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 1hl5_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSXXH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.059 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 T N 1.207 115.798 114.554 0.062 0.000 2.904 2 T HA 0.564 4.914 4.350 0.000 0.000 0.290 2 T C 0.056 174.811 174.700 0.093 0.000 1.018 2 T CA -0.044 62.094 62.100 0.062 0.000 1.075 2 T CB 1.127 70.022 68.868 0.044 0.000 0.986 2 T HN 0.569 nan 8.240 nan 0.000 0.523 3 K N 0.267 120.718 120.400 0.086 0.000 2.426 3 K HA 0.769 5.089 4.320 0.000 0.000 0.251 3 K C -0.879 175.771 176.600 0.085 0.000 0.941 3 K CA -0.836 55.521 56.287 0.117 0.000 0.808 3 K CB 2.461 35.030 32.500 0.116 0.000 1.265 3 K HN 0.740 nan 8.250 nan 0.000 0.432 4 A N 1.009 123.903 122.820 0.124 0.000 2.564 4 A HA 0.878 5.198 4.320 0.000 0.000 0.288 4 A C -1.679 176.012 177.584 0.179 0.000 1.164 4 A CA -0.732 51.354 52.037 0.081 0.000 0.712 4 A CB 1.985 20.944 19.000 -0.069 0.000 1.303 4 A HN 0.406 nan 8.150 nan 0.000 0.418 5 V N -1.183 118.812 119.914 0.136 0.000 3.178 5 V HA 0.673 4.793 4.120 0.000 0.000 0.302 5 V C -1.606 174.564 176.094 0.128 0.000 1.262 5 V CA -0.235 62.141 62.300 0.127 0.000 1.030 5 V CB 1.843 33.673 31.823 0.013 0.000 1.074 5 V HN 1.769 nan 8.190 nan 0.000 0.438 6 C N 4.927 124.301 119.300 0.123 0.000 2.642 6 C HA 0.765 5.225 4.460 0.000 0.000 0.344 6 C C -0.971 174.039 174.990 0.034 0.000 1.110 6 C CA -0.317 58.760 59.018 0.099 0.000 1.298 6 C CB 0.829 28.695 27.740 0.211 0.000 1.827 6 C HN 0.821 nan 8.230 nan 0.000 0.467 7 V N 7.186 127.107 119.914 0.012 0.000 2.350 7 V HA 0.432 4.552 4.120 0.000 0.000 0.276 7 V C -0.351 175.742 176.094 -0.002 0.000 1.028 7 V CA -0.303 61.995 62.300 -0.004 0.000 0.860 7 V CB 1.068 32.885 31.823 -0.011 0.000 0.990 7 V HN 0.675 nan 8.190 nan 0.000 0.453 8 L N 6.977 128.199 121.223 -0.002 0.000 2.292 8 L HA 0.656 4.996 4.340 0.000 0.000 0.284 8 L C 0.215 177.075 176.870 -0.017 0.000 1.065 8 L CA 0.167 55.004 54.840 -0.004 0.000 0.806 8 L CB 0.892 42.958 42.059 0.010 0.000 1.175 8 L HN 0.453 nan 8.230 nan 0.000 0.431 9 K N 1.480 121.867 120.400 -0.022 0.000 2.512 9 K HA 0.905 5.225 4.320 0.000 0.000 0.263 9 K C -0.254 176.328 176.600 -0.029 0.000 0.966 9 K CA -0.683 55.589 56.287 -0.024 0.000 0.851 9 K CB 2.364 34.852 32.500 -0.020 0.000 1.395 9 K HN 0.677 nan 8.250 nan 0.000 0.440 10 G N -0.255 108.529 108.800 -0.028 0.000 2.782 10 G HA2 0.258 4.218 3.960 0.000 0.000 0.304 10 G HA3 0.258 4.218 3.960 0.000 0.000 0.304 10 G C -0.759 174.129 174.900 -0.021 0.000 1.315 10 G CA -0.436 44.647 45.100 -0.029 0.000 0.791 10 G HN 0.373 nan 8.290 nan 0.000 0.519 11 D N -0.217 120.173 120.400 -0.017 0.000 2.349 11 D HA 0.168 4.808 4.640 0.000 0.000 0.215 11 D C 1.379 177.673 176.300 -0.010 0.000 1.016 11 D CA 0.836 54.829 54.000 -0.012 0.000 0.870 11 D CB 0.825 41.620 40.800 -0.008 0.000 0.917 11 D HN 0.426 nan 8.370 nan 0.000 0.524 12 G N 1.171 109.963 108.800 -0.012 0.000 2.857 12 G HA2 0.329 4.289 3.960 0.000 0.000 0.217 12 G HA3 0.329 4.289 3.960 0.000 0.000 0.217 12 G C -1.707 173.184 174.900 -0.015 0.000 1.357 12 G CA -0.570 44.524 45.100 -0.010 0.000 1.033 12 G HN -0.116 nan 8.290 nan 0.000 0.571 13 P HA 0.159 nan 4.420 nan 0.000 0.255 13 P C 0.064 177.346 177.300 -0.030 0.000 1.248 13 P CA -0.027 63.061 63.100 -0.020 0.000 0.807 13 P CB 0.309 31.999 31.700 -0.017 0.000 1.150 14 V N 2.638 122.530 119.914 -0.037 0.000 2.488 14 V HA 0.185 4.305 4.120 0.000 0.000 0.277 14 V C 0.446 176.514 176.094 -0.043 0.000 1.046 14 V CA 0.229 62.497 62.300 -0.053 0.000 0.986 14 V CB 0.146 31.928 31.823 -0.068 0.000 0.989 14 V HN 0.303 nan 8.190 nan 0.000 0.475 15 Q N 3.866 123.640 119.800 -0.043 0.000 2.472 15 Q HA 0.845 5.185 4.340 0.000 0.000 0.281 15 Q C -0.529 175.449 176.000 -0.036 0.000 0.997 15 Q CA -0.781 55.002 55.803 -0.034 0.000 0.828 15 Q CB 2.586 31.307 28.738 -0.027 0.000 1.443 15 Q HN 0.825 nan 8.270 nan 0.000 0.390 16 G N 0.455 109.237 108.800 -0.030 0.000 2.340 16 G HA2 0.534 4.494 3.960 0.000 0.000 0.299 16 G HA3 0.534 4.494 3.960 0.000 0.000 0.299 16 G C -1.877 173.002 174.900 -0.036 0.000 1.291 16 G CA -0.850 44.228 45.100 -0.036 0.000 0.841 16 G HN 0.567 nan 8.290 nan 0.000 0.500 17 I N 0.745 121.280 120.570 -0.057 0.000 2.499 17 I HA 0.459 4.629 4.170 0.000 0.000 0.288 17 I C -0.907 175.127 176.117 -0.139 0.000 1.048 17 I CA -0.814 60.439 61.300 -0.079 0.000 1.062 17 I CB 2.048 39.997 38.000 -0.085 0.000 1.238 17 I HN 0.175 nan 8.210 nan 0.000 0.426 18 I N 5.026 125.505 120.570 -0.150 0.000 2.465 18 I HA 0.379 4.549 4.170 0.000 0.000 0.291 18 I C -0.495 175.346 176.117 -0.460 0.000 1.014 18 I CA -0.691 60.426 61.300 -0.304 0.000 1.093 18 I CB 1.725 39.619 38.000 -0.177 0.000 1.267 18 I HN 0.585 nan 8.210 nan 0.000 0.431 19 N N 5.224 123.420 118.700 -0.839 0.000 2.417 19 N HA 0.688 5.428 4.740 0.000 0.000 0.300 19 N C -1.366 173.580 175.510 -0.940 0.000 1.102 19 N CA -0.347 52.156 53.050 -0.912 0.000 0.886 19 N CB 1.688 39.176 38.487 -1.666 0.000 1.203 19 N HN 0.230 nan 8.380 nan 0.000 0.496 20 F N 0.135 119.923 119.950 -0.270 0.000 2.540 20 F HA 0.448 4.975 4.527 0.000 0.000 0.317 20 F C 0.018 175.898 175.800 0.134 0.000 1.104 20 F CA -0.750 57.250 58.000 -0.000 0.000 0.913 20 F CB 1.990 40.999 39.000 0.014 0.000 1.170 20 F HN 0.340 nan 8.300 nan 0.000 0.450 21 E N 2.225 122.701 120.200 0.459 0.000 2.278 21 E HA 0.306 4.656 4.350 0.000 0.000 0.272 21 E C -1.747 175.003 176.600 0.250 0.000 0.890 21 E CA -0.687 55.928 56.400 0.358 0.000 0.770 21 E CB 1.926 31.883 29.700 0.429 0.000 1.212 21 E HN 0.728 nan 8.360 nan 0.000 0.415 22 Q N 4.776 124.682 119.800 0.176 0.000 2.347 22 Q HA 0.266 4.606 4.340 0.000 0.000 0.265 22 Q C -0.003 176.051 176.000 0.090 0.000 1.024 22 Q CA -0.407 55.473 55.803 0.127 0.000 0.731 22 Q CB 1.112 29.917 28.738 0.113 0.000 1.245 22 Q HN 0.547 nan 8.270 nan 0.000 0.472 23 K N 1.800 122.245 120.400 0.074 0.000 2.097 23 K HA -0.037 4.283 4.320 0.000 0.000 0.205 23 K C -0.303 176.322 176.600 0.041 0.000 1.050 23 K CA 1.118 57.436 56.287 0.052 0.000 0.938 23 K CB 0.365 32.888 32.500 0.038 0.000 0.718 23 K HN 0.588 nan 8.250 nan 0.000 0.442 24 E N 0.458 120.682 120.200 0.040 0.000 2.238 24 E HA 0.124 4.474 4.350 0.000 0.000 0.267 24 E C -1.087 175.531 176.600 0.031 0.000 0.887 24 E CA -0.523 55.895 56.400 0.030 0.000 0.769 24 E CB 2.038 31.752 29.700 0.023 0.000 1.187 24 E HN -0.074 nan 8.360 nan 0.000 0.416 25 S N 2.605 118.319 115.700 0.023 0.000 2.575 25 S HA -0.071 4.399 4.470 0.000 0.000 0.295 25 S C 0.498 175.106 174.600 0.014 0.000 1.267 25 S CA 0.381 58.592 58.200 0.018 0.000 1.074 25 S CB -0.175 63.032 63.200 0.011 0.000 0.829 25 S HN 0.728 nan 8.310 nan 0.000 0.497 26 N N 1.415 120.123 118.700 0.014 0.000 2.936 26 N HA -0.129 4.611 4.740 0.000 0.000 0.236 26 N C 0.316 175.836 175.510 0.017 0.000 0.930 26 N CA 1.581 54.633 53.050 0.004 0.000 0.966 26 N CB -1.728 36.748 38.487 -0.018 0.000 1.090 26 N HN 0.895 nan 8.380 nan 0.000 0.592 27 G N -0.200 108.618 108.800 0.030 0.000 2.621 27 G HA2 0.487 4.447 3.960 0.000 0.000 0.271 27 G HA3 0.487 4.447 3.960 0.000 0.000 0.271 27 G C -2.424 172.509 174.900 0.055 0.000 1.236 27 G CA -0.691 44.431 45.100 0.036 0.000 0.958 27 G HN 0.024 nan 8.290 nan 0.000 0.512 28 P HA 0.203 nan 4.420 nan 0.000 0.267 28 P C -0.469 176.893 177.300 0.103 0.000 1.200 28 P CA -0.244 62.901 63.100 0.076 0.000 0.772 28 P CB 0.948 32.685 31.700 0.062 0.000 0.855 29 V N 4.017 124.014 119.914 0.138 0.000 2.398 29 V HA 0.250 4.370 4.120 0.000 0.000 0.286 29 V C 0.509 176.730 176.094 0.212 0.000 1.026 29 V CA -0.537 61.879 62.300 0.193 0.000 0.868 29 V CB 1.133 33.101 31.823 0.241 0.000 0.982 29 V HN 0.414 nan 8.190 nan 0.000 0.443 30 K N 3.249 123.791 120.400 0.237 0.000 2.205 30 K HA 0.660 4.980 4.320 0.000 0.000 0.279 30 K C -1.036 175.794 176.600 0.383 0.000 1.027 30 K CA -0.379 56.061 56.287 0.256 0.000 0.932 30 K CB 1.716 34.317 32.500 0.168 0.000 1.032 30 K HN 0.471 nan 8.250 nan 0.000 0.466 31 V N 4.041 124.138 119.914 0.304 0.000 2.483 31 V HA 0.527 4.647 4.120 0.000 0.000 0.297 31 V C -1.177 175.047 176.094 0.216 0.000 1.027 31 V CA -0.807 61.539 62.300 0.077 0.000 0.855 31 V CB 0.621 32.457 31.823 0.021 0.000 0.995 31 V HN 0.960 nan 8.190 nan 0.000 0.424 32 W N 3.554 124.738 121.300 -0.194 0.000 3.248 32 W HA 0.913 5.573 4.660 0.000 0.000 0.311 32 W C -0.257 176.184 176.519 -0.130 0.000 1.258 32 W CA -0.114 57.153 57.345 -0.130 0.000 1.191 32 W CB 1.221 30.631 29.460 -0.083 0.000 1.389 32 W HN 1.034 nan 8.180 nan 0.000 0.561 33 G N 0.470 109.222 108.800 -0.080 0.000 2.345 33 G HA2 0.447 4.407 3.960 0.000 0.000 0.285 33 G HA3 0.447 4.407 3.960 0.000 0.000 0.285 33 G C -1.776 173.079 174.900 -0.076 0.000 1.297 33 G CA -0.307 44.687 45.100 -0.178 0.000 0.875 33 G HN 1.176 nan 8.290 nan 0.000 0.506 34 S N -0.890 114.761 115.700 -0.081 0.000 2.557 34 S HA 0.786 5.256 4.470 0.000 0.000 0.291 34 S C -0.768 173.789 174.600 -0.072 0.000 1.116 34 S CA -0.681 57.482 58.200 -0.062 0.000 0.992 34 S CB 0.884 64.064 63.200 -0.033 0.000 1.028 34 S HN 0.686 nan 8.310 nan 0.000 0.484 35 I N 5.052 125.572 120.570 -0.085 0.000 2.406 35 I HA 0.470 4.640 4.170 0.000 0.000 0.290 35 I C -0.006 176.064 176.117 -0.079 0.000 0.999 35 I CA -0.733 60.518 61.300 -0.081 0.000 1.124 35 I CB 1.952 39.892 38.000 -0.101 0.000 1.289 35 I HN 0.648 nan 8.210 nan 0.000 0.441 36 K N 3.570 123.931 120.400 -0.065 0.000 2.280 36 K HA 0.795 5.115 4.320 0.000 0.000 0.234 36 K C 0.604 177.165 176.600 -0.065 0.000 1.028 36 K CA -0.289 55.963 56.287 -0.058 0.000 0.882 36 K CB 1.764 34.240 32.500 -0.039 0.000 1.194 36 K HN 0.734 nan 8.250 nan 0.000 0.458 37 G N 0.182 108.949 108.800 -0.054 0.000 2.143 37 G HA2 -0.212 3.748 3.960 0.000 0.000 0.249 37 G HA3 -0.212 3.748 3.960 0.000 0.000 0.249 37 G C -0.289 174.570 174.900 -0.068 0.000 0.981 37 G CA 0.277 45.348 45.100 -0.049 0.000 0.665 37 G HN 0.371 nan 8.290 nan 0.000 0.528 38 L N 1.217 122.378 121.223 -0.102 0.000 2.375 38 L HA 0.630 4.970 4.340 0.000 0.000 0.268 38 L C 1.470 178.326 176.870 -0.023 0.000 1.058 38 L CA -0.405 54.335 54.840 -0.166 0.000 0.803 38 L CB 1.295 43.125 42.059 -0.382 0.000 1.212 38 L HN 0.329 nan 8.230 nan 0.000 0.451 39 T N -1.840 112.768 114.554 0.089 0.000 2.918 39 T HA 0.103 4.453 4.350 0.000 0.000 0.302 39 T C 0.023 174.868 174.700 0.242 0.000 1.045 39 T CA -0.742 61.456 62.100 0.163 0.000 1.114 39 T CB 0.908 69.882 68.868 0.177 0.000 0.965 39 T HN 0.632 nan 8.240 nan 0.000 0.540 40 E N 0.949 121.222 120.200 0.122 0.000 2.452 40 E HA 0.402 4.752 4.350 0.000 0.000 0.261 40 E C 0.743 177.394 176.600 0.084 0.000 0.987 40 E CA 0.779 57.235 56.400 0.094 0.000 0.926 40 E CB -0.464 29.263 29.700 0.046 0.000 0.934 40 E HN 1.133 nan 8.360 nan 0.000 0.452 41 G N 2.442 111.285 108.800 0.071 0.000 2.331 41 G HA2 -0.124 3.836 3.960 0.000 0.000 0.479 41 G HA3 -0.124 3.836 3.960 0.000 0.000 0.479 41 G C -1.055 173.822 174.900 -0.039 0.000 1.262 41 G CA -0.632 44.461 45.100 -0.012 0.000 1.029 41 G HN 0.546 nan 8.290 nan 0.000 0.487 42 L N 1.292 122.430 121.223 -0.141 0.000 2.371 42 L HA 0.572 4.912 4.340 0.000 0.000 0.272 42 L C 0.172 176.849 176.870 -0.321 0.000 1.124 42 L CA -0.607 54.164 54.840 -0.115 0.000 0.816 42 L CB 1.020 43.041 42.059 -0.063 0.000 1.129 42 L HN 0.551 nan 8.230 nan 0.000 0.448 43 H N 1.577 120.666 119.070 0.031 0.000 2.782 43 H HA 0.217 4.773 4.556 0.000 0.000 0.347 43 H C -0.037 175.344 175.328 0.089 0.000 1.038 43 H CA -0.694 55.395 56.048 0.067 0.000 1.255 43 H CB 1.992 31.787 29.762 0.054 0.000 1.623 43 H HN 0.768 nan 8.280 nan 0.000 0.525 44 G N 1.629 110.553 108.800 0.207 0.000 2.414 44 G HA2 0.179 4.139 3.960 0.000 0.000 0.236 44 G HA3 0.179 4.139 3.960 0.000 0.000 0.236 44 G C -0.947 173.991 174.900 0.063 0.000 1.293 44 G CA 0.204 45.351 45.100 0.079 0.000 0.869 44 G HN 0.394 nan 8.290 nan 0.000 0.556 45 F N 2.342 122.005 119.950 -0.478 0.000 2.730 45 F HA 0.489 5.016 4.527 0.000 0.000 0.335 45 F C -0.523 175.113 175.800 -0.272 0.000 1.212 45 F CA -0.905 56.947 58.000 -0.247 0.000 1.016 45 F CB 1.101 40.065 39.000 -0.061 0.000 1.290 45 F HN 0.644 nan 8.300 nan 0.000 0.495 46 H N 2.850 121.871 119.070 -0.082 0.000 2.980 46 H HA 0.674 5.230 4.556 0.000 0.000 0.367 46 H C -1.307 173.960 175.328 -0.101 0.000 1.206 46 H CA -1.435 54.532 56.048 -0.135 0.000 1.126 46 H CB 2.257 31.861 29.762 -0.263 0.000 1.838 46 H HN 0.241 nan 8.280 nan 0.000 0.552 47 V N 2.789 122.731 119.914 0.047 0.000 2.406 47 V HA 0.113 4.233 4.120 0.000 0.000 0.272 47 V C 0.196 176.347 176.094 0.096 0.000 1.043 47 V CA -0.401 61.936 62.300 0.061 0.000 0.915 47 V CB 0.244 32.085 31.823 0.031 0.000 0.988 47 V HN 0.709 nan 8.190 nan 0.000 0.466 48 H N 2.659 121.732 119.070 0.006 0.000 2.495 48 H HA 0.225 4.781 4.556 0.000 0.000 0.350 48 H C 0.860 176.127 175.328 -0.102 0.000 1.202 48 H CA -0.395 55.672 56.048 0.031 0.000 1.322 48 H CB 2.206 32.016 29.762 0.079 0.000 1.544 48 H HN 0.740 nan 8.280 nan 0.000 0.565 49 E N 1.611 121.742 120.200 -0.115 0.000 2.072 49 E HA -0.098 4.252 4.350 0.000 0.000 0.191 49 E C -0.471 175.750 176.600 -0.632 0.000 0.985 49 E CA 1.018 57.134 56.400 -0.473 0.000 0.801 49 E CB 0.281 29.483 29.700 -0.830 0.000 0.750 49 E HN 0.248 nan 8.360 nan 0.000 0.452 50 F N -0.763 119.196 119.950 0.015 0.000 2.480 50 F HA 0.430 4.957 4.527 0.000 0.000 0.329 50 F C 0.907 176.686 175.800 -0.035 0.000 1.091 50 F CA -0.843 57.143 58.000 -0.022 0.000 0.972 50 F CB 1.830 40.830 39.000 -0.000 0.000 1.150 50 F HN -0.135 nan 8.300 nan 0.000 0.467 51 G N 1.170 110.049 108.800 0.131 0.000 3.581 51 G HA2 0.120 4.080 3.960 0.000 0.000 0.255 51 G HA3 0.120 4.080 3.960 0.000 0.000 0.255 51 G C -0.832 174.099 174.900 0.053 0.000 1.121 51 G CA -0.112 45.014 45.100 0.044 0.000 1.739 51 G HN 0.492 nan 8.290 nan 0.000 0.646 52 D N 0.278 120.729 120.400 0.085 0.000 2.440 52 D HA 0.138 4.778 4.640 0.000 0.000 0.239 52 D C 0.155 176.469 176.300 0.025 0.000 1.084 52 D CA -0.733 53.291 54.000 0.041 0.000 0.843 52 D CB 1.198 42.013 40.800 0.025 0.000 1.097 52 D HN 0.071 nan 8.370 nan 0.000 0.531 53 N N 1.821 120.524 118.700 0.004 0.000 2.238 53 N HA -0.030 4.710 4.740 0.000 0.000 0.222 53 N C 1.279 176.783 175.510 -0.009 0.000 1.133 53 N CA 0.324 53.371 53.050 -0.005 0.000 0.854 53 N CB 0.349 38.830 38.487 -0.011 0.000 1.041 53 N HN 0.392 nan 8.380 nan 0.000 0.510 54 T N -3.497 111.050 114.554 -0.012 0.000 2.929 54 T HA -0.022 4.328 4.350 0.000 0.000 0.271 54 T C 1.039 175.731 174.700 -0.013 0.000 1.085 54 T CA 0.997 63.088 62.100 -0.016 0.000 1.125 54 T CB -0.076 68.779 68.868 -0.023 0.000 0.874 54 T HN 0.141 nan 8.240 nan 0.000 0.494 55 A N 0.318 123.132 122.820 -0.010 0.000 2.956 55 A HA 0.743 5.063 4.320 0.000 0.000 0.294 55 A C 1.113 178.693 177.584 -0.007 0.000 0.993 55 A CA -0.033 52.000 52.037 -0.008 0.000 1.032 55 A CB -0.568 18.428 19.000 -0.005 0.000 1.129 55 A HN 1.152 nan 8.150 nan 0.000 0.505 56 G N -0.678 108.115 108.800 -0.011 0.000 2.569 56 G HA2 -0.320 3.640 3.960 0.000 0.000 0.259 56 G HA3 -0.320 3.640 3.960 0.000 0.000 0.259 56 G C 1.035 175.922 174.900 -0.022 0.000 1.263 56 G CA 0.014 45.104 45.100 -0.017 0.000 0.928 56 G HN 0.884 nan 8.290 nan 0.000 0.572 57 c N 0.027 118.604 118.600 -0.037 0.000 2.432 57 c HA 0.123 4.693 4.570 0.000 0.000 0.282 57 c C 3.137 177.201 174.090 -0.042 0.000 1.388 57 c CA 1.752 58.042 56.329 -0.064 0.000 1.777 57 c CB -1.551 40.894 42.510 -0.109 0.000 1.882 57 c HN 0.845 nan 8.230 nan 0.000 0.520 58 T N 1.684 116.232 114.554 -0.010 0.000 2.759 58 T HA -0.151 4.199 4.350 0.000 0.000 0.269 58 T C 1.892 176.621 174.700 0.048 0.000 1.042 58 T CA 2.058 64.171 62.100 0.021 0.000 1.140 58 T CB -0.313 68.567 68.868 0.020 0.000 0.864 58 T HN 0.786 nan 8.240 nan 0.000 0.455 59 S N 1.234 116.956 115.700 0.037 0.000 2.607 59 S HA 0.260 4.730 4.470 0.000 0.000 0.224 59 S C 2.129 176.806 174.600 0.128 0.000 0.969 59 S CA 0.455 58.688 58.200 0.055 0.000 0.927 59 S CB -0.294 62.914 63.200 0.014 0.000 0.772 59 S HN 0.479 nan 8.310 nan 0.000 0.533 60 A N 1.501 124.395 122.820 0.123 0.000 2.172 60 A HA 0.474 4.794 4.320 0.000 0.000 0.216 60 A C 1.601 179.386 177.584 0.335 0.000 1.154 60 A CA 0.721 52.872 52.037 0.190 0.000 0.701 60 A CB -1.315 17.715 19.000 0.050 0.000 0.789 60 A HN 1.423 nan 8.150 nan 0.000 0.465 61 G N -0.972 108.029 108.800 0.335 0.000 2.642 61 G HA2 -0.155 3.805 3.960 0.000 0.000 0.231 61 G HA3 -0.155 3.805 3.960 0.000 0.000 0.231 61 G C -2.482 172.603 174.900 0.308 0.000 1.338 61 G CA -0.179 45.136 45.100 0.358 0.000 0.883 61 G HN 0.509 nan 8.290 nan 0.000 0.570 62 P HA 0.320 nan 4.420 nan 0.000 0.306 62 P C -0.168 177.023 177.300 -0.181 0.000 1.309 62 P CA -0.554 62.528 63.100 -0.030 0.000 0.759 62 P CB 0.423 32.048 31.700 -0.126 0.000 1.314 63 H N -1.253 117.511 119.070 -0.509 0.000 2.815 63 H HA 0.053 4.609 4.556 0.000 0.000 0.350 63 H C 0.009 175.123 175.328 -0.356 0.000 1.080 63 H CA -0.626 55.089 56.048 -0.555 0.000 1.433 63 H CB -0.027 29.443 29.762 -0.487 0.000 1.432 63 H HN 0.262 nan 8.280 nan 0.000 0.592 64 F N 3.454 123.259 119.950 -0.241 0.000 2.571 64 F HA -0.009 4.518 4.527 0.000 0.000 0.384 64 F C 0.144 175.813 175.800 -0.218 0.000 1.058 64 F CA -0.410 57.449 58.000 -0.235 0.000 1.200 64 F CB -0.076 38.816 39.000 -0.180 0.000 1.077 64 F HN 0.502 nan 8.300 nan 0.000 0.558 65 N N 7.863 126.241 118.700 -0.538 0.000 2.700 65 N HA 0.283 5.023 4.740 0.000 0.000 0.242 65 N C -2.187 173.056 175.510 -0.446 0.000 1.541 65 N CA -1.288 51.471 53.050 -0.486 0.000 0.764 65 N CB 0.613 38.852 38.487 -0.413 0.000 1.319 65 N HN 0.262 nan 8.380 nan 0.000 0.518 66 P HA -0.034 nan 4.420 nan 0.000 0.223 66 P C 0.652 177.817 177.300 -0.224 0.000 1.151 66 P CA 0.748 63.617 63.100 -0.385 0.000 0.787 66 P CB 0.543 31.970 31.700 -0.456 0.000 0.788 67 L N -0.731 120.351 121.223 -0.236 0.000 2.653 67 L HA 0.185 4.525 4.340 0.000 0.000 0.231 67 L C 0.360 177.184 176.870 -0.077 0.000 1.153 67 L CA -0.179 54.590 54.840 -0.119 0.000 0.933 67 L CB -0.656 41.343 42.059 -0.100 0.000 1.175 67 L HN -0.184 nan 8.230 nan 0.000 0.473 68 S N 0.708 116.358 115.700 -0.083 0.000 3.559 68 S HA -0.185 4.285 4.470 0.000 0.000 0.369 68 S C 0.518 175.118 174.600 -0.000 0.000 0.987 68 S CA 0.721 58.898 58.200 -0.038 0.000 1.187 68 S CB -1.297 61.885 63.200 -0.031 0.000 0.914 68 S HN 0.521 nan 8.310 nan 0.000 0.480 69 R N 0.418 120.939 120.500 0.035 0.000 2.705 69 R HA 0.562 4.902 4.340 0.000 0.000 0.246 69 R C 0.311 176.659 176.300 0.080 0.000 1.142 69 R CA -0.961 55.157 56.100 0.030 0.000 1.114 69 R CB 0.805 31.094 30.300 -0.019 0.000 1.256 69 R HN 0.174 nan 8.270 nan 0.000 0.536 70 K N 0.384 120.762 120.400 -0.037 0.000 2.090 70 K HA 0.130 4.450 4.320 0.000 0.000 0.250 70 K C -0.290 176.043 176.600 -0.447 0.000 1.004 70 K CA -0.555 55.678 56.287 -0.090 0.000 0.919 70 K CB 0.565 33.030 32.500 -0.058 0.000 1.045 70 K HN 0.411 nan 8.250 nan 0.000 0.471 71 H N -0.512 118.182 119.070 -0.626 0.000 2.928 71 H HA 0.248 4.804 4.556 0.000 0.000 0.338 71 H C 0.024 175.153 175.328 -0.332 0.000 1.047 71 H CA 1.133 56.746 56.048 -0.726 0.000 1.435 71 H CB 0.485 30.066 29.762 -0.301 0.000 1.428 71 H HN 0.654 nan 8.280 nan 0.000 0.590 72 G N 1.849 110.129 108.800 -0.867 0.000 2.827 72 G HA2 0.516 4.476 3.960 0.000 0.000 0.296 72 G HA3 0.516 4.476 3.960 0.000 0.000 0.296 72 G C -0.474 174.132 174.900 -0.489 0.000 1.362 72 G CA -0.504 44.294 45.100 -0.504 0.000 0.809 72 G HN 0.880 nan 8.290 nan 0.000 0.522 73 G N -1.010 107.660 108.800 -0.215 0.000 2.488 73 G HA2 0.563 4.523 3.960 0.000 0.000 0.318 73 G HA3 0.563 4.523 3.960 0.000 0.000 0.318 73 G C -1.326 173.531 174.900 -0.072 0.000 1.188 73 G CA -1.096 43.943 45.100 -0.102 0.000 0.944 73 G HN 0.298 nan 8.290 nan 0.000 0.495 74 P HA -0.062 nan 4.420 nan 0.000 0.218 74 P C 1.406 178.708 177.300 0.004 0.000 1.149 74 P CA 1.021 64.129 63.100 0.013 0.000 0.817 74 P CB 0.279 32.013 31.700 0.056 0.000 0.785 75 K N -0.457 119.943 120.400 0.001 0.000 2.486 75 K HA 0.053 4.373 4.320 0.000 0.000 0.194 75 K C 0.258 176.849 176.600 -0.015 0.000 1.033 75 K CA 0.457 56.744 56.287 -0.000 0.000 1.004 75 K CB -0.448 32.055 32.500 0.004 0.000 0.798 75 K HN 0.292 nan 8.250 nan 0.000 0.495 76 D N 1.395 121.774 120.400 -0.035 0.000 2.304 76 D HA -0.021 4.619 4.640 0.000 0.000 0.247 76 D C 1.211 177.484 176.300 -0.045 0.000 1.089 76 D CA -0.047 53.925 54.000 -0.047 0.000 0.910 76 D CB 1.499 42.252 40.800 -0.077 0.000 1.199 76 D HN -0.059 nan 8.370 nan 0.000 0.426 77 E N 1.146 121.323 120.200 -0.037 0.000 2.112 77 E HA -0.160 4.190 4.350 0.000 0.000 0.190 77 E C -0.001 176.570 176.600 -0.049 0.000 0.979 77 E CA 0.638 57.019 56.400 -0.031 0.000 0.814 77 E CB 0.258 29.945 29.700 -0.021 0.000 0.762 77 E HN 0.380 nan 8.360 nan 0.000 0.460 78 E N 1.214 121.376 120.200 -0.064 0.000 1.996 78 E HA 0.114 4.464 4.350 0.000 0.000 0.280 78 E C -0.658 175.856 176.600 -0.143 0.000 1.092 78 E CA -0.170 56.178 56.400 -0.087 0.000 0.862 78 E CB -0.059 29.595 29.700 -0.077 0.000 1.066 78 E HN 0.170 nan 8.360 nan 0.000 0.396 79 R N 2.015 122.420 120.500 -0.158 0.000 2.716 79 R HA 0.417 4.757 4.340 0.000 0.000 0.271 79 R C -0.944 175.251 176.300 -0.176 0.000 1.028 79 R CA -0.937 55.016 56.100 -0.244 0.000 0.883 79 R CB 0.627 30.818 30.300 -0.182 0.000 1.250 79 R HN 0.380 nan 8.270 nan 0.000 0.465 80 H N -0.075 118.924 119.070 -0.119 0.000 2.615 80 H HA 0.118 4.674 4.556 0.000 0.000 0.363 80 H C 1.099 176.321 175.328 -0.175 0.000 1.148 80 H CA -0.638 55.329 56.048 -0.136 0.000 1.401 80 H CB 1.742 31.482 29.762 -0.038 0.000 1.461 80 H HN 0.292 nan 8.280 nan 0.000 0.588 81 V N 2.478 122.288 119.914 -0.174 0.000 2.380 81 V HA -0.233 3.887 4.120 0.000 0.000 0.251 81 V C 2.246 178.331 176.094 -0.016 0.000 1.063 81 V CA 2.367 64.533 62.300 -0.222 0.000 1.055 81 V CB -0.675 30.808 31.823 -0.566 0.000 0.657 81 V HN 1.071 nan 8.190 nan 0.000 0.455 82 G N -0.745 108.076 108.800 0.035 0.000 3.026 82 G HA2 -0.057 3.903 3.960 0.000 0.000 0.208 82 G HA3 -0.057 3.903 3.960 0.000 0.000 0.208 82 G C 0.118 175.045 174.900 0.044 0.000 1.169 82 G CA -0.105 45.044 45.100 0.083 0.000 0.788 82 G HN 0.451 nan 8.290 nan 0.000 0.533 83 D N 0.886 121.319 120.400 0.056 0.000 2.435 83 D HA 0.191 4.831 4.640 0.000 0.000 0.230 83 D C 1.191 177.565 176.300 0.124 0.000 1.215 83 D CA -0.038 54.009 54.000 0.079 0.000 0.947 83 D CB 1.105 41.852 40.800 -0.089 0.000 1.048 83 D HN 0.135 nan 8.370 nan 0.000 0.512 84 L N 1.090 122.436 121.223 0.206 0.000 2.628 84 L HA 0.216 4.556 4.340 0.000 0.000 0.229 84 L C 1.579 178.595 176.870 0.244 0.000 1.137 84 L CA -0.140 54.828 54.840 0.215 0.000 0.909 84 L CB -0.267 41.940 42.059 0.246 0.000 1.137 84 L HN 0.525 nan 8.230 nan 0.000 0.470 85 G N 0.818 109.763 108.800 0.241 0.000 2.509 85 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 85 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 85 G C -0.216 174.800 174.900 0.195 0.000 1.152 85 G CA -0.386 44.833 45.100 0.199 0.000 0.951 85 G HN 0.274 nan 8.290 nan 0.000 0.559 86 N N 0.013 118.795 118.700 0.136 0.000 2.362 86 N HA 0.655 5.395 4.740 0.000 0.000 0.299 86 N C -0.054 175.475 175.510 0.031 0.000 1.170 86 N CA 0.290 53.400 53.050 0.100 0.000 0.825 86 N CB 2.220 40.747 38.487 0.067 0.000 1.299 86 N HN 1.307 nan 8.380 nan 0.000 0.502 87 V N -1.770 118.128 119.914 -0.027 0.000 2.815 87 V HA 0.721 4.841 4.120 0.000 0.000 0.314 87 V C -0.045 176.036 176.094 -0.023 0.000 1.064 87 V CA -0.497 61.718 62.300 -0.140 0.000 0.952 87 V CB 1.690 33.252 31.823 -0.436 0.000 1.020 87 V HN 0.532 nan 8.190 nan 0.000 0.439 88 T N 2.915 117.451 114.554 -0.029 0.000 2.797 88 T HA 0.791 5.141 4.350 0.000 0.000 0.279 88 T C -0.011 174.705 174.700 0.028 0.000 0.991 88 T CA 0.087 62.202 62.100 0.025 0.000 0.979 88 T CB 1.357 70.227 68.868 0.004 0.000 0.943 88 T HN 1.350 nan 8.240 nan 0.000 0.444 89 A N 3.138 126.012 122.820 0.091 0.000 2.312 89 A HA 0.684 5.004 4.320 0.000 0.000 0.326 89 A C 0.208 177.816 177.584 0.040 0.000 1.172 89 A CA -0.893 51.172 52.037 0.047 0.000 0.821 89 A CB 0.436 19.469 19.000 0.055 0.000 1.166 89 A HN 0.874 nan 8.150 nan 0.000 0.493 90 D N 0.975 121.384 120.400 0.014 0.000 2.440 90 D HA 0.214 4.854 4.640 0.000 0.000 0.269 90 D C 0.833 177.142 176.300 0.016 0.000 1.249 90 D CA -0.195 53.812 54.000 0.011 0.000 1.055 90 D CB 0.329 41.130 40.800 0.002 0.000 1.104 90 D HN 0.361 nan 8.370 nan 0.000 0.561 91 K N -1.231 119.176 120.400 0.011 0.000 2.439 91 K HA -0.021 4.299 4.320 0.000 0.000 0.197 91 K C 0.341 176.947 176.600 0.009 0.000 1.041 91 K CA 1.122 57.416 56.287 0.012 0.000 0.970 91 K CB -0.220 32.285 32.500 0.009 0.000 0.773 91 K HN 0.240 nan 8.250 nan 0.000 0.479 92 D N 0.485 120.887 120.400 0.004 0.000 2.328 92 D HA 0.122 4.762 4.640 0.000 0.000 0.221 92 D C 0.733 177.031 176.300 -0.004 0.000 1.072 92 D CA 0.801 54.801 54.000 -0.000 0.000 0.850 92 D CB 0.447 41.245 40.800 -0.003 0.000 0.922 92 D HN 0.472 nan 8.370 nan 0.000 0.516 93 G N 0.509 109.309 108.800 -0.000 0.000 2.143 93 G HA2 -0.270 3.690 3.960 0.000 0.000 0.249 93 G HA3 -0.270 3.690 3.960 0.000 0.000 0.249 93 G C 0.287 175.168 174.900 -0.033 0.000 0.981 93 G CA 0.132 45.226 45.100 -0.011 0.000 0.665 93 G HN 0.285 nan 8.290 nan 0.000 0.528 94 V N 0.820 120.718 119.914 -0.026 0.000 2.394 94 V HA 0.755 4.875 4.120 0.000 0.000 0.282 94 V C 0.618 176.686 176.094 -0.044 0.000 1.031 94 V CA -0.176 62.101 62.300 -0.038 0.000 0.881 94 V CB 1.602 33.409 31.823 -0.027 0.000 0.982 94 V HN 1.100 nan 8.190 nan 0.000 0.451 95 A N 3.517 126.293 122.820 -0.072 0.000 2.253 95 A HA 0.519 4.839 4.320 0.000 0.000 0.316 95 A C -0.217 177.312 177.584 -0.091 0.000 1.327 95 A CA -0.547 51.438 52.037 -0.087 0.000 0.917 95 A CB 0.075 18.993 19.000 -0.137 0.000 1.162 95 A HN 0.761 nan 8.150 nan 0.000 0.535 96 D N 3.083 123.446 120.400 -0.063 0.000 2.494 96 D HA 0.231 4.872 4.640 0.000 0.000 0.217 96 D C 0.059 176.328 176.300 -0.052 0.000 1.153 96 D CA 0.257 54.233 54.000 -0.041 0.000 0.954 96 D CB 1.021 41.812 40.800 -0.014 0.000 1.034 96 D HN 0.230 nan 8.370 nan 0.000 0.518 97 V N 1.645 121.504 119.914 -0.091 0.000 2.572 97 V HA 0.154 4.274 4.120 0.000 0.000 0.291 97 V C 0.785 176.881 176.094 0.003 0.000 1.039 97 V CA 0.312 62.534 62.300 -0.130 0.000 1.055 97 V CB 1.242 32.903 31.823 -0.269 0.000 0.969 97 V HN 0.389 nan 8.190 nan 0.000 0.482 98 S N 5.847 121.549 115.700 0.004 0.000 2.680 98 S HA 0.678 5.148 4.470 0.000 0.000 0.262 98 S C -1.060 173.570 174.600 0.050 0.000 1.138 98 S CA -0.451 57.787 58.200 0.064 0.000 1.072 98 S CB 0.249 63.467 63.200 0.031 0.000 1.097 98 S HN 0.554 nan 8.310 nan 0.000 0.468 99 I N 3.011 123.636 120.570 0.092 0.000 2.769 99 I HA 0.497 4.667 4.170 0.000 0.000 0.298 99 I C -0.527 175.660 176.117 0.117 0.000 1.128 99 I CA -0.615 60.745 61.300 0.100 0.000 1.031 99 I CB 2.340 40.425 38.000 0.142 0.000 1.235 99 I HN 0.561 nan 8.210 nan 0.000 0.423 100 E N 4.099 124.357 120.200 0.097 0.000 2.210 100 E HA 0.454 4.804 4.350 0.000 0.000 0.266 100 E C -1.872 174.793 176.600 0.108 0.000 0.883 100 E CA -0.526 55.935 56.400 0.102 0.000 0.761 100 E CB 2.148 31.888 29.700 0.066 0.000 1.156 100 E HN 0.574 nan 8.360 nan 0.000 0.412 101 D N 1.731 122.209 120.400 0.130 0.000 2.879 101 D HA 0.288 4.928 4.640 0.000 0.000 0.236 101 D C -0.707 175.664 176.300 0.118 0.000 1.171 101 D CA -0.485 53.590 54.000 0.124 0.000 0.868 101 D CB 1.967 42.857 40.800 0.151 0.000 1.598 101 D HN 0.232 nan 8.370 nan 0.000 0.497 102 S N 1.417 117.175 115.700 0.096 0.000 2.554 102 S HA 0.107 4.577 4.470 0.000 0.000 0.226 102 S C 1.200 175.861 174.600 0.102 0.000 0.980 102 S CA -0.285 57.967 58.200 0.087 0.000 0.939 102 S CB 0.620 63.856 63.200 0.061 0.000 0.832 102 S HN 0.397 nan 8.310 nan 0.000 0.486 103 V N 1.951 121.941 119.914 0.126 0.000 2.672 103 V HA 0.216 4.336 4.120 0.000 0.000 0.242 103 V C 1.018 177.259 176.094 0.245 0.000 1.059 103 V CA 0.409 62.815 62.300 0.176 0.000 1.081 103 V CB -0.238 31.654 31.823 0.115 0.000 0.752 103 V HN 0.538 nan 8.190 nan 0.000 0.472 104 I N -1.270 119.413 120.570 0.187 0.000 3.138 104 I HA 0.509 4.679 4.170 0.000 0.000 0.288 104 I C 0.175 176.403 176.117 0.186 0.000 1.148 104 I CA 0.430 61.852 61.300 0.204 0.000 1.315 104 I CB 0.779 38.886 38.000 0.178 0.000 1.426 104 I HN 0.101 nan 8.210 nan 0.000 0.615 105 S N 1.666 117.465 115.700 0.164 0.000 2.570 105 S HA 0.528 4.998 4.470 0.000 0.000 0.270 105 S C -0.112 174.521 174.600 0.054 0.000 1.149 105 S CA -0.865 57.400 58.200 0.108 0.000 0.837 105 S CB 1.547 64.803 63.200 0.094 0.000 1.124 105 S HN 0.688 nan 8.310 nan 0.000 0.465 106 L N 2.088 123.332 121.223 0.035 0.000 2.628 106 L HA 0.492 4.832 4.340 0.000 0.000 0.229 106 L C 0.931 177.801 176.870 0.001 0.000 1.137 106 L CA 0.361 55.197 54.840 -0.006 0.000 0.909 106 L CB -0.454 41.611 42.059 0.009 0.000 1.137 106 L HN 0.738 nan 8.230 nan 0.000 0.470 111 C N 2.925 122.389 119.300 0.273 0.000 2.634 111 C HA 0.138 4.598 4.460 0.000 0.000 0.418 111 C C 2.050 176.996 174.990 -0.072 0.000 1.373 111 C CA 0.103 59.171 59.018 0.083 0.000 1.756 111 C CB -1.151 26.605 27.740 0.027 0.000 2.589 111 C HN 0.656 nan 8.230 nan 0.000 0.602 112 I N 4.868 125.347 120.570 -0.152 0.000 4.018 112 I HA 0.350 4.520 4.170 0.000 0.000 0.337 112 I C 0.202 176.115 176.117 -0.339 0.000 1.327 112 I CA -0.275 60.828 61.300 -0.329 0.000 1.100 112 I CB -0.406 37.434 38.000 -0.268 0.000 1.025 112 I HN 0.332 nan 8.210 nan 0.000 0.396 113 I N 3.605 124.023 120.570 -0.253 0.000 2.648 113 I HA 0.167 4.337 4.170 0.000 0.000 0.284 113 I C 1.550 177.551 176.117 -0.192 0.000 1.153 113 I CA 1.262 62.432 61.300 -0.216 0.000 1.426 113 I CB -0.024 37.891 38.000 -0.142 0.000 1.381 113 I HN 0.602 nan 8.210 nan 0.000 0.571 114 G N 6.111 114.812 108.800 -0.164 0.000 2.176 114 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 114 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 114 G C 0.609 175.427 174.900 -0.136 0.000 0.979 114 G CA -0.160 44.866 45.100 -0.123 0.000 0.641 114 G HN 0.583 nan 8.290 nan 0.000 0.530 115 R N -0.583 119.794 120.500 -0.204 0.000 2.867 115 R HA 0.722 5.062 4.340 0.000 0.000 0.227 115 R C -0.570 175.649 176.300 -0.135 0.000 1.372 115 R CA -0.328 55.645 56.100 -0.212 0.000 1.083 115 R CB 0.664 30.725 30.300 -0.398 0.000 1.596 115 R HN 0.114 nan 8.270 nan 0.000 0.522 116 T N 1.523 116.027 114.554 -0.084 0.000 2.807 116 T HA 0.328 4.678 4.350 0.000 0.000 0.279 116 T C -1.011 173.675 174.700 -0.024 0.000 0.993 116 T CA -0.602 61.474 62.100 -0.040 0.000 0.970 116 T CB 1.249 70.112 68.868 -0.008 0.000 0.950 116 T HN 0.161 nan 8.240 nan 0.000 0.441 117 L N 4.960 126.158 121.223 -0.040 0.000 2.289 117 L HA 0.736 5.076 4.340 0.000 0.000 0.285 117 L C -1.020 175.797 176.870 -0.089 0.000 1.049 117 L CA -0.188 54.612 54.840 -0.066 0.000 0.804 117 L CB 0.932 42.978 42.059 -0.021 0.000 1.195 117 L HN 0.432 nan 8.230 nan 0.000 0.428 118 V N 5.530 125.374 119.914 -0.116 0.000 2.709 118 V HA 0.526 4.646 4.120 0.000 0.000 0.308 118 V C -0.699 175.335 176.094 -0.101 0.000 1.062 118 V CA -0.777 61.419 62.300 -0.173 0.000 0.901 118 V CB 1.967 33.564 31.823 -0.375 0.000 1.003 118 V HN 0.574 nan 8.190 nan 0.000 0.425 119 V N 4.540 124.416 119.914 -0.063 0.000 2.513 119 V HA 0.618 4.738 4.120 0.000 0.000 0.299 119 V C -0.529 175.526 176.094 -0.066 0.000 1.035 119 V CA -0.190 62.160 62.300 0.083 0.000 0.889 119 V CB 1.552 33.468 31.823 0.154 0.000 0.988 119 V HN 0.920 nan 8.190 nan 0.000 0.440 120 H N 3.337 122.493 119.070 0.143 0.000 2.615 120 H HA 0.341 4.897 4.556 0.000 0.000 0.346 120 H C 0.595 176.067 175.328 0.240 0.000 1.200 120 H CA 0.001 56.147 56.048 0.164 0.000 1.264 120 H CB 2.090 31.961 29.762 0.182 0.000 1.699 120 H HN 0.848 nan 8.280 nan 0.000 0.567 121 E N 0.903 121.312 120.200 0.349 0.000 2.106 121 E HA -0.073 4.277 4.350 0.000 0.000 0.192 121 E C -0.338 176.407 176.600 0.241 0.000 0.984 121 E CA 1.087 57.655 56.400 0.281 0.000 0.806 121 E CB 0.396 30.206 29.700 0.184 0.000 0.750 121 E HN 0.415 nan 8.360 nan 0.000 0.458 122 K N -0.695 119.804 120.400 0.165 0.000 2.349 122 K HA 0.587 4.907 4.320 0.000 0.000 0.243 122 K C -0.848 175.750 176.600 -0.004 0.000 1.058 122 K CA -0.670 55.627 56.287 0.017 0.000 0.871 122 K CB 1.492 34.009 32.500 0.029 0.000 1.337 122 K HN 0.003 nan 8.250 nan 0.000 0.469 123 A N 1.036 123.826 122.820 -0.049 0.000 2.371 123 A HA 0.083 4.403 4.320 0.000 0.000 0.257 123 A C -0.412 177.199 177.584 0.046 0.000 1.089 123 A CA -0.049 51.979 52.037 -0.014 0.000 0.794 123 A CB 0.149 19.132 19.000 -0.029 0.000 1.029 123 A HN 0.668 nan 8.150 nan 0.000 0.488 124 D N 0.895 121.354 120.400 0.098 0.000 2.277 124 D HA 0.170 4.810 4.640 0.000 0.000 0.249 124 D C 0.140 176.525 176.300 0.142 0.000 1.134 124 D CA -0.263 53.841 54.000 0.174 0.000 0.863 124 D CB 1.102 42.092 40.800 0.317 0.000 1.143 124 D HN 0.504 nan 8.370 nan 0.000 0.458 125 D N 3.762 124.237 120.400 0.125 0.000 2.336 125 D HA -0.046 4.594 4.640 0.000 0.000 0.229 125 D C 1.116 177.477 176.300 0.102 0.000 1.061 125 D CA -0.133 53.920 54.000 0.089 0.000 0.875 125 D CB -0.559 40.274 40.800 0.056 0.000 0.904 125 D HN 0.550 nan 8.370 nan 0.000 0.525 126 L N -1.092 120.229 121.223 0.163 0.000 3.865 126 L HA -0.234 4.106 4.340 0.000 0.000 0.408 126 L C 1.309 178.204 176.870 0.042 0.000 1.209 126 L CA 0.226 55.116 54.840 0.083 0.000 0.940 126 L CB -2.183 39.896 42.059 0.033 0.000 1.971 126 L HN 0.448 nan 8.230 nan 0.000 0.899 127 G N -0.530 108.365 108.800 0.157 0.000 2.159 127 G HA2 -0.320 3.640 3.960 0.000 0.000 0.256 127 G HA3 -0.320 3.640 3.960 0.000 0.000 0.256 127 G C 0.595 175.518 174.900 0.039 0.000 0.977 127 G CA 0.622 45.779 45.100 0.095 0.000 0.652 127 G HN 0.526 nan 8.290 nan 0.000 0.531 128 K N 0.177 120.600 120.400 0.038 0.000 2.440 128 K HA 0.359 4.679 4.320 0.000 0.000 0.206 128 K C 2.115 178.726 176.600 0.018 0.000 1.025 128 K CA 0.334 56.632 56.287 0.019 0.000 1.135 128 K CB 0.576 33.085 32.500 0.014 0.000 0.856 128 K HN 0.262 nan 8.250 nan 0.000 0.502 129 G N 0.517 109.331 108.800 0.023 0.000 2.712 129 G HA2 0.024 3.984 3.960 0.000 0.000 0.212 129 G HA3 0.024 3.984 3.960 0.000 0.000 0.212 129 G C 1.010 175.914 174.900 0.008 0.000 1.142 129 G CA 0.396 45.505 45.100 0.015 0.000 0.789 129 G HN 0.382 nan 8.290 nan 0.000 0.535 130 G N 0.020 108.823 108.800 0.007 0.000 2.143 130 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 130 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 130 G C 0.076 174.976 174.900 0.000 0.000 0.991 130 G CA 0.552 45.653 45.100 0.003 0.000 0.689 130 G HN 1.104 nan 8.290 nan 0.000 0.522 131 N N -2.008 116.691 118.700 -0.001 0.000 2.571 131 N HA 0.553 5.293 4.740 0.000 0.000 0.273 131 N C 0.327 175.833 175.510 -0.007 0.000 1.340 131 N CA -0.136 52.912 53.050 -0.004 0.000 0.789 131 N CB 0.912 39.396 38.487 -0.005 0.000 1.514 131 N HN 0.000 nan 8.380 nan 0.000 0.499 132 E N -0.376 119.818 120.200 -0.010 0.000 2.153 132 E HA -0.206 4.144 4.350 0.000 0.000 0.194 132 E C 1.169 177.754 176.600 -0.024 0.000 0.988 132 E CA 1.771 58.163 56.400 -0.013 0.000 0.811 132 E CB -0.351 29.342 29.700 -0.012 0.000 0.746 132 E HN 0.683 nan 8.360 nan 0.000 0.466 133 E N 0.240 120.423 120.200 -0.029 0.000 2.110 133 E HA -0.117 4.233 4.350 0.000 0.000 0.193 133 E C 2.134 178.693 176.600 -0.069 0.000 0.988 133 E CA 1.491 57.861 56.400 -0.051 0.000 0.804 133 E CB -0.683 28.992 29.700 -0.042 0.000 0.745 133 E HN 0.311 nan 8.360 nan 0.000 0.458 134 S N -0.927 114.751 115.700 -0.035 0.000 2.383 134 S HA -0.175 4.295 4.470 0.000 0.000 0.229 134 S C 1.963 176.570 174.600 0.011 0.000 1.030 134 S CA 2.073 60.265 58.200 -0.013 0.000 1.002 134 S CB -0.753 62.457 63.200 0.016 0.000 0.829 134 S HN 0.615 nan 8.310 nan 0.000 0.467 135 T N -1.714 112.843 114.554 0.006 0.000 3.113 135 T HA 0.177 4.527 4.350 0.000 0.000 0.263 135 T C 1.400 176.120 174.700 0.034 0.000 1.143 135 T CA 0.628 62.744 62.100 0.026 0.000 1.090 135 T CB -0.092 68.780 68.868 0.007 0.000 0.922 135 T HN 0.424 nan 8.240 nan 0.000 0.521 136 K N 0.792 121.163 120.400 -0.048 0.000 2.273 136 K HA 0.128 4.448 4.320 0.000 0.000 0.206 136 K C 2.187 178.560 176.600 -0.378 0.000 1.072 136 K CA 1.111 57.341 56.287 -0.095 0.000 0.953 136 K CB 0.427 32.852 32.500 -0.125 0.000 1.043 136 K HN 0.446 nan 8.250 nan 0.000 0.477 137 T N -3.439 110.797 114.554 -0.530 0.000 3.043 137 T HA 0.237 4.587 4.350 0.000 0.000 0.272 137 T C 1.212 175.471 174.700 -0.735 0.000 0.990 137 T CA 0.335 61.991 62.100 -0.740 0.000 0.897 137 T CB 1.047 69.690 68.868 -0.375 0.000 1.111 137 T HN 0.310 nan 8.240 nan 0.000 0.529 138 G N 2.674 111.103 108.800 -0.618 0.000 2.166 138 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 138 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 138 G C 0.425 175.295 174.900 -0.051 0.000 0.986 138 G CA 0.160 45.175 45.100 -0.142 0.000 0.683 138 G HN 0.660 nan 8.290 nan 0.000 0.527 139 N N -2.214 116.428 118.700 -0.097 0.000 2.725 139 N HA -0.260 4.480 4.740 0.000 0.000 0.249 139 N C 1.367 176.860 175.510 -0.028 0.000 1.103 139 N CA 1.452 54.475 53.050 -0.045 0.000 0.707 139 N CB -1.347 37.131 38.487 -0.014 0.000 1.043 139 N HN 1.550 nan 8.380 nan 0.000 0.553 140 A N -0.119 122.658 122.820 -0.072 0.000 2.235 140 A HA 0.431 4.751 4.320 0.000 0.000 0.208 140 A C 1.575 179.169 177.584 0.016 0.000 1.172 140 A CA 1.637 53.631 52.037 -0.071 0.000 0.786 140 A CB -0.187 18.681 19.000 -0.220 0.000 0.804 140 A HN 1.173 nan 8.150 nan 0.000 0.479 141 G N -0.346 108.481 108.800 0.046 0.000 2.562 141 G HA2 -0.111 3.849 3.960 0.000 0.000 0.250 141 G HA3 -0.111 3.849 3.960 0.000 0.000 0.250 141 G C 0.371 175.439 174.900 0.280 0.000 1.269 141 G CA 0.301 45.481 45.100 0.134 0.000 0.919 141 G HN 1.756 nan 8.290 nan 0.000 0.574 142 S N -0.274 115.560 115.700 0.224 0.000 2.593 142 S HA 0.575 5.046 4.470 0.000 0.000 0.269 142 S C 0.465 175.179 174.600 0.190 0.000 1.334 142 S CA 0.227 58.542 58.200 0.192 0.000 1.015 142 S CB 1.029 64.292 63.200 0.104 0.000 0.912 142 S HN 0.811 nan 8.310 nan 0.000 0.541 143 R N 1.737 122.259 120.500 0.037 0.000 2.205 143 R HA 0.318 4.658 4.340 0.000 0.000 0.342 143 R C 0.509 176.752 176.300 -0.095 0.000 1.058 143 R CA -0.268 55.729 56.100 -0.172 0.000 0.904 143 R CB 0.226 30.405 30.300 -0.202 0.000 1.089 143 R HN 0.648 nan 8.270 nan 0.000 0.471 144 L N 1.409 122.582 121.223 -0.083 0.000 2.209 144 L HA 0.179 4.519 4.340 0.000 0.000 0.207 144 L C 0.839 177.674 176.870 -0.059 0.000 1.094 144 L CA 0.553 55.367 54.840 -0.043 0.000 0.790 144 L CB 0.023 42.068 42.059 -0.023 0.000 0.932 144 L HN 0.606 nan 8.230 nan 0.000 0.447 145 A N -0.892 121.878 122.820 -0.082 0.000 2.589 145 A HA 0.614 4.934 4.320 0.000 0.000 0.296 145 A C -1.081 176.456 177.584 -0.077 0.000 1.062 145 A CA -0.613 51.386 52.037 -0.063 0.000 0.686 145 A CB 1.215 20.189 19.000 -0.043 0.000 1.282 145 A HN 0.235 nan 8.150 nan 0.000 0.404 146 c N -0.685 117.877 118.600 -0.063 0.000 3.321 146 c HA 1.065 5.635 4.570 0.000 0.000 0.329 146 c C 0.105 174.172 174.090 -0.039 0.000 1.394 146 c CA -0.053 56.235 56.329 -0.068 0.000 1.291 146 c CB 1.235 43.679 42.510 -0.109 0.000 1.606 146 c HN 2.478 nan 8.230 nan 0.000 0.463 147 G N -0.150 108.631 108.800 -0.031 0.000 2.646 147 G HA2 0.621 4.581 3.960 0.000 0.000 0.291 147 G HA3 0.621 4.581 3.960 0.000 0.000 0.291 147 G C -1.600 173.287 174.900 -0.022 0.000 1.445 147 G CA -0.475 44.614 45.100 -0.019 0.000 0.814 147 G HN 1.283 nan 8.290 nan 0.000 0.495 148 V N 1.032 120.932 119.914 -0.024 0.000 2.649 148 V HA 0.311 4.431 4.120 0.000 0.000 0.292 148 V C 0.545 176.611 176.094 -0.048 0.000 1.055 148 V CA -0.300 61.977 62.300 -0.039 0.000 1.023 148 V CB 1.316 33.119 31.823 -0.034 0.000 0.992 148 V HN 0.531 nan 8.190 nan 0.000 0.480 149 I N 3.971 124.484 120.570 -0.095 0.000 2.337 149 I HA 0.466 4.636 4.170 0.000 0.000 0.291 149 I C 0.915 176.958 176.117 -0.124 0.000 1.046 149 I CA 0.467 61.683 61.300 -0.140 0.000 1.324 149 I CB 0.758 38.562 38.000 -0.326 0.000 1.409 149 I HN 0.751 nan 8.210 nan 0.000 0.494 150 G N 6.412 115.168 108.800 -0.074 0.000 2.489 150 G HA2 0.669 4.629 3.960 0.000 0.000 0.327 150 G HA3 0.669 4.629 3.960 0.000 0.000 0.327 150 G C -0.449 174.423 174.900 -0.047 0.000 1.189 150 G CA -0.840 44.226 45.100 -0.056 0.000 0.962 150 G HN 0.470 nan 8.290 nan 0.000 0.486 151 I N 1.156 121.704 120.570 -0.037 0.000 2.618 151 I HA 0.318 4.488 4.170 0.000 0.000 0.284 151 I C 0.912 177.028 176.117 -0.002 0.000 1.146 151 I CA 0.171 61.459 61.300 -0.020 0.000 1.425 151 I CB 1.000 38.990 38.000 -0.017 0.000 1.383 151 I HN 0.495 nan 8.210 nan 0.000 0.562 152 A N 6.159 128.988 122.820 0.014 0.000 2.350 152 A HA 0.493 4.813 4.320 0.000 0.000 0.318 152 A C -0.307 177.294 177.584 0.028 0.000 1.132 152 A CA -0.593 51.457 52.037 0.022 0.000 0.811 152 A CB 1.331 20.350 19.000 0.031 0.000 1.313 152 A HN 0.720 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481