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 1dck_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDYTVHIVD DEEPVRKSLA FMLTMNGFAV KMHQSAEAFL AFAPDVRNGV DATA SEQUENCE LVTDLRMPDM SGVELLRNLG DLKINIPSIV ITGHGDVPMA VEAMKAGAVD DATA SEQUENCE FIEKPFEDTV IIEAIERASE HLV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 Q N 0.457 120.287 119.800 0.051 0.000 2.288 2 Q HA 0.444 4.785 4.340 0.003 0.000 0.254 2 Q C -1.166 174.867 176.000 0.054 0.000 0.932 2 Q CA -0.406 55.465 55.803 0.113 0.000 0.902 2 Q CB 1.525 30.411 28.738 0.247 0.000 1.203 2 Q HN 0.479 nan 8.270 nan 0.000 0.415 3 D N 2.999 123.443 120.400 0.073 0.000 2.514 3 D HA 0.182 4.824 4.640 0.003 0.000 0.267 3 D C -1.478 174.877 176.300 0.091 0.000 1.165 3 D CA -0.455 53.549 54.000 0.006 0.000 0.958 3 D CB -0.193 40.616 40.800 0.016 0.000 0.992 3 D HN 0.524 nan 8.370 nan 0.000 0.506 4 Y N -0.898 119.449 120.300 0.078 0.000 2.534 4 Y HA 0.771 5.317 4.550 -0.006 0.000 0.329 4 Y C -0.141 175.827 175.900 0.114 0.000 1.154 4 Y CA -1.094 57.071 58.100 0.109 0.000 1.192 4 Y CB 1.005 39.538 38.460 0.121 0.000 1.275 4 Y HN -0.123 nan 8.280 nan 0.000 0.491 5 T N 2.198 116.935 114.554 0.306 0.000 2.823 5 T HA 0.468 4.820 4.350 0.003 0.000 0.279 5 T C -0.922 173.851 174.700 0.122 0.000 0.998 5 T CA -0.706 61.464 62.100 0.116 0.000 0.994 5 T CB 1.342 70.223 68.868 0.022 0.000 0.960 5 T HN 0.573 nan 8.240 nan 0.000 0.448 6 V N 5.260 125.191 119.914 0.028 0.000 2.348 6 V HA 0.238 4.359 4.120 0.003 0.000 0.270 6 V C 0.145 176.157 176.094 -0.137 0.000 1.037 6 V CA -0.739 61.580 62.300 0.031 0.000 0.872 6 V CB 0.081 31.907 31.823 0.005 0.000 1.002 6 V HN 0.813 nan 8.190 nan 0.000 0.464 7 H N 5.617 124.768 119.070 0.135 0.000 2.562 7 H HA 0.504 5.062 4.556 0.003 0.000 0.314 7 H C -0.377 174.948 175.328 -0.004 0.000 1.079 7 H CA -0.190 55.956 56.048 0.164 0.000 1.349 7 H CB 1.719 31.635 29.762 0.257 0.000 1.432 7 H HN 0.480 nan 8.280 nan 0.000 0.479 8 I N 3.489 124.147 120.570 0.147 0.000 2.404 8 I HA 0.246 4.418 4.170 0.003 0.000 0.293 8 I C -0.254 175.895 176.117 0.053 0.000 0.992 8 I CA -0.855 60.465 61.300 0.032 0.000 1.149 8 I CB 1.963 39.972 38.000 0.014 0.000 1.315 8 I HN 0.147 nan 8.210 nan 0.000 0.446 9 V N 4.778 124.663 119.914 -0.048 0.000 2.577 9 V HA 0.539 4.661 4.120 0.003 0.000 0.303 9 V C -0.924 175.159 176.094 -0.019 0.000 1.042 9 V CA -0.448 61.835 62.300 -0.029 0.000 0.872 9 V CB 2.069 33.821 31.823 -0.119 0.000 0.998 9 V HN 0.684 nan 8.190 nan 0.000 0.423 10 D N 2.111 122.515 120.400 0.007 0.000 2.736 10 D HA 0.222 4.863 4.640 0.003 0.000 0.223 10 D C 0.192 176.499 176.300 0.011 0.000 1.231 10 D CA -0.274 53.729 54.000 0.005 0.000 0.818 10 D CB 2.800 43.601 40.800 0.002 0.000 1.587 10 D HN 0.659 nan 8.370 nan 0.000 0.463 11 D N 1.192 121.597 120.400 0.010 0.000 2.213 11 D HA -0.087 4.555 4.640 0.003 0.000 0.205 11 D C -0.314 175.987 176.300 0.003 0.000 0.961 11 D CA 0.560 54.566 54.000 0.011 0.000 0.853 11 D CB 0.358 41.165 40.800 0.011 0.000 0.967 11 D HN 0.389 nan 8.370 nan 0.000 0.496 12 E N 1.456 121.654 120.200 -0.003 0.000 2.105 12 E HA 0.060 4.412 4.350 0.003 0.000 0.285 12 E C 0.688 177.271 176.600 -0.028 0.000 1.055 12 E CA -0.208 56.184 56.400 -0.014 0.000 0.843 12 E CB 1.816 31.506 29.700 -0.016 0.000 1.067 12 E HN 0.280 nan 8.360 nan 0.000 0.398 13 E N 5.303 125.485 120.200 -0.031 0.000 2.085 13 E HA -0.178 4.174 4.350 0.003 0.000 0.194 13 E C -0.674 175.873 176.600 -0.087 0.000 0.994 13 E CA 1.128 57.498 56.400 -0.051 0.000 0.801 13 E CB -0.389 29.287 29.700 -0.041 0.000 0.743 13 E HN 0.389 nan 8.360 nan 0.000 0.453 14 P HA -0.142 nan 4.420 nan 0.000 0.215 14 P C 1.651 178.878 177.300 -0.123 0.000 1.153 14 P CA 1.147 64.185 63.100 -0.104 0.000 0.853 14 P CB -0.062 31.596 31.700 -0.071 0.000 0.788 15 V N 0.470 120.333 119.914 -0.085 0.000 2.427 15 V HA -0.154 3.967 4.120 0.003 0.000 0.248 15 V C 3.012 179.061 176.094 -0.075 0.000 1.051 15 V CA 1.716 63.974 62.300 -0.070 0.000 1.048 15 V CB -1.209 30.595 31.823 -0.032 0.000 0.666 15 V HN 0.046 nan 8.190 nan 0.000 0.456 16 R N 0.884 121.336 120.500 -0.081 0.000 2.070 16 R HA -0.186 4.156 4.340 0.003 0.000 0.233 16 R C 2.525 178.724 176.300 -0.169 0.000 1.137 16 R CA 2.218 58.269 56.100 -0.082 0.000 0.945 16 R CB -0.372 29.891 30.300 -0.061 0.000 0.845 16 R HN 0.492 nan 8.270 nan 0.000 0.430 17 K N 0.066 120.288 120.400 -0.297 0.000 2.097 17 K HA -0.084 4.238 4.320 0.003 0.000 0.206 17 K C 1.995 178.124 176.600 -0.784 0.000 1.049 17 K CA 1.748 57.630 56.287 -0.676 0.000 0.933 17 K CB -1.147 30.883 32.500 -0.784 0.000 0.717 17 K HN 0.349 nan 8.250 nan 0.000 0.442 18 S N 0.149 115.611 115.700 -0.396 0.000 2.343 18 S HA -0.101 4.371 4.470 0.003 0.000 0.219 18 S C 1.964 176.522 174.600 -0.070 0.000 1.033 18 S CA 1.327 59.405 58.200 -0.203 0.000 1.014 18 S CB -0.310 62.815 63.200 -0.124 0.000 0.915 18 S HN 0.495 nan 8.310 nan 0.000 0.435 19 L N 1.108 122.310 121.223 -0.035 0.000 1.970 19 L HA -0.128 4.214 4.340 0.003 0.000 0.212 19 L C 2.830 179.725 176.870 0.042 0.000 1.071 19 L CA 1.927 56.795 54.840 0.047 0.000 0.751 19 L CB -1.238 40.863 42.059 0.070 0.000 0.889 19 L HN 0.506 nan 8.230 nan 0.000 0.432 20 A N 0.111 122.938 122.820 0.012 0.000 1.873 20 A HA -0.285 4.037 4.320 0.003 0.000 0.218 20 A C 1.953 179.704 177.584 0.279 0.000 1.193 20 A CA 2.035 54.133 52.037 0.101 0.000 0.629 20 A CB -0.958 18.094 19.000 0.088 0.000 0.826 20 A HN 0.451 nan 8.150 nan 0.000 0.447 21 F N -0.930 119.024 119.950 0.007 0.000 2.134 21 F HA -0.156 4.372 4.527 0.002 0.000 0.299 21 F C 2.475 178.290 175.800 0.025 0.000 1.097 21 F CA 1.119 59.126 58.000 0.012 0.000 1.264 21 F CB -0.939 38.065 39.000 0.007 0.000 1.001 21 F HN 0.233 nan 8.300 nan 0.000 0.479 22 M N 0.133 119.868 119.600 0.225 0.000 2.086 22 M HA -0.165 4.317 4.480 0.003 0.000 0.261 22 M C 2.137 178.520 176.300 0.139 0.000 1.067 22 M CA 1.694 57.083 55.300 0.148 0.000 1.116 22 M CB -0.901 31.768 32.600 0.116 0.000 1.348 22 M HN 0.182 nan 8.290 nan 0.000 0.407 23 L N -0.006 121.282 121.223 0.108 0.000 2.083 23 L HA -0.202 4.140 4.340 0.003 0.000 0.209 23 L C 2.512 179.530 176.870 0.246 0.000 1.083 23 L CA 1.896 56.797 54.840 0.102 0.000 0.752 23 L CB -1.241 40.753 42.059 -0.108 0.000 0.899 23 L HN 0.437 nan 8.230 nan 0.000 0.433 24 T N -3.488 111.164 114.554 0.163 0.000 2.867 24 T HA -0.157 4.195 4.350 0.003 0.000 0.268 24 T C 1.848 176.599 174.700 0.085 0.000 1.057 24 T CA 0.703 62.873 62.100 0.118 0.000 1.136 24 T CB -0.142 68.761 68.868 0.059 0.000 0.874 24 T HN 0.044 nan 8.240 nan 0.000 0.466 25 M N 1.861 121.513 119.600 0.088 0.000 2.460 25 M HA 0.133 4.614 4.480 0.003 0.000 0.263 25 M C 1.329 177.674 176.300 0.075 0.000 1.071 25 M CA 0.655 55.990 55.300 0.059 0.000 1.096 25 M CB -1.041 31.595 32.600 0.059 0.000 1.408 25 M HN 0.383 nan 8.290 nan 0.000 0.463 26 N N -0.232 118.554 118.700 0.144 0.000 2.235 26 N HA 0.140 4.881 4.740 0.003 0.000 0.209 26 N C 0.974 176.502 175.510 0.029 0.000 1.122 26 N CA 0.645 53.784 53.050 0.149 0.000 0.845 26 N CB 0.746 39.419 38.487 0.311 0.000 1.004 26 N HN 0.488 nan 8.380 nan 0.000 0.499 27 G N 0.854 109.662 108.800 0.012 0.000 2.159 27 G HA2 -0.272 3.690 3.960 0.003 0.000 0.256 27 G HA3 -0.272 3.690 3.960 0.003 0.000 0.256 27 G C -0.045 174.747 174.900 -0.180 0.000 0.977 27 G CA -0.204 44.830 45.100 -0.109 0.000 0.652 27 G HN 0.240 nan 8.290 nan 0.000 0.531 28 F N 1.301 121.209 119.950 -0.069 0.000 2.382 28 F HA 0.636 5.174 4.527 0.018 0.000 0.331 28 F C 0.997 176.731 175.800 -0.110 0.000 1.121 28 F CA -0.066 57.864 58.000 -0.117 0.000 1.183 28 F CB 1.189 40.145 39.000 -0.074 0.000 1.207 28 F HN 0.275 nan 8.300 nan 0.000 0.555 29 A N 2.588 125.430 122.820 0.037 0.000 2.362 29 A HA 0.618 4.940 4.320 0.003 0.000 0.276 29 A C -0.769 176.826 177.584 0.018 0.000 1.153 29 A CA -0.401 51.635 52.037 -0.001 0.000 0.813 29 A CB 0.086 19.061 19.000 -0.042 0.000 1.081 29 A HN 0.544 nan 8.150 nan 0.000 0.507 30 V N 2.793 122.707 119.914 0.000 0.000 2.789 30 V HA 0.565 4.687 4.120 0.003 0.000 0.311 30 V C -0.132 175.918 176.094 -0.074 0.000 1.073 30 V CA -0.748 61.534 62.300 -0.030 0.000 0.921 30 V CB 2.100 33.936 31.823 0.021 0.000 1.009 30 V HN 0.927 nan 8.190 nan 0.000 0.426 31 K N 4.085 124.406 120.400 -0.132 0.000 2.507 31 K HA 0.596 4.917 4.320 0.003 0.000 0.252 31 K C -1.174 175.348 176.600 -0.130 0.000 0.943 31 K CA -0.572 55.616 56.287 -0.164 0.000 0.808 31 K CB 1.693 34.066 32.500 -0.213 0.000 1.142 31 K HN 0.702 nan 8.250 nan 0.000 0.426 32 M N 4.367 123.879 119.600 -0.147 0.000 2.188 32 M HA 0.243 4.725 4.480 0.003 0.000 0.357 32 M C -0.626 175.553 176.300 -0.201 0.000 1.204 32 M CA -0.435 54.818 55.300 -0.080 0.000 1.095 32 M CB 0.784 33.365 32.600 -0.032 0.000 1.604 32 M HN 0.567 nan 8.290 nan 0.000 0.464 33 H N 2.133 121.227 119.070 0.040 0.000 2.472 33 H HA 0.113 4.670 4.556 0.001 0.000 0.338 33 H C 0.015 175.369 175.328 0.043 0.000 1.133 33 H CA -0.470 55.616 56.048 0.063 0.000 1.216 33 H CB 1.799 31.660 29.762 0.165 0.000 1.497 33 H HN 0.624 nan 8.280 nan 0.000 0.500 34 Q N 1.611 121.493 119.800 0.137 0.000 2.224 34 Q HA -0.075 4.266 4.340 0.003 0.000 0.203 34 Q C -0.125 175.929 176.000 0.090 0.000 0.970 34 Q CA 0.821 56.675 55.803 0.084 0.000 0.865 34 Q CB 0.406 29.181 28.738 0.061 0.000 0.922 34 Q HN 0.719 nan 8.270 nan 0.000 0.445 35 S N -4.270 111.506 115.700 0.128 0.000 2.615 35 S HA 0.641 5.113 4.470 0.003 0.000 0.268 35 S C 0.363 175.038 174.600 0.126 0.000 1.146 35 S CA -0.543 57.716 58.200 0.100 0.000 0.818 35 S CB 0.320 63.565 63.200 0.076 0.000 1.111 35 S HN 0.037 nan 8.310 nan 0.000 0.465 36 A N 0.903 123.779 122.820 0.093 0.000 1.908 36 A HA -0.041 4.281 4.320 0.003 0.000 0.218 36 A C 1.790 179.453 177.584 0.131 0.000 1.181 36 A CA 2.240 54.342 52.037 0.107 0.000 0.627 36 A CB -1.341 17.699 19.000 0.066 0.000 0.818 36 A HN 0.890 nan 8.150 nan 0.000 0.445 37 E N -0.048 120.209 120.200 0.094 0.000 2.110 37 E HA -0.051 4.300 4.350 0.003 0.000 0.193 37 E C 2.197 178.852 176.600 0.092 0.000 0.988 37 E CA 1.350 57.796 56.400 0.077 0.000 0.804 37 E CB -0.425 29.309 29.700 0.057 0.000 0.745 37 E HN 0.603 nan 8.360 nan 0.000 0.458 38 A N -0.018 122.878 122.820 0.127 0.000 1.930 38 A HA -0.131 4.191 4.320 0.003 0.000 0.217 38 A C 2.039 179.740 177.584 0.195 0.000 1.175 38 A CA 1.042 53.174 52.037 0.159 0.000 0.627 38 A CB -0.663 18.446 19.000 0.182 0.000 0.815 38 A HN 0.353 nan 8.150 nan 0.000 0.443 39 F N 0.197 120.163 119.950 0.028 0.000 2.186 39 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 39 F C 1.838 177.618 175.800 -0.033 0.000 1.090 39 F CA 1.204 59.115 58.000 -0.150 0.000 1.307 39 F CB -0.184 38.599 39.000 -0.361 0.000 1.019 39 F HN 0.147 nan 8.300 nan 0.000 0.489 40 L N -0.190 120.997 121.223 -0.060 0.000 2.083 40 L HA -0.196 4.146 4.340 0.003 0.000 0.209 40 L C 2.573 179.353 176.870 -0.150 0.000 1.083 40 L CA 1.392 56.162 54.840 -0.116 0.000 0.752 40 L CB -0.772 41.290 42.059 0.006 0.000 0.899 40 L HN 0.284 nan 8.230 nan 0.000 0.433 41 A N -1.291 121.492 122.820 -0.061 0.000 2.066 41 A HA -0.222 4.100 4.320 0.003 0.000 0.218 41 A C 1.947 179.503 177.584 -0.047 0.000 1.157 41 A CA 0.907 52.923 52.037 -0.035 0.000 0.670 41 A CB -0.501 18.516 19.000 0.028 0.000 0.804 41 A HN 0.467 nan 8.150 nan 0.000 0.453 42 F N 0.410 120.228 119.950 -0.219 0.000 2.473 42 F HA 0.270 4.796 4.527 -0.001 0.000 0.294 42 F C 2.316 177.888 175.800 -0.380 0.000 1.103 42 F CA 0.405 58.273 58.000 -0.220 0.000 1.442 42 F CB -0.186 38.757 39.000 -0.096 0.000 1.097 42 F HN 0.231 nan 8.300 nan 0.000 0.547 43 A N 1.358 123.804 122.820 -0.624 0.000 1.927 43 A HA -0.204 4.118 4.320 0.003 0.000 0.220 43 A C -0.208 177.100 177.584 -0.460 0.000 1.185 43 A CA 2.163 53.792 52.037 -0.680 0.000 0.639 43 A CB -2.158 16.461 19.000 -0.635 0.000 0.820 43 A HN 0.362 nan 8.150 nan 0.000 0.451 44 P HA -0.101 nan 4.420 nan 0.000 0.219 44 P C 0.502 177.619 177.300 -0.304 0.000 1.146 44 P CA 1.286 64.228 63.100 -0.265 0.000 0.808 44 P CB -0.052 31.527 31.700 -0.202 0.000 0.779 45 D N -1.268 118.839 120.400 -0.488 0.000 2.340 45 D HA 0.019 4.660 4.640 0.003 0.000 0.220 45 D C 0.335 176.365 176.300 -0.451 0.000 1.039 45 D CA 0.314 54.017 54.000 -0.495 0.000 0.866 45 D CB 0.286 40.693 40.800 -0.654 0.000 0.913 45 D HN 0.047 nan 8.370 nan 0.000 0.523 46 V N 2.302 121.956 119.914 -0.434 0.000 2.572 46 V HA 0.053 4.175 4.120 0.003 0.000 0.291 46 V C 0.548 176.628 176.094 -0.023 0.000 1.039 46 V CA 0.258 62.464 62.300 -0.156 0.000 1.055 46 V CB 0.920 32.656 31.823 -0.146 0.000 0.969 46 V HN 0.003 nan 8.190 nan 0.000 0.482 47 R N 4.256 124.810 120.500 0.090 0.000 2.532 47 R HA 0.335 4.676 4.340 0.003 0.000 0.297 47 R C 0.236 176.635 176.300 0.164 0.000 0.984 47 R CA -0.688 55.468 56.100 0.094 0.000 0.884 47 R CB 0.879 31.221 30.300 0.071 0.000 1.182 47 R HN 0.915 nan 8.270 nan 0.000 0.442 48 N N 0.924 119.713 118.700 0.147 0.000 2.714 48 N HA -0.180 4.562 4.740 0.003 0.000 0.253 48 N C -0.744 174.930 175.510 0.274 0.000 1.024 48 N CA 0.834 53.994 53.050 0.183 0.000 0.726 48 N CB -0.159 38.434 38.487 0.176 0.000 0.908 48 N HN 0.808 nan 8.380 nan 0.000 0.542 49 G N 0.107 109.075 108.800 0.280 0.000 2.524 49 G HA2 0.639 4.601 3.960 0.003 0.000 0.310 49 G HA3 0.639 4.601 3.960 0.003 0.000 0.310 49 G C -0.540 174.552 174.900 0.321 0.000 1.279 49 G CA -0.372 44.980 45.100 0.420 0.000 0.974 49 G HN 0.174 nan 8.290 nan 0.000 0.484 50 V N 1.327 121.441 119.914 0.334 0.000 2.667 50 V HA 0.610 4.732 4.120 0.003 0.000 0.308 50 V C -0.593 175.612 176.094 0.186 0.000 1.048 50 V CA -0.807 61.595 62.300 0.169 0.000 0.928 50 V CB 1.783 33.644 31.823 0.063 0.000 1.004 50 V HN 0.726 nan 8.190 nan 0.000 0.444 51 L N 5.073 126.324 121.223 0.046 0.000 2.322 51 L HA 0.746 5.087 4.340 0.003 0.000 0.281 51 L C -0.771 176.023 176.870 -0.126 0.000 1.014 51 L CA -0.005 54.779 54.840 -0.093 0.000 0.815 51 L CB 1.873 43.784 42.059 -0.245 0.000 1.247 51 L HN 0.406 nan 8.230 nan 0.000 0.421 52 V N 4.328 124.155 119.914 -0.145 0.000 2.349 52 V HA 0.543 4.664 4.120 0.003 0.000 0.284 52 V C -0.020 175.985 176.094 -0.147 0.000 1.014 52 V CA -0.329 61.888 62.300 -0.140 0.000 0.826 52 V CB 1.271 33.011 31.823 -0.137 0.000 1.009 52 V HN 0.892 nan 8.190 nan 0.000 0.431 53 T N 2.451 116.924 114.554 -0.135 0.000 2.887 53 T HA 0.472 4.824 4.350 0.003 0.000 0.288 53 T C -0.721 173.945 174.700 -0.058 0.000 1.021 53 T CA -0.490 61.542 62.100 -0.114 0.000 1.000 53 T CB 1.805 70.589 68.868 -0.140 0.000 1.034 53 T HN 0.781 nan 8.240 nan 0.000 0.467 54 D N 2.186 122.567 120.400 -0.032 0.000 2.313 54 D HA 0.291 4.932 4.640 0.003 0.000 0.247 54 D C 1.074 177.374 176.300 -0.000 0.000 1.094 54 D CA -0.379 53.622 54.000 0.001 0.000 0.925 54 D CB 0.906 41.714 40.800 0.014 0.000 1.188 54 D HN 0.445 nan 8.370 nan 0.000 0.430 55 L N 2.449 123.680 121.223 0.014 0.000 2.116 55 L HA 0.223 4.565 4.340 0.003 0.000 0.200 55 L C 1.393 178.269 176.870 0.009 0.000 1.084 55 L CA 0.362 55.208 54.840 0.009 0.000 0.766 55 L CB -0.215 41.851 42.059 0.012 0.000 0.930 55 L HN 0.454 nan 8.230 nan 0.000 0.453 56 R N 1.356 121.864 120.500 0.014 0.000 2.459 56 R HA 0.374 4.716 4.340 0.003 0.000 0.301 56 R C -0.722 175.586 176.300 0.012 0.000 1.286 56 R CA 0.345 56.453 56.100 0.012 0.000 1.046 56 R CB -1.324 28.985 30.300 0.015 0.000 1.071 56 R HN 0.349 nan 8.270 nan 0.000 0.512 57 M N 4.545 124.151 119.600 0.010 0.000 2.106 57 M HA 0.285 4.767 4.480 0.003 0.000 0.288 57 M C -1.587 174.720 176.300 0.011 0.000 0.941 57 M CA -2.090 53.217 55.300 0.012 0.000 0.934 57 M CB 2.781 35.389 32.600 0.013 0.000 1.551 57 M HN 0.256 nan 8.290 nan 0.000 0.437 58 P HA -0.246 nan 4.420 nan 0.000 0.217 58 P C 0.431 177.737 177.300 0.011 0.000 1.162 58 P CA 1.824 64.930 63.100 0.010 0.000 0.901 58 P CB 0.147 31.852 31.700 0.009 0.000 0.793 59 D N -0.689 119.719 120.400 0.014 0.000 2.084 59 D HA -0.038 4.604 4.640 0.003 0.000 0.194 59 D C 1.358 177.668 176.300 0.017 0.000 0.990 59 D CA 1.162 55.172 54.000 0.017 0.000 0.826 59 D CB -0.136 40.676 40.800 0.021 0.000 0.971 59 D HN 0.238 nan 8.370 nan 0.000 0.453 60 M N 0.275 119.887 119.600 0.020 0.000 2.277 60 M HA 0.202 4.684 4.480 0.003 0.000 0.282 60 M C -0.890 175.420 176.300 0.017 0.000 1.074 60 M CA -0.426 54.886 55.300 0.020 0.000 0.954 60 M CB 1.949 34.566 32.600 0.029 0.000 1.672 60 M HN -0.032 nan 8.290 nan 0.000 0.471 61 S N 2.789 118.496 115.700 0.012 0.000 2.624 61 S HA 0.438 4.910 4.470 0.003 0.000 0.263 61 S C 1.067 175.670 174.600 0.006 0.000 1.287 61 S CA 0.015 58.220 58.200 0.007 0.000 0.990 61 S CB 1.152 64.354 63.200 0.004 0.000 0.950 61 S HN 0.931 nan 8.310 nan 0.000 0.561 62 G N -0.024 108.776 108.800 -0.000 0.000 2.422 62 G HA2 -0.091 3.871 3.960 0.003 0.000 0.218 62 G HA3 -0.091 3.871 3.960 0.003 0.000 0.218 62 G C 1.139 176.036 174.900 -0.005 0.000 1.140 62 G CA 0.771 45.866 45.100 -0.008 0.000 0.775 62 G HN 0.597 nan 8.290 nan 0.000 0.545 63 V N 1.343 121.255 119.914 -0.004 0.000 2.270 63 V HA -0.057 4.065 4.120 0.003 0.000 0.245 63 V C 3.247 179.342 176.094 0.002 0.000 1.043 63 V CA 2.628 64.925 62.300 -0.004 0.000 1.014 63 V CB -1.145 30.673 31.823 -0.008 0.000 0.645 63 V HN 0.589 nan 8.190 nan 0.000 0.447 64 E N 0.194 120.397 120.200 0.005 0.000 2.118 64 E HA -0.286 4.066 4.350 0.003 0.000 0.195 64 E C 2.076 178.687 176.600 0.018 0.000 0.992 64 E CA 1.817 58.222 56.400 0.009 0.000 0.804 64 E CB -0.767 28.939 29.700 0.010 0.000 0.741 64 E HN 0.467 nan 8.360 nan 0.000 0.458 65 L N 0.127 121.364 121.223 0.023 0.000 2.012 65 L HA -0.071 4.270 4.340 0.003 0.000 0.210 65 L C 2.571 179.468 176.870 0.045 0.000 1.073 65 L CA 1.818 56.684 54.840 0.044 0.000 0.748 65 L CB -0.353 41.734 42.059 0.046 0.000 0.891 65 L HN 0.423 nan 8.230 nan 0.000 0.431 66 L N -0.982 120.256 121.223 0.024 0.000 2.083 66 L HA -0.205 4.136 4.340 0.003 0.000 0.209 66 L C 2.744 179.624 176.870 0.016 0.000 1.083 66 L CA 1.301 56.152 54.840 0.019 0.000 0.752 66 L CB -0.554 41.506 42.059 0.002 0.000 0.899 66 L HN 0.283 nan 8.230 nan 0.000 0.433 67 R N 0.018 120.525 120.500 0.011 0.000 2.115 67 R HA -0.083 4.258 4.340 0.003 0.000 0.226 67 R C 1.964 178.269 176.300 0.009 0.000 1.100 67 R CA 1.350 57.454 56.100 0.007 0.000 0.980 67 R CB -0.303 29.999 30.300 0.004 0.000 0.875 67 R HN 0.530 nan 8.270 nan 0.000 0.445 68 N N 0.515 119.223 118.700 0.014 0.000 2.188 68 N HA -0.097 4.645 4.740 0.003 0.000 0.184 68 N C 1.744 177.259 175.510 0.008 0.000 1.018 68 N CA 0.674 53.731 53.050 0.011 0.000 0.858 68 N CB -0.011 38.486 38.487 0.017 0.000 0.989 68 N HN 0.093 nan 8.380 nan 0.000 0.426 69 L N 0.451 121.687 121.223 0.022 0.000 2.046 69 L HA -0.097 4.244 4.340 0.003 0.000 0.208 69 L C 2.590 179.461 176.870 0.003 0.000 1.077 69 L CA 1.158 56.009 54.840 0.017 0.000 0.747 69 L CB -0.789 41.303 42.059 0.055 0.000 0.896 69 L HN 0.292 nan 8.230 nan 0.000 0.432 70 G N -0.615 108.189 108.800 0.006 0.000 2.432 70 G HA2 -0.249 3.712 3.960 0.003 0.000 0.219 70 G HA3 -0.249 3.712 3.960 0.003 0.000 0.219 70 G C 1.142 176.039 174.900 -0.005 0.000 1.135 70 G CA 0.766 45.866 45.100 -0.000 0.000 0.767 70 G HN 0.295 nan 8.290 nan 0.000 0.550 71 D N 0.382 120.779 120.400 -0.006 0.000 2.219 71 D HA -0.016 4.626 4.640 0.003 0.000 0.205 71 D C 2.318 178.608 176.300 -0.016 0.000 0.970 71 D CA 0.359 54.353 54.000 -0.009 0.000 0.851 71 D CB -0.081 40.715 40.800 -0.008 0.000 0.943 71 D HN 0.298 nan 8.370 nan 0.000 0.488 72 L N 0.474 121.684 121.223 -0.021 0.000 2.627 72 L HA 0.016 4.358 4.340 0.003 0.000 0.233 72 L C 0.257 177.107 176.870 -0.032 0.000 1.144 72 L CA 0.030 54.850 54.840 -0.033 0.000 0.892 72 L CB -0.150 41.878 42.059 -0.050 0.000 1.039 72 L HN -0.137 nan 8.230 nan 0.000 0.442 73 K N -0.110 120.277 120.400 -0.022 0.000 3.069 73 K HA -0.171 4.150 4.320 0.003 0.000 0.267 73 K C -0.338 176.249 176.600 -0.021 0.000 1.082 73 K CA 0.774 57.049 56.287 -0.018 0.000 0.782 73 K CB -1.987 30.502 32.500 -0.019 0.000 1.230 73 K HN 0.208 nan 8.250 nan 0.000 0.488 74 I N 0.698 121.255 120.570 -0.022 0.000 2.530 74 I HA 0.284 4.456 4.170 0.003 0.000 0.297 74 I C 0.484 176.598 176.117 -0.004 0.000 1.011 74 I CA -0.745 60.542 61.300 -0.023 0.000 1.107 74 I CB 1.872 39.845 38.000 -0.046 0.000 1.285 74 I HN 0.096 nan 8.210 nan 0.000 0.436 75 N N 7.052 125.754 118.700 0.004 0.000 2.483 75 N HA 0.503 5.245 4.740 0.003 0.000 0.267 75 N C -1.610 173.917 175.510 0.029 0.000 0.998 75 N CA -0.327 52.732 53.050 0.016 0.000 0.918 75 N CB 1.443 39.940 38.487 0.017 0.000 1.215 75 N HN 0.486 nan 8.380 nan 0.000 0.500 76 I N 4.208 124.802 120.570 0.040 0.000 2.410 76 I HA 0.327 4.498 4.170 0.003 0.000 0.286 76 I C -2.292 173.841 176.117 0.028 0.000 1.009 76 I CA -2.310 59.030 61.300 0.066 0.000 1.111 76 I CB 2.206 40.288 38.000 0.137 0.000 1.262 76 I HN 0.322 nan 8.210 nan 0.000 0.443 77 P HA 0.026 nan 4.420 nan 0.000 0.261 77 P C -0.971 176.289 177.300 -0.067 0.000 1.183 77 P CA 0.392 63.447 63.100 -0.076 0.000 0.761 77 P CB 0.465 32.130 31.700 -0.058 0.000 0.785 78 S N 3.385 119.025 115.700 -0.101 0.000 2.521 78 S HA 0.583 5.055 4.470 0.003 0.000 0.295 78 S C -0.460 174.080 174.600 -0.101 0.000 1.098 78 S CA -0.575 57.572 58.200 -0.089 0.000 0.999 78 S CB 0.966 64.124 63.200 -0.070 0.000 1.034 78 S HN 0.202 nan 8.310 nan 0.000 0.483 79 I N 2.770 123.278 120.570 -0.104 0.000 2.404 79 I HA 0.458 4.630 4.170 0.003 0.000 0.293 79 I C -0.459 175.605 176.117 -0.089 0.000 0.992 79 I CA -0.897 60.337 61.300 -0.109 0.000 1.149 79 I CB 1.492 39.404 38.000 -0.148 0.000 1.315 79 I HN 0.318 nan 8.210 nan 0.000 0.446 80 V N 7.201 127.089 119.914 -0.043 0.000 2.417 80 V HA 0.442 4.564 4.120 0.003 0.000 0.291 80 V C 0.279 176.381 176.094 0.014 0.000 1.024 80 V CA -0.629 61.663 62.300 -0.013 0.000 0.861 80 V CB 2.032 33.867 31.823 0.019 0.000 0.985 80 V HN 0.419 nan 8.190 nan 0.000 0.436 81 I N 5.202 125.769 120.570 -0.005 0.000 2.325 81 I HA 0.345 4.517 4.170 0.003 0.000 0.291 81 I C 0.683 176.851 176.117 0.086 0.000 1.019 81 I CA 0.102 61.421 61.300 0.032 0.000 1.302 81 I CB 1.431 39.450 38.000 0.031 0.000 1.401 81 I HN 0.736 nan 8.210 nan 0.000 0.485 82 T N 2.226 116.862 114.554 0.136 0.000 2.918 82 T HA 0.587 4.939 4.350 0.003 0.000 0.286 82 T C 0.383 175.154 174.700 0.118 0.000 1.026 82 T CA -0.846 61.319 62.100 0.108 0.000 1.031 82 T CB 1.727 70.648 68.868 0.088 0.000 1.046 82 T HN 0.639 nan 8.240 nan 0.000 0.479 83 G N 0.445 109.292 108.800 0.079 0.000 2.559 83 G HA2 0.229 4.191 3.960 0.003 0.000 0.235 83 G HA3 0.229 4.191 3.960 0.003 0.000 0.235 83 G C -0.117 174.846 174.900 0.104 0.000 1.266 83 G CA -0.339 44.816 45.100 0.091 0.000 0.847 83 G HN 1.071 nan 8.290 nan 0.000 0.583 84 H N 0.185 119.284 119.070 0.048 0.000 3.157 84 H HA 0.271 4.828 4.556 0.002 0.000 0.299 84 H C 1.632 176.979 175.328 0.032 0.000 0.961 84 H CA 1.312 57.388 56.048 0.046 0.000 1.428 84 H CB 0.174 29.954 29.762 0.030 0.000 1.459 84 H HN 1.085 nan 8.280 nan 0.000 0.566 85 G N 4.448 112.963 108.800 -0.475 0.000 2.203 85 G HA2 -0.305 3.656 3.960 0.003 0.000 0.263 85 G HA3 -0.305 3.656 3.960 0.003 0.000 0.263 85 G C 0.074 174.884 174.900 -0.151 0.000 1.012 85 G CA 0.478 45.374 45.100 -0.339 0.000 0.749 85 G HN 0.838 nan 8.290 nan 0.000 0.512 86 D N 0.233 120.574 120.400 -0.099 0.000 2.479 86 D HA 0.461 5.103 4.640 0.003 0.000 0.218 86 D C 1.600 177.835 176.300 -0.108 0.000 1.131 86 D CA -0.192 53.764 54.000 -0.072 0.000 0.916 86 D CB 0.870 41.649 40.800 -0.035 0.000 1.022 86 D HN 0.014 nan 8.370 nan 0.000 0.515 87 V N 5.278 125.123 119.914 -0.115 0.000 2.307 87 V HA -0.104 4.018 4.120 0.003 0.000 0.245 87 V C -0.680 175.330 176.094 -0.140 0.000 1.045 87 V CA 1.186 63.398 62.300 -0.146 0.000 1.024 87 V CB -1.209 30.544 31.823 -0.116 0.000 0.651 87 V HN 0.461 nan 8.190 nan 0.000 0.449 88 P HA -0.218 nan 4.420 nan 0.000 0.216 88 P C 2.078 179.327 177.300 -0.086 0.000 1.153 88 P CA 2.953 66.006 63.100 -0.080 0.000 0.858 88 P CB -0.217 31.450 31.700 -0.055 0.000 0.789 89 M N -0.728 118.822 119.600 -0.083 0.000 2.117 89 M HA 0.036 4.517 4.480 0.003 0.000 0.262 89 M C 2.327 178.561 176.300 -0.110 0.000 1.065 89 M CA 2.646 57.902 55.300 -0.073 0.000 1.114 89 M CB -2.305 30.267 32.600 -0.047 0.000 1.361 89 M HN 0.045 nan 8.290 nan 0.000 0.408 90 A N -0.274 122.427 122.820 -0.198 0.000 1.902 90 A HA 0.038 4.359 4.320 0.003 0.000 0.217 90 A C 2.438 179.857 177.584 -0.275 0.000 1.181 90 A CA 1.980 53.806 52.037 -0.351 0.000 0.623 90 A CB -1.140 17.382 19.000 -0.797 0.000 0.818 90 A HN 0.656 nan 8.150 nan 0.000 0.443 91 V N 0.133 119.914 119.914 -0.223 0.000 2.295 91 V HA -0.233 3.888 4.120 0.003 0.000 0.246 91 V C 3.115 179.156 176.094 -0.089 0.000 1.049 91 V CA 2.738 64.951 62.300 -0.145 0.000 1.024 91 V CB -1.468 30.285 31.823 -0.116 0.000 0.648 91 V HN 0.782 nan 8.190 nan 0.000 0.447 92 E N 0.071 120.226 120.200 -0.075 0.000 2.110 92 E HA -0.199 4.153 4.350 0.003 0.000 0.193 92 E C 2.211 178.788 176.600 -0.037 0.000 0.988 92 E CA 1.794 58.166 56.400 -0.048 0.000 0.804 92 E CB -0.863 28.813 29.700 -0.041 0.000 0.745 92 E HN 0.717 nan 8.360 nan 0.000 0.458 93 A N 0.110 122.905 122.820 -0.041 0.000 1.902 93 A HA -0.073 4.249 4.320 0.003 0.000 0.217 93 A C 2.390 179.969 177.584 -0.009 0.000 1.181 93 A CA 2.141 54.167 52.037 -0.018 0.000 0.623 93 A CB -0.276 18.723 19.000 -0.002 0.000 0.818 93 A HN 0.451 nan 8.150 nan 0.000 0.443 94 M N -0.328 119.264 119.600 -0.013 0.000 2.132 94 M HA -0.084 4.398 4.480 0.003 0.000 0.263 94 M C 2.046 178.342 176.300 -0.007 0.000 1.065 94 M CA 1.824 57.127 55.300 0.004 0.000 1.122 94 M CB -1.177 31.429 32.600 0.010 0.000 1.365 94 M HN 0.565 nan 8.290 nan 0.000 0.411 95 K N 0.274 120.663 120.400 -0.018 0.000 2.209 95 K HA -0.034 4.287 4.320 0.003 0.000 0.204 95 K C 1.574 178.167 176.600 -0.012 0.000 1.048 95 K CA 1.266 57.544 56.287 -0.015 0.000 0.940 95 K CB 0.032 32.520 32.500 -0.020 0.000 0.729 95 K HN 0.241 nan 8.250 nan 0.000 0.451 96 A N 0.023 122.836 122.820 -0.013 0.000 2.238 96 A HA 0.194 4.516 4.320 0.003 0.000 0.208 96 A C 1.235 178.812 177.584 -0.012 0.000 1.177 96 A CA 0.790 52.820 52.037 -0.011 0.000 0.804 96 A CB -0.335 18.659 19.000 -0.010 0.000 0.823 96 A HN 0.554 nan 8.150 nan 0.000 0.482 97 G N -2.207 106.585 108.800 -0.014 0.000 2.159 97 G HA2 0.130 4.091 3.960 0.003 0.000 0.227 97 G HA3 0.130 4.091 3.960 0.003 0.000 0.227 97 G C 0.428 175.303 174.900 -0.042 0.000 0.986 97 G CA 0.114 45.201 45.100 -0.022 0.000 0.651 97 G HN 1.553 nan 8.290 nan 0.000 0.523 98 A N -0.103 122.697 122.820 -0.033 0.000 2.498 98 A HA 0.635 4.957 4.320 0.003 0.000 0.239 98 A C 1.692 179.233 177.584 -0.073 0.000 1.068 98 A CA 0.697 52.706 52.037 -0.047 0.000 0.766 98 A CB 0.744 19.737 19.000 -0.012 0.000 1.003 98 A HN 0.994 nan 8.150 nan 0.000 0.497 99 V N 1.214 121.045 119.914 -0.137 0.000 2.427 99 V HA -0.020 4.102 4.120 0.003 0.000 0.248 99 V C 0.789 176.834 176.094 -0.082 0.000 1.051 99 V CA 2.468 64.650 62.300 -0.197 0.000 1.048 99 V CB -0.777 30.854 31.823 -0.321 0.000 0.666 99 V HN 1.020 nan 8.190 nan 0.000 0.456 100 D N -2.825 117.542 120.400 -0.055 0.000 2.710 100 D HA 0.311 4.953 4.640 0.003 0.000 0.276 100 D C -1.240 175.068 176.300 0.013 0.000 1.267 100 D CA -0.567 53.418 54.000 -0.024 0.000 0.772 100 D CB 1.449 42.177 40.800 -0.120 0.000 1.299 100 D HN 0.016 nan 8.370 nan 0.000 0.421 101 F N 0.128 120.040 119.950 -0.064 0.000 2.575 101 F HA 0.849 5.378 4.527 0.005 0.000 0.330 101 F C -1.069 174.688 175.800 -0.071 0.000 1.056 101 F CA -0.816 57.145 58.000 -0.065 0.000 0.964 101 F CB 1.148 40.121 39.000 -0.044 0.000 1.258 101 F HN 0.066 nan 8.300 nan 0.000 0.484 102 I N 1.670 122.150 120.570 -0.149 0.000 2.534 102 I HA 0.271 4.443 4.170 0.003 0.000 0.288 102 I C -0.815 175.363 176.117 0.102 0.000 1.077 102 I CA -0.679 60.482 61.300 -0.231 0.000 1.051 102 I CB 1.620 39.417 38.000 -0.339 0.000 1.234 102 I HN 0.836 nan 8.210 nan 0.000 0.425 103 E N 6.056 126.364 120.200 0.179 0.000 2.200 103 E HA 0.309 4.660 4.350 0.003 0.000 0.283 103 E C -0.502 176.285 176.600 0.312 0.000 1.015 103 E CA -0.605 55.961 56.400 0.277 0.000 0.819 103 E CB 1.207 31.077 29.700 0.282 0.000 1.081 103 E HN 0.559 nan 8.360 nan 0.000 0.397 104 K N 3.565 124.158 120.400 0.322 0.000 2.098 104 K HA 0.523 4.845 4.320 0.003 0.000 0.261 104 K C -2.588 174.127 176.600 0.193 0.000 0.987 104 K CA -1.919 54.546 56.287 0.296 0.000 0.916 104 K CB 0.970 33.617 32.500 0.245 0.000 1.039 104 K HN 0.142 nan 8.250 nan 0.000 0.455 105 P HA 0.103 nan 4.420 nan 0.000 0.272 105 P C -1.177 176.105 177.300 -0.029 0.000 1.223 105 P CA -0.304 62.715 63.100 -0.136 0.000 0.784 105 P CB 0.224 31.826 31.700 -0.162 0.000 0.923 106 F N -1.872 118.084 119.950 0.010 0.000 2.603 106 F HA 0.712 5.241 4.527 0.004 0.000 0.317 106 F C -0.156 175.641 175.800 -0.006 0.000 1.066 106 F CA -1.826 56.175 58.000 0.002 0.000 0.941 106 F CB 0.966 39.959 39.000 -0.012 0.000 1.291 106 F HN 0.098 nan 8.300 nan 0.000 0.472 107 E N 1.075 121.425 120.200 0.250 0.000 2.283 107 E HA 0.195 4.546 4.350 0.003 0.000 0.278 107 E C 0.263 177.011 176.600 0.247 0.000 1.027 107 E CA -0.111 56.385 56.400 0.159 0.000 0.843 107 E CB 0.788 30.547 29.700 0.097 0.000 1.062 107 E HN 0.612 nan 8.360 nan 0.000 0.401 108 D N 2.132 122.644 120.400 0.186 0.000 2.149 108 D HA -0.193 4.449 4.640 0.003 0.000 0.194 108 D C 1.304 177.677 176.300 0.121 0.000 1.001 108 D CA 1.713 55.821 54.000 0.180 0.000 0.849 108 D CB -0.315 40.558 40.800 0.122 0.000 0.939 108 D HN 0.486 nan 8.370 nan 0.000 0.449 109 T N 0.407 115.019 114.554 0.098 0.000 2.737 109 T HA -0.116 4.236 4.350 0.003 0.000 0.269 109 T C 2.133 176.865 174.700 0.053 0.000 1.040 109 T CA 0.830 62.975 62.100 0.075 0.000 1.142 109 T CB -0.197 68.707 68.868 0.061 0.000 0.861 109 T HN -0.005 nan 8.240 nan 0.000 0.456 110 V N 0.753 120.698 119.914 0.051 0.000 2.323 110 V HA -0.044 4.078 4.120 0.003 0.000 0.244 110 V C 2.275 178.327 176.094 -0.071 0.000 1.041 110 V CA 1.146 63.447 62.300 0.002 0.000 1.025 110 V CB -0.462 31.374 31.823 0.021 0.000 0.656 110 V HN 0.383 nan 8.190 nan 0.000 0.451 111 I N -0.044 120.460 120.570 -0.108 0.000 2.286 111 I HA -0.195 3.977 4.170 0.003 0.000 0.248 111 I C 2.071 178.087 176.117 -0.167 0.000 1.115 111 I CA 1.589 62.727 61.300 -0.270 0.000 1.392 111 I CB -0.240 37.458 38.000 -0.503 0.000 1.065 111 I HN 0.191 nan 8.210 nan 0.000 0.418 112 I N 0.164 120.693 120.570 -0.068 0.000 2.286 112 I HA -0.251 3.921 4.170 0.003 0.000 0.248 112 I C 2.421 178.576 176.117 0.064 0.000 1.115 112 I CA 1.201 62.502 61.300 0.001 0.000 1.392 112 I CB -0.484 37.604 38.000 0.146 0.000 1.065 112 I HN 0.276 nan 8.210 nan 0.000 0.418 113 E N 0.900 121.119 120.200 0.031 0.000 2.106 113 E HA -0.172 4.179 4.350 0.003 0.000 0.192 113 E C 2.288 178.885 176.600 -0.006 0.000 0.984 113 E CA 1.341 57.760 56.400 0.031 0.000 0.806 113 E CB -0.034 29.673 29.700 0.011 0.000 0.750 113 E HN 0.464 nan 8.360 nan 0.000 0.458 114 A N 0.994 123.774 122.820 -0.066 0.000 1.933 114 A HA -0.155 4.166 4.320 0.003 0.000 0.218 114 A C 2.310 179.850 177.584 -0.074 0.000 1.175 114 A CA 1.129 53.106 52.037 -0.100 0.000 0.628 114 A CB -0.584 18.308 19.000 -0.180 0.000 0.814 114 A HN 0.220 nan 8.150 nan 0.000 0.444 115 I N -0.494 120.034 120.570 -0.071 0.000 2.202 115 I HA -0.253 3.918 4.170 0.003 0.000 0.242 115 I C 2.473 178.617 176.117 0.046 0.000 1.091 115 I CA 1.567 62.844 61.300 -0.038 0.000 1.368 115 I CB -0.468 37.469 38.000 -0.105 0.000 1.058 115 I HN 0.419 nan 8.210 nan 0.000 0.410 116 E N 0.322 120.603 120.200 0.134 0.000 2.118 116 E HA -0.302 4.050 4.350 0.003 0.000 0.195 116 E C 2.199 178.824 176.600 0.042 0.000 0.992 116 E CA 1.163 57.651 56.400 0.147 0.000 0.804 116 E CB -0.124 29.679 29.700 0.172 0.000 0.741 116 E HN 0.262 nan 8.360 nan 0.000 0.458 117 R N 0.955 121.472 120.500 0.029 0.000 2.066 117 R HA -0.085 4.257 4.340 0.003 0.000 0.232 117 R C 2.095 178.444 176.300 0.081 0.000 1.131 117 R CA 1.561 57.682 56.100 0.035 0.000 0.955 117 R CB -0.511 29.802 30.300 0.021 0.000 0.851 117 R HN 0.142 nan 8.270 nan 0.000 0.432 118 A N -0.058 122.780 122.820 0.030 0.000 1.933 118 A HA -0.171 4.151 4.320 0.003 0.000 0.218 118 A C 2.133 179.727 177.584 0.017 0.000 1.175 118 A CA 1.919 53.975 52.037 0.030 0.000 0.628 118 A CB -0.955 18.002 19.000 -0.073 0.000 0.814 118 A HN 0.586 nan 8.150 nan 0.000 0.444 119 S N 0.069 115.674 115.700 -0.158 0.000 2.442 119 S HA -0.196 4.276 4.470 0.003 0.000 0.236 119 S C 1.454 175.969 174.600 -0.141 0.000 1.007 119 S CA 1.389 59.379 58.200 -0.349 0.000 0.965 119 S CB -0.534 62.207 63.200 -0.765 0.000 0.773 119 S HN 0.684 nan 8.310 nan 0.000 0.504 120 E N 0.541 120.709 120.200 -0.052 0.000 2.204 120 E HA -0.138 4.213 4.350 0.003 0.000 0.195 120 E C 1.635 178.136 176.600 -0.165 0.000 0.990 120 E CA 1.202 57.543 56.400 -0.098 0.000 0.821 120 E CB -0.251 29.373 29.700 -0.127 0.000 0.750 120 E HN 0.755 nan 8.360 nan 0.000 0.477 121 H N -0.167 118.866 119.070 -0.062 0.000 2.551 121 H HA 0.087 4.644 4.556 0.002 0.000 0.266 121 H C 0.513 175.821 175.328 -0.034 0.000 0.977 121 H CA 0.173 56.196 56.048 -0.041 0.000 1.163 121 H CB 0.167 29.907 29.762 -0.036 0.000 1.381 121 H HN 0.088 nan 8.280 nan 0.000 0.581 122 L N 1.458 122.704 121.223 0.038 0.000 2.416 122 L HA 0.032 4.374 4.340 0.003 0.000 0.272 122 L C 1.032 177.914 176.870 0.019 0.000 1.161 122 L CA -0.118 54.738 54.840 0.027 0.000 0.845 122 L CB 1.201 43.261 42.059 0.002 0.000 1.119 122 L HN -0.060 nan 8.230 nan 0.000 0.464 123 V N 0.000 119.931 119.914 0.028 0.000 2.409 123 V HA 0.000 4.122 4.120 0.003 0.000 0.244 123 V CA 0.000 62.312 62.300 0.019 0.000 1.235 123 V CB 0.000 31.836 31.823 0.022 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556