan 0.000 0.585 119 A N 0.966 123.814 122.820 0.047 0.000 2.067 119 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 119 A C 2.241 179.818 177.584 -0.012 0.000 1.158 119 A CA 1.378 53.425 52.037 0.017 0.000 0.661 119 A CB -0.818 18.179 19.000 -0.005 0.000 0.801 119 A HN 0.562 nan 8.150 nan 0.000 0.452 120 M N -1.191 118.381 119.600 -0.046 0.000 2.446 120 M HA 0.045 4.525 4.480 -0.000 0.000 0.263 120 M C 1.098 177.379 176.300 -0.032 0.000 1.066 120 M CA 1.516 56.788 55.300 -0.046 0.000 1.087 120 M CB -0.510 32.046 32.600 -0.073 0.000 1.406 120 M HN 0.223 nan 8.290 nan 0.000 0.459 121 L N 0.577 121.742 121.223 -0.096 0.000 2.552 121 L HA 0.110 4.450 4.340 -0.000 0.000 0.227 121 L C 1.355 178.284 176.870 0.099 0.000 1.146 121 L CA -0.177 54.536 54.840 -0.212 0.000 0.858 121 L CB -0.489 41.356 42.059 -0.357 0.000 0.969 121 L HN 0.397 nan 8.230 nan 0.000 0.451 122 S N 0.975 116.728 115.700 0.088 0.000 2.510 122 S HA 0.129 4.599 4.470 -0.000 0.000 0.279 122 S C 0.948 175.635 174.600 0.145 0.000 1.284 122 S CA -0.418 57.847 58.200 0.110 0.000 1.059 122 S CB 0.382 63.617 63.200 0.058 0.000 0.901 122 S HN 0.322 nan 8.310 nan 0.000 0.491 123 R N 3.280 123.866 120.500 0.144 0.000 2.694 123 R HA 0.208 4.548 4.340 -0.000 0.000 0.334 123 R C 0.065 176.397 176.300 0.052 0.000 1.143 123 R CA -0.301 55.856 56.100 0.095 0.000 1.073 123 R CB 0.239 30.574 30.300 0.058 0.000 1.366 123 R HN 0.431 nan 8.270 nan 0.000 0.577 124 S N 1.478 117.209 115.700 0.051 0.000 2.558 124 S HA 0.247 4.717 4.470 -0.000 0.000 0.288 124 S C 0.346 174.965 174.600 0.031 0.000 1.318 124 S CA -0.201 58.021 58.200 0.038 0.000 1.056 124 S CB 0.931 64.153 63.200 0.037 0.000 0.853 124 S HN 0.477 nan 8.310 nan 0.000 0.505 125 A N 1.629 124.464 122.820 0.026 0.000 2.330 125 A HA 0.918 5.238 4.320 -0.000 0.000 0.329 125 A C -0.328 177.272 177.584 0.026 0.000 1.135 125 A CA -0.509 51.542 52.037 0.023 0.000 0.817 125 A CB 1.331 20.340 19.000 0.016 0.000 1.269 125 A HN 1.135 nan 8.150 nan 0.000 0.469 126 A N -0.442 122.394 122.820 0.026 0.000 2.594 126 A HA 0.944 5.264 4.320 -0.000 0.000 0.295 126 A C -0.185 177.412 177.584 0.021 0.000 1.071 126 A CA 0.056 52.108 52.037 0.025 0.000 0.685 126 A CB 1.408 20.424 19.000 0.028 0.000 1.285 126 A HN 2.556 nan 8.150 nan 0.000 0.405 127 G N -0.548 108.264 108.800 0.019 0.000 2.342 127 G HA2 0.534 4.494 3.960 -0.000 0.000 0.297 127 G HA3 0.534 4.494 3.960 -0.000 0.000 0.297 127 G C -1.863 173.046 174.900 0.014 0.000 1.313 127 G CA -0.539 44.569 45.100 0.014 0.000 0.830 127 G HN 0.844 nan 8.290 nan 0.000 0.506 128 I N 0.619 121.196 120.570 0.011 0.000 2.406 128 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 128 I C 0.143 176.269 176.117 0.016 0.000 0.999 128 I CA -0.676 60.631 61.300 0.012 0.000 1.124 128 I CB 2.047 40.049 38.000 0.004 0.000 1.289 128 I HN 0.451 nan 8.210 nan 0.000 0.441 129 R N 5.228 125.742 120.500 0.023 0.000 2.388 129 R HA 0.629 4.969 4.340 -0.000 0.000 0.314 129 R C 0.504 176.821 176.300 0.029 0.000 0.959 129 R CA 0.361 56.476 56.100 0.025 0.000 0.851 129 R CB 1.183 31.502 30.300 0.031 0.000 1.168 129 R HN 0.880 nan 8.270 nan 0.000 0.472 130 G N 2.579 111.393 108.800 0.023 0.000 2.557 130 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.292 130 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.292 130 G C 0.052 174.967 174.900 0.024 0.000 1.162 130 G CA 0.388 45.503 45.100 0.025 0.000 0.964 130 G HN 0.814 nan 8.290 nan 0.000 0.541 131 S N 0.076 115.794 115.700 0.030 0.000 2.711 131 S HA 0.568 5.038 4.470 -0.000 0.000 0.247 131 S C 0.011 174.632 174.600 0.036 0.000 1.079 131 S CA 0.756 58.974 58.200 0.031 0.000 1.050 131 S CB 0.938 64.160 63.200 0.036 0.000 0.885 131 S HN 0.889 nan 8.310 nan 0.000 0.498 132 T N 2.935 117.512 114.554 0.038 0.000 2.794 132 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 132 T C -0.724 173.995 174.700 0.032 0.000 0.987 132 T CA -0.511 61.616 62.100 0.044 0.000 0.993 132 T CB 1.572 70.480 68.868 0.067 0.000 0.939 132 T HN 0.258 nan 8.240 nan 0.000 0.449 133 L N 4.503 125.739 121.223 0.020 0.000 2.289 133 L HA 0.631 4.971 4.340 -0.000 0.000 0.285 133 L C -1.028 175.861 176.870 0.031 0.000 1.049 133 L CA -0.425 54.422 54.840 0.012 0.000 0.804 133 L CB 0.349 42.399 42.059 -0.015 0.000 1.195 133 L HN 0.609 nan 8.230 nan 0.000 0.428 134 I N 6.464 127.055 120.570 0.035 0.000 2.436 134 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 134 I C -0.773 175.367 176.117 0.039 0.000 1.010 134 I CA -0.442 60.889 61.300 0.051 0.000 1.098 134 I CB 1.656 39.689 38.000 0.055 0.000 1.266 134 I HN 0.471 nan 8.210 nan 0.000 0.434 135 I N 5.258 125.854 120.570 0.044 0.000 2.499 135 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 135 I C -0.702 175.441 176.117 0.042 0.000 1.048 135 I CA -0.815 60.507 61.300 0.037 0.000 1.062 135 I CB 1.860 39.878 38.000 0.030 0.000 1.238 135 I HN 0.466 nan 8.210 nan 0.000 0.426 136 N N 7.115 125.837 118.700 0.037 0.000 2.514 136 N HA 0.598 5.338 4.740 -0.000 0.000 0.277 136 N C -0.730 174.802 175.510 0.036 0.000 1.126 136 N CA 0.060 53.132 53.050 0.037 0.000 0.978 136 N CB 1.269 39.775 38.487 0.032 0.000 1.106 136 N HN 0.518 nan 8.380 nan 0.000 0.461 137 M N 1.337 120.959 119.600 0.037 0.000 2.631 137 M HA 0.482 4.962 4.480 -0.000 0.000 0.288 137 M C -2.486 173.834 176.300 0.034 0.000 1.260 137 M CA -1.865 53.456 55.300 0.035 0.000 0.842 137 M CB 2.680 35.300 32.600 0.034 0.000 1.743 137 M HN 0.216 nan 8.290 nan 0.000 0.461 138 P HA 0.196 nan 4.420 nan 0.000 0.276 138 P C 0.374 177.690 177.300 0.026 0.000 1.252 138 P CA -0.231 62.887 63.100 0.031 0.000 0.802 138 P CB 0.455 32.172 31.700 0.029 0.000 1.035 139 G N 0.879 109.693 108.800 0.023 0.000 2.422 139 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 139 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 139 G C 0.374 175.281 174.900 0.013 0.000 1.140 139 G CA 0.063 45.174 45.100 0.018 0.000 0.775 139 G HN 0.546 nan 8.290 nan 0.000 0.545 140 N N 1.575 120.280 118.700 0.008 0.000 2.356 140 N HA 0.040 4.780 4.740 -0.000 0.000 0.252 140 N C -1.843 173.673 175.510 0.009 0.000 1.241 140 N CA -0.724 52.328 53.050 0.004 0.000 0.861 140 N CB 0.905 39.392 38.487 0.001 0.000 1.075 140 N HN 0.015 nan 8.380 nan 0.000 0.461 141 P HA -0.093 nan 4.420 nan 0.000 0.214 141 P C 0.903 178.210 177.300 0.011 0.000 1.162 141 P CA 1.149 64.255 63.100 0.010 0.000 0.879 141 P CB 0.243 31.948 31.700 0.008 0.000 0.786 142 N N -0.276 118.429 118.700 0.009 0.000 2.192 142 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 142 N C 1.670 177.188 175.510 0.013 0.000 1.013 142 N CA 1.607 54.663 53.050 0.010 0.000 0.863 142 N CB -0.766 37.727 38.487 0.009 0.000 0.990 142 N HN 0.112 nan 8.380 nan 0.000 0.430 143 A N 0.839 123.668 122.820 0.014 0.000 1.902 143 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 143 A C 2.525 180.120 177.584 0.019 0.000 1.181 143 A CA 1.366 53.414 52.037 0.017 0.000 0.623 143 A CB -0.738 18.273 19.000 0.019 0.000 0.818 143 A HN 0.109 nan 8.150 nan 0.000 0.443 144 V N 0.062 119.987 119.914 0.019 0.000 2.287 144 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 144 V C 3.025 179.130 176.094 0.018 0.000 1.053 144 V CA 2.045 64.358 62.300 0.021 0.000 1.027 144 V CB -1.515 30.321 31.823 0.021 0.000 0.646 144 V HN 0.611 nan 8.190 nan 0.000 0.447 145 A N -0.216 122.613 122.820 0.016 0.000 1.877 145 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 145 A C 2.195 179.788 177.584 0.015 0.000 1.186 145 A CA 2.087 54.133 52.037 0.015 0.000 0.620 145 A CB -0.535 18.473 19.000 0.013 0.000 0.822 145 A HN 0.607 nan 8.150 nan 0.000 0.443 146 E N -0.975 119.234 120.200 0.016 0.000 2.051 146 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 146 E C 2.047 178.658 176.600 0.018 0.000 0.991 146 E CA 1.526 57.936 56.400 0.016 0.000 0.799 146 E CB -0.337 29.373 29.700 0.016 0.000 0.748 146 E HN 0.665 nan 8.360 nan 0.000 0.449 147 C N -0.011 119.301 119.300 0.019 0.000 2.440 147 C HA -0.042 4.418 4.460 -0.000 0.000 0.278 147 C C 2.625 177.628 174.990 0.021 0.000 1.295 147 C CA 0.478 59.508 59.018 0.021 0.000 1.738 147 C CB -0.484 27.270 27.740 0.023 0.000 1.987 147 C HN 0.468 nan 8.230 nan 0.000 0.492 148 M N 0.975 120.587 119.600 0.019 0.000 2.236 148 M HA -0.052 4.428 4.480 -0.000 0.000 0.266 148 M C 2.108 178.418 176.300 0.016 0.000 1.070 148 M CA 1.504 56.813 55.300 0.016 0.000 1.137 148 M CB -0.642 31.967 32.600 0.015 0.000 1.378 148 M HN 0.405 nan 8.290 nan 0.000 0.426 149 E N -0.252 119.958 120.200 0.017 0.000 2.085 149 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 149 E C 1.784 178.396 176.600 0.020 0.000 0.994 149 E CA 1.493 57.903 56.400 0.017 0.000 0.801 149 E CB -0.145 29.564 29.700 0.016 0.000 0.743 149 E HN 0.615 nan 8.360 nan 0.000 0.453 150 A N 0.644 123.478 122.820 0.023 0.000 1.930 150 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 150 A C 2.126 179.730 177.584 0.032 0.000 1.175 150 A CA 0.908 52.963 52.037 0.030 0.000 0.627 150 A CB -0.351 18.669 19.000 0.034 0.000 0.815 150 A HN 0.309 nan 8.150 nan 0.000 0.443 151 L N -1.091 120.148 121.223 0.027 0.000 2.375 151 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 151 L C 2.256 179.136 176.870 0.017 0.000 1.108 151 L CA -0.020 54.834 54.840 0.023 0.000 0.830 151 L CB -0.256 41.814 42.059 0.018 0.000 0.959 151 L HN 0.293 nan 8.230 nan 0.000 0.457 152 L N 1.244 122.476 121.223 0.016 0.000 2.043 152 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 152 L C -0.252 176.627 176.870 0.015 0.000 1.075 152 L CA 2.186 57.033 54.840 0.012 0.000 0.752 152 L CB -1.697 40.370 42.059 0.013 0.000 0.891 152 L HN 0.113 nan 8.230 nan 0.000 0.432 153 P HA -0.115 nan 4.420 nan 0.000 0.220 153 P C 0.802 178.120 177.300 0.030 0.000 1.144 153 P CA 1.722 64.834 63.100 0.021 0.000 0.800 153 P CB 0.013 31.726 31.700 0.022 0.000 0.772 154 A N -2.591 120.248 122.820 0.031 0.000 2.456 154 A HA 0.170 4.490 4.320 -0.000 0.000 0.237 154 A C 1.612 179.214 177.584 0.029 0.000 1.217 154 A CA -0.088 51.977 52.037 0.047 0.000 0.962 154 A CB -0.731 18.291 19.000 0.037 0.000 1.079 154 A HN 0.023 nan 8.150 nan 0.000 0.536 155 L N 0.673 121.897 121.223 0.002 0.000 2.093 155 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 155 L C 2.231 179.055 176.870 -0.077 0.000 1.085 155 L CA 2.295 57.112 54.840 -0.037 0.000 0.755 155 L CB -0.470 41.566 42.059 -0.038 0.000 0.904 155 L HN 0.497 nan 8.230 nan 0.000 0.435 156 K N -1.629 118.746 120.400 -0.041 0.000 2.002 156 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 156 K C 2.295 178.901 176.600 0.010 0.000 1.048 156 K CA 1.616 57.872 56.287 -0.053 0.000 0.930 156 K CB -0.331 32.182 32.500 0.023 0.000 0.714 156 K HN 0.337 nan 8.250 nan 0.000 0.438 157 H N 0.369 119.409 119.070 -0.049 0.000 2.422 157 H HA -0.039 4.517 4.556 0.000 0.000 0.298 157 H C 1.633 176.932 175.328 -0.049 0.000 1.098 157 H CA 1.634 57.663 56.048 -0.031 0.000 1.315 157 H CB -0.260 29.492 29.762 -0.016 0.000 1.382 157 H HN 0.396 nan 8.280 nan 0.000 0.523 158 A N 0.209 122.985 122.820 -0.074 0.000 1.898 158 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 158 A C 2.649 180.151 177.584 -0.137 0.000 1.181 158 A CA 1.281 53.238 52.037 -0.132 0.000 0.620 158 A CB -0.759 18.183 19.000 -0.096 0.000 0.819 158 A HN 0.428 nan 8.150 nan 0.000 0.442 159 L N -0.759 120.341 121.223 -0.204 0.000 2.141 159 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 159 L C 2.594 179.384 176.870 -0.134 0.000 1.094 159 L CA 1.692 56.346 54.840 -0.311 0.000 0.763 159 L CB -0.421 41.129 42.059 -0.848 0.000 0.908 159 L HN 0.419 nan 8.230 nan 0.000 0.437 160 K N 0.140 120.517 120.400 -0.038 0.000 2.025 160 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 160 K C 2.177 178.819 176.600 0.069 0.000 1.049 160 K CA 1.403 57.766 56.287 0.127 0.000 0.933 160 K CB 0.015 32.635 32.500 0.199 0.000 0.714 160 K HN 0.321 nan 8.250 nan 0.000 0.438 161 Q N 0.147 119.937 119.800 -0.017 0.000 2.170 161 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 161 Q C 1.976 177.962 176.000 -0.024 0.000 0.976 161 Q CA 1.193 56.965 55.803 -0.052 0.000 0.858 161 Q CB 0.021 28.661 28.738 -0.163 0.000 0.907 161 Q HN 0.394 nan 8.270 nan 0.000 0.433 162 I N 0.273 120.832 120.570 -0.020 0.000 2.676 162 I HA -0.227 3.943 4.170 -0.000 0.000 0.259 162 I C 1.945 178.078 176.117 0.026 0.000 1.194 162 I CA 0.968 62.266 61.300 -0.003 0.000 1.473 162 I CB -0.033 37.960 38.000 -0.011 0.000 1.096 162 I HN 0.098 nan 8.210 nan 0.000 0.443 163 K N 0.389 120.820 120.400 0.053 0.000 2.098 163 K HA 0.129 4.449 4.320 -0.000 0.000 0.203 163 K C 1.410 178.036 176.600 0.044 0.000 1.051 163 K CA 0.886 57.211 56.287 0.063 0.000 0.957 163 K CB 0.124 32.685 32.500 0.101 0.000 0.738 163 K HN 0.453 nan 8.250 nan 0.000 0.447 164 G N 0.594 109.419 108.800 0.042 0.000 3.110 164 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.238 164 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.238 164 G C -0.342 174.584 174.900 0.043 0.000 1.647 164 G CA 0.148 45.268 45.100 0.033 0.000 1.146 164 G HN 0.577 nan 8.290 nan 0.000 0.545 165 D N 0.000 120.422 120.400 0.037 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 165 D CA 0.000 nan 54.000 nan 0.000 0.868 165 D CB 0.000 nan 40.800 nan 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683