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 3ipr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLGIVIATHG ALSDGAKDAA TVIMGATENI ETVNLNSGDD VQALGGQIKT DATA SEQUENCE AIENVQQGDG VLVMVDLLSA SPYNQAVLVI NELEPALQKK IFVVSGTNLP DATA SEQUENCE MVLEAINHQL LGTPIAEAAQ AIVAQGKESV QAWDISMTSF 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 L N 1.976 123.207 121.223 0.014 0.000 2.453 2 L HA 0.706 5.046 4.340 -0.000 0.000 0.272 2 L C 0.104 176.986 176.870 0.019 0.000 1.182 2 L CA 0.933 55.782 54.840 0.016 0.000 0.858 2 L CB 1.096 43.164 42.059 0.015 0.000 1.120 2 L HN 0.759 nan 8.230 nan 0.000 0.474 3 G N 5.639 114.452 108.800 0.022 0.000 2.412 3 G HA2 0.629 4.589 3.960 -0.000 0.000 0.318 3 G HA3 0.629 4.589 3.960 -0.000 0.000 0.318 3 G C -0.904 174.012 174.900 0.027 0.000 1.146 3 G CA -0.680 44.433 45.100 0.022 0.000 0.882 3 G HN 0.701 nan 8.290 nan 0.000 0.501 4 I N 0.788 121.373 120.570 0.025 0.000 2.533 4 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 4 I C -0.816 175.316 176.117 0.024 0.000 1.056 4 I CA -0.962 60.355 61.300 0.029 0.000 1.057 4 I CB 2.529 40.546 38.000 0.028 0.000 1.240 4 I HN 0.067 nan 8.210 nan 0.000 0.423 5 V N 7.017 126.947 119.914 0.027 0.000 2.407 5 V HA 0.468 4.588 4.120 -0.000 0.000 0.291 5 V C -0.112 175.997 176.094 0.025 0.000 1.018 5 V CA -0.408 61.904 62.300 0.021 0.000 0.842 5 V CB 1.968 33.800 31.823 0.015 0.000 0.996 5 V HN 0.475 nan 8.190 nan 0.000 0.426 6 I N 4.394 124.976 120.570 0.021 0.000 2.339 6 I HA 0.755 4.925 4.170 -0.000 0.000 0.290 6 I C 0.279 176.407 176.117 0.017 0.000 0.994 6 I CA -0.387 60.928 61.300 0.025 0.000 1.191 6 I CB 1.644 39.659 38.000 0.025 0.000 1.343 6 I HN 0.663 nan 8.210 nan 0.000 0.458 7 A N 4.851 127.682 122.820 0.018 0.000 2.343 7 A HA 0.883 5.203 4.320 -0.000 0.000 0.308 7 A C -0.206 177.377 177.584 -0.001 0.000 1.092 7 A CA -0.402 51.635 52.037 -0.000 0.000 0.751 7 A CB 1.472 20.465 19.000 -0.011 0.000 1.203 7 A HN 0.742 nan 8.150 nan 0.000 0.452 8 T N -0.543 114.000 114.554 -0.018 0.000 2.754 8 T HA 0.638 4.988 4.350 -0.000 0.000 0.296 8 T C -0.557 174.112 174.700 -0.051 0.000 1.205 8 T CA -0.673 61.426 62.100 -0.002 0.000 1.009 8 T CB 0.460 69.364 68.868 0.059 0.000 1.368 8 T HN 0.619 nan 8.240 nan 0.000 0.509 9 H N -0.192 118.892 119.070 0.022 0.000 2.551 9 H HA 0.588 5.144 4.556 -0.000 0.000 0.358 9 H C 1.452 176.788 175.328 0.015 0.000 1.151 9 H CA 1.397 57.455 56.048 0.018 0.000 1.374 9 H CB 0.327 30.099 29.762 0.017 0.000 1.473 9 H HN 1.259 nan 8.280 nan 0.000 0.574 10 G N 0.577 109.450 108.800 0.121 0.000 2.598 10 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.269 10 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.269 10 G C 0.703 175.631 174.900 0.047 0.000 1.289 10 G CA 0.176 45.319 45.100 0.072 0.000 0.926 10 G HN 0.945 nan 8.290 nan 0.000 0.567 11 A N -1.025 121.817 122.820 0.037 0.000 2.370 11 A HA 0.517 4.837 4.320 -0.000 0.000 0.238 11 A C 2.145 179.746 177.584 0.028 0.000 1.289 11 A CA 1.340 53.394 52.037 0.027 0.000 0.885 11 A CB -0.135 18.877 19.000 0.020 0.000 0.961 11 A HN 1.615 nan 8.150 nan 0.000 0.499 12 L N 0.999 122.245 121.223 0.038 0.000 2.043 12 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 12 L C 2.707 179.596 176.870 0.030 0.000 1.075 12 L CA 2.964 57.826 54.840 0.037 0.000 0.752 12 L CB -0.720 41.370 42.059 0.052 0.000 0.891 12 L HN 0.528 nan 8.230 nan 0.000 0.432 13 S N -1.713 114.004 115.700 0.029 0.000 2.368 13 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 13 S C 1.766 176.377 174.600 0.018 0.000 1.030 13 S CA 1.246 59.460 58.200 0.023 0.000 0.999 13 S CB -0.864 62.347 63.200 0.018 0.000 0.844 13 S HN 0.562 nan 8.310 nan 0.000 0.459 14 D N 2.067 122.477 120.400 0.016 0.000 2.084 14 D HA -0.025 4.615 4.640 -0.000 0.000 0.194 14 D C 2.283 178.591 176.300 0.013 0.000 0.990 14 D CA 1.465 55.472 54.000 0.013 0.000 0.826 14 D CB -0.944 39.863 40.800 0.012 0.000 0.971 14 D HN 0.573 nan 8.370 nan 0.000 0.453 15 G N 1.016 109.825 108.800 0.014 0.000 2.442 15 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 15 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 15 G C 1.721 176.628 174.900 0.012 0.000 1.141 15 G CA 1.216 46.323 45.100 0.012 0.000 0.763 15 G HN 0.374 nan 8.290 nan 0.000 0.554 16 A N 0.544 123.373 122.820 0.015 0.000 1.898 16 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 16 A C 2.206 179.797 177.584 0.012 0.000 1.181 16 A CA 2.031 54.077 52.037 0.015 0.000 0.620 16 A CB -0.371 18.641 19.000 0.020 0.000 0.819 16 A HN 0.391 nan 8.150 nan 0.000 0.442 17 K N -0.530 119.878 120.400 0.012 0.000 2.097 17 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 17 K C 1.666 178.270 176.600 0.007 0.000 1.050 17 K CA 1.619 57.912 56.287 0.010 0.000 0.938 17 K CB -0.188 32.318 32.500 0.010 0.000 0.718 17 K HN 0.463 nan 8.250 nan 0.000 0.442 18 D N -0.069 120.335 120.400 0.007 0.000 2.117 18 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 18 D C 1.686 177.988 176.300 0.003 0.000 0.982 18 D CA 1.398 55.401 54.000 0.005 0.000 0.828 18 D CB 0.017 40.820 40.800 0.005 0.000 0.967 18 D HN 0.301 nan 8.370 nan 0.000 0.464 19 A N 0.391 123.214 122.820 0.004 0.000 1.902 19 A HA 0.029 4.348 4.320 -0.000 0.000 0.217 19 A C 2.333 179.918 177.584 0.000 0.000 1.181 19 A CA 2.047 54.085 52.037 0.002 0.000 0.623 19 A CB -1.006 17.996 19.000 0.003 0.000 0.818 19 A HN 0.320 nan 8.150 nan 0.000 0.443 20 A N -1.105 121.716 122.820 0.002 0.000 1.969 20 A HA -0.041 4.278 4.320 -0.000 0.000 0.218 20 A C 2.259 179.842 177.584 -0.001 0.000 1.169 20 A CA 2.140 54.177 52.037 0.001 0.000 0.635 20 A CB -1.094 17.908 19.000 0.003 0.000 0.810 20 A HN 0.424 nan 8.150 nan 0.000 0.445 21 T N -0.356 114.198 114.554 0.000 0.000 2.821 21 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 21 T C 1.857 176.555 174.700 -0.003 0.000 1.046 21 T CA 1.427 63.526 62.100 -0.001 0.000 1.139 21 T CB -0.347 68.521 68.868 0.000 0.000 0.871 21 T HN 0.156 nan 8.240 nan 0.000 0.454 22 V N 1.246 121.159 119.914 -0.003 0.000 2.332 22 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 22 V C 2.289 178.379 176.094 -0.006 0.000 1.055 22 V CA 1.537 63.834 62.300 -0.004 0.000 1.038 22 V CB -0.517 31.303 31.823 -0.004 0.000 0.651 22 V HN 0.485 nan 8.190 nan 0.000 0.450 23 I N -1.587 118.979 120.570 -0.007 0.000 2.400 23 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 23 I C 2.301 178.412 176.117 -0.009 0.000 1.109 23 I CA 1.274 62.569 61.300 -0.009 0.000 1.425 23 I CB -0.198 37.797 38.000 -0.010 0.000 1.094 23 I HN 0.258 nan 8.210 nan 0.000 0.425 24 M N -0.198 119.397 119.600 -0.008 0.000 2.334 24 M HA 0.098 4.578 4.480 -0.000 0.000 0.266 24 M C 1.654 177.950 176.300 -0.007 0.000 1.082 24 M CA 1.440 56.735 55.300 -0.009 0.000 1.141 24 M CB -0.168 32.428 32.600 -0.008 0.000 1.380 24 M HN 0.383 nan 8.290 nan 0.000 0.440 25 G N -0.902 107.895 108.800 -0.006 0.000 2.345 25 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.218 25 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.218 25 G C 0.291 175.189 174.900 -0.004 0.000 1.058 25 G CA -0.066 45.031 45.100 -0.005 0.000 0.632 25 G HN 1.113 nan 8.290 nan 0.000 0.508 26 A N -1.524 121.294 122.820 -0.003 0.000 2.567 26 A HA 0.945 5.265 4.320 -0.000 0.000 0.291 26 A C -0.316 177.267 177.584 -0.001 0.000 1.048 26 A CA 0.871 52.906 52.037 -0.002 0.000 0.661 26 A CB 0.725 19.724 19.000 -0.002 0.000 1.288 26 A HN 2.102 nan 8.150 nan 0.000 0.424 27 T N -1.604 112.950 114.554 0.000 0.000 2.896 27 T HA 0.802 5.152 4.350 -0.000 0.000 0.297 27 T C -0.796 173.906 174.700 0.003 0.000 1.108 27 T CA -0.431 61.670 62.100 0.002 0.000 1.004 27 T CB 2.000 70.870 68.868 0.004 0.000 1.159 27 T HN 0.988 nan 8.240 nan 0.000 0.499 28 E N 0.436 120.638 120.200 0.004 0.000 2.317 28 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 28 E C -0.320 176.284 176.600 0.007 0.000 0.885 28 E CA -0.792 55.611 56.400 0.005 0.000 0.760 28 E CB 1.286 30.989 29.700 0.004 0.000 1.227 28 E HN 0.880 nan 8.360 nan 0.000 0.434 29 N N 2.319 121.023 118.700 0.007 0.000 2.716 29 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 29 N C -0.902 174.615 175.510 0.011 0.000 1.033 29 N CA 0.488 53.544 53.050 0.009 0.000 0.727 29 N CB -0.661 37.832 38.487 0.010 0.000 0.950 29 N HN 0.426 nan 8.380 nan 0.000 0.541 30 I N 1.018 121.594 120.570 0.010 0.000 2.382 30 I HA 0.198 4.367 4.170 -0.000 0.000 0.285 30 I C 0.146 176.269 176.117 0.011 0.000 1.007 30 I CA -0.534 60.773 61.300 0.012 0.000 1.142 30 I CB 1.689 39.696 38.000 0.012 0.000 1.289 30 I HN 0.038 nan 8.210 nan 0.000 0.453 31 E N 4.788 124.994 120.200 0.011 0.000 2.204 31 E HA 0.482 4.832 4.350 -0.000 0.000 0.276 31 E C -0.623 175.983 176.600 0.009 0.000 0.974 31 E CA -0.361 56.044 56.400 0.008 0.000 0.815 31 E CB 1.414 31.118 29.700 0.007 0.000 1.119 31 E HN 0.614 nan 8.360 nan 0.000 0.393 32 T N 0.105 114.662 114.554 0.006 0.000 2.863 32 T HA 0.740 5.090 4.350 -0.000 0.000 0.285 32 T C -0.752 173.949 174.700 0.002 0.000 1.009 32 T CA -0.833 61.271 62.100 0.006 0.000 0.989 32 T CB 1.192 70.065 68.868 0.008 0.000 1.004 32 T HN 0.162 nan 8.240 nan 0.000 0.455 33 V N 2.751 122.664 119.914 -0.001 0.000 2.709 33 V HA 0.588 4.708 4.120 -0.000 0.000 0.308 33 V C -0.956 175.129 176.094 -0.015 0.000 1.062 33 V CA -1.039 61.255 62.300 -0.010 0.000 0.901 33 V CB 2.095 33.909 31.823 -0.015 0.000 1.003 33 V HN 1.054 nan 8.190 nan 0.000 0.425 34 N N 3.015 121.705 118.700 -0.018 0.000 2.240 34 N HA 0.738 5.478 4.740 -0.000 0.000 0.302 34 N C -1.355 174.134 175.510 -0.036 0.000 1.106 34 N CA -0.620 52.418 53.050 -0.020 0.000 0.778 34 N CB 2.451 40.937 38.487 -0.002 0.000 1.431 34 N HN 0.556 nan 8.380 nan 0.000 0.479 35 L N 1.855 123.045 121.223 -0.056 0.000 2.345 35 L HA 0.546 4.886 4.340 -0.000 0.000 0.274 35 L C -1.155 175.717 176.870 0.002 0.000 0.999 35 L CA -0.337 54.465 54.840 -0.063 0.000 0.849 35 L CB 0.163 42.113 42.059 -0.182 0.000 1.220 35 L HN 0.540 nan 8.230 nan 0.000 0.422 36 N N 1.914 120.624 118.700 0.017 0.000 2.530 36 N HA 0.396 5.136 4.740 -0.000 0.000 0.283 36 N C -0.546 174.988 175.510 0.040 0.000 1.238 36 N CA -0.706 52.366 53.050 0.037 0.000 0.971 36 N CB 1.368 39.870 38.487 0.024 0.000 1.195 36 N HN 0.523 nan 8.380 nan 0.000 0.583 37 S N -0.336 115.388 115.700 0.039 0.000 2.546 37 S HA 0.299 4.769 4.470 -0.000 0.000 0.290 37 S C 1.351 175.965 174.600 0.024 0.000 1.290 37 S CA 0.606 58.827 58.200 0.034 0.000 1.069 37 S CB 0.261 63.477 63.200 0.027 0.000 0.846 37 S HN 0.835 nan 8.310 nan 0.000 0.495 38 G N 3.297 112.111 108.800 0.023 0.000 2.284 38 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.247 38 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.247 38 G C -0.307 174.601 174.900 0.014 0.000 1.012 38 G CA -0.014 45.096 45.100 0.016 0.000 0.618 38 G HN 0.664 nan 8.290 nan 0.000 0.521 39 D N 1.970 122.378 120.400 0.014 0.000 2.531 39 D HA 0.367 5.007 4.640 -0.000 0.000 0.239 39 D C 0.441 176.745 176.300 0.006 0.000 1.144 39 D CA 0.215 54.220 54.000 0.007 0.000 0.869 39 D CB 0.643 41.444 40.800 0.003 0.000 1.160 39 D HN 0.273 nan 8.370 nan 0.000 0.484 40 D N 2.449 122.851 120.400 0.002 0.000 2.401 40 D HA -0.055 4.584 4.640 -0.000 0.000 0.254 40 D C 1.036 177.335 176.300 -0.003 0.000 1.192 40 D CA -0.289 53.712 54.000 0.001 0.000 0.885 40 D CB 1.168 41.968 40.800 -0.001 0.000 1.147 40 D HN 0.035 nan 8.370 nan 0.000 0.478 41 V N 4.355 124.269 119.914 0.000 0.000 2.469 41 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 41 V C 2.406 178.493 176.094 -0.011 0.000 1.064 41 V CA 1.544 63.841 62.300 -0.005 0.000 1.066 41 V CB -0.500 31.325 31.823 0.004 0.000 0.667 41 V HN 0.662 nan 8.190 nan 0.000 0.461 42 Q N 0.483 120.278 119.800 -0.008 0.000 2.079 42 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 42 Q C 2.216 178.207 176.000 -0.014 0.000 0.974 42 Q CA 1.994 57.790 55.803 -0.011 0.000 0.840 42 Q CB -0.268 28.466 28.738 -0.008 0.000 0.898 42 Q HN 0.599 nan 8.270 nan 0.000 0.430 43 A N 0.755 123.568 122.820 -0.011 0.000 2.216 43 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 43 A C 1.925 179.499 177.584 -0.017 0.000 1.160 43 A CA 0.797 52.827 52.037 -0.012 0.000 0.725 43 A CB -0.411 18.584 19.000 -0.009 0.000 0.784 43 A HN 0.411 nan 8.150 nan 0.000 0.472 44 L N -0.490 120.720 121.223 -0.022 0.000 2.095 44 L HA 0.147 4.487 4.340 -0.000 0.000 0.204 44 L C 2.309 179.160 176.870 -0.031 0.000 1.080 44 L CA 2.159 56.981 54.840 -0.030 0.000 0.759 44 L CB -1.005 41.029 42.059 -0.042 0.000 0.914 44 L HN 0.240 nan 8.230 nan 0.000 0.439 45 G N -0.869 107.913 108.800 -0.031 0.000 2.432 45 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 45 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 45 G C 1.486 176.370 174.900 -0.027 0.000 1.135 45 G CA 0.565 45.645 45.100 -0.033 0.000 0.767 45 G HN 0.591 nan 8.290 nan 0.000 0.550 46 G N 0.112 108.899 108.800 -0.022 0.000 2.408 46 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 46 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 46 G C 1.777 176.667 174.900 -0.016 0.000 1.150 46 G CA 0.942 46.032 45.100 -0.018 0.000 0.776 46 G HN 0.513 nan 8.290 nan 0.000 0.542 47 Q N -0.371 119.419 119.800 -0.017 0.000 2.123 47 Q HA 0.123 4.463 4.340 -0.000 0.000 0.199 47 Q C 2.548 178.538 176.000 -0.016 0.000 0.966 47 Q CA 0.618 56.412 55.803 -0.015 0.000 0.845 47 Q CB -0.094 28.634 28.738 -0.016 0.000 0.907 47 Q HN 0.498 nan 8.270 nan 0.000 0.439 48 I N 0.665 121.223 120.570 -0.021 0.000 2.315 48 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 48 I C 2.424 178.529 176.117 -0.019 0.000 1.117 48 I CA 1.025 62.312 61.300 -0.022 0.000 1.404 48 I CB -0.179 37.802 38.000 -0.032 0.000 1.071 48 I HN 0.150 nan 8.210 nan 0.000 0.419 49 K N 0.624 121.011 120.400 -0.021 0.000 2.057 49 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 49 K C 2.068 178.661 176.600 -0.012 0.000 1.050 49 K CA 1.733 58.009 56.287 -0.018 0.000 0.935 49 K CB -0.001 32.488 32.500 -0.020 0.000 0.715 49 K HN 0.172 nan 8.250 nan 0.000 0.439 50 T N 0.698 115.245 114.554 -0.011 0.000 2.737 50 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 50 T C 1.836 176.533 174.700 -0.005 0.000 1.038 50 T CA 1.271 63.367 62.100 -0.007 0.000 1.144 50 T CB -0.311 68.553 68.868 -0.007 0.000 0.866 50 T HN 0.401 nan 8.240 nan 0.000 0.434 51 A N 1.290 124.107 122.820 -0.005 0.000 1.908 51 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 51 A C 2.291 179.875 177.584 0.000 0.000 1.181 51 A CA 1.359 53.395 52.037 -0.002 0.000 0.627 51 A CB -0.875 18.123 19.000 -0.003 0.000 0.818 51 A HN 0.532 nan 8.150 nan 0.000 0.445 52 I N -0.612 119.957 120.570 -0.002 0.000 2.208 52 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 52 I C 2.499 178.617 176.117 0.002 0.000 1.097 52 I CA 1.751 63.052 61.300 0.001 0.000 1.363 52 I CB -0.491 37.507 38.000 -0.003 0.000 1.051 52 I HN 0.462 nan 8.210 nan 0.000 0.413 53 E N 0.768 120.968 120.200 -0.001 0.000 2.110 53 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 53 E C 1.670 178.271 176.600 0.002 0.000 0.988 53 E CA 0.995 57.395 56.400 0.000 0.000 0.804 53 E CB -0.103 29.596 29.700 -0.002 0.000 0.745 53 E HN 0.471 nan 8.360 nan 0.000 0.458 54 N N 0.442 119.143 118.700 0.002 0.000 2.520 54 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 54 N C 1.404 176.917 175.510 0.005 0.000 1.068 54 N CA 1.081 54.133 53.050 0.003 0.000 0.911 54 N CB 0.591 39.079 38.487 0.002 0.000 0.961 54 N HN 0.193 nan 8.380 nan 0.000 0.446 55 V N -2.892 117.026 119.914 0.007 0.000 3.398 55 V HA 0.245 4.365 4.120 -0.000 0.000 0.298 55 V C 0.460 176.561 176.094 0.011 0.000 1.496 55 V CA -0.410 61.896 62.300 0.010 0.000 1.044 55 V CB -0.082 31.748 31.823 0.012 0.000 0.880 55 V HN -0.176 nan 8.190 nan 0.000 0.443 56 Q N 2.127 121.933 119.800 0.010 0.000 2.276 56 Q HA 0.258 4.598 4.340 -0.000 0.000 0.267 56 Q C 0.397 176.403 176.000 0.010 0.000 1.135 56 Q CA 0.984 56.794 55.803 0.011 0.000 0.910 56 Q CB 0.541 29.285 28.738 0.009 0.000 1.271 56 Q HN 0.736 nan 8.270 nan 0.000 0.417 57 Q N 2.844 122.651 119.800 0.012 0.000 2.110 57 Q HA 0.261 4.601 4.340 -0.000 0.000 0.232 57 Q C 0.469 176.475 176.000 0.010 0.000 0.810 57 Q CA 0.188 55.997 55.803 0.010 0.000 1.083 57 Q CB 0.751 29.494 28.738 0.009 0.000 1.193 57 Q HN 1.038 nan 8.270 nan 0.000 0.471 58 G N 1.256 110.064 108.800 0.012 0.000 2.168 58 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 58 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 58 G C 0.184 175.092 174.900 0.014 0.000 0.977 58 G CA 0.566 45.674 45.100 0.013 0.000 0.659 58 G HN 0.420 nan 8.290 nan 0.000 0.533 59 D N 0.585 120.993 120.400 0.014 0.000 2.501 59 D HA 0.450 5.090 4.640 -0.000 0.000 0.224 59 D C 1.203 177.511 176.300 0.012 0.000 1.202 59 D CA 0.949 54.955 54.000 0.011 0.000 0.829 59 D CB 0.517 41.321 40.800 0.008 0.000 1.023 59 D HN 1.514 nan 8.370 nan 0.000 0.499 60 G N 0.328 109.144 108.800 0.027 0.000 2.719 60 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 60 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 60 G C -0.903 174.024 174.900 0.045 0.000 1.201 60 G CA -0.870 44.257 45.100 0.045 0.000 0.768 60 G HN 0.086 nan 8.290 nan 0.000 0.629 61 V N 2.007 121.963 119.914 0.071 0.000 2.735 61 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 61 V C -0.188 175.960 176.094 0.090 0.000 1.061 61 V CA -0.840 61.496 62.300 0.061 0.000 0.913 61 V CB 1.793 33.644 31.823 0.046 0.000 1.005 61 V HN 1.170 nan 8.190 nan 0.000 0.428 62 L N 5.280 126.546 121.223 0.072 0.000 2.325 62 L HA 0.690 5.029 4.340 -0.000 0.000 0.281 62 L C -0.681 176.232 176.870 0.073 0.000 1.004 62 L CA -0.083 54.812 54.840 0.091 0.000 0.823 62 L CB 1.835 43.933 42.059 0.066 0.000 1.236 62 L HN 0.446 nan 8.230 nan 0.000 0.415 63 V N 6.597 126.559 119.914 0.080 0.000 2.311 63 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 63 V C 0.168 176.307 176.094 0.074 0.000 1.022 63 V CA -0.340 61.994 62.300 0.057 0.000 0.830 63 V CB 1.087 32.929 31.823 0.032 0.000 1.012 63 V HN 0.736 nan 8.190 nan 0.000 0.452 64 M N 6.469 126.108 119.600 0.065 0.000 2.080 64 M HA 0.534 5.014 4.480 -0.000 0.000 0.350 64 M C -0.385 175.957 176.300 0.070 0.000 1.173 64 M CA -0.550 54.793 55.300 0.072 0.000 1.052 64 M CB 1.384 34.019 32.600 0.058 0.000 1.577 64 M HN 0.540 nan 8.290 nan 0.000 0.455 65 V N -0.151 119.820 119.914 0.093 0.000 2.994 65 V HA 0.514 4.634 4.120 -0.000 0.000 0.318 65 V C 0.321 176.470 176.094 0.091 0.000 1.085 65 V CA -0.706 61.652 62.300 0.097 0.000 0.998 65 V CB 1.572 33.486 31.823 0.151 0.000 1.063 65 V HN 0.855 nan 8.190 nan 0.000 0.447 66 D N 2.011 122.468 120.400 0.095 0.000 2.084 66 D HA 0.005 4.645 4.640 -0.000 0.000 0.199 66 D C 0.418 176.766 176.300 0.081 0.000 0.981 66 D CA 0.985 55.041 54.000 0.095 0.000 0.841 66 D CB -0.147 40.734 40.800 0.135 0.000 0.997 66 D HN 0.384 nan 8.370 nan 0.000 0.454 67 L N 0.336 121.624 121.223 0.108 0.000 2.322 67 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 67 L C -0.818 176.049 176.870 -0.006 0.000 1.014 67 L CA -1.039 53.834 54.840 0.055 0.000 0.815 67 L CB 1.783 43.891 42.059 0.082 0.000 1.247 67 L HN 0.107 nan 8.230 nan 0.000 0.421 68 L N 3.761 124.905 121.223 -0.132 0.000 2.410 68 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 68 L C 0.848 177.527 176.870 -0.318 0.000 1.144 68 L CA 1.046 55.645 54.840 -0.402 0.000 0.863 68 L CB 0.466 42.304 42.059 -0.367 0.000 1.140 68 L HN 0.789 nan 8.230 nan 0.000 0.463 69 S N 1.640 117.102 115.700 -0.397 0.000 2.765 69 S HA -0.164 4.306 4.470 -0.000 0.000 0.266 69 S C 0.351 175.011 174.600 0.101 0.000 1.302 69 S CA 0.847 59.026 58.200 -0.035 0.000 1.274 69 S CB -1.936 61.226 63.200 -0.064 0.000 1.559 69 S HN 1.203 nan 8.310 nan 0.000 0.658 70 A N 0.817 123.717 122.820 0.133 0.000 2.242 70 A HA 0.830 5.150 4.320 -0.000 0.000 0.304 70 A C 1.377 179.072 177.584 0.185 0.000 1.100 70 A CA 0.449 52.595 52.037 0.181 0.000 0.860 70 A CB 0.238 19.405 19.000 0.277 0.000 1.168 70 A HN 0.377 nan 8.150 nan 0.000 0.503 71 S N 0.677 116.467 115.700 0.149 0.000 2.372 71 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 71 S C -0.763 173.838 174.600 0.001 0.000 1.044 71 S CA 2.425 60.657 58.200 0.053 0.000 1.050 71 S CB -1.342 61.867 63.200 0.014 0.000 0.901 71 S HN 0.658 nan 8.310 nan 0.000 0.447 72 P HA -0.123 nan 4.420 nan 0.000 0.215 72 P C 1.277 178.602 177.300 0.040 0.000 1.153 72 P CA 1.006 64.078 63.100 -0.047 0.000 0.853 72 P CB -0.064 31.583 31.700 -0.088 0.000 0.788 73 Y N 0.814 121.106 120.300 -0.013 0.000 2.114 73 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 73 Y C 2.018 177.915 175.900 -0.006 0.000 1.143 73 Y CA 1.673 59.773 58.100 0.000 0.000 1.135 73 Y CB -0.995 37.475 38.460 0.017 0.000 0.980 73 Y HN -0.137 nan 8.280 nan 0.000 0.499 74 N N 0.167 118.907 118.700 0.066 0.000 2.104 74 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 74 N C 1.698 177.141 175.510 -0.111 0.000 1.024 74 N CA 1.629 54.656 53.050 -0.039 0.000 0.853 74 N CB -0.469 38.058 38.487 0.066 0.000 1.008 74 N HN 0.501 nan 8.380 nan 0.000 0.424 75 Q N 0.699 120.456 119.800 -0.071 0.000 2.119 75 Q HA 0.053 4.393 4.340 -0.000 0.000 0.201 75 Q C 2.113 178.050 176.000 -0.106 0.000 0.972 75 Q CA 1.027 56.786 55.803 -0.073 0.000 0.847 75 Q CB -0.481 28.226 28.738 -0.051 0.000 0.903 75 Q HN 0.380 nan 8.270 nan 0.000 0.433 76 A N 0.559 123.297 122.820 -0.136 0.000 1.865 76 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 76 A C 2.456 179.927 177.584 -0.188 0.000 1.191 76 A CA 1.833 53.784 52.037 -0.144 0.000 0.623 76 A CB -0.908 18.006 19.000 -0.144 0.000 0.826 76 A HN 0.203 nan 8.150 nan 0.000 0.444 77 V N 0.188 119.917 119.914 -0.308 0.000 2.324 77 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 77 V C 2.590 178.583 176.094 -0.169 0.000 1.060 77 V CA 2.130 64.256 62.300 -0.290 0.000 1.042 77 V CB -0.875 30.704 31.823 -0.407 0.000 0.650 77 V HN 0.559 nan 8.190 nan 0.000 0.450 78 L N -0.654 120.487 121.223 -0.137 0.000 2.046 78 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 78 L C 2.498 179.324 176.870 -0.074 0.000 1.077 78 L CA 1.197 55.985 54.840 -0.087 0.000 0.747 78 L CB -0.592 41.428 42.059 -0.066 0.000 0.896 78 L HN 0.199 nan 8.230 nan 0.000 0.432 79 V N 0.295 120.164 119.914 -0.076 0.000 2.287 79 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 79 V C 2.333 178.391 176.094 -0.059 0.000 1.053 79 V CA 1.992 64.257 62.300 -0.059 0.000 1.027 79 V CB -0.342 31.448 31.823 -0.054 0.000 0.646 79 V HN 0.316 nan 8.190 nan 0.000 0.447 80 I N 0.547 121.072 120.570 -0.075 0.000 2.208 80 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 80 I C 2.189 178.266 176.117 -0.066 0.000 1.097 80 I CA 1.533 62.789 61.300 -0.073 0.000 1.363 80 I CB -0.560 37.381 38.000 -0.099 0.000 1.051 80 I HN 0.361 nan 8.210 nan 0.000 0.413 81 N N 0.480 119.138 118.700 -0.071 0.000 2.519 81 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 81 N C 1.639 177.123 175.510 -0.044 0.000 1.062 81 N CA 0.942 53.957 53.050 -0.058 0.000 0.910 81 N CB -0.136 38.316 38.487 -0.059 0.000 0.958 81 N HN 0.528 nan 8.380 nan 0.000 0.445 82 E N -0.076 120.099 120.200 -0.041 0.000 2.166 82 E HA 0.082 4.432 4.350 -0.000 0.000 0.192 82 E C 0.271 176.854 176.600 -0.027 0.000 0.967 82 E CA -0.115 56.267 56.400 -0.031 0.000 0.840 82 E CB 0.297 29.979 29.700 -0.030 0.000 0.795 82 E HN 0.167 nan 8.360 nan 0.000 0.470 83 L N 2.243 123.449 121.223 -0.029 0.000 2.489 83 L HA -0.018 4.322 4.340 -0.000 0.000 0.285 83 L C 0.778 177.636 176.870 -0.020 0.000 1.259 83 L CA -0.116 54.711 54.840 -0.023 0.000 0.828 83 L CB 0.020 42.065 42.059 -0.023 0.000 1.094 83 L HN 0.128 nan 8.230 nan 0.000 0.524 84 E N 1.528 121.719 120.200 -0.015 0.000 2.502 84 E HA -0.067 4.283 4.350 -0.000 0.000 0.261 84 E C -1.552 175.039 176.600 -0.014 0.000 0.974 84 E CA -1.076 55.316 56.400 -0.012 0.000 0.936 84 E CB 0.590 30.285 29.700 -0.008 0.000 0.926 84 E HN 0.328 nan 8.360 nan 0.000 0.459 85 P HA -0.220 nan 4.420 nan 0.000 0.216 85 P C 1.007 178.299 177.300 -0.013 0.000 1.153 85 P CA 2.196 65.285 63.100 -0.017 0.000 0.858 85 P CB 0.195 31.886 31.700 -0.015 0.000 0.789 86 A N -0.745 122.070 122.820 -0.007 0.000 1.917 86 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 86 A C 2.193 179.778 177.584 0.003 0.000 1.182 86 A CA 1.662 53.699 52.037 -0.001 0.000 0.633 86 A CB -1.686 17.314 19.000 0.001 0.000 0.819 86 A HN 0.139 nan 8.150 nan 0.000 0.448 87 L N -0.939 120.283 121.223 -0.000 0.000 2.056 87 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 87 L C 2.771 179.642 176.870 0.001 0.000 1.078 87 L CA 1.417 56.259 54.840 0.004 0.000 0.749 87 L CB -0.709 41.350 42.059 -0.000 0.000 0.901 87 L HN 0.484 nan 8.230 nan 0.000 0.433 88 Q N 0.293 120.083 119.800 -0.017 0.000 2.308 88 Q HA -0.241 4.099 4.340 -0.000 0.000 0.209 88 Q C 1.991 177.963 176.000 -0.046 0.000 0.985 88 Q CA 1.264 57.042 55.803 -0.041 0.000 0.881 88 Q CB -0.224 28.481 28.738 -0.056 0.000 0.917 88 Q HN 0.489 nan 8.270 nan 0.000 0.443 89 K N 0.791 121.185 120.400 -0.011 0.000 2.211 89 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 89 K C 1.149 177.811 176.600 0.104 0.000 1.050 89 K CA 0.875 57.173 56.287 0.017 0.000 0.945 89 K CB 0.132 32.652 32.500 0.032 0.000 0.732 89 K HN 0.022 nan 8.250 nan 0.000 0.451 90 K N 0.495 120.958 120.400 0.105 0.000 2.440 90 K HA 0.252 4.572 4.320 -0.000 0.000 0.206 90 K C -0.416 176.315 176.600 0.218 0.000 1.025 90 K CA -0.050 56.345 56.287 0.179 0.000 1.135 90 K CB 0.592 33.151 32.500 0.098 0.000 0.856 90 K HN 0.007 nan 8.250 nan 0.000 0.502 91 I N 1.269 121.933 120.570 0.158 0.000 2.389 91 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 91 I C -0.861 175.304 176.117 0.080 0.000 0.999 91 I CA -0.842 60.538 61.300 0.134 0.000 1.129 91 I CB 0.993 39.005 38.000 0.021 0.000 1.288 91 I HN -0.153 nan 8.210 nan 0.000 0.444 92 F N 5.213 125.158 119.950 -0.007 0.000 2.532 92 F HA 0.551 5.078 4.527 -0.000 0.000 0.321 92 F C -0.092 175.714 175.800 0.010 0.000 1.089 92 F CA -0.875 57.126 58.000 0.001 0.000 0.926 92 F CB 2.128 41.129 39.000 0.001 0.000 1.168 92 F HN -0.038 nan 8.300 nan 0.000 0.459 93 V N 4.151 124.148 119.914 0.139 0.000 2.378 93 V HA 0.573 4.693 4.120 -0.000 0.000 0.288 93 V C -0.663 175.538 176.094 0.178 0.000 1.016 93 V CA -0.858 61.517 62.300 0.125 0.000 0.840 93 V CB 1.515 33.373 31.823 0.058 0.000 0.994 93 V HN 0.583 nan 8.190 nan 0.000 0.431 94 V N 2.537 122.546 119.914 0.160 0.000 2.581 94 V HA 0.972 5.092 4.120 -0.000 0.000 0.303 94 V C 0.071 176.241 176.094 0.127 0.000 1.041 94 V CA -0.418 61.965 62.300 0.139 0.000 0.907 94 V CB 1.686 33.574 31.823 0.108 0.000 0.994 94 V HN 0.874 nan 8.190 nan 0.000 0.442 95 S N 1.490 117.245 115.700 0.093 0.000 2.689 95 S HA 0.839 5.309 4.470 -0.000 0.000 0.306 95 S C 0.869 175.488 174.600 0.032 0.000 1.104 95 S CA -0.120 58.116 58.200 0.060 0.000 0.973 95 S CB 1.191 64.382 63.200 -0.015 0.000 1.121 95 S HN 2.741 nan 8.310 nan 0.000 0.523 96 G N 1.104 109.919 108.800 0.025 0.000 2.198 96 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 96 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 96 G C 0.249 175.167 174.900 0.030 0.000 1.025 96 G CA 0.423 45.535 45.100 0.020 0.000 0.769 96 G HN 1.815 nan 8.290 nan 0.000 0.507 97 T N -0.843 113.735 114.554 0.041 0.000 2.934 97 T HA 0.442 4.792 4.350 -0.000 0.000 0.306 97 T C 0.528 175.248 174.700 0.034 0.000 1.042 97 T CA 0.628 62.753 62.100 0.041 0.000 1.145 97 T CB 1.019 69.916 68.868 0.048 0.000 0.982 97 T HN 1.095 nan 8.240 nan 0.000 0.544 98 N N 2.710 121.428 118.700 0.030 0.000 2.701 98 N HA 0.383 5.123 4.740 -0.000 0.000 0.290 98 N C 0.597 176.120 175.510 0.022 0.000 1.338 98 N CA -1.265 51.800 53.050 0.024 0.000 0.799 98 N CB 0.271 38.770 38.487 0.020 0.000 1.491 98 N HN 0.402 nan 8.380 nan 0.000 0.540 99 L N -0.042 121.190 121.223 0.016 0.000 2.012 99 L HA 0.088 4.428 4.340 -0.000 0.000 0.210 99 L C -1.080 175.798 176.870 0.012 0.000 1.073 99 L CA 2.113 56.960 54.840 0.013 0.000 0.748 99 L CB -1.658 40.405 42.059 0.007 0.000 0.891 99 L HN 0.589 nan 8.230 nan 0.000 0.431 100 P HA -0.185 nan 4.420 nan 0.000 0.215 100 P C 1.994 179.305 177.300 0.018 0.000 1.157 100 P CA 1.861 64.968 63.100 0.011 0.000 0.874 100 P CB -0.069 31.639 31.700 0.013 0.000 0.790 101 M N -1.516 118.099 119.600 0.026 0.000 2.117 101 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 101 M C 1.975 178.297 176.300 0.037 0.000 1.065 101 M CA 1.504 56.827 55.300 0.037 0.000 1.114 101 M CB -0.906 31.718 32.600 0.040 0.000 1.361 101 M HN -0.214 nan 8.290 nan 0.000 0.408 102 V N 0.539 120.470 119.914 0.029 0.000 2.358 102 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 102 V C 2.222 178.327 176.094 0.018 0.000 1.047 102 V CA 1.552 63.868 62.300 0.026 0.000 1.035 102 V CB -0.585 31.251 31.823 0.022 0.000 0.658 102 V HN 0.471 nan 8.190 nan 0.000 0.452 103 L N -0.209 121.020 121.223 0.009 0.000 2.141 103 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 103 L C 2.580 179.440 176.870 -0.015 0.000 1.094 103 L CA 1.458 56.295 54.840 -0.005 0.000 0.763 103 L CB -0.488 41.566 42.059 -0.010 0.000 0.908 103 L HN 0.374 nan 8.230 nan 0.000 0.437 104 E N 0.669 120.869 120.200 -0.000 0.000 2.106 104 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 104 E C 2.144 178.762 176.600 0.031 0.000 0.984 104 E CA 1.390 57.787 56.400 -0.005 0.000 0.806 104 E CB -0.030 29.700 29.700 0.049 0.000 0.750 104 E HN 0.349 nan 8.360 nan 0.000 0.458 105 A N 0.537 123.396 122.820 0.064 0.000 1.877 105 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 105 A C 2.326 179.942 177.584 0.053 0.000 1.186 105 A CA 1.541 53.630 52.037 0.086 0.000 0.620 105 A CB -0.745 18.292 19.000 0.061 0.000 0.822 105 A HN 0.345 nan 8.150 nan 0.000 0.443 106 I N 0.244 120.825 120.570 0.017 0.000 2.264 106 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 106 I C 2.513 178.617 176.117 -0.021 0.000 1.111 106 I CA 1.550 62.852 61.300 0.002 0.000 1.382 106 I CB -0.477 37.520 38.000 -0.006 0.000 1.060 106 I HN 0.546 nan 8.210 nan 0.000 0.418 107 N N 0.432 119.091 118.700 -0.068 0.000 2.120 107 N HA -0.237 4.503 4.740 -0.000 0.000 0.188 107 N C 1.951 177.361 175.510 -0.168 0.000 1.024 107 N CA 1.392 54.356 53.050 -0.143 0.000 0.852 107 N CB -0.058 38.291 38.487 -0.230 0.000 1.003 107 N HN 0.439 nan 8.380 nan 0.000 0.424 108 H N 0.633 119.693 119.070 -0.017 0.000 2.462 108 H HA -0.046 4.510 4.556 -0.000 0.000 0.292 108 H C 1.961 177.276 175.328 -0.022 0.000 1.049 108 H CA 0.723 56.757 56.048 -0.024 0.000 1.334 108 H CB -0.000 29.741 29.762 -0.035 0.000 1.404 108 H HN 0.511 nan 8.280 nan 0.000 0.544 109 Q N 0.356 120.208 119.800 0.087 0.000 2.124 109 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 109 Q C 1.765 177.782 176.000 0.027 0.000 0.977 109 Q CA 1.010 56.842 55.803 0.047 0.000 0.850 109 Q CB 0.148 28.904 28.738 0.031 0.000 0.901 109 Q HN 0.181 nan 8.270 nan 0.000 0.429 110 L N 0.245 121.475 121.223 0.011 0.000 2.072 110 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 110 L C 2.136 179.008 176.870 0.004 0.000 1.079 110 L CA 1.375 56.214 54.840 -0.001 0.000 0.752 110 L CB -0.619 41.429 42.059 -0.019 0.000 0.906 110 L HN 0.288 nan 8.230 nan 0.000 0.436 111 L N -0.760 120.468 121.223 0.008 0.000 2.376 111 L HA 0.033 4.372 4.340 -0.000 0.000 0.219 111 L C 1.457 178.348 176.870 0.036 0.000 1.133 111 L CA 0.727 55.580 54.840 0.022 0.000 0.816 111 L CB -0.770 41.310 42.059 0.035 0.000 0.933 111 L HN 0.545 nan 8.230 nan 0.000 0.449 112 G N 0.339 109.164 108.800 0.041 0.000 2.176 112 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 112 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 112 G C 0.316 175.231 174.900 0.025 0.000 1.024 112 G CA 0.353 45.470 45.100 0.027 0.000 0.755 112 G HN 0.287 nan 8.290 nan 0.000 0.507 113 T N 1.815 116.403 114.554 0.055 0.000 2.940 113 T HA 0.381 4.731 4.350 -0.000 0.000 0.309 113 T C -1.641 173.021 174.700 -0.062 0.000 1.056 113 T CA -0.029 62.081 62.100 0.017 0.000 1.137 113 T CB 0.931 69.836 68.868 0.061 0.000 0.976 113 T HN 0.151 nan 8.240 nan 0.000 0.547 114 P HA 0.122 nan 4.420 nan 0.000 0.268 114 P C 0.999 178.177 177.300 -0.204 0.000 1.204 114 P CA -0.329 62.705 63.100 -0.109 0.000 0.768 114 P CB 0.363 32.010 31.700 -0.089 0.000 0.842 115 I N 4.236 124.679 120.570 -0.212 0.000 2.236 115 I HA -0.335 3.835 4.170 -0.000 0.000 0.249 115 I C 1.841 177.527 176.117 -0.718 0.000 1.102 115 I CA 2.138 63.219 61.300 -0.365 0.000 1.365 115 I CB -0.609 37.242 38.000 -0.248 0.000 1.051 115 I HN 0.422 nan 8.210 nan 0.000 0.420 116 A N -0.654 121.790 122.820 -0.626 0.000 1.930 116 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 116 A C 2.389 179.729 177.584 -0.407 0.000 1.175 116 A CA 1.728 53.362 52.037 -0.672 0.000 0.627 116 A CB -0.726 18.152 19.000 -0.203 0.000 0.815 116 A HN 0.623 nan 8.150 nan 0.000 0.443 117 E N -0.197 119.819 120.200 -0.307 0.000 2.107 117 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 117 E C 2.130 178.517 176.600 -0.355 0.000 0.982 117 E CA 0.777 57.030 56.400 -0.245 0.000 0.809 117 E CB -0.197 29.393 29.700 -0.184 0.000 0.756 117 E HN 0.518 nan 8.360 nan 0.000 0.459 118 A N 1.410 123.934 122.820 -0.493 0.000 1.902 118 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 118 A C 2.409 179.766 177.584 -0.379 0.000 1.181 118 A CA 1.749 53.366 52.037 -0.701 0.000 0.623 118 A CB -0.815 17.839 19.000 -0.577 0.000 0.818 118 A HN 0.402 nan 8.150 nan 0.000 0.443 119 A N -0.537 122.080 122.820 -0.339 0.000 1.873 119 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 119 A C 2.148 179.683 177.584 -0.081 0.000 1.193 119 A CA 1.874 53.803 52.037 -0.180 0.000 0.629 119 A CB -0.739 18.130 19.000 -0.220 0.000 0.826 119 A HN 0.663 nan 8.150 nan 0.000 0.447 120 Q N -0.879 118.863 119.800 -0.098 0.000 2.096 120 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 120 Q C 2.473 178.460 176.000 -0.022 0.000 0.982 120 Q CA 1.436 57.218 55.803 -0.035 0.000 0.850 120 Q CB -0.414 28.302 28.738 -0.036 0.000 0.901 120 Q HN 0.700 nan 8.270 nan 0.000 0.422 121 A N 0.939 123.729 122.820 -0.050 0.000 1.902 121 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 121 A C 2.046 179.668 177.584 0.064 0.000 1.181 121 A CA 1.190 53.243 52.037 0.025 0.000 0.623 121 A CB -0.644 18.403 19.000 0.078 0.000 0.818 121 A HN 0.299 nan 8.150 nan 0.000 0.443 122 I N -0.701 119.897 120.570 0.046 0.000 2.179 122 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 122 I C 2.367 178.513 176.117 0.048 0.000 1.088 122 I CA 1.168 62.508 61.300 0.066 0.000 1.357 122 I CB -0.308 37.726 38.000 0.056 0.000 1.051 122 I HN 0.156 nan 8.210 nan 0.000 0.409 123 V N 0.909 120.845 119.914 0.037 0.000 2.392 123 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 123 V C 2.619 178.733 176.094 0.032 0.000 1.059 123 V CA 2.069 64.391 62.300 0.037 0.000 1.051 123 V CB -0.850 30.996 31.823 0.039 0.000 0.658 123 V HN 0.514 nan 8.190 nan 0.000 0.455 124 A N -0.802 122.036 122.820 0.030 0.000 1.929 124 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 124 A C 2.141 179.742 177.584 0.029 0.000 1.176 124 A CA 1.821 53.874 52.037 0.028 0.000 0.628 124 A CB -0.453 18.562 19.000 0.026 0.000 0.816 124 A HN 0.524 nan 8.150 nan 0.000 0.444 125 Q N 0.115 119.936 119.800 0.035 0.000 2.119 125 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 125 Q C 1.918 177.934 176.000 0.027 0.000 0.972 125 Q CA 2.017 57.839 55.803 0.032 0.000 0.847 125 Q CB -1.001 27.760 28.738 0.038 0.000 0.903 125 Q HN 0.481 nan 8.270 nan 0.000 0.433 126 G N 0.505 109.323 108.800 0.030 0.000 2.446 126 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 126 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 126 G C 1.319 176.233 174.900 0.023 0.000 1.168 126 G CA 1.042 46.158 45.100 0.027 0.000 0.771 126 G HN 0.388 nan 8.290 nan 0.000 0.551 127 K N 0.146 120.560 120.400 0.022 0.000 2.025 127 K HA -0.033 4.287 4.320 -0.000 0.000 0.207 127 K C 2.389 179.001 176.600 0.020 0.000 1.049 127 K CA 1.004 57.303 56.287 0.019 0.000 0.933 127 K CB -0.197 32.314 32.500 0.018 0.000 0.714 127 K HN 0.308 nan 8.250 nan 0.000 0.438 128 E N 1.428 121.640 120.200 0.020 0.000 2.118 128 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 128 E C 1.664 178.276 176.600 0.021 0.000 0.992 128 E CA 1.880 58.292 56.400 0.020 0.000 0.804 128 E CB -0.001 29.711 29.700 0.020 0.000 0.741 128 E HN 0.292 nan 8.360 nan 0.000 0.458 129 S N -0.180 115.532 115.700 0.020 0.000 2.555 129 S HA 0.018 4.488 4.470 -0.000 0.000 0.230 129 S C 0.936 175.548 174.600 0.021 0.000 0.978 129 S CA 0.099 58.310 58.200 0.019 0.000 0.934 129 S CB 0.019 63.228 63.200 0.016 0.000 0.766 129 S HN 0.032 nan 8.310 nan 0.000 0.533 130 V N 3.584 123.511 119.914 0.022 0.000 2.368 130 V HA 0.453 4.573 4.120 -0.000 0.000 0.266 130 V C -0.078 176.033 176.094 0.028 0.000 1.045 130 V CA -0.380 61.934 62.300 0.023 0.000 0.899 130 V CB 0.072 31.906 31.823 0.019 0.000 1.006 130 V HN 0.691 nan 8.190 nan 0.000 0.470 131 Q N 4.174 123.996 119.800 0.037 0.000 2.702 131 Q HA 0.835 5.175 4.340 -0.000 0.000 0.289 131 Q C -1.242 174.798 176.000 0.066 0.000 0.923 131 Q CA -1.039 54.792 55.803 0.047 0.000 0.787 131 Q CB 2.136 30.906 28.738 0.052 0.000 1.476 131 Q HN 0.645 nan 8.270 nan 0.000 0.402 132 A N 0.371 123.235 122.820 0.074 0.000 2.354 132 A HA 0.874 5.194 4.320 -0.000 0.000 0.321 132 A C -2.014 175.670 177.584 0.167 0.000 1.125 132 A CA -0.555 51.542 52.037 0.101 0.000 0.799 132 A CB 1.251 20.282 19.000 0.053 0.000 1.293 132 A HN 0.717 nan 8.150 nan 0.000 0.452 133 W N 1.514 122.806 121.300 -0.014 0.000 3.138 133 W HA 0.579 5.239 4.660 -0.000 0.000 0.331 133 W C -1.637 174.868 176.519 -0.023 0.000 1.166 133 W CA -0.216 57.118 57.345 -0.018 0.000 1.212 133 W CB 1.676 31.127 29.460 -0.016 0.000 1.399 133 W HN 0.870 nan 8.180 nan 0.000 0.514 134 D N 4.363 124.207 120.400 -0.927 0.000 2.655 134 D HA 0.063 4.702 4.640 -0.000 0.000 0.229 134 D C 0.215 175.661 176.300 -1.422 0.000 1.229 134 D CA -0.617 52.864 54.000 -0.866 0.000 0.807 134 D CB 1.493 42.074 40.800 -0.365 0.000 1.514 134 D HN 0.417 nan 8.370 nan 0.000 0.444 135 I N 2.108 122.153 120.570 -0.876 0.000 2.367 135 I HA -0.321 3.849 4.170 -0.000 0.000 0.256 135 I C 2.381 178.206 176.117 -0.487 0.000 1.132 135 I CA 2.370 63.341 61.300 -0.549 0.000 1.397 135 I CB -0.427 37.460 38.000 -0.189 0.000 1.074 135 I HN 0.580 nan 8.210 nan 0.000 0.435 136 S N -0.365 115.057 115.700 -0.463 0.000 2.419 136 S HA -0.256 4.214 4.470 -0.000 0.000 0.235 136 S C 1.912 176.256 174.600 -0.426 0.000 1.019 136 S CA 1.528 59.509 58.200 -0.365 0.000 0.982 136 S CB -0.689 62.343 63.200 -0.281 0.000 0.789 136 S HN 0.536 nan 8.310 nan 0.000 0.490 137 M N 0.712 119.987 119.600 -0.542 0.000 2.659 137 M HA 0.105 4.585 4.480 -0.000 0.000 0.243 137 M C 1.681 177.771 176.300 -0.349 0.000 1.111 137 M CA 0.862 55.909 55.300 -0.421 0.000 1.070 137 M CB -0.036 32.285 32.600 -0.466 0.000 1.525 137 M HN 0.332 nan 8.290 nan 0.000 0.517 138 T N -1.415 112.897 114.554 -0.402 0.000 2.959 138 T HA 0.190 4.540 4.350 -0.000 0.000 0.254 138 T C 0.394 174.759 174.700 -0.558 0.000 1.003 138 T CA 0.044 61.960 62.100 -0.308 0.000 0.950 138 T CB 0.450 69.308 68.868 -0.016 0.000 1.090 138 T HN 0.095 nan 8.240 nan 0.000 0.503 139 S N 1.776 117.132 115.700 -0.573 0.000 2.513 139 S HA 0.661 5.131 4.470 -0.000 0.000 0.276 139 S C -0.995 173.216 174.600 -0.649 0.000 1.254 139 S CA -0.379 57.544 58.200 -0.461 0.000 1.053 139 S CB 0.340 63.386 63.200 -0.256 0.000 0.958 139 S HN 0.212 nan 8.310 nan 0.000 0.491 140 F N 0.000 119.941 119.950 -0.015 0.000 2.286 140 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 140 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 140 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574