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 1hl4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH 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 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.038 19.000 0.062 0.000 0.831 2 T N 1.283 115.876 114.554 0.064 0.000 2.910 2 T HA 0.573 4.919 4.350 -0.006 0.000 0.293 2 T C -0.085 174.672 174.700 0.095 0.000 1.015 2 T CA 0.227 62.366 62.100 0.064 0.000 1.094 2 T CB 0.243 69.138 68.868 0.045 0.000 0.968 2 T HN 0.633 nan 8.240 nan 0.000 0.521 3 K N 1.454 121.908 120.400 0.091 0.000 2.426 3 K HA 0.749 5.065 4.320 -0.006 0.000 0.251 3 K C -1.210 175.444 176.600 0.092 0.000 0.941 3 K CA -0.883 55.477 56.287 0.122 0.000 0.808 3 K CB 2.048 34.622 32.500 0.123 0.000 1.265 3 K HN 0.742 nan 8.250 nan 0.000 0.432 4 A N 1.473 124.371 122.820 0.130 0.000 2.527 4 A HA 0.841 5.157 4.320 -0.006 0.000 0.293 4 A C -1.661 176.029 177.584 0.176 0.000 1.117 4 A CA -0.692 51.405 52.037 0.100 0.000 0.723 4 A CB 2.006 20.995 19.000 -0.018 0.000 1.313 4 A HN 0.423 nan 8.150 nan 0.000 0.411 5 V N -0.767 119.228 119.914 0.135 0.000 3.087 5 V HA 0.671 4.787 4.120 -0.006 0.000 0.306 5 V C -1.518 174.649 176.094 0.122 0.000 1.187 5 V CA -0.357 62.010 62.300 0.112 0.000 0.999 5 V CB 1.827 33.649 31.823 -0.001 0.000 1.049 5 V HN 1.582 nan 8.190 nan 0.000 0.431 6 C N 4.988 124.365 119.300 0.128 0.000 2.535 6 C HA 0.777 5.233 4.460 -0.006 0.000 0.319 6 C C -0.773 174.241 174.990 0.040 0.000 1.171 6 C CA -0.353 58.725 59.018 0.100 0.000 1.394 6 C CB 0.998 28.856 27.740 0.197 0.000 1.990 6 C HN 0.811 nan 8.230 nan 0.000 0.466 7 V N 7.028 126.952 119.914 0.017 0.000 2.383 7 V HA 0.415 4.532 4.120 -0.006 0.000 0.275 7 V C -0.359 175.737 176.094 0.004 0.000 1.036 7 V CA -0.474 61.827 62.300 0.001 0.000 0.889 7 V CB 1.191 33.010 31.823 -0.008 0.000 0.985 7 V HN 0.619 nan 8.190 nan 0.000 0.459 8 L N 6.108 127.334 121.223 0.004 0.000 2.275 8 L HA 0.599 4.935 4.340 -0.006 0.000 0.288 8 L C 0.068 176.929 176.870 -0.015 0.000 1.046 8 L CA -0.040 54.800 54.840 0.000 0.000 0.805 8 L CB 0.840 42.909 42.059 0.017 0.000 1.193 8 L HN 0.638 nan 8.230 nan 0.000 0.426 9 K N 0.998 121.384 120.400 -0.023 0.000 2.532 9 K HA 0.807 5.123 4.320 -0.006 0.000 0.265 9 K C -0.293 176.285 176.600 -0.035 0.000 0.948 9 K CA -0.651 55.620 56.287 -0.027 0.000 0.842 9 K CB 2.722 35.209 32.500 -0.023 0.000 1.392 9 K HN 0.729 nan 8.250 nan 0.000 0.436 10 G N -0.117 108.662 108.800 -0.035 0.000 3.166 10 G HA2 0.162 4.118 3.960 -0.006 0.000 0.267 10 G HA3 0.162 4.118 3.960 -0.006 0.000 0.267 10 G C -0.486 174.396 174.900 -0.029 0.000 1.256 10 G CA -0.349 44.728 45.100 -0.038 0.000 0.859 10 G HN 0.526 nan 8.290 nan 0.000 0.590 11 D N -0.184 120.200 120.400 -0.027 0.000 2.194 11 D HA 0.089 4.725 4.640 -0.006 0.000 0.204 11 D C 1.775 178.064 176.300 -0.017 0.000 0.964 11 D CA 1.120 55.108 54.000 -0.020 0.000 0.846 11 D CB -0.042 40.748 40.800 -0.016 0.000 0.962 11 D HN 0.379 nan 8.370 nan 0.000 0.490 12 G N 1.068 109.856 108.800 -0.019 0.000 2.546 12 G HA2 0.206 4.162 3.960 -0.006 0.000 0.239 12 G HA3 0.206 4.162 3.960 -0.006 0.000 0.239 12 G C -1.523 173.365 174.900 -0.019 0.000 1.476 12 G CA -0.283 44.807 45.100 -0.016 0.000 1.064 12 G HN 0.019 nan 8.290 nan 0.000 0.561 13 P HA 0.169 nan 4.420 nan 0.000 0.261 13 P C 0.050 177.331 177.300 -0.031 0.000 1.268 13 P CA -0.155 62.932 63.100 -0.022 0.000 0.833 13 P CB 0.308 31.997 31.700 -0.017 0.000 1.231 14 V N 2.864 122.754 119.914 -0.040 0.000 2.485 14 V HA 0.045 4.162 4.120 -0.006 0.000 0.287 14 V C 0.586 176.654 176.094 -0.043 0.000 1.022 14 V CA 0.585 62.852 62.300 -0.055 0.000 1.067 14 V CB -0.275 31.502 31.823 -0.075 0.000 0.967 14 V HN 0.339 nan 8.190 nan 0.000 0.479 15 Q N 3.884 123.660 119.800 -0.041 0.000 2.377 15 Q HA 0.841 5.177 4.340 -0.006 0.000 0.279 15 Q C -0.537 175.445 176.000 -0.030 0.000 1.049 15 Q CA -0.911 54.873 55.803 -0.031 0.000 0.825 15 Q CB 2.756 31.478 28.738 -0.025 0.000 1.401 15 Q HN 0.769 nan 8.270 nan 0.000 0.404 16 G N 1.111 109.898 108.800 -0.022 0.000 2.601 16 G HA2 0.587 4.543 3.960 -0.006 0.000 0.291 16 G HA3 0.587 4.543 3.960 -0.006 0.000 0.291 16 G C -1.705 173.182 174.900 -0.023 0.000 1.456 16 G CA -0.844 44.242 45.100 -0.024 0.000 0.804 16 G HN 0.559 nan 8.290 nan 0.000 0.499 17 I N 1.020 121.564 120.570 -0.044 0.000 2.436 17 I HA 0.450 4.616 4.170 -0.006 0.000 0.289 17 I C -0.817 175.227 176.117 -0.122 0.000 1.010 17 I CA -0.868 60.391 61.300 -0.068 0.000 1.098 17 I CB 1.999 39.952 38.000 -0.078 0.000 1.266 17 I HN 0.132 nan 8.210 nan 0.000 0.434 18 I N 5.129 125.620 120.570 -0.132 0.000 2.465 18 I HA 0.364 4.530 4.170 -0.006 0.000 0.291 18 I C -0.496 175.356 176.117 -0.441 0.000 1.014 18 I CA -0.732 60.411 61.300 -0.261 0.000 1.093 18 I CB 1.615 39.555 38.000 -0.100 0.000 1.267 18 I HN 0.580 nan 8.210 nan 0.000 0.431 19 N N 5.479 123.677 118.700 -0.837 0.000 2.456 19 N HA 0.680 5.416 4.740 -0.006 0.000 0.296 19 N C -1.329 173.609 175.510 -0.952 0.000 1.102 19 N CA -0.310 52.136 53.050 -1.007 0.000 0.924 19 N CB 1.611 38.928 38.487 -1.950 0.000 1.186 19 N HN 0.246 nan 8.380 nan 0.000 0.492 20 F N 0.190 119.968 119.950 -0.287 0.000 2.540 20 F HA 0.445 4.967 4.527 -0.008 0.000 0.317 20 F C 0.031 175.925 175.800 0.156 0.000 1.104 20 F CA -0.703 57.307 58.000 0.018 0.000 0.913 20 F CB 2.035 41.047 39.000 0.021 0.000 1.170 20 F HN 0.354 nan 8.300 nan 0.000 0.450 21 E N 2.416 122.907 120.200 0.485 0.000 2.321 21 E HA 0.364 4.710 4.350 -0.006 0.000 0.278 21 E C -1.878 174.876 176.600 0.257 0.000 0.902 21 E CA -0.705 55.918 56.400 0.372 0.000 0.758 21 E CB 2.225 32.186 29.700 0.435 0.000 1.213 21 E HN 0.721 nan 8.360 nan 0.000 0.426 22 Q N 2.859 122.768 119.800 0.182 0.000 2.269 22 Q HA 0.360 4.696 4.340 -0.006 0.000 0.263 22 Q C -0.093 175.964 176.000 0.094 0.000 0.983 22 Q CA 0.035 55.916 55.803 0.130 0.000 0.777 22 Q CB 1.450 30.261 28.738 0.121 0.000 1.273 22 Q HN 0.590 nan 8.270 nan 0.000 0.440 23 K N 1.432 121.876 120.400 0.074 0.000 2.076 23 K HA 0.055 4.371 4.320 -0.006 0.000 0.204 23 K C 0.362 176.989 176.600 0.044 0.000 1.051 23 K CA 1.620 57.939 56.287 0.054 0.000 0.949 23 K CB 0.261 32.785 32.500 0.039 0.000 0.726 23 K HN 0.539 nan 8.250 nan 0.000 0.443 24 E N -0.909 119.317 120.200 0.043 0.000 2.312 24 E HA 0.313 4.660 4.350 -0.006 0.000 0.267 24 E C 0.921 177.543 176.600 0.036 0.000 0.894 24 E CA -0.067 56.353 56.400 0.034 0.000 0.773 24 E CB 1.741 31.457 29.700 0.026 0.000 1.241 24 E HN 0.577 nan 8.360 nan 0.000 0.432 25 S N 0.765 116.481 115.700 0.028 0.000 2.442 25 S HA -0.202 4.265 4.470 -0.006 0.000 0.236 25 S C 1.029 175.643 174.600 0.023 0.000 1.007 25 S CA 1.635 59.850 58.200 0.025 0.000 0.965 25 S CB -0.263 62.946 63.200 0.015 0.000 0.773 25 S HN 0.623 nan 8.310 nan 0.000 0.504 26 N N 1.063 119.776 118.700 0.022 0.000 2.204 26 N HA 0.240 4.976 4.740 -0.006 0.000 0.219 26 N C 0.507 176.036 175.510 0.031 0.000 1.151 26 N CA 0.178 53.240 53.050 0.020 0.000 0.867 26 N CB -0.094 38.399 38.487 0.011 0.000 1.043 26 N HN 0.389 nan 8.380 nan 0.000 0.516 27 G N 1.355 110.179 108.800 0.040 0.000 2.547 27 G HA2 0.475 4.431 3.960 -0.006 0.000 0.291 27 G HA3 0.475 4.431 3.960 -0.006 0.000 0.291 27 G C -2.626 172.311 174.900 0.062 0.000 1.211 27 G CA -1.047 44.080 45.100 0.046 0.000 0.950 27 G HN 0.092 nan 8.290 nan 0.000 0.504 28 P HA 0.335 nan 4.420 nan 0.000 0.279 28 P C -0.700 176.665 177.300 0.108 0.000 1.252 28 P CA -0.440 62.710 63.100 0.083 0.000 0.811 28 P CB 1.685 33.425 31.700 0.067 0.000 1.035 29 V N 0.452 120.452 119.914 0.143 0.000 2.370 29 V HA 0.476 4.592 4.120 -0.006 0.000 0.279 29 V C 0.930 177.151 176.094 0.212 0.000 1.029 29 V CA -0.609 61.811 62.300 0.200 0.000 0.870 29 V CB 0.322 32.298 31.823 0.256 0.000 0.984 29 V HN 0.724 nan 8.190 nan 0.000 0.451 30 K N 3.354 123.889 120.400 0.225 0.000 2.276 30 K HA 0.673 4.990 4.320 -0.006 0.000 0.283 30 K C -0.480 176.351 176.600 0.385 0.000 1.044 30 K CA -0.123 56.304 56.287 0.233 0.000 0.944 30 K CB 1.480 34.056 32.500 0.127 0.000 1.012 30 K HN 1.062 nan 8.250 nan 0.000 0.472 31 V N 3.009 123.098 119.914 0.292 0.000 2.588 31 V HA 0.971 5.088 4.120 -0.006 0.000 0.304 31 V C -1.506 174.732 176.094 0.239 0.000 1.042 31 V CA -0.580 61.784 62.300 0.106 0.000 0.877 31 V CB 0.626 32.293 31.823 -0.260 0.000 0.996 31 V HN 1.369 nan 8.190 nan 0.000 0.425 32 W N 4.499 125.678 121.300 -0.201 0.000 3.153 32 W HA 0.949 5.604 4.660 -0.008 0.000 0.316 32 W C -0.493 175.956 176.519 -0.118 0.000 1.255 32 W CA -0.090 57.179 57.345 -0.128 0.000 1.192 32 W CB 0.584 29.995 29.460 -0.081 0.000 1.400 32 W HN 1.415 nan 8.180 nan 0.000 0.568 33 G N 0.478 109.258 108.800 -0.033 0.000 2.398 33 G HA2 0.452 4.409 3.960 -0.006 0.000 0.251 33 G HA3 0.452 4.409 3.960 -0.006 0.000 0.251 33 G C -1.541 173.330 174.900 -0.048 0.000 1.277 33 G CA -0.172 44.856 45.100 -0.118 0.000 0.927 33 G HN 1.238 nan 8.290 nan 0.000 0.477 34 S N -1.131 114.530 115.700 -0.065 0.000 2.564 34 S HA 0.804 5.270 4.470 -0.006 0.000 0.274 34 S C -1.314 173.250 174.600 -0.059 0.000 1.124 34 S CA -0.674 57.493 58.200 -0.054 0.000 0.869 34 S CB 1.239 64.421 63.200 -0.029 0.000 1.105 34 S HN 0.819 nan 8.310 nan 0.000 0.472 35 I N 3.695 124.225 120.570 -0.067 0.000 2.533 35 I HA 0.462 4.629 4.170 -0.006 0.000 0.290 35 I C -0.339 175.739 176.117 -0.066 0.000 1.056 35 I CA -0.816 60.446 61.300 -0.064 0.000 1.057 35 I CB 2.179 40.133 38.000 -0.078 0.000 1.240 35 I HN 0.653 nan 8.210 nan 0.000 0.423 36 K N 2.929 123.296 120.400 -0.055 0.000 2.280 36 K HA 0.814 5.131 4.320 -0.006 0.000 0.234 36 K C 0.642 177.207 176.600 -0.058 0.000 1.028 36 K CA -0.395 55.863 56.287 -0.049 0.000 0.882 36 K CB 1.726 34.206 32.500 -0.032 0.000 1.194 36 K HN 0.735 nan 8.250 nan 0.000 0.458 37 G N -0.156 108.616 108.800 -0.046 0.000 2.143 37 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.248 37 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.248 37 G C -0.557 174.306 174.900 -0.062 0.000 0.991 37 G CA 0.075 45.148 45.100 -0.044 0.000 0.689 37 G HN 0.246 nan 8.290 nan 0.000 0.522 38 L N 1.447 122.618 121.223 -0.087 0.000 2.343 38 L HA 0.661 4.997 4.340 -0.006 0.000 0.275 38 L C 1.453 178.339 176.870 0.026 0.000 1.056 38 L CA -0.270 54.489 54.840 -0.136 0.000 0.804 38 L CB 1.149 43.018 42.059 -0.316 0.000 1.203 38 L HN 0.412 nan 8.230 nan 0.000 0.440 39 T N -0.715 113.927 114.554 0.146 0.000 2.930 39 T HA 0.154 4.500 4.350 -0.006 0.000 0.306 39 T C 0.308 175.153 174.700 0.240 0.000 1.045 39 T CA -0.682 61.524 62.100 0.175 0.000 1.134 39 T CB 0.389 69.350 68.868 0.155 0.000 0.961 39 T HN 0.577 nan 8.240 nan 0.000 0.545 40 E N 1.286 121.555 120.200 0.115 0.000 2.502 40 E HA 0.354 4.700 4.350 -0.006 0.000 0.261 40 E C 0.858 177.488 176.600 0.050 0.000 0.974 40 E CA 1.089 57.537 56.400 0.079 0.000 0.936 40 E CB -0.434 29.289 29.700 0.038 0.000 0.926 40 E HN 1.149 nan 8.360 nan 0.000 0.459 41 G N 2.074 110.893 108.800 0.031 0.000 2.409 41 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.421 41 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.421 41 G C -1.421 173.410 174.900 -0.115 0.000 1.259 41 G CA -0.651 44.420 45.100 -0.049 0.000 1.011 41 G HN 0.448 nan 8.290 nan 0.000 0.497 42 L N 1.772 122.881 121.223 -0.191 0.000 2.371 42 L HA 0.605 4.941 4.340 -0.006 0.000 0.272 42 L C 0.433 177.046 176.870 -0.429 0.000 1.124 42 L CA -0.260 54.472 54.840 -0.180 0.000 0.816 42 L CB 0.850 42.860 42.059 -0.081 0.000 1.129 42 L HN 0.627 nan 8.230 nan 0.000 0.448 43 H N 1.512 120.600 119.070 0.029 0.000 2.934 43 H HA 0.320 4.872 4.556 -0.007 0.000 0.340 43 H C 0.092 175.462 175.328 0.071 0.000 1.008 43 H CA -0.752 55.329 56.048 0.056 0.000 1.317 43 H CB 1.676 31.467 29.762 0.048 0.000 1.670 43 H HN 0.736 nan 8.280 nan 0.000 0.516 44 G N 1.701 110.592 108.800 0.151 0.000 2.414 44 G HA2 0.148 4.104 3.960 -0.006 0.000 0.236 44 G HA3 0.148 4.104 3.960 -0.006 0.000 0.236 44 G C -0.867 174.040 174.900 0.012 0.000 1.293 44 G CA 0.130 45.206 45.100 -0.042 0.000 0.869 44 G HN 0.413 nan 8.290 nan 0.000 0.556 45 F N 2.800 122.574 119.950 -0.294 0.000 2.771 45 F HA 0.439 4.961 4.527 -0.008 0.000 0.365 45 F C -0.252 175.596 175.800 0.081 0.000 1.169 45 F CA -0.944 57.022 58.000 -0.056 0.000 1.093 45 F CB 0.902 39.929 39.000 0.045 0.000 1.363 45 F HN 0.604 nan 8.300 nan 0.000 0.496 46 H N 3.356 122.427 119.070 0.002 0.000 2.717 46 H HA 0.640 5.194 4.556 -0.004 0.000 0.366 46 H C -1.126 174.188 175.328 -0.024 0.000 1.132 46 H CA -1.554 54.447 56.048 -0.078 0.000 1.180 46 H CB 2.414 32.073 29.762 -0.172 0.000 1.678 46 H HN 0.177 nan 8.280 nan 0.000 0.537 47 V N 3.627 123.579 119.914 0.063 0.000 2.364 47 V HA 0.093 4.209 4.120 -0.006 0.000 0.272 47 V C 0.255 176.411 176.094 0.103 0.000 1.036 47 V CA -0.452 61.894 62.300 0.077 0.000 0.880 47 V CB 0.241 32.090 31.823 0.043 0.000 0.991 47 V HN 0.750 nan 8.190 nan 0.000 0.460 48 H N 2.662 121.760 119.070 0.046 0.000 2.496 48 H HA 0.224 4.777 4.556 -0.004 0.000 0.342 48 H C 0.893 176.182 175.328 -0.065 0.000 1.170 48 H CA -0.388 55.704 56.048 0.074 0.000 1.274 48 H CB 2.252 32.089 29.762 0.125 0.000 1.538 48 H HN 0.752 nan 8.280 nan 0.000 0.542 49 E N 1.890 122.065 120.200 -0.042 0.000 2.058 49 E HA -0.140 4.206 4.350 -0.006 0.000 0.194 49 E C -0.452 175.754 176.600 -0.657 0.000 0.997 49 E CA 1.230 57.360 56.400 -0.451 0.000 0.801 49 E CB 0.221 29.461 29.700 -0.766 0.000 0.746 49 E HN 0.262 nan 8.360 nan 0.000 0.450 50 F N -0.797 119.162 119.950 0.015 0.000 2.443 50 F HA 0.410 4.935 4.527 -0.004 0.000 0.335 50 F C 1.006 176.781 175.800 -0.041 0.000 1.104 50 F CA -0.630 57.353 58.000 -0.028 0.000 1.013 50 F CB 1.784 40.782 39.000 -0.005 0.000 1.136 50 F HN -0.109 nan 8.300 nan 0.000 0.470 51 G N 1.143 110.017 108.800 0.124 0.000 3.471 51 G HA2 0.053 4.009 3.960 -0.006 0.000 0.254 51 G HA3 0.053 4.009 3.960 -0.006 0.000 0.254 51 G C -0.668 174.263 174.900 0.052 0.000 1.199 51 G CA -0.085 45.040 45.100 0.042 0.000 1.683 51 G HN 0.503 nan 8.290 nan 0.000 0.625 52 D N 0.257 120.706 120.400 0.082 0.000 2.441 52 D HA 0.116 4.752 4.640 -0.006 0.000 0.231 52 D C 0.257 176.566 176.300 0.015 0.000 1.073 52 D CA -0.705 53.315 54.000 0.034 0.000 0.850 52 D CB 0.948 41.756 40.800 0.013 0.000 1.062 52 D HN 0.067 nan 8.370 nan 0.000 0.524 53 N N 1.810 120.508 118.700 -0.003 0.000 2.251 53 N HA -0.039 4.697 4.740 -0.006 0.000 0.217 53 N C 1.380 176.880 175.510 -0.016 0.000 1.124 53 N CA 0.372 53.415 53.050 -0.012 0.000 0.843 53 N CB 0.318 38.795 38.487 -0.016 0.000 1.024 53 N HN 0.388 nan 8.380 nan 0.000 0.501 54 T N -3.353 111.190 114.554 -0.019 0.000 2.803 54 T HA -0.115 4.232 4.350 -0.006 0.000 0.269 54 T C 1.231 175.919 174.700 -0.020 0.000 1.052 54 T CA 1.189 63.276 62.100 -0.022 0.000 1.136 54 T CB -0.185 68.666 68.868 -0.028 0.000 0.864 54 T HN 0.158 nan 8.240 nan 0.000 0.467 55 A N 0.621 123.430 122.820 -0.019 0.000 2.701 55 A HA 0.729 5.046 4.320 -0.006 0.000 0.297 55 A C 1.121 178.695 177.584 -0.017 0.000 1.197 55 A CA 0.065 52.092 52.037 -0.016 0.000 0.963 55 A CB -0.673 18.318 19.000 -0.014 0.000 1.175 55 A HN 1.263 nan 8.150 nan 0.000 0.531 56 G N -1.286 107.502 108.800 -0.020 0.000 2.681 56 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.220 56 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.220 56 G C 0.872 175.752 174.900 -0.033 0.000 1.353 56 G CA -0.349 44.735 45.100 -0.027 0.000 0.872 56 G HN 0.736 nan 8.290 nan 0.000 0.557 57 c N -0.222 118.347 118.600 -0.052 0.000 2.410 57 c HA -0.013 4.554 4.570 -0.006 0.000 0.281 57 c C 3.166 177.214 174.090 -0.070 0.000 1.318 57 c CA 2.001 58.279 56.329 -0.084 0.000 1.776 57 c CB -1.719 40.715 42.510 -0.127 0.000 1.942 57 c HN 0.897 nan 8.230 nan 0.000 0.508 58 T N 1.816 116.349 114.554 -0.035 0.000 2.665 58 T HA -0.179 4.167 4.350 -0.006 0.000 0.268 58 T C 1.864 176.578 174.700 0.022 0.000 1.035 58 T CA 2.162 64.261 62.100 -0.002 0.000 1.151 58 T CB -0.458 68.414 68.868 0.006 0.000 0.862 58 T HN 0.792 nan 8.240 nan 0.000 0.438 59 S N 1.582 117.290 115.700 0.013 0.000 2.584 59 S HA 0.118 4.584 4.470 -0.006 0.000 0.240 59 S C 2.078 176.731 174.600 0.088 0.000 0.975 59 S CA 0.579 58.795 58.200 0.028 0.000 0.949 59 S CB -0.455 62.742 63.200 -0.005 0.000 0.761 59 S HN 0.535 nan 8.310 nan 0.000 0.536 60 A N 1.366 124.240 122.820 0.090 0.000 2.119 60 A HA 0.500 4.817 4.320 -0.006 0.000 0.216 60 A C 1.648 179.428 177.584 0.326 0.000 1.152 60 A CA 0.688 52.825 52.037 0.167 0.000 0.708 60 A CB -1.204 17.820 19.000 0.040 0.000 0.805 60 A HN 1.307 nan 8.150 nan 0.000 0.460 61 G N -0.471 108.504 108.800 0.291 0.000 2.562 61 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.250 61 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.250 61 G C -2.286 172.847 174.900 0.389 0.000 1.269 61 G CA -0.073 45.233 45.100 0.343 0.000 0.919 61 G HN 0.529 nan 8.290 nan 0.000 0.574 62 P HA 0.237 nan 4.420 nan 0.000 0.289 62 P C -0.154 177.176 177.300 0.050 0.000 1.299 62 P CA -0.332 62.842 63.100 0.124 0.000 0.766 62 P CB 0.295 31.999 31.700 0.008 0.000 1.226 63 H N -1.174 117.723 119.070 -0.289 0.000 2.815 63 H HA 0.039 4.590 4.556 -0.008 0.000 0.350 63 H C -0.003 175.190 175.328 -0.225 0.000 1.080 63 H CA -0.628 55.173 56.048 -0.411 0.000 1.433 63 H CB 0.026 29.575 29.762 -0.356 0.000 1.432 63 H HN 0.275 nan 8.280 nan 0.000 0.592 64 F N 3.781 123.620 119.950 -0.186 0.000 2.504 64 F HA -0.040 4.487 4.527 0.001 0.000 0.365 64 F C 0.114 175.792 175.800 -0.204 0.000 1.140 64 F CA -0.395 57.484 58.000 -0.202 0.000 1.077 64 F CB -0.492 38.405 39.000 -0.171 0.000 1.106 64 F HN 0.439 nan 8.300 nan 0.000 0.578 65 N N 7.909 126.365 118.700 -0.408 0.000 2.733 65 N HA 0.323 5.060 4.740 -0.006 0.000 0.271 65 N C -2.065 173.210 175.510 -0.391 0.000 1.720 65 N CA -1.613 51.156 53.050 -0.469 0.000 0.803 65 N CB 0.666 38.811 38.487 -0.570 0.000 1.208 65 N HN 0.242 nan 8.380 nan 0.000 0.498 66 P HA -0.017 nan 4.420 nan 0.000 0.229 66 P C 0.729 177.926 177.300 -0.172 0.000 1.160 66 P CA 0.621 63.548 63.100 -0.287 0.000 0.777 66 P CB 0.599 32.108 31.700 -0.317 0.000 0.814 67 L N -0.657 120.451 121.223 -0.192 0.000 2.611 67 L HA 0.148 4.484 4.340 -0.006 0.000 0.229 67 L C 0.450 177.277 176.870 -0.072 0.000 1.137 67 L CA -0.079 54.703 54.840 -0.097 0.000 0.901 67 L CB -0.672 41.339 42.059 -0.080 0.000 1.098 67 L HN -0.152 nan 8.230 nan 0.000 0.456 68 S N 0.724 116.368 115.700 -0.094 0.000 3.559 68 S HA -0.207 4.259 4.470 -0.006 0.000 0.369 68 S C 0.583 175.174 174.600 -0.015 0.000 0.987 68 S CA 0.738 58.900 58.200 -0.063 0.000 1.187 68 S CB -1.034 62.141 63.200 -0.042 0.000 0.914 68 S HN 0.499 nan 8.310 nan 0.000 0.480 69 R N 0.511 121.026 120.500 0.024 0.000 2.606 69 R HA 0.559 4.895 4.340 -0.006 0.000 0.249 69 R C 0.447 176.840 176.300 0.155 0.000 1.127 69 R CA -0.797 55.340 56.100 0.062 0.000 1.133 69 R CB 0.701 31.020 30.300 0.030 0.000 1.243 69 R HN 0.160 nan 8.270 nan 0.000 0.558 70 K N 0.386 120.830 120.400 0.073 0.000 2.126 70 K HA 0.069 4.385 4.320 -0.006 0.000 0.257 70 K C -0.424 176.107 176.600 -0.115 0.000 1.007 70 K CA -0.337 55.986 56.287 0.059 0.000 0.928 70 K CB 0.614 33.117 32.500 0.004 0.000 1.013 70 K HN 0.451 nan 8.250 nan 0.000 0.473 71 H N -0.265 118.588 119.070 -0.361 0.000 2.732 71 H HA 0.320 4.875 4.556 -0.002 0.000 0.351 71 H C -0.030 175.082 175.328 -0.361 0.000 1.090 71 H CA 0.724 56.310 56.048 -0.769 0.000 1.431 71 H CB 0.685 30.132 29.762 -0.525 0.000 1.447 71 H HN 0.639 nan 8.280 nan 0.000 0.582 72 G N 1.896 110.100 108.800 -0.993 0.000 2.870 72 G HA2 0.501 4.458 3.960 -0.006 0.000 0.299 72 G HA3 0.501 4.458 3.960 -0.006 0.000 0.299 72 G C -0.402 174.111 174.900 -0.645 0.000 1.324 72 G CA -0.585 44.121 45.100 -0.656 0.000 0.808 72 G HN 0.901 nan 8.290 nan 0.000 0.535 73 G N -0.858 107.755 108.800 -0.312 0.000 2.528 73 G HA2 0.526 4.482 3.960 -0.006 0.000 0.289 73 G HA3 0.526 4.482 3.960 -0.006 0.000 0.289 73 G C -1.209 173.620 174.900 -0.117 0.000 1.192 73 G CA -0.924 44.077 45.100 -0.165 0.000 0.921 73 G HN 0.303 nan 8.290 nan 0.000 0.512 74 P HA -0.077 nan 4.420 nan 0.000 0.216 74 P C 1.404 178.694 177.300 -0.017 0.000 1.150 74 P CA 1.296 64.390 63.100 -0.011 0.000 0.837 74 P CB 0.236 31.963 31.700 0.044 0.000 0.786 75 K N -0.967 119.422 120.400 -0.018 0.000 2.432 75 K HA 0.003 4.320 4.320 -0.006 0.000 0.196 75 K C 0.197 176.779 176.600 -0.031 0.000 1.038 75 K CA 0.349 56.627 56.287 -0.015 0.000 0.986 75 K CB -0.286 32.208 32.500 -0.010 0.000 0.782 75 K HN 0.241 nan 8.250 nan 0.000 0.485 76 D N 1.129 121.496 120.400 -0.056 0.000 2.345 76 D HA -0.031 4.605 4.640 -0.006 0.000 0.247 76 D C 0.964 177.228 176.300 -0.059 0.000 1.108 76 D CA 0.151 54.111 54.000 -0.066 0.000 0.894 76 D CB 1.649 42.387 40.800 -0.104 0.000 1.203 76 D HN -0.029 nan 8.370 nan 0.000 0.430 77 E N 1.226 121.398 120.200 -0.046 0.000 2.077 77 E HA -0.197 4.150 4.350 -0.006 0.000 0.193 77 E C 0.128 176.699 176.600 -0.048 0.000 0.989 77 E CA 1.078 57.456 56.400 -0.036 0.000 0.800 77 E CB 0.147 29.832 29.700 -0.026 0.000 0.746 77 E HN 0.345 nan 8.360 nan 0.000 0.452 78 E N 0.573 120.736 120.200 -0.062 0.000 2.044 78 E HA 0.215 4.561 4.350 -0.006 0.000 0.282 78 E C -0.788 175.737 176.600 -0.125 0.000 1.031 78 E CA -0.279 56.078 56.400 -0.073 0.000 0.824 78 E CB 0.109 29.772 29.700 -0.062 0.000 1.076 78 E HN 0.244 nan 8.360 nan 0.000 0.395 79 R N 2.022 122.447 120.500 -0.124 0.000 2.712 79 R HA 0.380 4.716 4.340 -0.006 0.000 0.272 79 R C -0.945 175.298 176.300 -0.094 0.000 1.032 79 R CA -0.926 55.054 56.100 -0.201 0.000 0.874 79 R CB 0.575 30.759 30.300 -0.193 0.000 1.256 79 R HN 0.421 nan 8.270 nan 0.000 0.468 80 H N -0.120 118.882 119.070 -0.114 0.000 2.615 80 H HA 0.120 4.672 4.556 -0.007 0.000 0.363 80 H C 1.093 176.298 175.328 -0.205 0.000 1.148 80 H CA -0.659 55.303 56.048 -0.144 0.000 1.401 80 H CB 1.687 31.406 29.762 -0.072 0.000 1.461 80 H HN 0.277 nan 8.280 nan 0.000 0.588 81 V N 2.410 122.204 119.914 -0.199 0.000 2.324 81 V HA -0.237 3.879 4.120 -0.006 0.000 0.250 81 V C 2.315 178.353 176.094 -0.093 0.000 1.060 81 V CA 2.362 64.484 62.300 -0.296 0.000 1.042 81 V CB -0.738 30.680 31.823 -0.675 0.000 0.650 81 V HN 1.079 nan 8.190 nan 0.000 0.450 82 G N -0.766 108.012 108.800 -0.038 0.000 2.776 82 G HA2 -0.091 3.865 3.960 -0.006 0.000 0.209 82 G HA3 -0.091 3.865 3.960 -0.006 0.000 0.209 82 G C 0.214 175.088 174.900 -0.043 0.000 1.145 82 G CA -0.010 45.097 45.100 0.011 0.000 0.791 82 G HN 0.449 nan 8.290 nan 0.000 0.530 83 D N 0.711 121.086 120.400 -0.041 0.000 2.435 83 D HA 0.221 4.857 4.640 -0.006 0.000 0.230 83 D C 1.124 177.461 176.300 0.062 0.000 1.215 83 D CA 0.001 53.970 54.000 -0.052 0.000 0.947 83 D CB 0.955 41.664 40.800 -0.151 0.000 1.048 83 D HN 0.134 nan 8.370 nan 0.000 0.512 84 L N 1.018 122.353 121.223 0.187 0.000 2.667 84 L HA 0.243 4.580 4.340 -0.006 0.000 0.232 84 L C 1.621 178.677 176.870 0.310 0.000 1.138 84 L CA -0.200 54.789 54.840 0.248 0.000 0.921 84 L CB -0.110 42.119 42.059 0.284 0.000 1.180 84 L HN 0.521 nan 8.230 nan 0.000 0.487 85 G N 1.053 110.031 108.800 0.297 0.000 2.536 85 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.277 85 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.277 85 G C -0.129 174.929 174.900 0.264 0.000 1.155 85 G CA -0.212 45.036 45.100 0.248 0.000 0.960 85 G HN 0.303 nan 8.290 nan 0.000 0.544 86 N N -0.160 118.644 118.700 0.173 0.000 2.262 86 N HA 0.639 5.375 4.740 -0.006 0.000 0.295 86 N C -0.315 175.211 175.510 0.025 0.000 1.161 86 N CA 0.286 53.406 53.050 0.117 0.000 0.767 86 N CB 2.437 40.968 38.487 0.073 0.000 1.499 86 N HN 1.323 nan 8.380 nan 0.000 0.476 87 V N -1.750 118.151 119.914 -0.021 0.000 2.815 87 V HA 0.731 4.847 4.120 -0.006 0.000 0.314 87 V C -0.029 176.057 176.094 -0.013 0.000 1.064 87 V CA -0.510 61.713 62.300 -0.127 0.000 0.952 87 V CB 1.647 33.252 31.823 -0.362 0.000 1.020 87 V HN 0.563 nan 8.190 nan 0.000 0.439 88 T N 3.144 117.681 114.554 -0.029 0.000 2.758 88 T HA 0.756 5.102 4.350 -0.006 0.000 0.285 88 T C 0.084 174.803 174.700 0.031 0.000 0.981 88 T CA 0.121 62.231 62.100 0.017 0.000 0.965 88 T CB 1.221 70.088 68.868 -0.002 0.000 0.927 88 T HN 1.328 nan 8.240 nan 0.000 0.448 89 A N 3.559 126.434 122.820 0.092 0.000 2.290 89 A HA 0.619 4.935 4.320 -0.006 0.000 0.310 89 A C 0.394 178.005 177.584 0.045 0.000 1.202 89 A CA -0.909 51.170 52.037 0.070 0.000 0.837 89 A CB 0.301 19.379 19.000 0.129 0.000 1.139 89 A HN 0.873 nan 8.150 nan 0.000 0.509 90 D N 1.733 122.146 120.400 0.021 0.000 2.398 90 D HA 0.054 4.691 4.640 -0.006 0.000 0.264 90 D C 1.124 177.435 176.300 0.018 0.000 1.263 90 D CA -0.120 53.888 54.000 0.014 0.000 1.037 90 D CB 0.381 41.184 40.800 0.005 0.000 1.101 90 D HN 0.490 nan 8.370 nan 0.000 0.551 91 K N -0.925 119.482 120.400 0.012 0.000 2.365 91 K HA -0.076 4.240 4.320 -0.006 0.000 0.199 91 K C -0.177 176.429 176.600 0.011 0.000 1.045 91 K CA 0.815 57.109 56.287 0.013 0.000 0.962 91 K CB -0.122 32.384 32.500 0.009 0.000 0.759 91 K HN 0.300 nan 8.250 nan 0.000 0.469 92 D N 1.086 121.490 120.400 0.008 0.000 2.342 92 D HA 0.084 4.720 4.640 -0.006 0.000 0.221 92 D C 0.693 176.994 176.300 0.002 0.000 1.101 92 D CA 0.620 54.622 54.000 0.004 0.000 0.837 92 D CB 0.631 41.431 40.800 0.001 0.000 0.938 92 D HN 0.501 nan 8.370 nan 0.000 0.508 93 G N 0.675 109.480 108.800 0.008 0.000 2.148 93 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.254 93 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.254 93 G C 0.304 175.194 174.900 -0.017 0.000 0.981 93 G CA 0.088 45.189 45.100 0.002 0.000 0.670 93 G HN 0.300 nan 8.290 nan 0.000 0.528 94 V N 0.609 120.515 119.914 -0.012 0.000 2.398 94 V HA 0.766 4.882 4.120 -0.006 0.000 0.286 94 V C 0.529 176.608 176.094 -0.025 0.000 1.026 94 V CA -0.139 62.147 62.300 -0.023 0.000 0.868 94 V CB 1.625 33.438 31.823 -0.017 0.000 0.982 94 V HN 1.146 nan 8.190 nan 0.000 0.443 95 A N 3.451 126.243 122.820 -0.047 0.000 2.277 95 A HA 0.584 4.900 4.320 -0.006 0.000 0.318 95 A C -0.471 177.067 177.584 -0.076 0.000 1.339 95 A CA -0.533 51.468 52.037 -0.060 0.000 0.875 95 A CB 0.236 19.186 19.000 -0.084 0.000 1.158 95 A HN 0.820 nan 8.150 nan 0.000 0.514 96 D N 1.365 121.731 120.400 -0.056 0.000 2.348 96 D HA 0.413 5.049 4.640 -0.006 0.000 0.253 96 D C -0.307 175.945 176.300 -0.079 0.000 1.161 96 D CA 0.741 54.713 54.000 -0.047 0.000 0.876 96 D CB 1.134 41.923 40.800 -0.019 0.000 1.160 96 D HN 0.231 nan 8.370 nan 0.000 0.459 97 V N 2.378 122.242 119.914 -0.084 0.000 2.459 97 V HA 0.573 4.689 4.120 -0.006 0.000 0.295 97 V C -0.141 175.957 176.094 0.008 0.000 1.029 97 V CA -0.557 61.671 62.300 -0.120 0.000 0.874 97 V CB 1.694 33.377 31.823 -0.233 0.000 0.985 97 V HN 0.503 nan 8.190 nan 0.000 0.438 98 S N 5.610 121.317 115.700 0.012 0.000 2.609 98 S HA 0.712 5.178 4.470 -0.006 0.000 0.250 98 S C -1.086 173.541 174.600 0.046 0.000 1.112 98 S CA -0.338 57.900 58.200 0.063 0.000 1.102 98 S CB 0.240 63.456 63.200 0.027 0.000 1.124 98 S HN 0.565 nan 8.310 nan 0.000 0.460 99 I N 2.769 123.391 120.570 0.086 0.000 2.828 99 I HA 0.535 4.701 4.170 -0.006 0.000 0.302 99 I C -0.441 175.738 176.117 0.103 0.000 1.101 99 I CA -0.752 60.602 61.300 0.090 0.000 1.031 99 I CB 2.437 40.517 38.000 0.133 0.000 1.231 99 I HN 0.515 nan 8.210 nan 0.000 0.427 100 E N 3.045 123.298 120.200 0.087 0.000 2.234 100 E HA 0.464 4.810 4.350 -0.006 0.000 0.266 100 E C -1.896 174.765 176.600 0.100 0.000 0.877 100 E CA -0.510 55.945 56.400 0.091 0.000 0.758 100 E CB 2.207 31.941 29.700 0.055 0.000 1.170 100 E HN 0.565 nan 8.360 nan 0.000 0.415 101 D N 1.337 121.810 120.400 0.122 0.000 2.819 101 D HA 0.343 4.979 4.640 -0.006 0.000 0.232 101 D C -0.846 175.520 176.300 0.110 0.000 1.160 101 D CA -0.475 53.595 54.000 0.116 0.000 0.858 101 D CB 1.920 42.807 40.800 0.146 0.000 1.610 101 D HN 0.231 nan 8.370 nan 0.000 0.481 102 S N 1.219 116.973 115.700 0.090 0.000 2.663 102 S HA 0.150 4.616 4.470 -0.006 0.000 0.243 102 S C 0.852 175.513 174.600 0.101 0.000 1.009 102 S CA -0.316 57.937 58.200 0.088 0.000 0.988 102 S CB 0.739 63.978 63.200 0.065 0.000 0.896 102 S HN 0.364 nan 8.310 nan 0.000 0.502 103 V N 1.585 121.562 119.914 0.105 0.000 2.908 103 V HA 0.280 4.396 4.120 -0.006 0.000 0.240 103 V C 0.944 177.129 176.094 0.152 0.000 1.117 103 V CA 0.119 62.486 62.300 0.113 0.000 1.133 103 V CB -0.149 31.691 31.823 0.029 0.000 0.857 103 V HN 0.578 nan 8.190 nan 0.000 0.478 104 I N -1.068 119.579 120.570 0.128 0.000 3.060 104 I HA 0.496 4.663 4.170 -0.006 0.000 0.285 104 I C 0.140 176.363 176.117 0.177 0.000 1.190 104 I CA 0.571 61.964 61.300 0.156 0.000 1.363 104 I CB 0.783 38.878 38.000 0.158 0.000 1.396 104 I HN 0.100 nan 8.210 nan 0.000 0.607 105 S N 2.413 118.215 115.700 0.169 0.000 2.607 105 S HA 0.555 5.021 4.470 -0.006 0.000 0.273 105 S C -0.056 174.584 174.600 0.067 0.000 1.148 105 S CA -0.854 57.422 58.200 0.127 0.000 0.833 105 S CB 1.667 64.945 63.200 0.131 0.000 1.130 105 S HN 0.688 nan 8.310 nan 0.000 0.470 106 L N 2.212 123.464 121.223 0.049 0.000 2.700 106 L HA 0.359 4.696 4.340 -0.006 0.000 0.234 106 L C 0.031 176.906 176.870 0.008 0.000 1.156 106 L CA -0.030 54.813 54.840 0.005 0.000 0.946 106 L CB 0.010 42.084 42.059 0.026 0.000 1.216 106 L HN 0.651 nan 8.230 nan 0.000 0.493 107 S N -1.854 113.862 115.700 0.026 0.000 2.565 107 S HA 0.812 5.278 4.470 -0.006 0.000 0.269 107 S C -0.141 174.476 174.600 0.027 0.000 1.153 107 S CA -0.240 57.971 58.200 0.019 0.000 0.835 107 S CB 2.248 65.458 63.200 0.017 0.000 1.122 107 S HN 0.310 nan 8.310 nan 0.000 0.462 108 G N 1.480 110.291 108.800 0.018 0.000 2.632 108 G HA2 -0.149 3.807 3.960 -0.006 0.000 0.224 108 G HA3 -0.149 3.807 3.960 -0.006 0.000 0.224 108 G C -0.211 174.714 174.900 0.042 0.000 1.341 108 G CA 0.366 45.471 45.100 0.009 0.000 0.880 108 G HN 0.782 nan 8.290 nan 0.000 0.566 109 D N -0.312 120.098 120.400 0.018 0.000 2.219 109 D HA -0.014 4.623 4.640 -0.006 0.000 0.205 109 D C 1.647 178.130 176.300 0.306 0.000 0.970 109 D CA 1.634 55.695 54.000 0.103 0.000 0.851 109 D CB -0.238 40.588 40.800 0.044 0.000 0.943 109 D HN 0.694 nan 8.370 nan 0.000 0.488 110 H N -0.666 118.479 119.070 0.126 0.000 2.526 110 H HA 0.165 4.714 4.556 -0.011 0.000 0.274 110 H C 0.591 176.079 175.328 0.266 0.000 0.999 110 H CA -0.771 55.400 56.048 0.204 0.000 1.157 110 H CB 0.346 30.162 29.762 0.089 0.000 1.407 110 H HN 0.035 nan 8.280 nan 0.000 0.568 111 C N 2.658 122.103 119.300 0.241 0.000 2.523 111 C HA -0.045 4.412 4.460 -0.006 0.000 0.406 111 C C 2.092 177.041 174.990 -0.067 0.000 1.449 111 C CA -0.083 58.979 59.018 0.072 0.000 1.588 111 C CB -1.331 26.416 27.740 0.013 0.000 2.514 111 C HN 0.673 nan 8.230 nan 0.000 0.606 112 I N 4.812 125.304 120.570 -0.131 0.000 3.883 112 I HA 0.306 4.473 4.170 -0.006 0.000 0.326 112 I C 0.237 176.164 176.117 -0.317 0.000 1.283 112 I CA -0.269 60.857 61.300 -0.290 0.000 1.161 112 I CB -0.452 37.394 38.000 -0.257 0.000 1.012 112 I HN 0.342 nan 8.210 nan 0.000 0.421 113 I N 3.754 124.181 120.570 -0.239 0.000 2.668 113 I HA 0.187 4.354 4.170 -0.006 0.000 0.285 113 I C 1.534 177.543 176.117 -0.180 0.000 1.168 113 I CA 0.816 61.996 61.300 -0.201 0.000 1.424 113 I CB -0.301 37.622 38.000 -0.129 0.000 1.377 113 I HN 0.583 nan 8.210 nan 0.000 0.560 114 G N 6.048 114.752 108.800 -0.160 0.000 2.175 114 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.244 114 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.244 114 G C 0.708 175.526 174.900 -0.137 0.000 0.982 114 G CA -0.227 44.801 45.100 -0.120 0.000 0.641 114 G HN 0.548 nan 8.290 nan 0.000 0.527 115 R N -0.400 119.974 120.500 -0.210 0.000 2.602 115 R HA 0.678 5.014 4.340 -0.006 0.000 0.237 115 R C -0.504 175.715 176.300 -0.135 0.000 1.219 115 R CA -0.193 55.773 56.100 -0.223 0.000 1.121 115 R CB 0.509 30.558 30.300 -0.417 0.000 1.408 115 R HN 0.112 nan 8.270 nan 0.000 0.559 116 T N 1.695 116.202 114.554 -0.079 0.000 2.786 116 T HA 0.262 4.609 4.350 -0.006 0.000 0.283 116 T C -0.876 173.823 174.700 -0.002 0.000 0.992 116 T CA -0.586 61.495 62.100 -0.031 0.000 0.954 116 T CB 0.973 69.840 68.868 -0.001 0.000 0.934 116 T HN 0.153 nan 8.240 nan 0.000 0.440 117 L N 5.868 127.077 121.223 -0.024 0.000 2.319 117 L HA 0.599 4.935 4.340 -0.006 0.000 0.280 117 L C -0.854 175.992 176.870 -0.040 0.000 1.099 117 L CA 0.062 54.883 54.840 -0.032 0.000 0.828 117 L CB 0.531 42.591 42.059 0.001 0.000 1.150 117 L HN 0.406 nan 8.230 nan 0.000 0.442 118 V N 5.774 125.671 119.914 -0.028 0.000 2.588 118 V HA 0.428 4.544 4.120 -0.006 0.000 0.304 118 V C -0.518 175.570 176.094 -0.010 0.000 1.042 118 V CA -0.829 61.426 62.300 -0.076 0.000 0.877 118 V CB 1.850 33.538 31.823 -0.224 0.000 0.996 118 V HN 0.511 nan 8.190 nan 0.000 0.425 119 V N 5.124 125.029 119.914 -0.015 0.000 2.370 119 V HA 0.492 4.608 4.120 -0.006 0.000 0.279 119 V C -0.055 176.006 176.094 -0.054 0.000 1.029 119 V CA -0.193 62.163 62.300 0.094 0.000 0.870 119 V CB 0.901 32.797 31.823 0.122 0.000 0.984 119 V HN 0.883 nan 8.190 nan 0.000 0.451 120 H N 3.826 122.944 119.070 0.079 0.000 2.508 120 H HA 0.234 4.787 4.556 -0.005 0.000 0.358 120 H C 0.798 176.241 175.328 0.192 0.000 1.212 120 H CA 0.145 56.254 56.048 0.101 0.000 1.356 120 H CB 1.706 31.511 29.762 0.073 0.000 1.525 120 H HN 0.804 nan 8.280 nan 0.000 0.578 121 E N 1.297 121.667 120.200 0.284 0.000 2.051 121 E HA -0.108 4.238 4.350 -0.006 0.000 0.192 121 E C -0.262 176.471 176.600 0.221 0.000 0.991 121 E CA 1.212 57.753 56.400 0.235 0.000 0.799 121 E CB 0.362 30.157 29.700 0.158 0.000 0.748 121 E HN 0.452 nan 8.360 nan 0.000 0.449 122 K N -0.717 119.776 120.400 0.155 0.000 2.316 122 K HA 0.566 4.882 4.320 -0.006 0.000 0.234 122 K C -0.765 175.837 176.600 0.004 0.000 1.054 122 K CA -0.614 55.692 56.287 0.032 0.000 0.879 122 K CB 1.434 33.959 32.500 0.042 0.000 1.252 122 K HN 0.034 nan 8.250 nan 0.000 0.471 123 A N 1.246 124.042 122.820 -0.040 0.000 2.462 123 A HA 0.027 4.343 4.320 -0.006 0.000 0.243 123 A C -0.350 177.265 177.584 0.051 0.000 1.076 123 A CA 0.034 52.063 52.037 -0.012 0.000 0.773 123 A CB 0.003 18.988 19.000 -0.025 0.000 1.010 123 A HN 0.658 nan 8.150 nan 0.000 0.493 124 D N 1.373 121.830 120.400 0.096 0.000 2.317 124 D HA 0.153 4.790 4.640 -0.006 0.000 0.252 124 D C 0.395 176.780 176.300 0.143 0.000 1.174 124 D CA -0.207 53.898 54.000 0.175 0.000 0.866 124 D CB 0.962 41.950 40.800 0.314 0.000 1.127 124 D HN 0.519 nan 8.370 nan 0.000 0.467 125 D N 3.634 124.113 120.400 0.132 0.000 2.352 125 D HA -0.066 4.570 4.640 -0.006 0.000 0.232 125 D C 1.136 177.485 176.300 0.082 0.000 1.055 125 D CA -0.106 53.947 54.000 0.088 0.000 0.891 125 D CB -0.631 40.206 40.800 0.061 0.000 0.897 125 D HN 0.563 nan 8.370 nan 0.000 0.529 126 L N -1.247 120.047 121.223 0.119 0.000 3.843 126 L HA -0.232 4.104 4.340 -0.006 0.000 0.411 126 L C 1.315 178.142 176.870 -0.072 0.000 1.205 126 L CA 0.214 55.044 54.840 -0.016 0.000 0.945 126 L CB -2.288 39.753 42.059 -0.030 0.000 1.929 126 L HN 0.414 nan 8.230 nan 0.000 0.934 127 G N -0.690 108.143 108.800 0.055 0.000 2.153 127 G HA2 -0.349 3.607 3.960 -0.006 0.000 0.252 127 G HA3 -0.349 3.607 3.960 -0.006 0.000 0.252 127 G C 0.438 175.344 174.900 0.010 0.000 0.994 127 G CA 0.773 45.897 45.100 0.040 0.000 0.698 127 G HN 0.433 nan 8.290 nan 0.000 0.521 128 K N -0.069 120.340 120.400 0.015 0.000 2.514 128 K HA 0.434 4.750 4.320 -0.006 0.000 0.207 128 K C 2.001 178.610 176.600 0.015 0.000 1.035 128 K CA 0.641 56.932 56.287 0.007 0.000 1.113 128 K CB 0.228 32.728 32.500 -0.000 0.000 0.846 128 K HN 0.280 nan 8.250 nan 0.000 0.491 129 G N -0.520 108.295 108.800 0.025 0.000 2.712 129 G HA2 0.128 4.084 3.960 -0.006 0.000 0.212 129 G HA3 0.128 4.084 3.960 -0.006 0.000 0.212 129 G C 0.935 175.845 174.900 0.016 0.000 1.142 129 G CA 0.241 45.355 45.100 0.022 0.000 0.789 129 G HN 0.389 nan 8.290 nan 0.000 0.535 130 G N -0.019 108.789 108.800 0.013 0.000 2.147 130 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.244 130 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.244 130 G C 0.049 174.955 174.900 0.009 0.000 1.005 130 G CA 0.505 45.611 45.100 0.009 0.000 0.713 130 G HN 1.067 nan 8.290 nan 0.000 0.515 131 N N -2.772 115.935 118.700 0.011 0.000 2.697 131 N HA 0.727 5.463 4.740 -0.006 0.000 0.272 131 N C 0.807 176.323 175.510 0.009 0.000 1.381 131 N CA 0.376 53.432 53.050 0.009 0.000 0.797 131 N CB 0.243 38.736 38.487 0.009 0.000 1.523 131 N HN 0.448 nan 8.380 nan 0.000 0.518 132 E N -0.088 120.116 120.200 0.006 0.000 2.077 132 E HA -0.210 4.136 4.350 -0.006 0.000 0.193 132 E C 1.440 178.042 176.600 0.003 0.000 0.989 132 E CA 1.903 58.306 56.400 0.005 0.000 0.800 132 E CB -0.969 28.732 29.700 0.003 0.000 0.746 132 E HN 0.783 nan 8.360 nan 0.000 0.452 133 E N 0.446 120.645 120.200 -0.001 0.000 2.204 133 E HA -0.110 4.236 4.350 -0.006 0.000 0.195 133 E C 2.213 178.805 176.600 -0.012 0.000 0.990 133 E CA 1.291 57.684 56.400 -0.012 0.000 0.821 133 E CB -0.387 29.308 29.700 -0.009 0.000 0.750 133 E HN 0.453 nan 8.360 nan 0.000 0.477 134 S N -1.421 114.286 115.700 0.011 0.000 2.399 134 S HA -0.135 4.331 4.470 -0.006 0.000 0.231 134 S C 1.893 176.540 174.600 0.079 0.000 1.022 134 S CA 1.709 59.933 58.200 0.041 0.000 0.983 134 S CB -0.460 62.765 63.200 0.041 0.000 0.803 134 S HN 0.359 nan 8.310 nan 0.000 0.480 135 T N 0.208 114.791 114.554 0.049 0.000 3.129 135 T HA 0.259 4.605 4.350 -0.006 0.000 0.251 135 T C 1.220 175.962 174.700 0.070 0.000 1.117 135 T CA 0.374 62.510 62.100 0.060 0.000 1.034 135 T CB -0.034 68.852 68.868 0.030 0.000 0.968 135 T HN 0.475 nan 8.240 nan 0.000 0.526 136 K N -0.209 120.200 120.400 0.014 0.000 2.312 136 K HA 0.144 4.461 4.320 -0.006 0.000 0.206 136 K C 1.990 178.461 176.600 -0.216 0.000 1.121 136 K CA 0.799 57.069 56.287 -0.027 0.000 0.923 136 K CB 0.364 32.824 32.500 -0.067 0.000 1.162 136 K HN 0.227 nan 8.250 nan 0.000 0.478 137 T N -3.369 110.979 114.554 -0.342 0.000 3.016 137 T HA 0.251 4.598 4.350 -0.006 0.000 0.271 137 T C 1.241 175.609 174.700 -0.553 0.000 0.968 137 T CA 0.349 62.133 62.100 -0.526 0.000 0.891 137 T CB 1.059 69.742 68.868 -0.308 0.000 1.149 137 T HN 0.317 nan 8.240 nan 0.000 0.524 138 G N 2.717 111.322 108.800 -0.325 0.000 2.143 138 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.248 138 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.248 138 G C 0.340 175.262 174.900 0.037 0.000 0.991 138 G CA 0.059 45.171 45.100 0.020 0.000 0.689 138 G HN 0.663 nan 8.290 nan 0.000 0.522 139 N N -1.980 116.714 118.700 -0.011 0.000 2.721 139 N HA -0.281 4.455 4.740 -0.006 0.000 0.249 139 N C 1.436 176.965 175.510 0.032 0.000 1.072 139 N CA 1.307 54.365 53.050 0.013 0.000 0.710 139 N CB -1.224 37.278 38.487 0.024 0.000 0.993 139 N HN 1.505 nan 8.380 nan 0.000 0.547 140 A N -0.086 122.744 122.820 0.018 0.000 2.206 140 A HA 0.369 4.685 4.320 -0.006 0.000 0.211 140 A C 1.640 179.296 177.584 0.120 0.000 1.158 140 A CA 1.690 53.743 52.037 0.027 0.000 0.761 140 A CB -0.219 18.714 19.000 -0.112 0.000 0.801 140 A HN 1.060 nan 8.150 nan 0.000 0.473 141 G N -0.598 108.273 108.800 0.119 0.000 2.547 141 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.271 141 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.271 141 G C 0.450 175.532 174.900 0.303 0.000 1.209 141 G CA 0.022 45.223 45.100 0.168 0.000 0.959 141 G HN 0.924 nan 8.290 nan 0.000 0.563 142 S N 0.844 116.671 115.700 0.210 0.000 2.554 142 S HA 0.264 4.731 4.470 -0.006 0.000 0.290 142 S C 1.029 175.678 174.600 0.083 0.000 1.309 142 S CA 0.332 58.622 58.200 0.149 0.000 1.047 142 S CB 0.038 63.288 63.200 0.083 0.000 0.828 142 S HN 0.591 nan 8.310 nan 0.000 0.509 143 R N 3.792 124.257 120.500 -0.057 0.000 2.220 143 R HA 0.212 4.548 4.340 -0.006 0.000 0.340 143 R C 0.769 176.976 176.300 -0.155 0.000 1.076 143 R CA -0.257 55.679 56.100 -0.272 0.000 0.920 143 R CB 0.162 30.308 30.300 -0.257 0.000 1.062 143 R HN 0.613 nan 8.270 nan 0.000 0.469 144 L N 1.379 122.517 121.223 -0.142 0.000 2.072 144 L HA 0.085 4.421 4.340 -0.006 0.000 0.205 144 L C 0.950 177.770 176.870 -0.083 0.000 1.079 144 L CA 0.916 55.709 54.840 -0.079 0.000 0.752 144 L CB -0.082 41.942 42.059 -0.058 0.000 0.906 144 L HN 0.617 nan 8.230 nan 0.000 0.436 145 A N -1.232 121.527 122.820 -0.101 0.000 2.594 145 A HA 0.602 4.918 4.320 -0.006 0.000 0.295 145 A C -1.101 176.430 177.584 -0.089 0.000 1.071 145 A CA -0.627 51.364 52.037 -0.077 0.000 0.685 145 A CB 1.265 20.234 19.000 -0.051 0.000 1.285 145 A HN 0.272 nan 8.150 nan 0.000 0.405 146 c N -0.760 117.798 118.600 -0.071 0.000 3.291 146 c HA 1.072 5.638 4.570 -0.006 0.000 0.316 146 c C 0.158 174.227 174.090 -0.035 0.000 1.391 146 c CA -0.146 56.144 56.329 -0.064 0.000 1.394 146 c CB 1.230 43.682 42.510 -0.096 0.000 1.744 146 c HN 2.304 nan 8.230 nan 0.000 0.461 147 G N -0.132 108.654 108.800 -0.024 0.000 2.703 147 G HA2 0.600 4.556 3.960 -0.006 0.000 0.294 147 G HA3 0.600 4.556 3.960 -0.006 0.000 0.294 147 G C -1.611 173.278 174.900 -0.019 0.000 1.451 147 G CA -0.502 44.589 45.100 -0.014 0.000 0.869 147 G HN 1.133 nan 8.290 nan 0.000 0.516 148 V N 1.686 121.585 119.914 -0.024 0.000 2.614 148 V HA 0.240 4.356 4.120 -0.006 0.000 0.291 148 V C 0.658 176.722 176.094 -0.049 0.000 1.049 148 V CA -0.262 62.013 62.300 -0.041 0.000 1.038 148 V CB 1.178 32.980 31.823 -0.034 0.000 0.980 148 V HN 0.534 nan 8.190 nan 0.000 0.481 149 I N 4.733 125.245 120.570 -0.097 0.000 2.436 149 I HA 0.371 4.537 4.170 -0.006 0.000 0.289 149 I C 0.988 177.033 176.117 -0.120 0.000 1.083 149 I CA 0.584 61.796 61.300 -0.146 0.000 1.372 149 I CB 0.364 38.162 38.000 -0.337 0.000 1.408 149 I HN 0.729 nan 8.210 nan 0.000 0.516 150 G N 6.570 115.329 108.800 -0.069 0.000 2.473 150 G HA2 0.672 4.629 3.960 -0.006 0.000 0.321 150 G HA3 0.672 4.629 3.960 -0.006 0.000 0.321 150 G C -0.402 174.476 174.900 -0.036 0.000 1.200 150 G CA -0.849 44.221 45.100 -0.049 0.000 0.963 150 G HN 0.468 nan 8.290 nan 0.000 0.483 151 I N 0.934 121.487 120.570 -0.028 0.000 2.648 151 I HA 0.344 4.510 4.170 -0.006 0.000 0.284 151 I C 0.842 176.962 176.117 0.004 0.000 1.153 151 I CA 0.196 61.489 61.300 -0.012 0.000 1.426 151 I CB 1.093 39.087 38.000 -0.010 0.000 1.381 151 I HN 0.506 nan 8.210 nan 0.000 0.571 152 A N 5.724 128.556 122.820 0.020 0.000 2.423 152 A HA 0.517 4.833 4.320 -0.006 0.000 0.304 152 A C -0.418 177.187 177.584 0.034 0.000 1.104 152 A CA -0.621 51.431 52.037 0.026 0.000 0.757 152 A CB 1.507 20.526 19.000 0.030 0.000 1.313 152 A HN 0.710 nan 8.150 nan 0.000 0.423 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481