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 1eav_1_F DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEX DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVXXQES LKITPFAXLS RSAAGIRGST LIINXPGNPN AVAECXEALL DATA SEQUENCE PALKHALKQI 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 0.000 174.870 174.900 -0.049 0.000 0.946 3 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 4 P HA 0.341 nan 4.420 nan 0.000 0.264 4 P C 0.396 177.648 177.300 -0.080 0.000 1.193 4 P CA 0.274 63.343 63.100 -0.052 0.000 0.763 4 P CB 1.928 33.608 31.700 -0.033 0.000 0.810 5 E N 1.893 122.010 120.200 -0.139 0.000 2.024 5 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 5 E C -0.243 176.234 176.600 -0.206 0.000 0.974 5 E CA 0.344 56.595 56.400 -0.249 0.000 0.810 5 E CB -0.026 29.410 29.700 -0.441 0.000 0.775 5 E HN 0.552 nan 8.360 nan 0.000 0.453 6 Y N 1.420 121.710 120.300 -0.017 0.000 2.365 6 Y HA 0.207 4.757 4.550 0.000 0.000 0.340 6 Y C -0.167 175.712 175.900 -0.035 0.000 1.016 6 Y CA -0.737 57.351 58.100 -0.021 0.000 1.196 6 Y CB 1.035 39.486 38.460 -0.014 0.000 1.167 6 Y HN -0.182 nan 8.280 nan 0.000 0.509 7 K N 3.745 124.225 120.400 0.133 0.000 2.262 7 K HA 0.430 4.750 4.320 -0.000 0.000 0.282 7 K C -0.993 175.598 176.600 -0.016 0.000 1.066 7 K CA -0.484 55.817 56.287 0.023 0.000 0.901 7 K CB 1.233 33.722 32.500 -0.019 0.000 1.089 7 K HN 0.346 nan 8.250 nan 0.000 0.476 8 V N 2.131 122.018 119.914 -0.045 0.000 2.581 8 V HA 0.655 4.775 4.120 -0.000 0.000 0.303 8 V C -0.268 175.728 176.094 -0.163 0.000 1.041 8 V CA -0.855 61.402 62.300 -0.073 0.000 0.907 8 V CB 1.573 33.377 31.823 -0.033 0.000 0.994 8 V HN 0.889 nan 8.190 nan 0.000 0.442 9 A N 5.228 127.918 122.820 -0.216 0.000 2.435 9 A HA 0.930 5.250 4.320 -0.000 0.000 0.304 9 A C -1.048 176.453 177.584 -0.139 0.000 1.064 9 A CA -0.588 51.197 52.037 -0.419 0.000 0.727 9 A CB 1.421 19.802 19.000 -1.032 0.000 1.284 9 A HN 0.712 nan 8.150 nan 0.000 0.415 10 I N 2.176 122.721 120.570 -0.043 0.000 2.478 10 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 10 I C -1.358 174.938 176.117 0.298 0.000 1.042 10 I CA -0.574 60.811 61.300 0.141 0.000 1.067 10 I CB 1.775 39.814 38.000 0.065 0.000 1.233 10 I HN 0.544 nan 8.210 nan 0.000 0.431 11 L N 6.471 127.875 121.223 0.302 0.000 2.280 11 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 11 L C -0.115 176.822 176.870 0.111 0.000 1.023 11 L CA 0.289 55.269 54.840 0.232 0.000 0.819 11 L CB 1.543 43.682 42.059 0.134 0.000 1.212 11 L HN 0.474 nan 8.230 nan 0.000 0.420 12 T N 4.699 119.306 114.554 0.088 0.000 2.771 12 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 12 T C -0.448 174.269 174.700 0.027 0.000 0.954 12 T CA -0.231 61.901 62.100 0.053 0.000 1.045 12 T CB 0.906 69.804 68.868 0.051 0.000 0.917 12 T HN 0.350 nan 8.240 nan 0.000 0.484 13 V N 3.575 123.501 119.914 0.020 0.000 2.384 13 V HA 0.768 4.888 4.120 -0.000 0.000 0.287 13 V C -0.037 176.061 176.094 0.008 0.000 1.020 13 V CA -0.511 61.793 62.300 0.005 0.000 0.850 13 V CB 1.448 33.272 31.823 0.001 0.000 0.987 13 V HN 0.928 nan 8.190 nan 0.000 0.436 14 S N 2.869 118.571 115.700 0.003 0.000 2.467 14 S HA 0.176 4.646 4.470 -0.000 0.000 0.320 14 S C 0.148 174.749 174.600 0.002 0.000 0.940 14 S CA -0.611 57.592 58.200 0.005 0.000 0.896 14 S CB 1.161 64.366 63.200 0.009 0.000 1.172 14 S HN 0.715 nan 8.310 nan 0.000 0.450 15 D N 3.030 123.430 120.400 0.000 0.000 2.116 15 D HA -0.088 4.552 4.640 -0.000 0.000 0.193 15 D C 1.879 178.179 176.300 0.001 0.000 0.998 15 D CA 2.218 56.217 54.000 -0.001 0.000 0.836 15 D CB -0.353 40.446 40.800 -0.001 0.000 0.951 15 D HN 0.677 nan 8.370 nan 0.000 0.449 16 T N 0.492 115.047 114.554 0.002 0.000 2.607 16 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 16 T C 2.229 176.931 174.700 0.004 0.000 1.049 16 T CA 1.471 63.572 62.100 0.003 0.000 1.162 16 T CB -0.555 68.315 68.868 0.003 0.000 0.863 16 T HN -0.032 nan 8.240 nan 0.000 0.424 17 V N 1.232 121.150 119.914 0.006 0.000 2.295 17 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 17 V C 2.731 178.829 176.094 0.008 0.000 1.049 17 V CA 2.023 64.328 62.300 0.008 0.000 1.024 17 V CB -0.912 30.919 31.823 0.012 0.000 0.648 17 V HN 0.561 nan 8.190 nan 0.000 0.447 18 S N 0.371 116.075 115.700 0.005 0.000 2.400 18 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 18 S C 1.853 176.455 174.600 0.002 0.000 1.025 18 S CA 1.556 59.758 58.200 0.003 0.000 0.993 18 S CB -0.318 62.880 63.200 -0.003 0.000 0.808 18 S HN 0.625 nan 8.310 nan 0.000 0.478 19 A N -0.343 122.478 122.820 0.002 0.000 2.238 19 A HA 0.488 4.808 4.320 -0.000 0.000 0.208 19 A C 1.767 179.353 177.584 0.003 0.000 1.177 19 A CA 0.906 52.944 52.037 0.001 0.000 0.804 19 A CB -1.221 17.779 19.000 0.000 0.000 0.823 19 A HN 1.408 nan 8.150 nan 0.000 0.482 20 G N -1.726 107.076 108.800 0.005 0.000 2.189 20 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.267 20 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.267 20 G C 1.053 175.956 174.900 0.004 0.000 0.975 20 G CA 0.735 45.838 45.100 0.005 0.000 0.644 20 G HN 1.503 nan 8.290 nan 0.000 0.537 21 A N -0.408 122.414 122.820 0.003 0.000 2.235 21 A HA 0.609 4.929 4.320 -0.000 0.000 0.208 21 A C 1.477 179.062 177.584 0.003 0.000 1.172 21 A CA 1.591 53.630 52.037 0.002 0.000 0.786 21 A CB -0.087 18.914 19.000 0.002 0.000 0.804 21 A HN 2.148 nan 8.150 nan 0.000 0.479 22 G N -1.258 107.545 108.800 0.004 0.000 2.506 22 G HA2 0.509 4.469 3.960 -0.000 0.000 0.292 22 G HA3 0.509 4.469 3.960 -0.000 0.000 0.292 22 G C -3.422 171.482 174.900 0.006 0.000 1.425 22 G CA -0.450 44.652 45.100 0.004 0.000 0.788 22 G HN 0.028 nan 8.290 nan 0.000 0.490 23 P HA 0.490 nan 4.420 nan 0.000 0.289 23 P C -1.581 175.725 177.300 0.010 0.000 1.300 23 P CA -0.388 62.718 63.100 0.009 0.000 0.828 23 P CB 2.415 34.119 31.700 0.007 0.000 1.235 24 D N -0.108 120.299 120.400 0.013 0.000 2.381 24 D HA 0.202 4.842 4.640 -0.000 0.000 0.235 24 D C 0.630 176.938 176.300 0.014 0.000 1.068 24 D CA -0.382 53.627 54.000 0.016 0.000 0.832 24 D CB 0.833 41.645 40.800 0.022 0.000 1.101 24 D HN 0.187 nan 8.370 nan 0.000 0.515 25 R N 1.659 122.166 120.500 0.012 0.000 2.308 25 R HA 0.062 4.402 4.340 -0.000 0.000 0.202 25 R C 1.645 177.953 176.300 0.012 0.000 0.898 25 R CA 0.277 56.383 56.100 0.010 0.000 1.046 25 R CB 0.377 30.681 30.300 0.007 0.000 1.026 25 R HN 0.393 nan 8.270 nan 0.000 0.512 26 S N -0.045 115.664 115.700 0.015 0.000 2.441 26 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 26 S C 2.152 176.765 174.600 0.022 0.000 1.043 26 S CA 0.492 58.703 58.200 0.018 0.000 0.948 26 S CB -0.285 62.926 63.200 0.019 0.000 0.810 26 S HN 0.307 nan 8.310 nan 0.000 0.504 27 G N 3.781 112.598 108.800 0.027 0.000 2.599 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 -0.193 174.721 174.900 0.024 0.000 1.193 27 G CA 1.442 46.561 45.100 0.032 0.000 0.778 27 G HN 0.588 nan 8.290 nan 0.000 0.589 28 P HA -0.083 nan 4.420 nan 0.000 0.218 28 P C 1.462 178.770 177.300 0.013 0.000 1.149 28 P CA 0.903 64.012 63.100 0.015 0.000 0.817 28 P CB -0.021 31.686 31.700 0.013 0.000 0.785 29 R N 0.259 120.767 120.500 0.014 0.000 2.092 29 R HA 0.041 4.381 4.340 -0.000 0.000 0.231 29 R C 2.440 178.748 176.300 0.014 0.000 1.119 29 R CA 1.393 57.501 56.100 0.012 0.000 0.970 29 R CB -1.977 28.330 30.300 0.012 0.000 0.864 29 R HN 0.186 nan 8.270 nan 0.000 0.440 30 A N 0.990 123.820 122.820 0.017 0.000 1.858 30 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 30 A C 2.496 180.088 177.584 0.014 0.000 1.190 30 A CA 1.633 53.681 52.037 0.018 0.000 0.617 30 A CB -0.811 18.204 19.000 0.024 0.000 0.827 30 A HN 0.064 nan 8.150 nan 0.000 0.443 31 V N 0.437 120.359 119.914 0.013 0.000 2.278 31 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 31 V C 2.974 179.072 176.094 0.006 0.000 1.062 31 V CA 2.636 64.940 62.300 0.007 0.000 1.038 31 V CB -0.840 30.986 31.823 0.005 0.000 0.646 31 V HN 0.786 nan 8.190 nan 0.000 0.447 32 S N -0.902 114.803 115.700 0.008 0.000 2.406 32 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 32 S C 1.938 176.543 174.600 0.009 0.000 1.020 32 S CA 1.519 59.723 58.200 0.008 0.000 0.965 32 S CB -0.065 63.139 63.200 0.007 0.000 0.798 32 S HN 0.312 nan 8.310 nan 0.000 0.488 33 V N 1.701 121.622 119.914 0.011 0.000 2.343 33 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 33 V C 2.616 178.718 176.094 0.013 0.000 1.051 33 V CA 1.774 64.081 62.300 0.012 0.000 1.036 33 V CB -0.740 31.091 31.823 0.014 0.000 0.654 33 V HN 0.468 nan 8.190 nan 0.000 0.451 34 V N 0.127 120.048 119.914 0.012 0.000 2.287 34 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 34 V C 2.254 178.357 176.094 0.015 0.000 1.053 34 V CA 2.385 64.694 62.300 0.014 0.000 1.027 34 V CB -0.718 31.111 31.823 0.009 0.000 0.646 34 V HN 0.538 nan 8.190 nan 0.000 0.447 35 D N 0.131 120.537 120.400 0.011 0.000 2.084 35 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 35 D C 2.345 178.652 176.300 0.012 0.000 0.990 35 D CA 1.835 55.841 54.000 0.010 0.000 0.826 35 D CB -0.400 40.404 40.800 0.006 0.000 0.971 35 D HN 0.476 nan 8.370 nan 0.000 0.453 36 S N -0.935 114.772 115.700 0.011 0.000 2.528 36 S HA -0.068 4.402 4.470 -0.000 0.000 0.244 36 S C 1.540 176.149 174.600 0.015 0.000 0.982 36 S CA 1.077 59.285 58.200 0.012 0.000 0.953 36 S CB -0.100 63.107 63.200 0.010 0.000 0.754 36 S HN -0.001 nan 8.310 nan 0.000 0.529 37 S N 0.043 115.754 115.700 0.019 0.000 2.559 37 S HA 0.234 4.704 4.470 -0.000 0.000 0.226 37 S C 1.526 176.146 174.600 0.033 0.000 1.000 37 S CA 0.343 58.557 58.200 0.024 0.000 0.948 37 S CB 0.001 63.215 63.200 0.024 0.000 0.870 37 S HN 0.621 nan 8.310 nan 0.000 0.497 38 S N 2.500 118.220 115.700 0.033 0.000 2.393 38 S HA -0.294 4.176 4.470 -0.000 0.000 0.234 38 S C 1.814 176.442 174.600 0.046 0.000 1.064 38 S CA 2.121 60.346 58.200 0.043 0.000 1.088 38 S CB -0.313 62.904 63.200 0.028 0.000 0.939 38 S HN 0.694 nan 8.310 nan 0.000 0.448 39 E N 0.166 120.385 120.200 0.032 0.000 2.007 39 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 39 E C 2.119 178.743 176.600 0.040 0.000 0.999 39 E CA 1.272 57.689 56.400 0.028 0.000 0.811 39 E CB -0.199 29.512 29.700 0.019 0.000 0.762 39 E HN 0.470 nan 8.360 nan 0.000 0.450 40 K N -0.033 120.390 120.400 0.038 0.000 2.442 40 K HA -0.065 4.255 4.320 -0.000 0.000 0.198 40 K C 1.673 178.308 176.600 0.058 0.000 1.044 40 K CA 0.430 56.742 56.287 0.041 0.000 0.948 40 K CB 0.045 32.563 32.500 0.031 0.000 0.762 40 K HN 0.259 nan 8.250 nan 0.000 0.472 41 L N -0.598 120.669 121.223 0.074 0.000 2.607 41 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 41 L C 0.877 177.864 176.870 0.195 0.000 1.123 41 L CA 0.176 55.078 54.840 0.104 0.000 0.890 41 L CB 0.449 42.567 42.059 0.099 0.000 1.103 41 L HN 0.382 nan 8.230 nan 0.000 0.468 42 G N -0.262 108.630 108.800 0.154 0.000 2.141 42 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.231 42 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.231 42 G C 0.592 175.535 174.900 0.072 0.000 0.984 42 G CA -0.088 45.110 45.100 0.164 0.000 0.660 42 G HN 0.756 nan 8.290 nan 0.000 0.525 43 G N -1.300 107.543 108.800 0.073 0.000 3.421 43 G HA2 0.509 4.469 3.960 -0.000 0.000 0.656 43 G HA3 0.509 4.469 3.960 -0.000 0.000 0.656 43 G C 0.025 174.959 174.900 0.056 0.000 1.007 43 G CA 0.850 45.960 45.100 0.017 0.000 0.811 43 G HN 2.486 nan 8.290 nan 0.000 0.433 44 A N 2.294 125.165 122.820 0.084 0.000 2.594 44 A HA 0.984 5.304 4.320 -0.000 0.000 0.295 44 A C -0.376 177.242 177.584 0.056 0.000 1.071 44 A CA -0.051 52.060 52.037 0.122 0.000 0.685 44 A CB 2.136 21.248 19.000 0.186 0.000 1.285 44 A HN 1.350 nan 8.150 nan 0.000 0.405 45 K N 0.634 121.058 120.400 0.039 0.000 2.532 45 K HA 0.629 4.949 4.320 -0.000 0.000 0.265 45 K C -1.726 174.865 176.600 -0.014 0.000 0.948 45 K CA -0.584 55.707 56.287 0.007 0.000 0.842 45 K CB 2.332 34.829 32.500 -0.006 0.000 1.392 45 K HN 0.518 nan 8.250 nan 0.000 0.436 46 V N 3.936 123.834 119.914 -0.027 0.000 2.406 46 V HA 0.111 4.231 4.120 -0.000 0.000 0.272 46 V C 0.863 176.915 176.094 -0.070 0.000 1.043 46 V CA -0.243 62.025 62.300 -0.054 0.000 0.915 46 V CB 1.104 32.902 31.823 -0.042 0.000 0.988 46 V HN 0.686 nan 8.190 nan 0.000 0.466 47 V N 1.757 121.603 119.914 -0.113 0.000 3.528 47 V HA 0.823 4.943 4.120 -0.000 0.000 0.294 47 V C 0.430 176.436 176.094 -0.147 0.000 1.404 47 V CA 0.533 62.765 62.300 -0.113 0.000 1.065 47 V CB 0.162 31.916 31.823 -0.116 0.000 0.904 47 V HN 0.937 nan 8.190 nan 0.000 0.435 48 A N 0.462 123.160 122.820 -0.204 0.000 2.594 48 A HA 0.800 5.120 4.320 -0.000 0.000 0.296 48 A C -0.342 177.122 177.584 -0.199 0.000 1.061 48 A CA 0.248 52.150 52.037 -0.226 0.000 0.689 48 A CB 1.383 20.136 19.000 -0.411 0.000 1.280 48 A HN 0.946 nan 8.150 nan 0.000 0.406 49 T N -1.319 113.223 114.554 -0.021 0.000 2.864 49 T HA 1.024 5.374 4.350 -0.000 0.000 0.299 49 T C -0.360 174.509 174.700 0.282 0.000 1.166 49 T CA -0.049 62.121 62.100 0.117 0.000 1.007 49 T CB 1.651 70.566 68.868 0.079 0.000 1.219 49 T HN 2.542 nan 8.240 nan 0.000 0.506 50 A N 0.470 123.499 122.820 0.347 0.000 2.599 50 A HA 0.815 5.135 4.320 -0.000 0.000 0.290 50 A C -1.578 176.084 177.584 0.130 0.000 1.101 50 A CA -0.785 51.393 52.037 0.235 0.000 0.674 50 A CB 1.499 20.640 19.000 0.236 0.000 1.277 50 A HN 1.169 nan 8.150 nan 0.000 0.419 51 V N 0.281 120.233 119.914 0.063 0.000 2.789 51 V HA 0.762 4.882 4.120 -0.000 0.000 0.311 51 V C -0.494 175.598 176.094 -0.005 0.000 1.073 51 V CA -0.239 62.079 62.300 0.030 0.000 0.921 51 V CB 1.681 33.523 31.823 0.031 0.000 1.009 51 V HN 1.601 nan 8.190 nan 0.000 0.426 52 V N 2.275 122.178 119.914 -0.019 0.000 3.114 52 V HA 0.805 4.925 4.120 -0.000 0.000 0.308 52 V C -2.929 173.151 176.094 -0.023 0.000 1.168 52 V CA -2.365 59.914 62.300 -0.035 0.000 1.015 52 V CB 2.257 34.039 31.823 -0.069 0.000 1.050 52 V HN 0.657 nan 8.190 nan 0.000 0.433 53 P HA 0.295 nan 4.420 nan 0.000 0.279 53 P C -0.855 176.434 177.300 -0.018 0.000 1.282 53 P CA -0.223 62.867 63.100 -0.016 0.000 0.788 53 P CB 0.421 32.111 31.700 -0.016 0.000 1.139 54 D N 1.222 121.614 120.400 -0.012 0.000 2.498 54 D HA 0.128 4.768 4.640 -0.000 0.000 0.229 54 D C -0.186 176.104 176.300 -0.016 0.000 1.188 54 D CA 0.706 54.698 54.000 -0.012 0.000 1.028 54 D CB -0.035 40.761 40.800 -0.005 0.000 1.087 54 D HN 0.356 nan 8.370 nan 0.000 0.510 55 E N 0.198 120.384 120.200 -0.024 0.000 2.311 55 E HA 0.079 4.429 4.350 -0.000 0.000 0.281 55 E C 1.241 177.822 176.600 -0.032 0.000 0.905 55 E CA -0.540 55.845 56.400 -0.025 0.000 0.778 55 E CB 2.244 31.929 29.700 -0.026 0.000 1.240 55 E HN 0.016 nan 8.360 nan 0.000 0.410 56 V N 0.237 120.133 119.914 -0.030 0.000 2.343 56 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 56 V C 1.589 177.659 176.094 -0.040 0.000 1.051 56 V CA 1.286 63.566 62.300 -0.034 0.000 1.036 56 V CB -0.335 31.471 31.823 -0.029 0.000 0.654 56 V HN 0.578 nan 8.190 nan 0.000 0.451 57 E N 0.489 120.667 120.200 -0.038 0.000 2.110 57 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 57 E C 2.414 178.981 176.600 -0.055 0.000 0.988 57 E CA 0.954 57.329 56.400 -0.042 0.000 0.804 57 E CB -0.381 29.299 29.700 -0.035 0.000 0.745 57 E HN 0.516 nan 8.360 nan 0.000 0.458 58 R N 0.492 120.958 120.500 -0.055 0.000 2.115 58 R HA 0.019 4.359 4.340 -0.000 0.000 0.230 58 R C 2.419 178.661 176.300 -0.097 0.000 1.111 58 R CA 0.519 56.577 56.100 -0.071 0.000 0.976 58 R CB -0.534 29.731 30.300 -0.059 0.000 0.870 58 R HN 0.302 nan 8.270 nan 0.000 0.445 59 I N 0.538 121.058 120.570 -0.084 0.000 2.233 59 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 59 I C 2.322 178.368 176.117 -0.118 0.000 1.093 59 I CA 1.047 62.285 61.300 -0.104 0.000 1.380 59 I CB -0.339 37.618 38.000 -0.072 0.000 1.067 59 I HN 0.068 nan 8.210 nan 0.000 0.413 60 K N 0.949 121.298 120.400 -0.086 0.000 2.020 60 K HA -0.240 4.080 4.320 -0.000 0.000 0.212 60 K C 1.775 178.315 176.600 -0.099 0.000 1.050 60 K CA 2.098 58.340 56.287 -0.076 0.000 0.929 60 K CB -0.297 32.170 32.500 -0.053 0.000 0.714 60 K HN 0.264 nan 8.250 nan 0.000 0.443 61 D N 0.709 121.045 120.400 -0.107 0.000 2.106 61 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 61 D C 1.853 178.039 176.300 -0.190 0.000 0.997 61 D CA 1.065 54.994 54.000 -0.119 0.000 0.834 61 D CB -0.192 40.542 40.800 -0.110 0.000 0.956 61 D HN 0.095 nan 8.370 nan 0.000 0.448 62 I N 0.633 121.026 120.570 -0.295 0.000 2.252 62 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 62 I C 2.534 178.350 176.117 -0.502 0.000 1.102 62 I CA 0.645 61.604 61.300 -0.568 0.000 1.385 62 I CB -1.112 36.379 38.000 -0.848 0.000 1.064 62 I HN 0.078 nan 8.210 nan 0.000 0.414 63 L N -0.194 120.862 121.223 -0.279 0.000 2.046 63 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 63 L C 2.630 179.480 176.870 -0.035 0.000 1.077 63 L CA 1.389 56.166 54.840 -0.106 0.000 0.747 63 L CB -0.612 41.412 42.059 -0.058 0.000 0.896 63 L HN 0.305 nan 8.230 nan 0.000 0.432 64 Q N 0.099 119.861 119.800 -0.063 0.000 1.967 64 Q HA -0.274 4.066 4.340 -0.000 0.000 0.202 64 Q C 2.286 178.288 176.000 0.003 0.000 0.985 64 Q CA 2.007 57.796 55.803 -0.023 0.000 0.839 64 Q CB -0.119 28.599 28.738 -0.034 0.000 0.906 64 Q HN 0.299 nan 8.270 nan 0.000 0.423 65 K N -0.295 120.084 120.400 -0.035 0.000 2.044 65 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 65 K C 1.720 178.422 176.600 0.170 0.000 1.049 65 K CA 1.662 57.965 56.287 0.026 0.000 0.927 65 K CB -0.112 32.368 32.500 -0.033 0.000 0.713 65 K HN 0.260 nan 8.250 nan 0.000 0.443 66 W N 0.842 122.144 121.300 0.004 0.000 2.467 66 W HA 0.048 4.708 4.660 0.000 0.000 0.275 66 W C 2.329 178.851 176.519 0.006 0.000 1.239 66 W CA 0.463 57.812 57.345 0.006 0.000 1.266 66 W CB -0.811 28.653 29.460 0.006 0.000 1.112 66 W HN 0.129 nan 8.180 nan 0.000 0.576 67 S N 0.033 115.864 115.700 0.217 0.000 2.348 67 S HA -0.112 4.358 4.470 -0.000 0.000 0.219 67 S C 1.288 175.941 174.600 0.089 0.000 1.033 67 S CA 1.460 59.737 58.200 0.128 0.000 0.974 67 S CB -0.190 63.063 63.200 0.088 0.000 0.868 67 S HN 0.093 nan 8.310 nan 0.000 0.459 68 D N 0.686 121.131 120.400 0.076 0.000 2.183 68 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 68 D C 1.919 178.254 176.300 0.058 0.000 0.962 68 D CA 0.640 54.673 54.000 0.054 0.000 0.849 68 D CB -0.201 40.622 40.800 0.038 0.000 0.978 68 D HN 0.223 nan 8.370 nan 0.000 0.488 69 V N 0.987 120.947 119.914 0.076 0.000 2.492 69 V HA -0.036 4.084 4.120 -0.000 0.000 0.241 69 V C 1.534 177.673 176.094 0.074 0.000 1.041 69 V CA 1.106 63.448 62.300 0.070 0.000 1.057 69 V CB -0.073 31.794 31.823 0.074 0.000 0.711 69 V HN 0.019 nan 8.190 nan 0.000 0.468 70 D N -0.664 119.800 120.400 0.106 0.000 2.347 70 D HA 0.084 4.724 4.640 -0.000 0.000 0.213 70 D C 0.665 176.990 176.300 0.042 0.000 0.985 70 D CA 0.225 54.269 54.000 0.073 0.000 0.879 70 D CB 0.282 41.129 40.800 0.078 0.000 0.919 70 D HN 0.571 nan 8.370 nan 0.000 0.526 74 L N 1.975 123.183 121.223 -0.025 0.000 2.528 74 L HA 0.524 4.864 4.340 -0.000 0.000 0.267 74 L C -1.929 174.941 176.870 0.001 0.000 0.961 74 L CA -0.427 54.397 54.840 -0.027 0.000 0.866 74 L CB 1.583 43.607 42.059 -0.059 0.000 1.248 74 L HN -0.079 nan 8.230 nan 0.000 0.404 75 I N 5.867 126.466 120.570 0.048 0.000 2.362 75 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 75 I C -0.730 175.446 176.117 0.097 0.000 0.994 75 I CA -0.512 60.855 61.300 0.111 0.000 1.158 75 I CB 1.602 39.727 38.000 0.209 0.000 1.315 75 I HN 0.469 nan 8.210 nan 0.000 0.451 76 L N 6.041 127.323 121.223 0.098 0.000 2.307 76 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 76 L C 0.182 177.115 176.870 0.106 0.000 1.023 76 L CA -0.550 54.337 54.840 0.078 0.000 0.810 76 L CB 1.926 44.017 42.059 0.053 0.000 1.231 76 L HN 0.584 nan 8.230 nan 0.000 0.423 77 T N 1.085 115.687 114.554 0.081 0.000 2.888 77 T HA 0.783 5.133 4.350 -0.000 0.000 0.284 77 T C -0.591 174.141 174.700 0.054 0.000 1.017 77 T CA -0.790 61.355 62.100 0.075 0.000 1.022 77 T CB 1.665 70.563 68.868 0.050 0.000 1.013 77 T HN 0.360 nan 8.240 nan 0.000 0.465 78 L N 1.944 123.197 121.223 0.049 0.000 2.381 78 L HA 0.747 5.087 4.340 -0.000 0.000 0.274 78 L C 0.686 177.574 176.870 0.031 0.000 0.988 78 L CA -0.610 54.253 54.840 0.039 0.000 0.824 78 L CB 1.446 43.529 42.059 0.040 0.000 1.263 78 L HN 1.337 nan 8.230 nan 0.000 0.410 79 G N 1.095 109.912 108.800 0.028 0.000 2.707 79 G HA2 0.279 4.239 3.960 -0.000 0.000 0.686 79 G HA3 0.279 4.239 3.960 -0.000 0.000 0.686 79 G C 0.441 175.355 174.900 0.024 0.000 1.315 79 G CA -0.237 44.877 45.100 0.025 0.000 0.832 79 G HN 1.434 nan 8.290 nan 0.000 0.573 80 G N -1.813 107.001 108.800 0.024 0.000 2.179 80 G HA2 0.065 4.025 3.960 -0.000 0.000 0.257 80 G HA3 0.065 4.025 3.960 -0.000 0.000 0.257 80 G C 1.180 176.097 174.900 0.028 0.000 1.010 80 G CA 1.852 46.965 45.100 0.022 0.000 0.736 80 G HN 2.620 nan 8.290 nan 0.000 0.513 81 T N -2.450 112.130 114.554 0.043 0.000 3.092 81 T HA 0.574 4.924 4.350 -0.000 0.000 0.258 81 T C 1.395 176.158 174.700 0.105 0.000 1.031 81 T CA 0.960 63.094 62.100 0.057 0.000 0.925 81 T CB 1.072 69.974 68.868 0.056 0.000 1.036 81 T HN 1.156 nan 8.240 nan 0.000 0.544 82 G N 0.476 109.352 108.800 0.127 0.000 2.574 82 G HA2 0.501 4.461 3.960 -0.000 0.000 0.248 82 G HA3 0.501 4.461 3.960 -0.000 0.000 0.248 82 G C -0.212 174.896 174.900 0.346 0.000 1.422 82 G CA -0.767 44.475 45.100 0.238 0.000 1.051 82 G HN 0.162 nan 8.290 nan 0.000 0.560 83 F N 0.028 119.986 119.950 0.013 0.000 2.746 83 F HA 0.260 4.787 4.527 -0.000 0.000 0.297 83 F C 1.958 177.763 175.800 0.007 0.000 1.113 83 F CA -0.438 57.568 58.000 0.011 0.000 1.367 83 F CB -0.388 38.622 39.000 0.016 0.000 1.111 83 F HN 0.058 nan 8.300 nan 0.000 0.590 84 T N 3.367 118.033 114.554 0.187 0.000 2.939 84 T HA -0.024 4.326 4.350 -0.000 0.000 0.319 84 T C -1.252 173.483 174.700 0.058 0.000 1.082 84 T CA -0.559 61.600 62.100 0.098 0.000 1.133 84 T CB 0.808 69.719 68.868 0.071 0.000 1.019 84 T HN -0.055 nan 8.240 nan 0.000 0.548 85 P HA 0.004 nan 4.420 nan 0.000 0.223 85 P C 1.359 178.663 177.300 0.007 0.000 1.151 85 P CA 0.680 63.788 63.100 0.013 0.000 0.787 85 P CB 0.235 31.941 31.700 0.011 0.000 0.788 86 R N -0.407 120.101 120.500 0.013 0.000 2.275 86 R HA 0.052 4.392 4.340 -0.000 0.000 0.199 86 R C -0.050 176.254 176.300 0.005 0.000 0.989 86 R CA 0.492 56.596 56.100 0.006 0.000 1.016 86 R CB -0.589 29.715 30.300 0.006 0.000 0.918 86 R HN 0.289 nan 8.270 nan 0.000 0.473 87 D N 1.359 121.767 120.400 0.013 0.000 2.346 87 D HA 0.019 4.659 4.640 -0.000 0.000 0.260 87 D C 1.079 177.377 176.300 -0.004 0.000 1.252 87 D CA 0.285 54.293 54.000 0.014 0.000 0.895 87 D CB 1.378 42.199 40.800 0.035 0.000 1.097 87 D HN -0.023 nan 8.370 nan 0.000 0.489 88 V N -0.115 119.794 119.914 -0.008 0.000 3.329 88 V HA 0.059 4.179 4.120 -0.000 0.000 0.317 88 V C 1.526 177.610 176.094 -0.016 0.000 1.495 88 V CA -0.304 61.986 62.300 -0.017 0.000 1.105 88 V CB 0.357 32.168 31.823 -0.019 0.000 0.985 88 V HN 0.263 nan 8.190 nan 0.000 0.475 89 T N 2.452 117.001 114.554 -0.009 0.000 2.720 89 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 89 T C -0.272 174.423 174.700 -0.009 0.000 1.037 89 T CA 2.779 64.875 62.100 -0.008 0.000 1.144 89 T CB -0.950 67.919 68.868 0.002 0.000 0.864 89 T HN 0.533 nan 8.240 nan 0.000 0.444 90 P HA 0.001 nan 4.420 nan 0.000 0.217 90 P C 1.245 178.536 177.300 -0.016 0.000 1.150 90 P CA 1.040 64.135 63.100 -0.008 0.000 0.832 90 P CB -0.022 31.672 31.700 -0.011 0.000 0.787 91 E N -0.130 120.056 120.200 -0.023 0.000 2.110 91 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 91 E C 2.131 178.718 176.600 -0.022 0.000 0.988 91 E CA 1.481 57.866 56.400 -0.025 0.000 0.804 91 E CB -1.270 28.413 29.700 -0.030 0.000 0.745 91 E HN 0.159 nan 8.360 nan 0.000 0.458 92 A N 0.085 122.892 122.820 -0.022 0.000 1.930 92 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 92 A C 2.298 179.869 177.584 -0.021 0.000 1.175 92 A CA 1.827 53.848 52.037 -0.025 0.000 0.627 92 A CB -0.823 18.158 19.000 -0.032 0.000 0.815 92 A HN 0.265 nan 8.150 nan 0.000 0.443 93 T N -0.239 114.306 114.554 -0.015 0.000 2.915 93 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 93 T C 1.864 176.560 174.700 -0.006 0.000 1.071 93 T CA 1.631 63.726 62.100 -0.008 0.000 1.132 93 T CB -0.108 68.759 68.868 -0.001 0.000 0.878 93 T HN 0.505 nan 8.240 nan 0.000 0.479 94 K N 0.803 121.197 120.400 -0.009 0.000 2.155 94 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 94 K C 2.204 178.799 176.600 -0.009 0.000 1.052 94 K CA 0.756 57.039 56.287 -0.007 0.000 0.948 94 K CB 0.031 32.524 32.500 -0.011 0.000 0.728 94 K HN 0.167 nan 8.250 nan 0.000 0.448 95 K N 0.357 120.750 120.400 -0.012 0.000 2.442 95 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 95 K C 1.562 178.155 176.600 -0.011 0.000 1.042 95 K CA 1.053 57.332 56.287 -0.013 0.000 0.958 95 K CB 0.342 32.832 32.500 -0.017 0.000 0.766 95 K HN 0.129 nan 8.250 nan 0.000 0.474 96 V N -1.879 118.029 119.914 -0.009 0.000 3.562 96 V HA 0.223 4.343 4.120 -0.000 0.000 0.270 96 V C 0.583 176.677 176.094 0.001 0.000 1.418 96 V CA -0.576 61.721 62.300 -0.006 0.000 1.033 96 V CB -0.330 31.488 31.823 -0.009 0.000 0.820 96 V HN 0.118 nan 8.190 nan 0.000 0.441 97 I N -0.774 119.797 120.570 0.002 0.000 2.823 97 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 97 I C 0.899 177.018 176.117 0.003 0.000 1.091 97 I CA 0.002 61.305 61.300 0.005 0.000 1.365 97 I CB 1.270 39.273 38.000 0.006 0.000 1.427 97 I HN 0.050 nan 8.210 nan 0.000 0.583 98 E N 2.598 122.800 120.200 0.003 0.000 2.364 98 E HA 0.232 4.582 4.350 -0.000 0.000 0.203 98 E C -0.313 176.287 176.600 0.001 0.000 0.888 98 E CA 0.043 56.444 56.400 0.002 0.000 0.989 98 E CB 0.571 30.273 29.700 0.003 0.000 0.985 98 E HN 0.586 nan 8.360 nan 0.000 0.499 99 R N 1.479 121.980 120.500 0.001 0.000 2.502 99 R HA 0.324 4.664 4.340 -0.000 0.000 0.300 99 R C -0.866 175.435 176.300 0.001 0.000 0.984 99 R CA -0.321 55.779 56.100 -0.001 0.000 0.882 99 R CB 2.079 32.377 30.300 -0.004 0.000 1.180 99 R HN 0.011 nan 8.270 nan 0.000 0.444 100 E N 1.169 121.371 120.200 0.003 0.000 2.349 100 E HA 0.146 4.496 4.350 -0.000 0.000 0.262 100 E C -0.032 176.573 176.600 0.007 0.000 1.088 100 E CA -0.218 56.187 56.400 0.007 0.000 0.899 100 E CB 1.133 30.839 29.700 0.010 0.000 1.044 100 E HN 0.534 nan 8.360 nan 0.000 0.420 101 T N -1.148 113.413 114.554 0.012 0.000 3.410 101 T HA 0.244 4.594 4.350 -0.000 0.000 0.328 101 T C -2.358 172.360 174.700 0.031 0.000 1.567 101 T CA -1.674 60.434 62.100 0.013 0.000 1.626 101 T CB 0.708 69.580 68.868 0.006 0.000 0.939 101 T HN 0.138 nan 8.240 nan 0.000 0.656 102 P HA 0.056 nan 4.420 nan 0.000 0.223 102 P C 1.919 179.281 177.300 0.103 0.000 1.151 102 P CA 0.724 63.865 63.100 0.070 0.000 0.787 102 P CB -0.257 31.485 31.700 0.069 0.000 0.788 103 G N 0.501 109.340 108.800 0.064 0.000 2.422 103 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 103 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 103 G C 1.542 176.512 174.900 0.116 0.000 1.146 103 G CA 0.491 45.631 45.100 0.067 0.000 0.769 103 G HN 0.233 nan 8.290 nan 0.000 0.547 104 L N 0.056 121.326 121.223 0.078 0.000 2.017 104 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 104 L C 2.926 179.854 176.870 0.096 0.000 1.073 104 L CA 0.736 55.620 54.840 0.073 0.000 0.745 104 L CB -0.568 41.516 42.059 0.041 0.000 0.894 104 L HN 0.184 nan 8.230 nan 0.000 0.432 105 L N -1.213 120.065 121.223 0.092 0.000 2.079 105 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 105 L C 2.594 179.522 176.870 0.096 0.000 1.081 105 L CA 1.425 56.310 54.840 0.076 0.000 0.752 105 L CB -0.711 41.384 42.059 0.060 0.000 0.896 105 L HN 0.183 nan 8.230 nan 0.000 0.433 106 F N 0.462 120.419 119.950 0.011 0.000 2.113 106 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 106 F C 1.570 177.377 175.800 0.011 0.000 1.103 106 F CA 0.616 58.623 58.000 0.011 0.000 1.248 106 F CB 0.121 39.126 39.000 0.008 0.000 0.999 106 F HN -0.294 nan 8.300 nan 0.000 0.475 111 E N 1.071 121.266 120.200 -0.009 0.000 2.085 111 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 111 E C 1.838 178.437 176.600 -0.002 0.000 0.994 111 E CA 1.980 58.384 56.400 0.007 0.000 0.801 111 E CB -0.127 29.585 29.700 0.021 0.000 0.743 111 E HN 0.500 nan 8.360 nan 0.000 0.453 112 S N 0.678 116.373 115.700 -0.008 0.000 2.428 112 S HA 0.009 4.479 4.470 -0.000 0.000 0.230 112 S C 2.141 176.738 174.600 -0.006 0.000 1.014 112 S CA 0.279 58.479 58.200 -0.001 0.000 0.957 112 S CB -0.406 62.798 63.200 0.006 0.000 0.784 112 S HN 0.137 nan 8.310 nan 0.000 0.499 113 L N 0.661 121.867 121.223 -0.027 0.000 2.353 113 L HA 0.024 4.364 4.340 -0.000 0.000 0.220 113 L C 2.400 179.255 176.870 -0.026 0.000 1.133 113 L CA 1.041 55.858 54.840 -0.038 0.000 0.798 113 L CB -0.283 41.739 42.059 -0.063 0.000 0.922 113 L HN 0.334 nan 8.230 nan 0.000 0.445 114 K N -0.316 120.076 120.400 -0.013 0.000 2.305 114 K HA 0.020 4.340 4.320 -0.000 0.000 0.199 114 K C 1.884 178.484 176.600 0.001 0.000 1.047 114 K CA 0.719 57.002 56.287 -0.006 0.000 0.976 114 K CB 0.250 32.751 32.500 0.001 0.000 0.765 114 K HN 0.289 nan 8.250 nan 0.000 0.474 115 I N -0.380 120.195 120.570 0.008 0.000 2.585 115 I HA -0.065 4.105 4.170 -0.000 0.000 0.254 115 I C 0.952 177.088 176.117 0.031 0.000 1.129 115 I CA 0.559 61.870 61.300 0.019 0.000 1.455 115 I CB 0.626 38.640 38.000 0.023 0.000 1.111 115 I HN 0.016 nan 8.210 nan 0.000 0.433 116 T N -1.151 113.422 114.554 0.032 0.000 2.893 116 T HA 0.242 4.592 4.350 -0.000 0.000 0.337 116 T C -2.433 172.262 174.700 -0.009 0.000 1.587 116 T CA -1.066 61.066 62.100 0.053 0.000 1.066 116 T CB 1.707 70.675 68.868 0.166 0.000 1.414 116 T HN -0.290 nan 8.240 nan 0.000 0.488 117 P HA 0.165 nan 4.420 nan 0.000 0.223 117 P C 1.165 178.285 177.300 -0.299 0.000 1.151 117 P CA 0.684 63.631 63.100 -0.255 0.000 0.787 117 P CB -0.163 31.285 31.700 -0.420 0.000 0.788 118 F N 0.036 119.950 119.950 -0.060 0.000 2.641 118 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 118 F C 1.794 177.550 175.800 -0.073 0.000 1.146 118 F CA -0.069 57.883 58.000 -0.081 0.000 1.464 118 F CB -1.010 37.946 39.000 -0.074 0.000 1.101 118 F HN -0.104 nan 8.300 nan 0.000 0.585 122 S N 1.369 117.153 115.700 0.140 0.000 2.564 122 S HA 0.332 4.802 4.470 -0.000 0.000 0.278 122 S C 0.759 175.450 174.600 0.153 0.000 1.333 122 S CA -0.083 58.194 58.200 0.129 0.000 1.048 122 S CB 0.837 64.078 63.200 0.069 0.000 0.900 122 S HN 0.354 nan 8.310 nan 0.000 0.505 123 R N 2.651 123.223 120.500 0.121 0.000 2.652 123 R HA 0.227 4.567 4.340 -0.000 0.000 0.372 123 R C -0.016 176.302 176.300 0.032 0.000 1.104 123 R CA -0.294 55.841 56.100 0.059 0.000 1.072 123 R CB 0.387 30.689 30.300 0.003 0.000 1.367 123 R HN 0.511 nan 8.270 nan 0.000 0.577 124 S N 1.519 117.243 115.700 0.040 0.000 2.561 124 S HA 0.178 4.648 4.470 -0.000 0.000 0.294 124 S C 0.326 174.939 174.600 0.022 0.000 1.294 124 S CA 0.001 58.219 58.200 0.029 0.000 1.055 124 S CB 0.756 63.975 63.200 0.032 0.000 0.819 124 S HN 0.469 nan 8.310 nan 0.000 0.503 125 A N 1.808 124.639 122.820 0.018 0.000 2.346 125 A HA 0.982 5.302 4.320 -0.000 0.000 0.313 125 A C -0.341 177.255 177.584 0.019 0.000 1.140 125 A CA -0.279 51.767 52.037 0.016 0.000 0.826 125 A CB 1.507 20.512 19.000 0.008 0.000 1.332 125 A HN 1.299 nan 8.150 nan 0.000 0.457 126 A N -1.226 121.605 122.820 0.019 0.000 2.597 126 A HA 0.907 5.227 4.320 -0.000 0.000 0.292 126 A C -0.254 177.340 177.584 0.015 0.000 1.057 126 A CA 0.146 52.194 52.037 0.019 0.000 0.674 126 A CB 0.804 19.818 19.000 0.023 0.000 1.278 126 A HN 2.742 nan 8.150 nan 0.000 0.416 127 G N -0.783 108.024 108.800 0.012 0.000 2.320 127 G HA2 0.531 4.491 3.960 -0.000 0.000 0.297 127 G HA3 0.531 4.491 3.960 -0.000 0.000 0.297 127 G C -1.629 173.274 174.900 0.005 0.000 1.344 127 G CA -0.386 44.719 45.100 0.008 0.000 0.851 127 G HN 0.980 nan 8.290 nan 0.000 0.567 128 I N 0.227 120.798 120.570 0.002 0.000 2.498 128 I HA 0.674 4.844 4.170 -0.000 0.000 0.301 128 I C 0.413 176.534 176.117 0.007 0.000 0.984 128 I CA -0.803 60.498 61.300 0.001 0.000 1.204 128 I CB 2.017 40.013 38.000 -0.006 0.000 1.362 128 I HN 0.501 nan 8.210 nan 0.000 0.471 129 R N 3.900 124.408 120.500 0.013 0.000 2.483 129 R HA 0.539 4.879 4.340 -0.000 0.000 0.303 129 R C 0.311 176.622 176.300 0.019 0.000 0.987 129 R CA 0.298 56.407 56.100 0.016 0.000 0.881 129 R CB 1.377 31.690 30.300 0.022 0.000 1.177 129 R HN 0.898 nan 8.270 nan 0.000 0.451 130 G N 2.461 111.269 108.800 0.015 0.000 2.602 130 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.310 130 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.310 130 G C 0.024 174.932 174.900 0.012 0.000 1.183 130 G CA 0.528 45.637 45.100 0.016 0.000 0.979 130 G HN 0.726 nan 8.290 nan 0.000 0.545 131 S N 0.139 115.849 115.700 0.017 0.000 2.624 131 S HA 0.543 5.013 4.470 -0.000 0.000 0.246 131 S C -0.013 174.594 174.600 0.012 0.000 1.072 131 S CA 0.633 58.839 58.200 0.011 0.000 1.045 131 S CB 0.996 64.207 63.200 0.017 0.000 0.851 131 S HN 0.796 nan 8.310 nan 0.000 0.480 132 T N 3.134 117.699 114.554 0.017 0.000 2.758 132 T HA 0.464 4.814 4.350 -0.000 0.000 0.285 132 T C -0.555 174.152 174.700 0.010 0.000 0.981 132 T CA -0.441 61.672 62.100 0.021 0.000 0.965 132 T CB 1.166 70.064 68.868 0.051 0.000 0.927 132 T HN 0.305 nan 8.240 nan 0.000 0.448 133 L N 5.960 127.178 121.223 -0.009 0.000 2.281 133 L HA 0.554 4.894 4.340 -0.000 0.000 0.285 133 L C -0.871 176.005 176.870 0.010 0.000 1.074 133 L CA -0.014 54.818 54.840 -0.013 0.000 0.817 133 L CB -0.020 42.012 42.059 -0.044 0.000 1.168 133 L HN 0.585 nan 8.230 nan 0.000 0.434 134 I N 6.681 127.263 120.570 0.020 0.000 2.378 134 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 134 I C -0.568 175.566 176.117 0.029 0.000 0.992 134 I CA -0.469 60.853 61.300 0.037 0.000 1.154 134 I CB 1.534 39.559 38.000 0.043 0.000 1.315 134 I HN 0.514 nan 8.210 nan 0.000 0.448 135 I N 5.708 126.298 120.570 0.034 0.000 2.466 135 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 135 I C -0.383 175.756 176.117 0.035 0.000 1.026 135 I CA -0.728 60.590 61.300 0.029 0.000 1.078 135 I CB 1.734 39.748 38.000 0.023 0.000 1.249 135 I HN 0.522 nan 8.210 nan 0.000 0.429 139 G N 1.003 109.818 108.800 0.024 0.000 2.499 139 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.221 139 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.221 139 G C 0.386 175.295 174.900 0.014 0.000 1.109 139 G CA 0.268 45.380 45.100 0.019 0.000 0.749 139 G HN 0.673 nan 8.290 nan 0.000 0.568 140 N N 1.114 119.820 118.700 0.011 0.000 2.412 140 N HA 0.076 4.816 4.740 -0.000 0.000 0.254 140 N C -1.764 173.751 175.510 0.009 0.000 1.232 140 N CA -0.961 52.092 53.050 0.005 0.000 0.880 140 N CB 1.003 39.491 38.487 0.002 0.000 1.076 140 N HN -0.008 nan 8.380 nan 0.000 0.458 141 P HA -0.065 nan 4.420 nan 0.000 0.218 141 P C 0.659 177.964 177.300 0.009 0.000 1.149 141 P CA 1.169 64.274 63.100 0.009 0.000 0.817 141 P CB 0.351 32.055 31.700 0.006 0.000 0.785 142 N N -0.765 117.939 118.700 0.007 0.000 2.416 142 N HA 0.015 4.755 4.740 -0.000 0.000 0.177 142 N C 1.654 177.171 175.510 0.012 0.000 1.036 142 N CA 0.894 53.950 53.050 0.009 0.000 0.901 142 N CB -0.534 37.957 38.487 0.006 0.000 0.976 142 N HN 0.043 nan 8.380 nan 0.000 0.444 143 A N 1.317 124.145 122.820 0.013 0.000 1.859 143 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 143 A C 2.363 179.958 177.584 0.018 0.000 1.198 143 A CA 1.965 54.011 52.037 0.016 0.000 0.629 143 A CB -0.999 18.011 19.000 0.018 0.000 0.830 143 A HN 0.099 nan 8.150 nan 0.000 0.446 144 V N -0.292 119.633 119.914 0.018 0.000 2.568 144 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 144 V C 2.861 178.965 176.094 0.018 0.000 1.072 144 V CA 1.939 64.251 62.300 0.019 0.000 1.084 144 V CB -1.625 30.210 31.823 0.020 0.000 0.676 144 V HN 0.640 nan 8.190 nan 0.000 0.469 145 A N 0.322 123.151 122.820 0.016 0.000 1.872 145 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 145 A C 2.224 179.817 177.584 0.016 0.000 1.187 145 A CA 1.626 53.672 52.037 0.015 0.000 0.614 145 A CB -0.406 18.602 19.000 0.013 0.000 0.826 145 A HN 0.590 nan 8.150 nan 0.000 0.442 146 E N -0.675 119.535 120.200 0.016 0.000 2.072 146 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 146 E C 0.929 177.540 176.600 0.019 0.000 0.985 146 E CA 0.513 56.923 56.400 0.017 0.000 0.801 146 E CB -0.374 29.336 29.700 0.017 0.000 0.750 146 E HN 0.582 nan 8.360 nan 0.000 0.452 150 A N 1.103 123.938 122.820 0.026 0.000 1.970 150 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 150 A C 1.884 179.489 177.584 0.035 0.000 1.170 150 A CA 0.773 52.829 52.037 0.032 0.000 0.645 150 A CB -0.209 18.811 19.000 0.034 0.000 0.816 150 A HN 0.261 nan 8.150 nan 0.000 0.447 151 L N -1.283 119.958 121.223 0.030 0.000 2.354 151 L HA 0.066 4.406 4.340 -0.000 0.000 0.212 151 L C 2.179 179.064 176.870 0.025 0.000 1.091 151 L CA 0.020 54.877 54.840 0.028 0.000 0.828 151 L CB -0.196 41.876 42.059 0.022 0.000 0.973 151 L HN 0.289 nan 8.230 nan 0.000 0.461 152 L N 1.241 122.478 121.223 0.023 0.000 2.129 152 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 152 L C -0.425 176.462 176.870 0.028 0.000 1.087 152 L CA 2.019 56.873 54.840 0.023 0.000 0.757 152 L CB -1.408 40.665 42.059 0.023 0.000 0.896 152 L HN 0.131 nan 8.230 nan 0.000 0.434 153 P HA -0.061 nan 4.420 nan 0.000 0.225 153 P C 0.607 177.930 177.300 0.038 0.000 1.148 153 P CA 1.500 64.618 63.100 0.030 0.000 0.779 153 P CB 0.076 31.792 31.700 0.027 0.000 0.780 154 A N -2.421 120.423 122.820 0.041 0.000 2.606 154 A HA 0.177 4.497 4.320 -0.000 0.000 0.230 154 A C 1.435 179.047 177.584 0.046 0.000 1.279 154 A CA -0.099 51.974 52.037 0.058 0.000 1.010 154 A CB -0.778 18.253 19.000 0.052 0.000 1.271 154 A HN 0.058 nan 8.150 nan 0.000 0.584 155 L N 0.750 121.985 121.223 0.020 0.000 2.201 155 L HA 0.002 4.342 4.340 -0.000 0.000 0.212 155 L C 2.084 178.931 176.870 -0.039 0.000 1.105 155 L CA 2.337 57.167 54.840 -0.018 0.000 0.775 155 L CB -0.430 41.617 42.059 -0.021 0.000 0.913 155 L HN 0.490 nan 8.230 nan 0.000 0.440 156 K N -1.438 118.972 120.400 0.016 0.000 1.985 156 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 156 K C 2.293 178.942 176.600 0.082 0.000 1.047 156 K CA 1.735 58.052 56.287 0.050 0.000 0.932 156 K CB -0.368 32.193 32.500 0.102 0.000 0.716 156 K HN 0.377 nan 8.250 nan 0.000 0.439 157 H N 0.241 119.313 119.070 0.004 0.000 2.422 157 H HA -0.005 4.551 4.556 -0.000 0.000 0.298 157 H C 1.609 176.928 175.328 -0.015 0.000 1.098 157 H CA 1.636 57.689 56.048 0.008 0.000 1.315 157 H CB -0.300 29.467 29.762 0.008 0.000 1.382 157 H HN 0.410 nan 8.280 nan 0.000 0.523 158 A N 0.164 122.940 122.820 -0.074 0.000 1.902 158 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 158 A C 2.519 180.003 177.584 -0.167 0.000 1.181 158 A CA 1.638 53.592 52.037 -0.138 0.000 0.623 158 A CB -0.784 18.164 19.000 -0.088 0.000 0.818 158 A HN 0.454 nan 8.150 nan 0.000 0.443 159 L N -1.098 119.996 121.223 -0.215 0.000 2.179 159 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 159 L C 2.507 179.275 176.870 -0.169 0.000 1.096 159 L CA 1.345 55.981 54.840 -0.339 0.000 0.779 159 L CB -0.305 41.242 42.059 -0.854 0.000 0.922 159 L HN 0.387 nan 8.230 nan 0.000 0.443 160 K N 0.308 120.686 120.400 -0.037 0.000 2.026 160 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 160 K C 2.110 178.712 176.600 0.002 0.000 1.048 160 K CA 1.491 57.836 56.287 0.097 0.000 0.929 160 K CB -0.002 32.595 32.500 0.161 0.000 0.713 160 K HN 0.331 nan 8.250 nan 0.000 0.439 161 Q N 0.260 119.989 119.800 -0.119 0.000 2.291 161 Q HA -0.074 4.266 4.340 -0.000 0.000 0.206 161 Q C 0.782 176.740 176.000 -0.070 0.000 0.976 161 Q CA 0.703 56.426 55.803 -0.133 0.000 0.875 161 Q CB -0.050 28.538 28.738 -0.250 0.000 0.927 161 Q HN 0.363 nan 8.270 nan 0.000 0.450 162 I N 0.000 120.533 120.570 -0.061 0.000 2.984 162 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 162 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 162 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494