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 1j41_1_F DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.168 176.094 0.124 0.000 1.182 1 V CA 0.000 62.328 62.300 0.047 0.000 1.235 1 V CB 0.000 31.838 31.823 0.025 0.000 1.184 2 H N 0.682 119.735 119.070 -0.029 0.000 2.587 2 H HA 0.472 5.028 4.556 -0.000 0.000 0.245 2 H C -0.791 174.514 175.328 -0.038 0.000 1.238 2 H CA -0.449 55.582 56.048 -0.028 0.000 0.963 2 H CB 0.974 30.724 29.762 -0.022 0.000 1.904 2 H HN 0.154 nan 8.280 nan 0.000 0.584 3 L N 2.077 123.273 121.223 -0.045 0.000 2.283 3 L HA 0.143 4.483 4.340 -0.000 0.000 0.287 3 L C 0.768 177.567 176.870 -0.117 0.000 1.073 3 L CA 0.401 55.190 54.840 -0.086 0.000 0.822 3 L CB 1.102 43.112 42.059 -0.082 0.000 1.186 3 L HN 0.158 nan 8.230 nan 0.000 0.436 4 T N 6.399 120.874 114.554 -0.132 0.000 2.900 4 T HA 0.117 4.467 4.350 -0.000 0.000 0.307 4 T C -1.497 173.147 174.700 -0.092 0.000 1.065 4 T CA -0.930 61.097 62.100 -0.121 0.000 1.105 4 T CB 1.047 69.846 68.868 -0.115 0.000 0.979 4 T HN 0.464 nan 8.240 nan 0.000 0.544 5 P HA -0.108 nan 4.420 nan 0.000 0.216 5 P C 1.440 178.704 177.300 -0.059 0.000 1.153 5 P CA 0.764 63.827 63.100 -0.062 0.000 0.858 5 P CB 0.132 31.801 31.700 -0.051 0.000 0.789 6 E N 0.144 120.309 120.200 -0.058 0.000 2.110 6 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 6 E C 1.775 178.338 176.600 -0.062 0.000 0.988 6 E CA 1.236 57.604 56.400 -0.052 0.000 0.804 6 E CB -0.130 29.542 29.700 -0.047 0.000 0.745 6 E HN 0.348 nan 8.360 nan 0.000 0.458 7 E N 0.199 120.353 120.200 -0.078 0.000 2.072 7 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 7 E C 2.196 178.724 176.600 -0.119 0.000 0.982 7 E CA 0.847 57.188 56.400 -0.098 0.000 0.803 7 E CB 0.061 29.698 29.700 -0.105 0.000 0.755 7 E HN 0.117 nan 8.360 nan 0.000 0.453 8 K N 0.503 120.838 120.400 -0.108 0.000 2.057 8 K HA -0.120 4.199 4.320 -0.000 0.000 0.207 8 K C 2.388 178.936 176.600 -0.087 0.000 1.049 8 K CA 1.199 57.418 56.287 -0.113 0.000 0.931 8 K CB -0.202 32.242 32.500 -0.092 0.000 0.714 8 K HN -0.071 nan 8.250 nan 0.000 0.440 9 S N 0.436 116.099 115.700 -0.062 0.000 2.359 9 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 9 S C 2.018 176.602 174.600 -0.027 0.000 1.035 9 S CA 1.473 59.651 58.200 -0.037 0.000 1.018 9 S CB -0.239 62.943 63.200 -0.030 0.000 0.876 9 S HN 0.394 nan 8.310 nan 0.000 0.448 10 A N 0.514 123.310 122.820 -0.040 0.000 1.898 10 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 10 A C 2.350 179.938 177.584 0.007 0.000 1.181 10 A CA 1.604 53.629 52.037 -0.020 0.000 0.620 10 A CB -0.935 18.044 19.000 -0.035 0.000 0.819 10 A HN 0.447 nan 8.150 nan 0.000 0.442 11 V N -0.239 119.623 119.914 -0.085 0.000 2.295 11 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 11 V C 2.768 178.889 176.094 0.046 0.000 1.049 11 V CA 2.516 64.705 62.300 -0.185 0.000 1.024 11 V CB -1.207 30.302 31.823 -0.522 0.000 0.648 11 V HN 0.601 nan 8.190 nan 0.000 0.447 12 T N 0.337 114.897 114.554 0.010 0.000 2.746 12 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 12 T C 2.047 176.832 174.700 0.141 0.000 1.039 12 T CA 1.616 63.765 62.100 0.082 0.000 1.142 12 T CB -0.437 68.442 68.868 0.019 0.000 0.866 12 T HN 0.569 nan 8.240 nan 0.000 0.444 13 A N 1.063 123.935 122.820 0.087 0.000 1.877 13 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 13 A C 2.266 179.896 177.584 0.077 0.000 1.186 13 A CA 1.322 53.403 52.037 0.073 0.000 0.620 13 A CB -0.902 18.121 19.000 0.039 0.000 0.822 13 A HN 0.406 nan 8.150 nan 0.000 0.443 14 L N -1.411 119.853 121.223 0.067 0.000 2.046 14 L HA -0.132 4.207 4.340 -0.000 0.000 0.208 14 L C 2.357 179.242 176.870 0.024 0.000 1.077 14 L CA 1.633 56.402 54.840 -0.119 0.000 0.747 14 L CB -0.368 41.589 42.059 -0.170 0.000 0.896 14 L HN 0.703 nan 8.230 nan 0.000 0.432 15 W N 0.091 121.425 121.300 0.057 0.000 2.374 15 W HA -0.136 4.524 4.660 -0.000 0.000 0.288 15 W C 1.923 178.502 176.519 0.100 0.000 1.218 15 W CA 1.176 58.588 57.345 0.112 0.000 1.245 15 W CB -0.268 29.280 29.460 0.147 0.000 1.126 15 W HN 0.367 nan 8.180 nan 0.000 0.545 16 G N 0.579 109.490 108.800 0.186 0.000 2.470 16 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 16 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 16 G C 1.431 176.360 174.900 0.048 0.000 1.121 16 G CA 0.613 45.771 45.100 0.096 0.000 0.766 16 G HN 0.264 nan 8.290 nan 0.000 0.553 17 K N -0.220 120.235 120.400 0.092 0.000 2.358 17 K HA 0.238 4.558 4.320 -0.000 0.000 0.197 17 K C 0.091 176.790 176.600 0.164 0.000 1.025 17 K CA -0.323 56.065 56.287 0.169 0.000 1.104 17 K CB 1.166 33.883 32.500 0.362 0.000 0.855 17 K HN 0.094 nan 8.250 nan 0.000 0.531 18 V N 3.250 123.172 119.914 0.012 0.000 2.521 18 V HA -0.041 4.079 4.120 -0.000 0.000 0.286 18 V C 0.404 176.389 176.094 -0.182 0.000 1.034 18 V CA -0.490 61.724 62.300 -0.143 0.000 1.045 18 V CB 0.566 32.003 31.823 -0.644 0.000 0.974 18 V HN 0.293 nan 8.190 nan 0.000 0.480 19 N N 4.905 123.530 118.700 -0.125 0.000 2.406 19 N HA 0.008 4.748 4.740 -0.000 0.000 0.274 19 N C 0.729 176.167 175.510 -0.121 0.000 1.249 19 N CA 0.006 52.993 53.050 -0.105 0.000 0.951 19 N CB 1.333 39.770 38.487 -0.083 0.000 1.241 19 N HN 0.468 nan 8.380 nan 0.000 0.485 20 V N 1.222 121.066 119.914 -0.117 0.000 3.461 20 V HA -0.028 4.092 4.120 -0.000 0.000 0.267 20 V C 1.370 177.438 176.094 -0.043 0.000 1.186 20 V CA 0.565 62.805 62.300 -0.101 0.000 1.154 20 V CB -0.293 31.485 31.823 -0.076 0.000 0.802 20 V HN 0.439 nan 8.190 nan 0.000 0.474 21 D N 0.907 121.284 120.400 -0.039 0.000 2.087 21 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 21 D C 2.220 178.507 176.300 -0.022 0.000 0.980 21 D CA 1.314 55.300 54.000 -0.023 0.000 0.849 21 D CB -0.019 40.767 40.800 -0.024 0.000 1.001 21 D HN 0.362 nan 8.370 nan 0.000 0.452 22 E N 0.682 120.866 120.200 -0.026 0.000 2.107 22 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 22 E C 2.470 179.066 176.600 -0.006 0.000 0.982 22 E CA 0.213 56.609 56.400 -0.007 0.000 0.809 22 E CB -0.269 29.432 29.700 0.002 0.000 0.756 22 E HN 0.083 nan 8.360 nan 0.000 0.459 23 V N 1.198 121.087 119.914 -0.042 0.000 2.343 23 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 23 V C 2.401 178.444 176.094 -0.085 0.000 1.051 23 V CA 2.009 64.240 62.300 -0.114 0.000 1.036 23 V CB -1.028 30.660 31.823 -0.225 0.000 0.654 23 V HN 0.327 nan 8.190 nan 0.000 0.451 24 G N 0.016 108.796 108.800 -0.034 0.000 2.421 24 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 24 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 24 G C 1.627 176.540 174.900 0.022 0.000 1.171 24 G CA 0.945 46.060 45.100 0.024 0.000 0.775 24 G HN 0.583 nan 8.290 nan 0.000 0.543 25 G N 0.047 108.854 108.800 0.012 0.000 2.408 25 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 25 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 25 G C 1.604 176.506 174.900 0.004 0.000 1.150 25 G CA 0.968 46.077 45.100 0.015 0.000 0.776 25 G HN 0.460 nan 8.290 nan 0.000 0.542 26 E N 0.341 120.536 120.200 -0.008 0.000 2.072 26 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 26 E C 2.944 179.524 176.600 -0.035 0.000 0.985 26 E CA 0.779 57.170 56.400 -0.015 0.000 0.801 26 E CB -0.100 29.595 29.700 -0.009 0.000 0.750 26 E HN 0.372 nan 8.360 nan 0.000 0.452 27 A N 1.175 123.967 122.820 -0.046 0.000 1.873 27 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 27 A C 2.134 179.726 177.584 0.014 0.000 1.186 27 A CA 1.020 53.038 52.037 -0.031 0.000 0.616 27 A CB -0.553 18.422 19.000 -0.042 0.000 0.823 27 A HN 0.246 nan 8.150 nan 0.000 0.442 28 L N 0.179 121.418 121.223 0.028 0.000 2.046 28 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 28 L C 2.402 179.261 176.870 -0.019 0.000 1.077 28 L CA 2.328 57.181 54.840 0.022 0.000 0.747 28 L CB -1.174 40.901 42.059 0.028 0.000 0.896 28 L HN 0.305 nan 8.230 nan 0.000 0.432 29 G N -0.753 108.037 108.800 -0.017 0.000 2.446 29 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.217 29 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.217 29 G C 1.782 176.662 174.900 -0.034 0.000 1.168 29 G CA 0.835 45.921 45.100 -0.024 0.000 0.771 29 G HN 0.389 nan 8.290 nan 0.000 0.551 30 R N -0.596 119.884 120.500 -0.034 0.000 2.096 30 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 30 R C 2.514 178.785 176.300 -0.048 0.000 1.127 30 R CA 0.970 57.037 56.100 -0.056 0.000 0.968 30 R CB -0.466 29.796 30.300 -0.063 0.000 0.861 30 R HN 0.380 nan 8.270 nan 0.000 0.440 31 L N 0.778 122.011 121.223 0.016 0.000 2.012 31 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 31 L C 1.765 178.641 176.870 0.010 0.000 1.073 31 L CA 1.737 56.631 54.840 0.090 0.000 0.748 31 L CB -0.290 41.835 42.059 0.110 0.000 0.891 31 L HN 0.067 nan 8.230 nan 0.000 0.431 32 L N -1.543 119.666 121.223 -0.024 0.000 2.291 32 L HA -0.083 4.257 4.340 -0.000 0.000 0.214 32 L C 2.236 179.058 176.870 -0.080 0.000 1.120 32 L CA 0.977 55.794 54.840 -0.038 0.000 0.799 32 L CB -0.705 41.340 42.059 -0.024 0.000 0.925 32 L HN 0.104 nan 8.230 nan 0.000 0.446 33 V N -1.966 117.888 119.914 -0.100 0.000 2.379 33 V HA -0.116 4.004 4.120 -0.000 0.000 0.243 33 V C 2.216 178.185 176.094 -0.209 0.000 1.035 33 V CA 1.035 63.263 62.300 -0.119 0.000 1.035 33 V CB 0.036 31.800 31.823 -0.098 0.000 0.673 33 V HN 0.169 nan 8.190 nan 0.000 0.457 34 V N -1.355 118.362 119.914 -0.328 0.000 2.591 34 V HA -0.085 4.035 4.120 -0.000 0.000 0.249 34 V C 0.719 176.279 176.094 -0.890 0.000 1.053 34 V CA 1.254 63.190 62.300 -0.607 0.000 1.068 34 V CB -0.524 30.832 31.823 -0.778 0.000 0.689 34 V HN 0.618 nan 8.190 nan 0.000 0.462 35 Y N 0.276 120.307 120.300 -0.449 0.000 2.658 35 Y HA 0.391 4.941 4.550 -0.000 0.000 0.362 35 Y C -1.780 173.518 175.900 -1.003 0.000 1.017 35 Y CA -2.855 54.574 58.100 -1.119 0.000 1.134 35 Y CB 0.425 38.203 38.460 -1.138 0.000 1.144 35 Y HN 0.148 nan 8.280 nan 0.000 0.655 36 P HA -0.157 nan 4.420 nan 0.000 0.225 36 P C 1.124 178.430 177.300 0.011 0.000 1.148 36 P CA 1.188 64.218 63.100 -0.116 0.000 0.779 36 P CB -0.071 31.635 31.700 0.010 0.000 0.780 37 W N 1.209 122.571 121.300 0.104 0.000 2.387 37 W HA -0.129 4.531 4.660 -0.000 0.000 0.272 37 W C 1.575 178.139 176.519 0.075 0.000 1.224 37 W CA 1.582 58.965 57.345 0.063 0.000 1.210 37 W CB -2.552 26.938 29.460 0.050 0.000 1.125 37 W HN -0.053 nan 8.180 nan 0.000 0.572 38 T N -1.504 113.001 114.554 -0.081 0.000 3.051 38 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 38 T C 1.488 176.367 174.700 0.298 0.000 1.127 38 T CA 1.430 63.631 62.100 0.170 0.000 1.107 38 T CB -0.562 68.380 68.868 0.124 0.000 0.898 38 T HN 0.475 nan 8.240 nan 0.000 0.517 39 Q N 1.106 121.010 119.800 0.173 0.000 2.364 39 Q HA -0.121 4.219 4.340 -0.000 0.000 0.209 39 Q C 2.537 178.586 176.000 0.082 0.000 0.977 39 Q CA 1.150 57.073 55.803 0.200 0.000 0.885 39 Q CB -0.348 28.456 28.738 0.110 0.000 0.941 39 Q HN 0.774 nan 8.270 nan 0.000 0.464 40 R N -0.054 120.398 120.500 -0.080 0.000 2.139 40 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 40 R C 1.056 177.084 176.300 -0.453 0.000 1.145 40 R CA 1.628 57.544 56.100 -0.307 0.000 0.976 40 R CB -0.526 29.487 30.300 -0.478 0.000 0.866 40 R HN 0.192 nan 8.270 nan 0.000 0.449 41 F N -0.281 119.480 119.950 -0.314 0.000 2.797 41 F HA 0.214 4.741 4.527 -0.000 0.000 0.302 41 F C 0.452 175.588 175.800 -1.107 0.000 1.130 41 F CA 0.155 57.715 58.000 -0.733 0.000 1.387 41 F CB 0.306 38.687 39.000 -1.032 0.000 1.107 41 F HN -0.098 nan 8.300 nan 0.000 0.577 42 F N -0.919 118.924 119.950 -0.178 0.000 2.835 42 F HA 0.227 4.754 4.527 -0.000 0.000 0.342 42 F C 1.556 177.194 175.800 -0.270 0.000 1.202 42 F CA -0.848 56.841 58.000 -0.519 0.000 1.240 42 F CB -0.527 38.061 39.000 -0.686 0.000 1.005 42 F HN -0.073 nan 8.300 nan 0.000 0.507 43 E N 0.880 121.053 120.200 -0.044 0.000 2.118 43 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 43 E C 2.169 178.829 176.600 0.100 0.000 0.992 43 E CA 1.765 58.182 56.400 0.029 0.000 0.804 43 E CB 0.198 29.895 29.700 -0.006 0.000 0.741 43 E HN 0.391 nan 8.360 nan 0.000 0.458 44 S N -0.476 115.299 115.700 0.124 0.000 2.507 44 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 44 S C 1.376 176.218 174.600 0.404 0.000 0.988 44 S CA 0.255 58.590 58.200 0.225 0.000 0.944 44 S CB -0.282 63.050 63.200 0.221 0.000 0.762 44 S HN 0.191 nan 8.310 nan 0.000 0.526 45 F N 2.635 122.648 119.950 0.105 0.000 2.811 45 F HA 0.393 4.920 4.527 -0.000 0.000 0.301 45 F C 1.978 177.815 175.800 0.062 0.000 1.151 45 F CA -0.476 57.578 58.000 0.091 0.000 1.412 45 F CB -0.770 38.297 39.000 0.112 0.000 1.113 45 F HN 0.499 nan 8.300 nan 0.000 0.579 46 G N -0.035 108.905 108.800 0.233 0.000 2.503 46 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.235 46 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.235 46 G C -0.597 174.373 174.900 0.116 0.000 1.179 46 G CA -0.273 44.908 45.100 0.135 0.000 0.944 46 G HN 0.144 nan 8.290 nan 0.000 0.580 47 D N 1.513 121.963 120.400 0.084 0.000 2.346 47 D HA 0.422 5.062 4.640 -0.000 0.000 0.260 47 D C 1.098 177.441 176.300 0.071 0.000 1.252 47 D CA 0.199 54.238 54.000 0.065 0.000 0.895 47 D CB 0.119 40.946 40.800 0.044 0.000 1.097 47 D HN 0.442 nan 8.370 nan 0.000 0.489 48 L N 2.956 124.220 121.223 0.068 0.000 3.289 48 L HA 0.077 4.417 4.340 -0.000 0.000 0.291 48 L C 1.712 178.606 176.870 0.041 0.000 1.279 48 L CA -0.181 54.696 54.840 0.061 0.000 1.025 48 L CB 0.308 42.415 42.059 0.080 0.000 1.413 48 L HN 0.292 nan 8.230 nan 0.000 0.593 49 S N -1.727 113.994 115.700 0.034 0.000 2.496 49 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 49 S C 0.964 175.575 174.600 0.018 0.000 0.996 49 S CA 0.555 58.771 58.200 0.027 0.000 0.927 49 S CB -0.226 62.989 63.200 0.025 0.000 0.774 49 S HN 0.476 nan 8.310 nan 0.000 0.524 50 T N -3.193 111.369 114.554 0.014 0.000 2.841 50 T HA 0.580 4.930 4.350 -0.000 0.000 0.296 50 T C -2.792 171.907 174.700 -0.001 0.000 1.166 50 T CA -1.682 60.421 62.100 0.005 0.000 1.007 50 T CB 1.321 70.191 68.868 0.004 0.000 1.253 50 T HN -0.240 nan 8.240 nan 0.000 0.511 51 P HA -0.050 nan 4.420 nan 0.000 0.215 51 P C 0.888 178.181 177.300 -0.012 0.000 1.157 51 P CA 1.143 64.232 63.100 -0.019 0.000 0.874 51 P CB -0.029 31.654 31.700 -0.028 0.000 0.790 52 D N -0.876 119.519 120.400 -0.008 0.000 2.144 52 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 52 D C 2.014 178.315 176.300 0.002 0.000 0.978 52 D CA 1.451 55.448 54.000 -0.004 0.000 0.833 52 D CB -0.807 39.991 40.800 -0.004 0.000 0.961 52 D HN 0.055 nan 8.370 nan 0.000 0.470 53 A N 0.494 123.318 122.820 0.007 0.000 1.933 53 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 53 A C 2.494 180.091 177.584 0.021 0.000 1.175 53 A CA 1.223 53.269 52.037 0.015 0.000 0.628 53 A CB -0.643 18.369 19.000 0.020 0.000 0.814 53 A HN 0.151 nan 8.150 nan 0.000 0.444 54 V N -0.254 119.670 119.914 0.017 0.000 2.283 54 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 54 V C 2.653 178.754 176.094 0.012 0.000 1.039 54 V CA 1.899 64.211 62.300 0.020 0.000 1.016 54 V CB -0.620 31.206 31.823 0.005 0.000 0.650 54 V HN 0.480 nan 8.190 nan 0.000 0.449 55 M N 0.579 120.179 119.600 0.001 0.000 2.175 55 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 55 M C 2.082 178.383 176.300 0.001 0.000 1.063 55 M CA 1.880 57.179 55.300 -0.002 0.000 1.119 55 M CB -1.560 31.035 32.600 -0.007 0.000 1.377 55 M HN 0.438 nan 8.290 nan 0.000 0.415 56 G N 0.032 108.832 108.800 0.002 0.000 3.042 56 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 56 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 56 G C 0.575 175.475 174.900 -0.000 0.000 1.166 56 G CA -0.291 44.809 45.100 -0.001 0.000 0.767 56 G HN 0.402 nan 8.290 nan 0.000 0.546 57 N N 1.414 120.118 118.700 0.008 0.000 2.434 57 N HA 0.068 4.808 4.740 -0.000 0.000 0.268 57 N C -1.413 174.087 175.510 -0.018 0.000 1.256 57 N CA -1.229 51.827 53.050 0.010 0.000 0.914 57 N CB 1.988 40.502 38.487 0.045 0.000 1.088 57 N HN -0.063 nan 8.380 nan 0.000 0.478 58 P HA -0.079 nan 4.420 nan 0.000 0.218 58 P C 0.745 177.977 177.300 -0.115 0.000 1.149 58 P CA 1.373 64.439 63.100 -0.057 0.000 0.817 58 P CB 0.375 32.045 31.700 -0.049 0.000 0.785 59 K N -0.596 119.686 120.400 -0.195 0.000 2.103 59 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 59 K C 1.993 178.307 176.600 -0.477 0.000 1.052 59 K CA 0.840 56.844 56.287 -0.472 0.000 0.945 59 K CB -0.661 31.390 32.500 -0.748 0.000 0.722 59 K HN -0.027 nan 8.250 nan 0.000 0.443 60 V N 1.997 121.831 119.914 -0.133 0.000 2.295 60 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 60 V C 2.035 178.157 176.094 0.047 0.000 1.049 60 V CA 1.787 64.138 62.300 0.085 0.000 1.024 60 V CB -0.338 31.537 31.823 0.088 0.000 0.648 60 V HN 0.283 nan 8.190 nan 0.000 0.447 61 K N 0.095 120.493 120.400 -0.003 0.000 2.057 61 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 61 K C 2.310 178.913 176.600 0.007 0.000 1.050 61 K CA 1.446 57.734 56.287 0.003 0.000 0.935 61 K CB -0.452 32.042 32.500 -0.011 0.000 0.715 61 K HN 0.464 nan 8.250 nan 0.000 0.439 62 A N 0.761 123.569 122.820 -0.020 0.000 1.902 62 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 62 A C 1.940 179.556 177.584 0.052 0.000 1.181 62 A CA 1.801 53.835 52.037 -0.006 0.000 0.623 62 A CB -0.729 18.244 19.000 -0.044 0.000 0.818 62 A HN 0.344 nan 8.150 nan 0.000 0.443 63 H N -0.371 118.692 119.070 -0.012 0.000 2.357 63 H HA -0.002 4.554 4.556 -0.000 0.000 0.301 63 H C 2.221 177.630 175.328 0.134 0.000 1.082 63 H CA 1.655 57.774 56.048 0.119 0.000 1.342 63 H CB -0.578 29.367 29.762 0.306 0.000 1.389 63 H HN 0.356 nan 8.280 nan 0.000 0.511 64 G N 0.333 109.182 108.800 0.082 0.000 2.469 64 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.220 64 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.220 64 G C 1.728 176.645 174.900 0.030 0.000 1.136 64 G CA 0.971 46.100 45.100 0.048 0.000 0.759 64 G HN 0.425 nan 8.290 nan 0.000 0.562 65 K N 0.343 120.755 120.400 0.020 0.000 2.097 65 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 65 K C 2.506 179.128 176.600 0.036 0.000 1.049 65 K CA 1.230 57.535 56.287 0.030 0.000 0.933 65 K CB -0.118 32.395 32.500 0.021 0.000 0.717 65 K HN 0.226 nan 8.250 nan 0.000 0.442 66 K N 0.010 120.399 120.400 -0.018 0.000 2.057 66 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 66 K C 2.019 178.621 176.600 0.002 0.000 1.050 66 K CA 1.233 57.507 56.287 -0.023 0.000 0.935 66 K CB -0.023 32.425 32.500 -0.087 0.000 0.715 66 K HN -0.023 nan 8.250 nan 0.000 0.439 67 V N 2.135 122.018 119.914 -0.052 0.000 2.295 67 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 67 V C 2.276 178.534 176.094 0.274 0.000 1.049 67 V CA 1.522 63.870 62.300 0.080 0.000 1.024 67 V CB -0.349 31.535 31.823 0.102 0.000 0.648 67 V HN 0.350 nan 8.190 nan 0.000 0.447 68 L N 0.214 121.610 121.223 0.289 0.000 2.141 68 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 68 L C 2.515 179.635 176.870 0.418 0.000 1.094 68 L CA 1.792 56.888 54.840 0.428 0.000 0.763 68 L CB -1.185 41.032 42.059 0.263 0.000 0.908 68 L HN 0.506 nan 8.230 nan 0.000 0.437 69 G N -0.540 108.414 108.800 0.257 0.000 2.440 69 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 69 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 69 G C 1.715 176.751 174.900 0.226 0.000 1.154 69 G CA 0.829 46.061 45.100 0.219 0.000 0.767 69 G HN 0.501 nan 8.290 nan 0.000 0.552 70 A N 0.261 123.208 122.820 0.211 0.000 1.898 70 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 70 A C 2.151 179.901 177.584 0.276 0.000 1.181 70 A CA 1.212 53.369 52.037 0.201 0.000 0.620 70 A CB -0.531 18.573 19.000 0.174 0.000 0.819 70 A HN 0.269 nan 8.150 nan 0.000 0.442 71 F N 0.887 120.978 119.950 0.234 0.000 2.126 71 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 71 F C 2.860 178.693 175.800 0.055 0.000 1.096 71 F CA 1.898 59.992 58.000 0.158 0.000 1.255 71 F CB -0.381 38.697 39.000 0.130 0.000 0.997 71 F HN 0.158 nan 8.300 nan 0.000 0.479 72 S N -0.359 115.571 115.700 0.384 0.000 2.382 72 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 72 S C 1.641 176.301 174.600 0.101 0.000 1.027 72 S CA 1.398 59.768 58.200 0.284 0.000 0.991 72 S CB -0.379 63.117 63.200 0.493 0.000 0.823 72 S HN 0.353 nan 8.310 nan 0.000 0.469 73 D N 1.276 121.740 120.400 0.107 0.000 2.104 73 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 73 D C 2.183 178.465 176.300 -0.030 0.000 0.994 73 D CA 1.344 55.357 54.000 0.023 0.000 0.830 73 D CB -0.909 39.869 40.800 -0.037 0.000 0.959 73 D HN 0.459 nan 8.370 nan 0.000 0.452 74 G N 0.679 109.479 108.800 -0.000 0.000 2.440 74 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 74 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 74 G C 1.761 176.658 174.900 -0.004 0.000 1.154 74 G CA 0.328 45.473 45.100 0.075 0.000 0.767 74 G HN 0.272 nan 8.290 nan 0.000 0.552 75 L N 0.511 121.677 121.223 -0.095 0.000 2.275 75 L HA 0.069 4.409 4.340 -0.000 0.000 0.215 75 L C 3.080 179.831 176.870 -0.198 0.000 1.119 75 L CA 0.688 55.401 54.840 -0.211 0.000 0.790 75 L CB -0.086 41.700 42.059 -0.455 0.000 0.919 75 L HN 0.312 nan 8.230 nan 0.000 0.443 76 A N -1.683 120.992 122.820 -0.242 0.000 2.218 76 A HA -0.006 4.314 4.320 -0.000 0.000 0.209 76 A C 0.161 177.363 177.584 -0.637 0.000 1.168 76 A CA 0.374 52.155 52.037 -0.426 0.000 0.804 76 A CB -0.449 18.241 19.000 -0.518 0.000 0.834 76 A HN 0.489 nan 8.150 nan 0.000 0.482 77 H N -0.968 118.053 119.070 -0.081 0.000 2.488 77 H HA 0.321 4.877 4.556 -0.000 0.000 0.237 77 H C -0.053 175.233 175.328 -0.070 0.000 1.395 77 H CA -0.630 55.367 56.048 -0.084 0.000 1.491 77 H CB 0.895 30.585 29.762 -0.120 0.000 1.567 77 H HN 0.103 nan 8.280 nan 0.000 0.508 78 L N 0.801 122.035 121.223 0.019 0.000 2.558 78 L HA 0.020 4.360 4.340 -0.000 0.000 0.225 78 L C 1.362 178.235 176.870 0.004 0.000 1.128 78 L CA 0.924 55.763 54.840 -0.002 0.000 0.868 78 L CB -0.113 41.924 42.059 -0.038 0.000 1.006 78 L HN 0.607 nan 8.230 nan 0.000 0.454 79 D N -0.428 119.980 120.400 0.013 0.000 2.149 79 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 79 D C 0.717 177.013 176.300 -0.007 0.000 0.972 79 D CA 0.905 54.905 54.000 0.001 0.000 0.835 79 D CB 0.304 41.105 40.800 0.001 0.000 0.966 79 D HN 0.135 nan 8.370 nan 0.000 0.476 80 N N 0.264 118.958 118.700 -0.010 0.000 2.707 80 N HA 0.134 4.874 4.740 -0.000 0.000 0.249 80 N C 0.715 176.213 175.510 -0.020 0.000 1.299 80 N CA -0.097 52.937 53.050 -0.027 0.000 0.769 80 N CB 0.560 39.021 38.487 -0.044 0.000 1.236 80 N HN -0.075 nan 8.380 nan 0.000 0.524 81 L N 1.233 122.466 121.223 0.017 0.000 2.083 81 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 81 L C 2.040 178.984 176.870 0.123 0.000 1.083 81 L CA 1.094 55.997 54.840 0.105 0.000 0.752 81 L CB 0.006 42.154 42.059 0.149 0.000 0.899 81 L HN 0.368 nan 8.230 nan 0.000 0.433 82 K N -0.074 120.327 120.400 0.001 0.000 2.032 82 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 82 K C 2.121 178.723 176.600 0.003 0.000 1.048 82 K CA 1.464 57.718 56.287 -0.055 0.000 0.927 82 K CB -0.509 31.808 32.500 -0.305 0.000 0.712 82 K HN 0.395 nan 8.250 nan 0.000 0.441 83 G N 0.299 109.079 108.800 -0.034 0.000 2.408 83 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 83 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 83 G C 1.467 176.317 174.900 -0.085 0.000 1.150 83 G CA 1.151 46.227 45.100 -0.041 0.000 0.776 83 G HN 0.212 nan 8.290 nan 0.000 0.542 84 T N 0.848 115.313 114.554 -0.148 0.000 2.720 84 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 84 T C 1.591 176.044 174.700 -0.411 0.000 1.037 84 T CA 0.982 62.880 62.100 -0.337 0.000 1.144 84 T CB -0.272 68.323 68.868 -0.456 0.000 0.864 84 T HN 0.242 nan 8.240 nan 0.000 0.444 85 F N 0.478 120.385 119.950 -0.072 0.000 2.664 85 F HA 0.522 5.049 4.527 -0.000 0.000 0.303 85 F C 1.970 177.750 175.800 -0.034 0.000 1.092 85 F CA -0.716 57.236 58.000 -0.079 0.000 1.305 85 F CB -0.466 38.452 39.000 -0.137 0.000 1.054 85 F HN 0.076 nan 8.300 nan 0.000 0.565 86 A N -0.080 122.805 122.820 0.107 0.000 1.883 86 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 86 A C 2.333 179.971 177.584 0.089 0.000 1.186 86 A CA 2.551 54.653 52.037 0.108 0.000 0.624 86 A CB -1.117 17.926 19.000 0.071 0.000 0.822 86 A HN 0.298 nan 8.150 nan 0.000 0.444 87 T N -0.083 114.504 114.554 0.055 0.000 2.708 87 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 87 T C 1.771 176.524 174.700 0.088 0.000 1.037 87 T CA 1.473 63.603 62.100 0.049 0.000 1.146 87 T CB -0.294 68.586 68.868 0.021 0.000 0.865 87 T HN 0.198 nan 8.240 nan 0.000 0.435 88 L N 1.094 122.395 121.223 0.130 0.000 2.141 88 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 88 L C 2.673 179.687 176.870 0.240 0.000 1.094 88 L CA 1.333 56.298 54.840 0.208 0.000 0.763 88 L CB -1.215 40.983 42.059 0.231 0.000 0.908 88 L HN 0.208 nan 8.230 nan 0.000 0.437 89 S N -0.789 115.009 115.700 0.163 0.000 2.356 89 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 89 S C 1.871 176.533 174.600 0.104 0.000 1.032 89 S CA 1.438 59.747 58.200 0.182 0.000 1.005 89 S CB -0.110 63.214 63.200 0.207 0.000 0.867 89 S HN 0.544 nan 8.310 nan 0.000 0.449 90 E N 0.256 120.496 120.200 0.066 0.000 2.085 90 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 90 E C 2.096 178.678 176.600 -0.030 0.000 0.994 90 E CA 1.331 57.733 56.400 0.002 0.000 0.801 90 E CB -0.298 29.414 29.700 0.020 0.000 0.743 90 E HN 0.430 nan 8.360 nan 0.000 0.453 91 L N 0.477 121.715 121.223 0.025 0.000 2.017 91 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 91 L C 2.022 178.847 176.870 -0.074 0.000 1.073 91 L CA 1.977 56.804 54.840 -0.021 0.000 0.745 91 L CB -0.340 41.725 42.059 0.011 0.000 0.894 91 L HN 0.072 nan 8.230 nan 0.000 0.432 92 H N -2.188 116.868 119.070 -0.023 0.000 2.423 92 H HA -0.157 4.398 4.556 -0.000 0.000 0.297 92 H C 2.348 177.615 175.328 -0.102 0.000 1.075 92 H CA 1.752 57.834 56.048 0.056 0.000 1.342 92 H CB -0.488 29.477 29.762 0.339 0.000 1.395 92 H HN 0.546 nan 8.280 nan 0.000 0.530 93 C N 0.328 119.403 119.300 -0.374 0.000 2.508 93 C HA -0.092 4.368 4.460 -0.000 0.000 0.280 93 C C 2.206 176.960 174.990 -0.393 0.000 1.262 93 C CA 1.130 59.688 59.018 -0.767 0.000 1.706 93 C CB -0.450 26.497 27.740 -1.321 0.000 2.078 93 C HN 0.549 nan 8.230 nan 0.000 0.480 94 D N 0.070 120.305 120.400 -0.274 0.000 2.234 94 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 94 D C 2.192 178.296 176.300 -0.326 0.000 0.962 94 D CA 0.948 54.847 54.000 -0.168 0.000 0.855 94 D CB -0.204 40.583 40.800 -0.022 0.000 0.951 94 D HN 0.520 nan 8.370 nan 0.000 0.500 95 K N -0.079 120.097 120.400 -0.372 0.000 2.286 95 K HA 0.236 4.556 4.320 -0.000 0.000 0.203 95 K C 2.144 178.457 176.600 -0.478 0.000 1.078 95 K CA 0.138 56.223 56.287 -0.336 0.000 0.957 95 K CB 0.094 32.498 32.500 -0.161 0.000 1.018 95 K HN 0.151 nan 8.250 nan 0.000 0.484 96 L N 0.509 121.482 121.223 -0.417 0.000 2.416 96 L HA 0.118 4.458 4.340 -0.000 0.000 0.216 96 L C -0.263 176.538 176.870 -0.116 0.000 1.098 96 L CA 0.079 54.771 54.840 -0.247 0.000 0.840 96 L CB -0.456 41.455 42.059 -0.247 0.000 0.981 96 L HN 0.317 nan 8.230 nan 0.000 0.462 97 H N -0.541 118.557 119.070 0.046 0.000 2.692 97 H HA -0.105 4.451 4.556 -0.000 0.000 0.316 97 H C -0.370 175.077 175.328 0.199 0.000 1.176 97 H CA 0.132 56.243 56.048 0.105 0.000 1.142 97 H CB -2.076 27.738 29.762 0.087 0.000 1.475 97 H HN 0.060 nan 8.280 nan 0.000 0.423 98 V N 1.547 121.575 119.914 0.189 0.000 2.364 98 V HA 0.040 4.160 4.120 -0.000 0.000 0.272 98 V C 0.956 177.039 176.094 -0.017 0.000 1.036 98 V CA -0.624 61.646 62.300 -0.051 0.000 0.880 98 V CB 1.802 33.472 31.823 -0.254 0.000 0.991 98 V HN 0.317 nan 8.190 nan 0.000 0.460 99 D N 7.750 128.141 120.400 -0.015 0.000 2.472 99 D HA 0.073 4.713 4.640 -0.000 0.000 0.248 99 D C -1.563 174.395 176.300 -0.570 0.000 1.174 99 D CA -1.616 52.292 54.000 -0.154 0.000 0.883 99 D CB 1.757 42.558 40.800 0.002 0.000 1.149 99 D HN 0.237 nan 8.370 nan 0.000 0.488 100 P HA -0.115 nan 4.420 nan 0.000 0.228 100 P C 0.923 177.786 177.300 -0.728 0.000 1.151 100 P CA 0.601 62.968 63.100 -1.221 0.000 0.770 100 P CB 0.277 31.495 31.700 -0.804 0.000 0.786 101 E N 0.841 120.795 120.200 -0.411 0.000 2.160 101 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 101 E C 1.451 177.933 176.600 -0.198 0.000 0.991 101 E CA 1.668 57.938 56.400 -0.216 0.000 0.810 101 E CB -1.183 28.450 29.700 -0.112 0.000 0.742 101 E HN 0.268 nan 8.360 nan 0.000 0.466 102 N N -0.934 117.593 118.700 -0.288 0.000 2.205 102 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 102 N C 1.190 176.673 175.510 -0.046 0.000 1.015 102 N CA 1.371 54.320 53.050 -0.168 0.000 0.862 102 N CB -0.239 38.132 38.487 -0.194 0.000 0.986 102 N HN 0.161 nan 8.380 nan 0.000 0.429 103 F N 0.911 120.812 119.950 -0.081 0.000 2.186 103 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 103 F C 2.226 178.001 175.800 -0.042 0.000 1.090 103 F CA 0.701 58.647 58.000 -0.089 0.000 1.307 103 F CB -0.649 38.246 39.000 -0.175 0.000 1.019 103 F HN -0.064 nan 8.300 nan 0.000 0.489 104 R N 0.101 120.666 120.500 0.107 0.000 2.075 104 R HA -0.071 4.268 4.340 -0.000 0.000 0.232 104 R C 2.275 178.594 176.300 0.032 0.000 1.126 104 R CA 0.995 57.130 56.100 0.058 0.000 0.963 104 R CB -0.594 29.711 30.300 0.008 0.000 0.858 104 R HN 0.266 nan 8.270 nan 0.000 0.435 105 L N 0.186 121.390 121.223 -0.031 0.000 2.017 105 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 105 L C 2.326 179.206 176.870 0.017 0.000 1.073 105 L CA 0.880 55.650 54.840 -0.118 0.000 0.745 105 L CB -0.472 41.400 42.059 -0.312 0.000 0.894 105 L HN 0.210 nan 8.230 nan 0.000 0.432 106 L N 0.252 121.531 121.223 0.092 0.000 2.083 106 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 106 L C 2.347 179.315 176.870 0.164 0.000 1.083 106 L CA 2.077 57.011 54.840 0.157 0.000 0.752 106 L CB -1.058 41.141 42.059 0.233 0.000 0.899 106 L HN 0.155 nan 8.230 nan 0.000 0.433 107 G N -0.713 108.202 108.800 0.192 0.000 2.446 107 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.217 107 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.217 107 G C 1.438 176.403 174.900 0.108 0.000 1.168 107 G CA 0.929 46.139 45.100 0.183 0.000 0.771 107 G HN 0.459 nan 8.290 nan 0.000 0.551 108 N N 0.172 118.931 118.700 0.098 0.000 2.270 108 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 108 N C 2.312 177.869 175.510 0.079 0.000 1.016 108 N CA 0.817 53.923 53.050 0.093 0.000 0.870 108 N CB -0.334 38.209 38.487 0.094 0.000 0.979 108 N HN 0.202 nan 8.380 nan 0.000 0.431 109 V N 1.302 121.270 119.914 0.090 0.000 2.343 109 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 109 V C 2.327 178.408 176.094 -0.021 0.000 1.051 109 V CA 0.950 63.288 62.300 0.063 0.000 1.036 109 V CB -0.522 31.364 31.823 0.104 0.000 0.654 109 V HN 0.203 nan 8.190 nan 0.000 0.451 110 L N 0.126 121.328 121.223 -0.036 0.000 2.042 110 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 110 L C 2.363 179.133 176.870 -0.167 0.000 1.076 110 L CA 1.872 56.634 54.840 -0.130 0.000 0.749 110 L CB -0.586 41.343 42.059 -0.217 0.000 0.893 110 L HN 0.123 nan 8.230 nan 0.000 0.432 111 V N -1.022 118.841 119.914 -0.084 0.000 2.332 111 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 111 V C 2.659 178.623 176.094 -0.217 0.000 1.055 111 V CA 1.963 64.212 62.300 -0.086 0.000 1.038 111 V CB -0.892 31.011 31.823 0.133 0.000 0.651 111 V HN 0.667 nan 8.190 nan 0.000 0.450 112 C N -0.776 118.457 119.300 -0.111 0.000 2.425 112 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 112 C C 2.745 177.626 174.990 -0.181 0.000 1.280 112 C CA 0.889 59.838 59.018 -0.115 0.000 1.744 112 C CB -0.858 26.846 27.740 -0.060 0.000 1.989 112 C HN 0.452 nan 8.230 nan 0.000 0.491 113 V N 0.834 120.617 119.914 -0.219 0.000 2.358 113 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 113 V C 2.310 178.156 176.094 -0.414 0.000 1.047 113 V CA 1.715 63.843 62.300 -0.286 0.000 1.035 113 V CB -0.558 31.072 31.823 -0.323 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 L N 0.120 121.056 121.223 -0.478 0.000 2.046 114 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 114 L C 2.752 179.257 176.870 -0.608 0.000 1.077 114 L CA 1.592 56.119 54.840 -0.522 0.000 0.747 114 L CB -0.854 40.726 42.059 -0.798 0.000 0.896 114 L HN 0.356 nan 8.230 nan 0.000 0.432 115 A N -0.998 121.297 122.820 -0.875 0.000 1.902 115 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 115 A C 2.248 179.817 177.584 -0.025 0.000 1.181 115 A CA 1.756 53.548 52.037 -0.408 0.000 0.623 115 A CB -1.018 17.898 19.000 -0.140 0.000 0.818 115 A HN 0.521 nan 8.150 nan 0.000 0.443 116 H N -1.609 117.386 119.070 -0.126 0.000 2.353 116 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 116 H C 2.039 177.391 175.328 0.040 0.000 1.090 116 H CA 1.868 57.905 56.048 -0.017 0.000 1.327 116 H CB -0.087 29.677 29.762 0.003 0.000 1.383 116 H HN 0.755 nan 8.280 nan 0.000 0.508 117 H N -1.560 117.357 119.070 -0.255 0.000 2.403 117 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 117 H C 1.429 176.431 175.328 -0.544 0.000 1.059 117 H CA 0.910 56.661 56.048 -0.496 0.000 1.363 117 H CB 0.212 29.599 29.762 -0.624 0.000 1.410 117 H HN 0.324 nan 8.280 nan 0.000 0.528 118 F N 0.131 120.083 119.950 0.002 0.000 2.746 118 F HA 0.176 4.703 4.527 0.000 0.000 0.297 118 F C 1.864 177.700 175.800 0.060 0.000 1.113 118 F CA 0.499 58.517 58.000 0.030 0.000 1.367 118 F CB 0.281 39.326 39.000 0.076 0.000 1.111 118 F HN 0.233 nan 8.300 nan 0.000 0.590 119 G N 1.921 110.831 108.800 0.183 0.000 2.611 119 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.301 119 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.301 119 G C 1.356 176.374 174.900 0.196 0.000 1.233 119 G CA 0.725 45.912 45.100 0.146 0.000 0.993 119 G HN 0.451 nan 8.290 nan 0.000 0.553 120 K N 1.032 121.516 120.400 0.140 0.000 2.280 120 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 120 K C 2.080 178.763 176.600 0.139 0.000 1.047 120 K CA 2.094 58.455 56.287 0.124 0.000 0.942 120 K CB -0.103 32.446 32.500 0.081 0.000 0.739 120 K HN 0.638 nan 8.250 nan 0.000 0.457 121 E N 0.456 120.766 120.200 0.183 0.000 2.268 121 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 121 E C -0.190 176.524 176.600 0.191 0.000 0.995 121 E CA 0.217 56.722 56.400 0.176 0.000 0.836 121 E CB 0.010 29.846 29.700 0.227 0.000 0.763 121 E HN 0.371 nan 8.360 nan 0.000 0.491 122 F N 2.896 122.902 119.950 0.092 0.000 2.659 122 F HA 0.091 4.618 4.527 0.000 0.000 0.360 122 F C 0.174 176.008 175.800 0.056 0.000 1.218 122 F CA -0.236 57.800 58.000 0.060 0.000 1.317 122 F CB -0.485 38.566 39.000 0.085 0.000 1.697 122 F HN -0.156 nan 8.300 nan 0.000 0.637 123 T N 1.464 115.947 114.554 -0.119 0.000 2.802 123 T HA 0.162 4.512 4.350 -0.000 0.000 0.305 123 T C -1.533 173.049 174.700 -0.197 0.000 1.053 123 T CA -1.342 60.699 62.100 -0.099 0.000 1.058 123 T CB 0.980 69.809 68.868 -0.065 0.000 0.988 123 T HN 0.157 nan 8.240 nan 0.000 0.539 124 P HA -0.039 nan 4.420 nan 0.000 0.215 124 P C -1.433 175.796 177.300 -0.119 0.000 1.157 124 P CA 1.344 64.388 63.100 -0.093 0.000 0.874 124 P CB -1.179 30.501 31.700 -0.034 0.000 0.790 125 P HA -0.099 nan 4.420 nan 0.000 0.217 125 P C 1.602 178.824 177.300 -0.129 0.000 1.150 125 P CA 1.025 64.070 63.100 -0.091 0.000 0.832 125 P CB -0.448 31.213 31.700 -0.065 0.000 0.787 126 V N -0.016 119.782 119.914 -0.194 0.000 2.358 126 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 126 V C 2.744 178.648 176.094 -0.317 0.000 1.047 126 V CA 1.886 64.052 62.300 -0.223 0.000 1.035 126 V CB -1.240 30.437 31.823 -0.244 0.000 0.658 126 V HN 0.182 nan 8.190 nan 0.000 0.452 127 Q N 0.116 119.539 119.800 -0.627 0.000 2.077 127 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 127 Q C 2.242 178.208 176.000 -0.057 0.000 0.989 127 Q CA 2.313 57.852 55.803 -0.440 0.000 0.853 127 Q CB -0.315 28.242 28.738 -0.302 0.000 0.907 127 Q HN 0.625 nan 8.270 nan 0.000 0.418 128 A N 0.657 123.435 122.820 -0.069 0.000 1.933 128 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 128 A C 2.276 179.857 177.584 -0.005 0.000 1.175 128 A CA 1.741 53.770 52.037 -0.013 0.000 0.628 128 A CB -0.964 18.023 19.000 -0.022 0.000 0.814 128 A HN 0.589 nan 8.150 nan 0.000 0.444 129 A N -1.499 121.295 122.820 -0.044 0.000 1.877 129 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 129 A C 2.090 179.608 177.584 -0.111 0.000 1.186 129 A CA 1.583 53.563 52.037 -0.095 0.000 0.620 129 A CB -0.819 18.088 19.000 -0.155 0.000 0.822 129 A HN 0.566 nan 8.150 nan 0.000 0.443 130 Y N 0.335 120.631 120.300 -0.007 0.000 2.293 130 Y HA -0.193 4.357 4.550 -0.000 0.000 0.291 130 Y C 2.822 178.764 175.900 0.070 0.000 1.137 130 Y CA 1.693 59.831 58.100 0.062 0.000 1.202 130 Y CB -0.044 38.534 38.460 0.196 0.000 0.990 130 Y HN 0.340 nan 8.280 nan 0.000 0.537 131 Q N 0.413 120.328 119.800 0.191 0.000 2.124 131 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 131 Q C 2.003 178.053 176.000 0.084 0.000 0.977 131 Q CA 1.324 57.209 55.803 0.136 0.000 0.850 131 Q CB -0.290 28.511 28.738 0.105 0.000 0.901 131 Q HN 0.517 nan 8.270 nan 0.000 0.429 132 K N 0.107 120.535 120.400 0.047 0.000 2.057 132 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 132 K C 2.246 178.855 176.600 0.015 0.000 1.049 132 K CA 1.214 57.517 56.287 0.025 0.000 0.931 132 K CB -0.138 32.367 32.500 0.009 0.000 0.714 132 K HN -0.021 nan 8.250 nan 0.000 0.440 133 V N 1.503 121.412 119.914 -0.008 0.000 2.255 133 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 133 V C 2.424 178.563 176.094 0.075 0.000 1.051 133 V CA 2.101 64.395 62.300 -0.011 0.000 1.018 133 V CB -0.569 31.195 31.823 -0.099 0.000 0.641 133 V HN 0.273 nan 8.190 nan 0.000 0.445 134 V N -0.953 119.045 119.914 0.140 0.000 2.515 134 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 134 V C 2.419 178.575 176.094 0.103 0.000 1.058 134 V CA 1.757 64.173 62.300 0.193 0.000 1.064 134 V CB -1.219 30.735 31.823 0.217 0.000 0.675 134 V HN 0.383 nan 8.190 nan 0.000 0.461 135 A N 1.430 124.293 122.820 0.071 0.000 1.898 135 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 135 A C 2.386 179.973 177.584 0.005 0.000 1.181 135 A CA 1.847 53.907 52.037 0.038 0.000 0.620 135 A CB -1.460 17.561 19.000 0.035 0.000 0.819 135 A HN 0.686 nan 8.150 nan 0.000 0.442 136 G N -0.524 108.276 108.800 0.001 0.000 2.418 136 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 136 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 136 G C 1.511 176.365 174.900 -0.078 0.000 1.158 136 G CA 1.233 46.321 45.100 -0.020 0.000 0.771 136 G HN 0.302 nan 8.290 nan 0.000 0.545 137 V N 1.556 121.393 119.914 -0.129 0.000 2.295 137 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 137 V C 3.333 179.144 176.094 -0.472 0.000 1.049 137 V CA 2.066 64.115 62.300 -0.418 0.000 1.024 137 V CB -0.863 30.675 31.823 -0.475 0.000 0.648 137 V HN 0.475 nan 8.190 nan 0.000 0.447 138 A N 0.317 122.999 122.820 -0.229 0.000 1.902 138 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 138 A C 2.060 179.609 177.584 -0.057 0.000 1.181 138 A CA 2.089 54.056 52.037 -0.116 0.000 0.623 138 A CB -0.692 18.336 19.000 0.047 0.000 0.818 138 A HN 0.581 nan 8.150 nan 0.000 0.443 139 N N 0.440 119.113 118.700 -0.044 0.000 2.120 139 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 139 N C 1.851 177.369 175.510 0.013 0.000 1.024 139 N CA 1.577 54.629 53.050 0.004 0.000 0.852 139 N CB -0.588 37.902 38.487 0.005 0.000 1.003 139 N HN 0.469 nan 8.380 nan 0.000 0.424 140 A N 0.882 123.662 122.820 -0.068 0.000 1.902 140 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 140 A C 2.327 179.897 177.584 -0.024 0.000 1.181 140 A CA 0.882 52.903 52.037 -0.026 0.000 0.623 140 A CB -0.719 18.291 19.000 0.017 0.000 0.818 140 A HN 0.229 nan 8.150 nan 0.000 0.443 141 L N -0.933 120.123 121.223 -0.279 0.000 2.201 141 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 141 L C 2.801 179.736 176.870 0.109 0.000 1.105 141 L CA 0.825 55.455 54.840 -0.350 0.000 0.775 141 L CB -0.264 41.094 42.059 -1.169 0.000 0.913 141 L HN 0.440 nan 8.230 nan 0.000 0.440 142 A N -1.902 121.018 122.820 0.166 0.000 2.169 142 A HA -0.168 4.151 4.320 -0.000 0.000 0.212 142 A C 2.114 179.870 177.584 0.287 0.000 1.153 142 A CA 0.520 52.652 52.037 0.160 0.000 0.756 142 A CB -0.706 18.307 19.000 0.021 0.000 0.813 142 A HN 0.444 nan 8.150 nan 0.000 0.471 143 H N 0.007 119.187 119.070 0.183 0.000 2.428 143 H HA 0.029 4.585 4.556 -0.000 0.000 0.296 143 H C 0.616 176.058 175.328 0.191 0.000 1.062 143 H CA 1.161 57.298 56.048 0.147 0.000 1.350 143 H CB 0.285 30.103 29.762 0.094 0.000 1.403 143 H HN 0.184 nan 8.280 nan 0.000 0.533 144 K N 0.713 121.249 120.400 0.226 0.000 2.417 144 K HA 0.023 4.343 4.320 -0.000 0.000 0.196 144 K C -0.428 176.290 176.600 0.197 0.000 1.023 144 K CA -0.233 56.138 56.287 0.139 0.000 1.122 144 K CB -0.486 32.095 32.500 0.135 0.000 0.850 144 K HN 0.205 nan 8.250 nan 0.000 0.521 145 Y N 1.705 122.053 120.300 0.079 0.000 2.480 145 Y HA 0.012 4.562 4.550 -0.000 0.000 0.338 145 Y C 1.216 177.149 175.900 0.055 0.000 1.220 145 Y CA 0.226 58.348 58.100 0.036 0.000 1.430 145 Y CB 0.366 38.827 38.460 0.002 0.000 1.311 145 Y HN 0.306 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.131 119.070 0.102 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.078 56.048 0.051 0.000 1.023 146 H CB 0.000 29.765 29.762 0.005 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496