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 2jhe_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRLEVFCEDR LGLTRELLDL LVLRGIDLRG IEIDPIGRIY LNFAELEFES DATA SEQUENCE FSSLMAEIRR IAGVTDVRTV PWMPSEREHL ALSALLEALP EPVLSVDMKS DATA SEQUENCE KVDMANPASC QLFGQKLDRL RNHTAAQLIN GFNFLRWLES EPQDSHNEHV DATA SEQUENCE VINGQNFLME ITPVYLQDEN DQHVLTXAVV MLRSTIRM 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 0.000 176.187 176.300 -0.189 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 R N 2.550 122.960 120.500 -0.150 0.000 2.534 2 R HA 0.848 5.188 4.340 -0.000 0.000 0.301 2 R C -1.736 174.519 176.300 -0.075 0.000 0.961 2 R CA -0.254 55.744 56.100 -0.170 0.000 0.871 2 R CB 1.904 32.166 30.300 -0.064 0.000 1.170 2 R HN 0.767 nan 8.270 nan 0.000 0.446 3 L N 1.261 122.413 121.223 -0.118 0.000 2.334 3 L HA 0.551 4.891 4.340 -0.000 0.000 0.273 3 L C -0.151 176.727 176.870 0.014 0.000 1.013 3 L CA -0.701 54.168 54.840 0.048 0.000 0.816 3 L CB 2.123 44.255 42.059 0.123 0.000 1.278 3 L HN 0.537 nan 8.230 nan 0.000 0.431 4 E N 1.810 122.013 120.200 0.004 0.000 2.145 4 E HA 0.383 4.733 4.350 -0.000 0.000 0.262 4 E C -1.616 174.881 176.600 -0.171 0.000 0.883 4 E CA -0.613 55.642 56.400 -0.242 0.000 0.748 4 E CB 1.829 31.389 29.700 -0.233 0.000 1.140 4 E HN 0.294 nan 8.360 nan 0.000 0.417 5 V N 5.925 125.684 119.914 -0.258 0.000 2.348 5 V HA 0.266 4.386 4.120 -0.000 0.000 0.270 5 V C -0.327 175.656 176.094 -0.185 0.000 1.037 5 V CA -0.491 61.750 62.300 -0.098 0.000 0.872 5 V CB -0.031 31.754 31.823 -0.062 0.000 1.002 5 V HN 0.569 nan 8.190 nan 0.000 0.464 6 F N 4.649 124.542 119.950 -0.095 0.000 2.427 6 F HA 0.560 5.087 4.527 0.000 0.000 0.352 6 F C 0.782 176.550 175.800 -0.054 0.000 1.100 6 F CA -0.193 57.762 58.000 -0.075 0.000 1.191 6 F CB 0.801 39.773 39.000 -0.048 0.000 1.128 6 F HN 0.655 nan 8.300 nan 0.000 0.533 7 C N 0.482 119.836 119.300 0.090 0.000 3.241 7 C HA 0.645 5.105 4.460 -0.000 0.000 0.312 7 C C -0.592 174.424 174.990 0.044 0.000 1.350 7 C CA -1.446 57.605 59.018 0.056 0.000 1.415 7 C CB 1.107 28.857 27.740 0.016 0.000 1.770 7 C HN 0.803 nan 8.230 nan 0.000 0.466 8 E N 0.425 120.645 120.200 0.032 0.000 2.390 8 E HA 0.244 4.594 4.350 -0.000 0.000 0.261 8 E C -0.743 175.865 176.600 0.014 0.000 1.076 8 E CA -0.127 56.287 56.400 0.024 0.000 0.905 8 E CB 0.501 30.212 29.700 0.018 0.000 0.984 8 E HN 0.654 nan 8.360 nan 0.000 0.427 9 D N 1.880 122.287 120.400 0.012 0.000 2.357 9 D HA 0.027 4.667 4.640 -0.000 0.000 0.265 9 D C -0.811 175.493 176.300 0.007 0.000 1.334 9 D CA 0.205 54.209 54.000 0.008 0.000 0.984 9 D CB -0.055 40.750 40.800 0.008 0.000 1.077 9 D HN 0.337 nan 8.370 nan 0.000 0.514 10 R N 2.549 123.052 120.500 0.005 0.000 2.604 10 R HA 0.460 4.800 4.340 -0.000 0.000 0.281 10 R C -1.005 175.297 176.300 0.003 0.000 1.020 10 R CA -0.887 55.216 56.100 0.004 0.000 0.899 10 R CB 0.669 30.971 30.300 0.005 0.000 1.205 10 R HN 0.110 nan 8.270 nan 0.000 0.450 11 L N 2.948 124.173 121.223 0.003 0.000 2.483 11 L HA 0.282 4.622 4.340 -0.000 0.000 0.276 11 L C 1.332 178.203 176.870 0.003 0.000 1.213 11 L CA 1.227 56.069 54.840 0.003 0.000 0.843 11 L CB 0.722 42.783 42.059 0.003 0.000 1.107 11 L HN 1.167 nan 8.230 nan 0.000 0.487 12 G N 1.820 110.621 108.800 0.003 0.000 2.268 12 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.240 12 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.240 12 G C 0.739 175.641 174.900 0.003 0.000 1.010 12 G CA 0.478 45.580 45.100 0.003 0.000 0.618 12 G HN 0.604 nan 8.290 nan 0.000 0.516 13 L N 0.770 121.994 121.223 0.002 0.000 1.989 13 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 13 L C 2.994 179.866 176.870 0.003 0.000 1.071 13 L CA 2.983 57.824 54.840 0.002 0.000 0.749 13 L CB -0.478 41.581 42.059 0.001 0.000 0.890 13 L HN 0.338 nan 8.230 nan 0.000 0.431 14 T N -0.861 113.695 114.554 0.003 0.000 2.746 14 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 14 T C 1.939 176.645 174.700 0.011 0.000 1.039 14 T CA 1.640 63.744 62.100 0.007 0.000 1.142 14 T CB -0.249 68.623 68.868 0.007 0.000 0.866 14 T HN 0.329 nan 8.240 nan 0.000 0.444 15 R N 0.899 121.405 120.500 0.009 0.000 2.075 15 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 15 R C 2.421 178.726 176.300 0.008 0.000 1.126 15 R CA 1.687 57.792 56.100 0.009 0.000 0.963 15 R CB -0.168 30.136 30.300 0.007 0.000 0.858 15 R HN 0.497 nan 8.270 nan 0.000 0.435 16 E N 0.545 120.748 120.200 0.005 0.000 2.077 16 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 16 E C 2.107 178.709 176.600 0.004 0.000 0.989 16 E CA 1.029 57.431 56.400 0.003 0.000 0.800 16 E CB -0.101 29.599 29.700 0.001 0.000 0.746 16 E HN 0.370 nan 8.360 nan 0.000 0.452 17 L N 0.743 121.972 121.223 0.009 0.000 1.990 17 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 17 L C 2.483 179.366 176.870 0.022 0.000 1.072 17 L CA 1.461 56.311 54.840 0.017 0.000 0.755 17 L CB -0.344 41.729 42.059 0.023 0.000 0.889 17 L HN 0.365 nan 8.230 nan 0.000 0.432 18 L N -0.761 120.476 121.223 0.023 0.000 2.046 18 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 18 L C 2.297 179.176 176.870 0.014 0.000 1.077 18 L CA 1.335 56.191 54.840 0.026 0.000 0.747 18 L CB -0.720 41.355 42.059 0.025 0.000 0.896 18 L HN 0.326 nan 8.230 nan 0.000 0.432 19 D N 0.081 120.485 120.400 0.007 0.000 2.144 19 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 19 D C 2.086 178.382 176.300 -0.006 0.000 0.984 19 D CA 1.058 55.058 54.000 0.000 0.000 0.834 19 D CB -0.073 40.727 40.800 -0.001 0.000 0.955 19 D HN 0.179 nan 8.370 nan 0.000 0.465 20 L N 0.934 122.153 121.223 -0.007 0.000 1.989 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 20 L C 2.243 179.095 176.870 -0.029 0.000 1.071 20 L CA 1.500 56.330 54.840 -0.018 0.000 0.749 20 L CB -0.656 41.392 42.059 -0.017 0.000 0.890 20 L HN -0.025 nan 8.230 nan 0.000 0.431 21 L N -1.466 119.743 121.223 -0.022 0.000 2.079 21 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 21 L C 2.459 179.305 176.870 -0.039 0.000 1.081 21 L CA 1.167 55.981 54.840 -0.043 0.000 0.752 21 L CB -0.960 41.095 42.059 -0.007 0.000 0.896 21 L HN 0.179 nan 8.230 nan 0.000 0.433 22 V N 0.186 120.090 119.914 -0.017 0.000 2.233 22 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 22 V C 2.455 178.536 176.094 -0.022 0.000 1.050 22 V CA 2.007 64.298 62.300 -0.015 0.000 1.010 22 V CB -0.499 31.321 31.823 -0.005 0.000 0.637 22 V HN 0.342 nan 8.190 nan 0.000 0.444 23 L N 0.337 121.546 121.223 -0.023 0.000 2.081 23 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 23 L C 2.421 179.271 176.870 -0.033 0.000 1.080 23 L CA 1.959 56.784 54.840 -0.024 0.000 0.754 23 L CB -0.520 41.525 42.059 -0.023 0.000 0.893 23 L HN 0.207 nan 8.230 nan 0.000 0.433 24 R N -0.390 120.082 120.500 -0.046 0.000 2.310 24 R HA 0.194 4.534 4.340 -0.000 0.000 0.202 24 R C 1.191 177.453 176.300 -0.063 0.000 0.933 24 R CA 0.628 56.693 56.100 -0.059 0.000 1.054 24 R CB -0.244 30.007 30.300 -0.082 0.000 0.985 24 R HN 0.558 nan 8.270 nan 0.000 0.489 25 G N 2.143 110.912 108.800 -0.051 0.000 2.198 25 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 25 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 25 G C 0.133 174.996 174.900 -0.062 0.000 1.025 25 G CA -0.016 45.057 45.100 -0.044 0.000 0.769 25 G HN 0.228 nan 8.290 nan 0.000 0.507 26 I N 0.655 121.165 120.570 -0.101 0.000 2.648 26 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 26 I C 0.753 176.827 176.117 -0.072 0.000 1.153 26 I CA -0.018 61.183 61.300 -0.164 0.000 1.426 26 I CB 0.778 38.565 38.000 -0.354 0.000 1.381 26 I HN 0.094 nan 8.210 nan 0.000 0.571 27 D N 7.015 127.395 120.400 -0.034 0.000 2.508 27 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 27 D C -0.764 175.626 176.300 0.150 0.000 1.171 27 D CA -0.390 53.641 54.000 0.052 0.000 1.006 27 D CB -0.022 40.814 40.800 0.061 0.000 1.073 27 D HN 0.205 nan 8.370 nan 0.000 0.513 28 L N 3.853 125.166 121.223 0.150 0.000 2.290 28 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 28 L C 0.961 177.919 176.870 0.148 0.000 1.078 28 L CA 0.017 54.998 54.840 0.235 0.000 0.815 28 L CB 0.915 43.093 42.059 0.199 0.000 1.162 28 L HN 0.113 nan 8.230 nan 0.000 0.435 29 R N 3.682 124.265 120.500 0.138 0.000 2.344 29 R HA 0.489 4.829 4.340 -0.000 0.000 0.209 29 R C 0.166 176.504 176.300 0.063 0.000 0.886 29 R CA 0.368 56.519 56.100 0.083 0.000 1.040 29 R CB 0.761 31.103 30.300 0.070 0.000 1.114 29 R HN 0.742 nan 8.270 nan 0.000 0.547 30 G N 0.695 109.536 108.800 0.067 0.000 2.732 30 G HA2 0.541 4.501 3.960 -0.000 0.000 0.296 30 G HA3 0.541 4.501 3.960 -0.000 0.000 0.296 30 G C -1.743 173.191 174.900 0.057 0.000 1.448 30 G CA -0.479 44.650 45.100 0.048 0.000 0.911 30 G HN 0.045 nan 8.290 nan 0.000 0.528 31 I N -0.019 120.585 120.570 0.056 0.000 2.607 31 I HA 0.707 4.877 4.170 -0.000 0.000 0.290 31 I C -1.268 174.890 176.117 0.068 0.000 1.129 31 I CA -0.705 60.634 61.300 0.066 0.000 1.042 31 I CB 2.226 40.265 38.000 0.065 0.000 1.242 31 I HN 0.547 nan 8.210 nan 0.000 0.421 32 E N 6.351 126.615 120.200 0.107 0.000 2.293 32 E HA 0.521 4.871 4.350 -0.000 0.000 0.270 32 E C -1.566 175.125 176.600 0.151 0.000 0.879 32 E CA -0.825 55.644 56.400 0.114 0.000 0.756 32 E CB 2.921 32.680 29.700 0.098 0.000 1.208 32 E HN 0.414 nan 8.360 nan 0.000 0.428 33 I N 2.172 122.800 120.570 0.097 0.000 2.362 33 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 33 I C -0.374 175.790 176.117 0.078 0.000 0.994 33 I CA -0.507 60.831 61.300 0.064 0.000 1.158 33 I CB 1.250 39.264 38.000 0.025 0.000 1.315 33 I HN 0.342 nan 8.210 nan 0.000 0.451 34 D N 8.326 128.777 120.400 0.085 0.000 2.277 34 D HA 0.256 4.896 4.640 -0.000 0.000 0.249 34 D C -1.746 174.565 176.300 0.018 0.000 1.134 34 D CA -1.872 52.172 54.000 0.075 0.000 0.863 34 D CB 2.160 43.039 40.800 0.131 0.000 1.143 34 D HN 0.182 nan 8.370 nan 0.000 0.458 35 P HA -0.146 nan 4.420 nan 0.000 0.216 35 P C 1.644 178.947 177.300 0.006 0.000 1.153 35 P CA 1.275 64.382 63.100 0.011 0.000 0.858 35 P CB -0.149 31.559 31.700 0.014 0.000 0.789 36 I N -1.420 119.156 120.570 0.010 0.000 2.953 36 I HA 0.134 4.304 4.170 -0.000 0.000 0.271 36 I C 1.471 177.590 176.117 0.003 0.000 1.286 36 I CA 1.552 62.859 61.300 0.012 0.000 1.449 36 I CB -1.850 36.164 38.000 0.023 0.000 1.086 36 I HN 0.254 nan 8.210 nan 0.000 0.483 37 G N 0.137 108.922 108.800 -0.025 0.000 2.247 37 G HA2 0.024 3.984 3.960 -0.000 0.000 0.111 37 G HA3 0.024 3.984 3.960 -0.000 0.000 0.111 37 G C -0.196 174.628 174.900 -0.126 0.000 1.045 37 G CA -0.111 44.967 45.100 -0.037 0.000 0.715 37 G HN 0.867 nan 8.290 nan 0.000 0.485 38 R N -0.138 120.242 120.500 -0.199 0.000 2.574 38 R HA 0.665 5.005 4.340 -0.000 0.000 0.288 38 R C -0.605 175.466 176.300 -0.381 0.000 1.004 38 R CA -0.797 55.049 56.100 -0.423 0.000 0.895 38 R CB 1.928 31.859 30.300 -0.614 0.000 1.191 38 R HN 0.230 nan 8.270 nan 0.000 0.444 39 I N 2.734 123.044 120.570 -0.432 0.000 2.441 39 I HA 0.389 4.558 4.170 -0.000 0.000 0.295 39 I C -0.738 175.074 176.117 -0.508 0.000 0.994 39 I CA -1.040 60.074 61.300 -0.309 0.000 1.144 39 I CB 1.193 39.110 38.000 -0.138 0.000 1.314 39 I HN 0.389 nan 8.210 nan 0.000 0.445 40 Y N 5.866 126.123 120.300 -0.072 0.000 2.377 40 Y HA 0.603 5.153 4.550 -0.000 0.000 0.339 40 Y C -0.322 175.532 175.900 -0.075 0.000 1.011 40 Y CA -0.707 57.343 58.100 -0.082 0.000 1.093 40 Y CB 1.506 39.916 38.460 -0.085 0.000 1.201 40 Y HN 0.268 nan 8.280 nan 0.000 0.455 41 L N 3.852 125.085 121.223 0.016 0.000 2.349 41 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 41 L C -0.632 176.029 176.870 -0.348 0.000 0.996 41 L CA -0.784 53.989 54.840 -0.112 0.000 0.825 41 L CB 1.464 43.480 42.059 -0.071 0.000 1.243 41 L HN 0.591 nan 8.230 nan 0.000 0.412 42 N N 3.865 122.432 118.700 -0.221 0.000 2.457 42 N HA 0.460 5.200 4.740 -0.000 0.000 0.250 42 N C -1.370 174.052 175.510 -0.147 0.000 0.982 42 N CA -0.273 52.643 53.050 -0.223 0.000 0.941 42 N CB 0.597 39.046 38.487 -0.063 0.000 1.120 42 N HN 0.206 nan 8.380 nan 0.000 0.505 43 F N 1.181 121.170 119.950 0.065 0.000 2.538 43 F HA 0.764 5.291 4.527 -0.000 0.000 0.325 43 F C 0.971 176.799 175.800 0.047 0.000 1.066 43 F CA -1.211 56.824 58.000 0.058 0.000 0.946 43 F CB 0.459 39.501 39.000 0.071 0.000 1.199 43 F HN 0.386 nan 8.300 nan 0.000 0.473 44 A N 0.294 123.259 122.820 0.242 0.000 3.155 44 A HA 0.253 4.573 4.320 -0.000 0.000 0.170 44 A C 0.585 178.269 177.584 0.166 0.000 2.084 44 A CA -0.062 52.067 52.037 0.153 0.000 1.019 44 A CB -0.624 18.436 19.000 0.099 0.000 1.912 44 A HN 0.790 nan 8.150 nan 0.000 0.816 45 E N -0.506 119.759 120.200 0.108 0.000 3.999 45 E HA -0.019 4.330 4.350 -0.000 0.000 0.262 45 E C -0.587 176.071 176.600 0.096 0.000 1.161 45 E CA 0.031 56.484 56.400 0.088 0.000 1.155 45 E CB -1.390 28.346 29.700 0.059 0.000 1.016 45 E HN 0.339 nan 8.360 nan 0.000 0.415 46 L N 3.209 124.520 121.223 0.147 0.000 2.283 46 L HA 0.200 4.540 4.340 -0.000 0.000 0.287 46 L C -0.335 176.625 176.870 0.150 0.000 1.073 46 L CA -0.528 54.392 54.840 0.133 0.000 0.822 46 L CB 0.483 42.654 42.059 0.187 0.000 1.186 46 L HN 0.276 nan 8.230 nan 0.000 0.436 47 E N 3.487 123.754 120.200 0.112 0.000 2.376 47 E HA -0.059 4.291 4.350 -0.000 0.000 0.266 47 E C 0.714 177.424 176.600 0.184 0.000 1.009 47 E CA 0.131 56.610 56.400 0.132 0.000 0.902 47 E CB 0.167 29.920 29.700 0.088 0.000 0.972 47 E HN 0.543 nan 8.360 nan 0.000 0.439 48 F N 3.426 123.407 119.950 0.052 0.000 2.161 48 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 48 F C 1.287 177.160 175.800 0.122 0.000 1.089 48 F CA 1.841 59.874 58.000 0.055 0.000 1.282 48 F CB 0.022 39.020 39.000 -0.003 0.000 1.010 48 F HN 0.643 nan 8.300 nan 0.000 0.485 49 E N -0.517 119.626 120.200 -0.094 0.000 2.516 49 E HA -0.083 4.266 4.350 -0.000 0.000 0.199 49 E C 1.839 178.393 176.600 -0.077 0.000 1.069 49 E CA 0.757 57.058 56.400 -0.165 0.000 0.876 49 E CB -0.156 29.510 29.700 -0.058 0.000 0.843 49 E HN 0.373 nan 8.360 nan 0.000 0.530 50 S N 0.115 115.810 115.700 -0.008 0.000 2.524 50 S HA 0.003 4.473 4.470 -0.000 0.000 0.216 50 S C 1.316 175.931 174.600 0.025 0.000 0.987 50 S CA -0.255 57.944 58.200 -0.001 0.000 0.909 50 S CB -0.036 63.168 63.200 0.006 0.000 0.781 50 S HN 0.296 nan 8.310 nan 0.000 0.521 51 F N 3.950 123.836 119.950 -0.108 0.000 2.075 51 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 51 F C 2.530 178.290 175.800 -0.066 0.000 1.113 51 F CA 1.604 59.572 58.000 -0.053 0.000 1.218 51 F CB -0.838 38.154 39.000 -0.013 0.000 0.984 51 F HN 0.273 nan 8.300 nan 0.000 0.472 52 S N -0.542 115.067 115.700 -0.153 0.000 2.380 52 S HA -0.365 4.105 4.470 -0.000 0.000 0.229 52 S C 2.283 176.763 174.600 -0.199 0.000 1.050 52 S CA 1.942 60.020 58.200 -0.203 0.000 1.100 52 S CB -1.623 61.505 63.200 -0.120 0.000 0.984 52 S HN 0.542 nan 8.310 nan 0.000 0.434 53 S N 1.095 116.713 115.700 -0.138 0.000 2.402 53 S HA -0.002 4.468 4.470 -0.000 0.000 0.229 53 S C 1.813 176.342 174.600 -0.119 0.000 1.021 53 S CA 0.982 59.117 58.200 -0.108 0.000 0.974 53 S CB -0.606 62.547 63.200 -0.078 0.000 0.800 53 S HN 0.517 nan 8.310 nan 0.000 0.484 54 L N 0.703 121.838 121.223 -0.147 0.000 2.179 54 L HA 0.307 4.647 4.340 -0.000 0.000 0.208 54 L C 2.275 179.052 176.870 -0.155 0.000 1.096 54 L CA 1.570 56.327 54.840 -0.139 0.000 0.779 54 L CB -0.494 41.483 42.059 -0.137 0.000 0.922 54 L HN 0.328 nan 8.230 nan 0.000 0.443 55 M N -0.862 118.589 119.600 -0.248 0.000 2.200 55 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 55 M C 2.285 178.497 176.300 -0.148 0.000 1.066 55 M CA 1.388 56.541 55.300 -0.245 0.000 1.127 55 M CB -0.401 31.933 32.600 -0.442 0.000 1.379 55 M HN 0.453 nan 8.290 nan 0.000 0.420 56 A N 0.397 123.137 122.820 -0.134 0.000 1.908 56 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 56 A C 1.998 179.543 177.584 -0.066 0.000 1.181 56 A CA 1.575 53.559 52.037 -0.088 0.000 0.627 56 A CB -0.500 18.452 19.000 -0.079 0.000 0.818 56 A HN 0.392 nan 8.150 nan 0.000 0.445 57 E N -0.005 120.154 120.200 -0.068 0.000 2.047 57 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 57 E C 2.007 178.583 176.600 -0.040 0.000 0.987 57 E CA 1.033 57.402 56.400 -0.051 0.000 0.799 57 E CB -0.503 29.165 29.700 -0.054 0.000 0.752 57 E HN 0.730 nan 8.360 nan 0.000 0.449 58 I N 0.955 121.500 120.570 -0.042 0.000 2.248 58 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 58 I C 2.442 178.549 176.117 -0.018 0.000 1.107 58 I CA 1.175 62.462 61.300 -0.023 0.000 1.373 58 I CB -0.243 37.747 38.000 -0.016 0.000 1.055 58 I HN -0.007 nan 8.210 nan 0.000 0.418 59 R N 0.467 120.949 120.500 -0.029 0.000 2.285 59 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 59 R C 1.884 178.173 176.300 -0.019 0.000 1.068 59 R CA 0.593 56.680 56.100 -0.022 0.000 1.004 59 R CB -0.118 30.163 30.300 -0.032 0.000 0.873 59 R HN 0.413 nan 8.270 nan 0.000 0.467 60 R N 0.105 120.593 120.500 -0.021 0.000 2.317 60 R HA 0.202 4.542 4.340 -0.000 0.000 0.208 60 R C 0.309 176.602 176.300 -0.012 0.000 0.914 60 R CA 0.083 56.172 56.100 -0.017 0.000 1.060 60 R CB 0.328 30.616 30.300 -0.021 0.000 1.015 60 R HN 0.078 nan 8.270 nan 0.000 0.498 61 I N 1.975 122.540 120.570 -0.009 0.000 2.396 61 I HA 0.097 4.267 4.170 -0.000 0.000 0.289 61 I C 0.536 176.652 176.117 -0.002 0.000 1.056 61 I CA -0.540 60.757 61.300 -0.005 0.000 1.365 61 I CB 1.074 39.072 38.000 -0.003 0.000 1.407 61 I HN 0.070 nan 8.210 nan 0.000 0.509 62 A N 5.129 127.948 122.820 -0.002 0.000 2.545 62 A HA 0.370 4.690 4.320 -0.000 0.000 0.253 62 A C 1.334 178.919 177.584 0.003 0.000 1.074 62 A CA 0.691 52.728 52.037 -0.000 0.000 0.760 62 A CB -0.414 18.586 19.000 -0.001 0.000 1.005 62 A HN 1.239 nan 8.150 nan 0.000 0.506 63 G N 1.346 110.149 108.800 0.005 0.000 2.179 63 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 63 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 63 G C 0.280 175.189 174.900 0.016 0.000 0.977 63 G CA 0.139 45.245 45.100 0.009 0.000 0.641 63 G HN 1.404 nan 8.290 nan 0.000 0.533 64 V N 1.781 121.703 119.914 0.014 0.000 2.555 64 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 64 V C 1.776 177.887 176.094 0.028 0.000 1.044 64 V CA 1.121 63.436 62.300 0.025 0.000 1.026 64 V CB 1.319 33.154 31.823 0.019 0.000 0.981 64 V HN 0.715 nan 8.190 nan 0.000 0.480 65 T N -0.107 114.478 114.554 0.051 0.000 3.034 65 T HA 0.185 4.535 4.350 -0.000 0.000 0.248 65 T C 0.285 174.989 174.700 0.007 0.000 1.040 65 T CA 0.330 62.447 62.100 0.028 0.000 1.107 65 T CB 0.385 69.269 68.868 0.028 0.000 0.932 65 T HN 0.588 nan 8.240 nan 0.000 0.474 66 D N -0.528 119.906 120.400 0.057 0.000 2.648 66 D HA 0.525 5.165 4.640 -0.000 0.000 0.244 66 D C -1.800 174.592 176.300 0.154 0.000 1.244 66 D CA -0.462 53.554 54.000 0.025 0.000 0.772 66 D CB 2.347 43.051 40.800 -0.161 0.000 1.379 66 D HN 0.137 nan 8.370 nan 0.000 0.428 67 V N 0.942 120.924 119.914 0.113 0.000 2.789 67 V HA 0.813 4.933 4.120 -0.000 0.000 0.311 67 V C -0.365 175.824 176.094 0.159 0.000 1.073 67 V CA -0.965 61.424 62.300 0.148 0.000 0.921 67 V CB 1.918 33.773 31.823 0.052 0.000 1.009 67 V HN 0.704 nan 8.190 nan 0.000 0.426 68 R N 0.574 121.210 120.500 0.227 0.000 2.707 68 R HA 0.707 5.047 4.340 -0.000 0.000 0.272 68 R C -0.516 175.943 176.300 0.265 0.000 1.011 68 R CA -0.558 55.687 56.100 0.241 0.000 0.893 68 R CB 1.839 32.279 30.300 0.233 0.000 1.233 68 R HN 0.687 nan 8.270 nan 0.000 0.464 69 T N -0.108 114.631 114.554 0.309 0.000 2.802 69 T HA 0.410 4.760 4.350 -0.000 0.000 0.305 69 T C 0.145 174.934 174.700 0.148 0.000 1.053 69 T CA -0.569 61.667 62.100 0.228 0.000 1.058 69 T CB 1.233 70.180 68.868 0.132 0.000 0.988 69 T HN 0.344 nan 8.240 nan 0.000 0.539 70 V N 2.355 122.328 119.914 0.098 0.000 3.087 70 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 70 V C -1.672 174.440 176.094 0.030 0.000 1.187 70 V CA -1.739 60.615 62.300 0.090 0.000 0.999 70 V CB 2.625 34.542 31.823 0.157 0.000 1.049 70 V HN 0.783 nan 8.190 nan 0.000 0.431 71 P HA 0.066 nan 4.420 nan 0.000 0.215 71 P C 0.061 177.332 177.300 -0.047 0.000 1.157 71 P CA 1.847 64.934 63.100 -0.022 0.000 0.856 71 P CB 0.236 31.921 31.700 -0.025 0.000 0.786 72 W N -0.620 120.641 121.300 -0.065 0.000 3.029 72 W HA 0.727 5.387 4.660 -0.000 0.000 0.339 72 W C -0.232 176.193 176.519 -0.157 0.000 1.198 72 W CA -0.896 56.386 57.345 -0.105 0.000 1.148 72 W CB 0.410 29.796 29.460 -0.123 0.000 1.451 72 W HN -0.279 nan 8.180 nan 0.000 0.564 73 M N 1.952 121.442 119.600 -0.184 0.000 2.207 73 M HA 0.171 4.651 4.480 -0.000 0.000 0.311 73 M C -1.288 174.805 176.300 -0.344 0.000 1.127 73 M CA -2.229 52.889 55.300 -0.303 0.000 1.181 73 M CB 0.444 32.936 32.600 -0.179 0.000 1.409 73 M HN 0.318 nan 8.290 nan 0.000 0.461 74 P HA -0.057 nan 4.420 nan 0.000 0.220 74 P C 1.499 178.708 177.300 -0.152 0.000 1.152 74 P CA 1.272 64.195 63.100 -0.295 0.000 0.812 74 P CB -0.020 31.485 31.700 -0.324 0.000 0.792 75 S N 1.211 116.840 115.700 -0.118 0.000 2.345 75 S HA -0.216 4.254 4.470 -0.000 0.000 0.220 75 S C 1.968 176.597 174.600 0.049 0.000 1.031 75 S CA 1.437 59.623 58.200 -0.023 0.000 0.996 75 S CB -1.424 61.773 63.200 -0.006 0.000 0.882 75 S HN 0.305 nan 8.310 nan 0.000 0.445 76 E N 1.214 121.409 120.200 -0.008 0.000 2.204 76 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 76 E C 1.198 177.635 176.600 -0.271 0.000 0.990 76 E CA 0.242 56.560 56.400 -0.137 0.000 0.821 76 E CB -0.496 29.102 29.700 -0.170 0.000 0.750 76 E HN 0.266 nan 8.360 nan 0.000 0.477 77 R N 1.551 121.955 120.500 -0.159 0.000 3.588 77 R HA -0.161 4.178 4.340 -0.000 0.000 0.321 77 R C -0.557 175.677 176.300 -0.110 0.000 0.664 77 R CA 0.887 56.903 56.100 -0.140 0.000 1.038 77 R CB -0.377 29.852 30.300 -0.118 0.000 0.907 77 R HN 0.241 nan 8.270 nan 0.000 0.358 78 E N -0.041 120.069 120.200 -0.150 0.000 4.129 78 E HA -0.244 4.106 4.350 -0.000 0.000 0.354 78 E C 0.867 177.453 176.600 -0.023 0.000 0.673 78 E CA 1.765 58.115 56.400 -0.084 0.000 1.347 78 E CB -1.826 27.846 29.700 -0.047 0.000 1.722 78 E HN 0.939 nan 8.360 nan 0.000 0.410 79 H N 0.170 119.224 119.070 -0.027 0.000 2.559 79 H HA 0.100 4.656 4.556 -0.000 0.000 0.273 79 H C 1.752 177.067 175.328 -0.022 0.000 1.000 79 H CA 0.937 56.972 56.048 -0.022 0.000 1.195 79 H CB -0.084 29.665 29.762 -0.021 0.000 1.368 79 H HN 0.280 nan 8.280 nan 0.000 0.592 80 L N 0.385 121.396 121.223 -0.353 0.000 2.270 80 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 80 L C 2.927 179.739 176.870 -0.096 0.000 1.104 80 L CA 0.717 55.421 54.840 -0.227 0.000 0.804 80 L CB -0.345 41.566 42.059 -0.246 0.000 0.937 80 L HN 0.360 nan 8.230 nan 0.000 0.450 81 A N 0.016 122.794 122.820 -0.071 0.000 1.897 81 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 81 A C 2.091 179.666 177.584 -0.014 0.000 1.181 81 A CA 1.035 53.049 52.037 -0.037 0.000 0.620 81 A CB -0.428 18.554 19.000 -0.030 0.000 0.821 81 A HN 0.247 nan 8.150 nan 0.000 0.443 82 L N -0.391 120.834 121.223 0.004 0.000 2.131 82 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 82 L C 2.766 179.647 176.870 0.018 0.000 1.092 82 L CA 1.896 56.748 54.840 0.020 0.000 0.759 82 L CB -0.569 41.517 42.059 0.044 0.000 0.903 82 L HN 0.368 nan 8.230 nan 0.000 0.435 83 S N -1.204 114.505 115.700 0.015 0.000 2.371 83 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 83 S C 2.169 176.766 174.600 -0.005 0.000 1.029 83 S CA 0.969 59.175 58.200 0.011 0.000 0.978 83 S CB -0.178 63.027 63.200 0.008 0.000 0.833 83 S HN 0.480 nan 8.310 nan 0.000 0.466 84 A N 1.188 123.999 122.820 -0.015 0.000 2.024 84 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 84 A C 2.024 179.603 177.584 -0.010 0.000 1.164 84 A CA 1.165 53.193 52.037 -0.016 0.000 0.643 84 A CB -0.624 18.363 19.000 -0.021 0.000 0.806 84 A HN 0.556 nan 8.150 nan 0.000 0.451 85 L N -1.283 119.937 121.223 -0.005 0.000 2.044 85 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 85 L C 2.504 179.370 176.870 -0.006 0.000 1.075 85 L CA 1.070 55.909 54.840 -0.002 0.000 0.747 85 L CB -0.642 41.419 42.059 0.004 0.000 0.903 85 L HN 0.461 nan 8.230 nan 0.000 0.435 86 L N 0.193 121.412 121.223 -0.008 0.000 2.079 86 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 86 L C 2.565 179.421 176.870 -0.023 0.000 1.081 86 L CA 1.794 56.623 54.840 -0.018 0.000 0.752 86 L CB -0.676 41.375 42.059 -0.012 0.000 0.896 86 L HN 0.259 nan 8.230 nan 0.000 0.433 87 E N 0.083 120.275 120.200 -0.015 0.000 2.152 87 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 87 E C 2.177 178.769 176.600 -0.014 0.000 0.983 87 E CA 1.127 57.518 56.400 -0.014 0.000 0.818 87 E CB -0.513 29.180 29.700 -0.012 0.000 0.758 87 E HN 0.629 nan 8.360 nan 0.000 0.467 88 A N 1.960 124.773 122.820 -0.012 0.000 1.972 88 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 88 A C 1.584 179.164 177.584 -0.007 0.000 1.169 88 A CA 0.332 52.365 52.037 -0.008 0.000 0.635 88 A CB -0.660 18.337 19.000 -0.004 0.000 0.810 88 A HN 0.149 nan 8.150 nan 0.000 0.446 89 L N 1.162 122.377 121.223 -0.013 0.000 2.615 89 L HA 0.026 4.366 4.340 -0.000 0.000 0.271 89 L C -1.109 175.755 176.870 -0.009 0.000 1.183 89 L CA -1.049 53.783 54.840 -0.013 0.000 0.933 89 L CB 0.487 42.518 42.059 -0.047 0.000 1.199 89 L HN 0.244 nan 8.230 nan 0.000 0.487 90 P HA -0.045 nan 4.420 nan 0.000 0.229 90 P C 0.129 177.441 177.300 0.019 0.000 1.160 90 P CA 0.994 64.102 63.100 0.014 0.000 0.777 90 P CB 0.484 32.197 31.700 0.022 0.000 0.814 91 E N -0.115 120.102 120.200 0.028 0.000 2.299 91 E HA 0.401 4.751 4.350 -0.000 0.000 0.260 91 E C -2.645 173.939 176.600 -0.026 0.000 0.944 91 E CA -2.860 53.565 56.400 0.042 0.000 0.815 91 E CB 0.783 30.553 29.700 0.117 0.000 1.252 91 E HN -0.082 nan 8.360 nan 0.000 0.418 92 P HA 0.007 nan 4.420 nan 0.000 0.263 92 P C -1.062 176.153 177.300 -0.143 0.000 1.195 92 P CA 0.265 63.286 63.100 -0.131 0.000 0.762 92 P CB 0.390 31.928 31.700 -0.271 0.000 0.799 93 V N 4.964 124.795 119.914 -0.139 0.000 2.709 93 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 93 V C -0.069 175.984 176.094 -0.068 0.000 1.062 93 V CA -0.638 61.562 62.300 -0.167 0.000 0.901 93 V CB 1.649 33.337 31.823 -0.226 0.000 1.003 93 V HN 0.394 nan 8.190 nan 0.000 0.425 94 L N 1.853 123.051 121.223 -0.041 0.000 2.671 94 L HA 0.980 5.320 4.340 -0.000 0.000 0.259 94 L C -0.394 176.473 176.870 -0.005 0.000 1.021 94 L CA -0.634 54.197 54.840 -0.015 0.000 0.871 94 L CB 1.947 44.007 42.059 0.002 0.000 1.472 94 L HN 0.633 nan 8.230 nan 0.000 0.410 95 S N 0.020 115.718 115.700 -0.003 0.000 2.532 95 S HA 0.971 5.441 4.470 -0.000 0.000 0.301 95 S C -0.248 174.352 174.600 -0.000 0.000 1.083 95 S CA -0.180 58.029 58.200 0.014 0.000 1.025 95 S CB 1.796 65.007 63.200 0.019 0.000 1.056 95 S HN 1.690 nan 8.310 nan 0.000 0.494 96 V N -0.715 119.212 119.914 0.022 0.000 2.864 96 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 96 V C -0.543 175.571 176.094 0.035 0.000 1.073 96 V CA -1.092 61.213 62.300 0.007 0.000 0.956 96 V CB 1.270 33.098 31.823 0.008 0.000 1.023 96 V HN 0.991 nan 8.190 nan 0.000 0.435 97 D N 3.179 123.590 120.400 0.018 0.000 2.440 97 D HA 0.249 4.889 4.640 -0.000 0.000 0.269 97 D C 0.929 177.254 176.300 0.043 0.000 1.249 97 D CA -0.768 53.247 54.000 0.026 0.000 1.055 97 D CB 0.320 41.125 40.800 0.007 0.000 1.104 97 D HN 0.315 nan 8.370 nan 0.000 0.561 98 M N -1.177 118.443 119.600 0.034 0.000 2.557 98 M HA 0.007 4.487 4.480 -0.000 0.000 0.259 98 M C 1.639 177.960 176.300 0.034 0.000 1.086 98 M CA 1.022 56.345 55.300 0.038 0.000 1.096 98 M CB -1.398 31.212 32.600 0.018 0.000 1.424 98 M HN 0.703 nan 8.290 nan 0.000 0.488 99 K N 0.288 120.702 120.400 0.022 0.000 2.410 99 K HA 0.267 4.587 4.320 -0.000 0.000 0.200 99 K C 1.038 177.649 176.600 0.018 0.000 1.023 99 K CA 0.852 57.149 56.287 0.016 0.000 1.149 99 K CB -1.102 31.399 32.500 0.001 0.000 0.859 99 K HN 0.551 nan 8.250 nan 0.000 0.514 100 S N -0.683 115.037 115.700 0.033 0.000 3.445 100 S HA -0.259 4.211 4.470 -0.000 0.000 0.319 100 S C 0.329 174.895 174.600 -0.057 0.000 1.209 100 S CA 1.543 59.749 58.200 0.011 0.000 0.934 100 S CB -2.374 60.856 63.200 0.049 0.000 0.999 100 S HN 0.959 nan 8.310 nan 0.000 0.582 101 K N 0.720 121.096 120.400 -0.039 0.000 2.237 101 K HA 0.533 4.853 4.320 -0.000 0.000 0.270 101 K C 0.054 176.617 176.600 -0.061 0.000 1.015 101 K CA -0.354 55.900 56.287 -0.055 0.000 0.949 101 K CB 1.099 33.574 32.500 -0.041 0.000 0.976 101 K HN 0.229 nan 8.250 nan 0.000 0.472 102 V N 4.582 124.453 119.914 -0.073 0.000 2.446 102 V HA -0.063 4.057 4.120 -0.000 0.000 0.276 102 V C 0.807 176.878 176.094 -0.039 0.000 1.030 102 V CA 0.283 62.541 62.300 -0.069 0.000 1.033 102 V CB 0.790 32.562 31.823 -0.085 0.000 0.993 102 V HN 0.974 nan 8.190 nan 0.000 0.477 103 D N 4.453 124.837 120.400 -0.028 0.000 2.278 103 D HA 0.097 4.737 4.640 -0.000 0.000 0.228 103 D C 0.722 177.016 176.300 -0.011 0.000 1.020 103 D CA 0.976 54.967 54.000 -0.016 0.000 0.922 103 D CB 0.257 41.051 40.800 -0.009 0.000 1.051 103 D HN 0.447 nan 8.370 nan 0.000 0.452 104 M N -0.462 119.134 119.600 -0.007 0.000 2.762 104 M HA 0.661 5.141 4.480 -0.000 0.000 0.306 104 M C -1.317 174.981 176.300 -0.003 0.000 1.223 104 M CA -0.631 54.668 55.300 -0.001 0.000 0.896 104 M CB 2.668 35.270 32.600 0.004 0.000 1.684 104 M HN 0.144 nan 8.290 nan 0.000 0.491 105 A N 1.616 124.437 122.820 0.003 0.000 2.560 105 A HA 0.526 4.846 4.320 -0.000 0.000 0.300 105 A C -1.448 176.140 177.584 0.005 0.000 1.062 105 A CA -1.114 50.928 52.037 0.008 0.000 0.767 105 A CB 0.625 19.643 19.000 0.031 0.000 1.288 105 A HN 0.845 nan 8.150 nan 0.000 0.396 106 N N 2.254 120.949 118.700 -0.009 0.000 2.379 106 N HA 0.483 5.223 4.740 -0.000 0.000 0.260 106 N C -2.203 173.303 175.510 -0.007 0.000 1.254 106 N CA -1.742 51.299 53.050 -0.014 0.000 0.958 106 N CB -0.155 38.312 38.487 -0.033 0.000 1.208 106 N HN 0.147 nan 8.380 nan 0.000 0.532 107 P HA -0.000 nan 4.420 nan 0.000 0.218 107 P C 1.064 178.353 177.300 -0.017 0.000 1.149 107 P CA 1.957 65.053 63.100 -0.006 0.000 0.817 107 P CB -0.124 31.572 31.700 -0.007 0.000 0.785 108 A N -0.349 122.453 122.820 -0.030 0.000 1.917 108 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 108 A C 2.370 179.896 177.584 -0.096 0.000 1.182 108 A CA 2.299 54.307 52.037 -0.049 0.000 0.633 108 A CB -1.631 17.344 19.000 -0.041 0.000 0.819 108 A HN 0.136 nan 8.150 nan 0.000 0.448 109 S N -1.004 114.651 115.700 -0.075 0.000 2.359 109 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 109 S C 1.931 176.539 174.600 0.014 0.000 1.035 109 S CA 1.514 59.678 58.200 -0.061 0.000 1.018 109 S CB -0.690 62.563 63.200 0.088 0.000 0.876 109 S HN 0.736 nan 8.310 nan 0.000 0.448 110 C N 1.720 121.047 119.300 0.045 0.000 2.435 110 C HA -0.011 4.449 4.460 -0.000 0.000 0.279 110 C C 2.827 177.835 174.990 0.029 0.000 1.321 110 C CA 0.271 59.332 59.018 0.071 0.000 1.752 110 C CB -1.138 26.630 27.740 0.046 0.000 1.959 110 C HN 0.556 nan 8.230 nan 0.000 0.500 111 Q N 0.536 120.325 119.800 -0.019 0.000 2.049 111 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 111 Q C 2.214 178.171 176.000 -0.072 0.000 0.971 111 Q CA 0.979 56.764 55.803 -0.030 0.000 0.833 111 Q CB -0.994 27.727 28.738 -0.029 0.000 0.896 111 Q HN 0.638 nan 8.270 nan 0.000 0.434 112 L N 0.190 121.303 121.223 -0.183 0.000 1.989 112 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 112 L C 1.878 178.555 176.870 -0.322 0.000 1.071 112 L CA 1.836 56.476 54.840 -0.333 0.000 0.749 112 L CB -0.746 40.927 42.059 -0.643 0.000 0.890 112 L HN 0.014 nan 8.230 nan 0.000 0.431 113 F N 0.740 120.655 119.950 -0.058 0.000 2.780 113 F HA 0.325 4.852 4.527 -0.000 0.000 0.299 113 F C 1.966 177.737 175.800 -0.050 0.000 1.146 113 F CA 0.400 58.357 58.000 -0.071 0.000 1.428 113 F CB -1.041 37.895 39.000 -0.106 0.000 1.115 113 F HN 0.286 nan 8.300 nan 0.000 0.583 114 G N 0.847 109.708 108.800 0.102 0.000 2.198 114 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 114 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 114 G C 0.077 175.019 174.900 0.071 0.000 1.025 114 G CA 0.026 45.164 45.100 0.064 0.000 0.769 114 G HN 0.425 nan 8.290 nan 0.000 0.507 115 Q N -0.684 119.172 119.800 0.093 0.000 2.377 115 Q HA 0.691 5.031 4.340 -0.000 0.000 0.271 115 Q C 0.270 176.313 176.000 0.072 0.000 1.077 115 Q CA -0.252 55.599 55.803 0.081 0.000 0.820 115 Q CB 1.634 30.424 28.738 0.088 0.000 1.347 115 Q HN 0.498 nan 8.270 nan 0.000 0.444 116 K N 0.988 121.421 120.400 0.055 0.000 2.126 116 K HA 0.143 4.463 4.320 -0.000 0.000 0.257 116 K C 0.640 177.266 176.600 0.044 0.000 1.007 116 K CA -0.319 55.993 56.287 0.042 0.000 0.928 116 K CB 0.126 32.644 32.500 0.031 0.000 1.013 116 K HN 0.682 nan 8.250 nan 0.000 0.473 117 L N 0.452 121.695 121.223 0.034 0.000 2.137 117 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 117 L C 1.483 178.368 176.870 0.024 0.000 1.085 117 L CA 2.395 57.253 54.840 0.030 0.000 0.760 117 L CB -0.117 41.955 42.059 0.021 0.000 0.893 117 L HN 0.869 nan 8.230 nan 0.000 0.434 118 D N -1.470 118.942 120.400 0.020 0.000 2.216 118 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 118 D C 2.176 178.478 176.300 0.002 0.000 0.960 118 D CA 0.345 54.350 54.000 0.009 0.000 0.861 118 D CB -0.030 40.774 40.800 0.006 0.000 0.985 118 D HN 0.286 nan 8.370 nan 0.000 0.493 119 R N 0.693 121.204 120.500 0.018 0.000 2.081 119 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 119 R C 2.297 178.643 176.300 0.077 0.000 1.131 119 R CA 0.331 56.446 56.100 0.025 0.000 0.960 119 R CB -0.889 29.450 30.300 0.065 0.000 0.856 119 R HN 0.189 nan 8.270 nan 0.000 0.436 120 L N 1.424 122.706 121.223 0.098 0.000 1.989 120 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 120 L C 2.353 179.262 176.870 0.065 0.000 1.071 120 L CA 1.783 56.690 54.840 0.112 0.000 0.749 120 L CB -0.445 41.645 42.059 0.052 0.000 0.890 120 L HN 0.052 nan 8.230 nan 0.000 0.431 121 R N -0.568 119.939 120.500 0.011 0.000 2.261 121 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 121 R C 1.506 177.774 176.300 -0.054 0.000 1.141 121 R CA 1.152 57.239 56.100 -0.020 0.000 1.001 121 R CB -1.131 29.158 30.300 -0.018 0.000 0.866 121 R HN 0.712 nan 8.270 nan 0.000 0.468 122 N N 0.739 119.380 118.700 -0.099 0.000 2.314 122 N HA -0.026 4.714 4.740 -0.000 0.000 0.200 122 N C -0.150 175.147 175.510 -0.355 0.000 1.135 122 N CA 0.177 53.103 53.050 -0.206 0.000 0.835 122 N CB -0.109 38.240 38.487 -0.231 0.000 0.989 122 N HN 0.177 nan 8.380 nan 0.000 0.478 123 H N -0.692 118.318 119.070 -0.100 0.000 2.569 123 H HA 0.354 4.910 4.556 -0.000 0.000 0.357 123 H C -0.327 174.913 175.328 -0.146 0.000 1.153 123 H CA -0.416 55.555 56.048 -0.128 0.000 1.193 123 H CB 1.758 31.412 29.762 -0.179 0.000 1.602 123 H HN 0.141 nan 8.280 nan 0.000 0.523 124 T N 1.137 115.692 114.554 0.001 0.000 2.898 124 T HA 0.130 4.480 4.350 -0.000 0.000 0.301 124 T C 1.546 176.132 174.700 -0.191 0.000 1.049 124 T CA 0.175 62.228 62.100 -0.078 0.000 1.095 124 T CB 0.997 69.840 68.868 -0.040 0.000 0.976 124 T HN 0.726 nan 8.240 nan 0.000 0.539 125 A N 2.056 124.667 122.820 -0.348 0.000 1.908 125 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 125 A C 2.492 179.783 177.584 -0.488 0.000 1.181 125 A CA 1.779 53.394 52.037 -0.704 0.000 0.627 125 A CB -1.123 16.967 19.000 -1.516 0.000 0.818 125 A HN 0.932 nan 8.150 nan 0.000 0.445 126 A N -1.155 121.565 122.820 -0.167 0.000 2.125 126 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 126 A C 2.008 179.602 177.584 0.017 0.000 1.156 126 A CA 1.568 53.664 52.037 0.099 0.000 0.671 126 A CB -0.393 18.687 19.000 0.133 0.000 0.794 126 A HN 0.684 nan 8.150 nan 0.000 0.459 127 Q N -1.202 118.557 119.800 -0.069 0.000 2.402 127 Q HA 0.241 4.581 4.340 -0.000 0.000 0.206 127 Q C 1.569 177.447 176.000 -0.204 0.000 0.919 127 Q CA 0.341 56.099 55.803 -0.075 0.000 0.923 127 Q CB 0.137 28.879 28.738 0.007 0.000 1.048 127 Q HN 0.679 nan 8.270 nan 0.000 0.515 128 L N -0.530 120.511 121.223 -0.303 0.000 2.316 128 L HA 0.239 4.579 4.340 -0.000 0.000 0.207 128 L C 0.459 177.230 176.870 -0.165 0.000 1.070 128 L CA 0.425 54.979 54.840 -0.476 0.000 0.820 128 L CB 0.655 42.131 42.059 -0.972 0.000 0.992 128 L HN 0.041 nan 8.230 nan 0.000 0.466 129 I N 0.283 120.839 120.570 -0.023 0.000 2.468 129 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 129 I C -0.795 175.457 176.117 0.225 0.000 1.038 129 I CA -0.618 60.787 61.300 0.175 0.000 1.083 129 I CB 1.534 39.714 38.000 0.299 0.000 1.223 129 I HN 0.027 nan 8.210 nan 0.000 0.443 130 N N 3.869 122.660 118.700 0.151 0.000 2.444 130 N HA 0.287 5.027 4.740 -0.000 0.000 0.255 130 N C 1.071 176.658 175.510 0.128 0.000 1.255 130 N CA 0.936 54.061 53.050 0.126 0.000 0.933 130 N CB 1.175 39.708 38.487 0.077 0.000 1.143 130 N HN 0.973 nan 8.380 nan 0.000 0.453 131 G N -0.536 108.328 108.800 0.107 0.000 2.141 131 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 131 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 131 G C -0.480 174.511 174.900 0.152 0.000 0.984 131 G CA -0.086 45.068 45.100 0.090 0.000 0.660 131 G HN 0.535 nan 8.290 nan 0.000 0.525 132 F N 0.366 120.256 119.950 -0.099 0.000 2.622 132 F HA 0.575 5.101 4.527 -0.000 0.000 0.318 132 F C -0.996 174.671 175.800 -0.222 0.000 1.135 132 F CA -1.694 56.148 58.000 -0.262 0.000 1.015 132 F CB 1.496 40.147 39.000 -0.582 0.000 1.275 132 F HN -0.083 nan 8.300 nan 0.000 0.457 133 N N 5.610 123.831 118.700 -0.799 0.000 2.508 133 N HA 0.111 4.851 4.740 -0.000 0.000 0.253 133 N C 0.721 175.803 175.510 -0.713 0.000 1.145 133 N CA 0.267 53.000 53.050 -0.528 0.000 0.973 133 N CB -0.037 38.231 38.487 -0.365 0.000 1.305 133 N HN 0.590 nan 8.380 nan 0.000 0.506 134 F N 2.081 121.870 119.950 -0.268 0.000 2.113 134 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 134 F C 2.532 178.372 175.800 0.066 0.000 1.103 134 F CA 1.332 59.338 58.000 0.010 0.000 1.248 134 F CB -0.687 38.391 39.000 0.131 0.000 0.999 134 F HN 0.370 nan 8.300 nan 0.000 0.475 135 L N 0.266 121.609 121.223 0.201 0.000 2.017 135 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 135 L C 2.483 179.389 176.870 0.060 0.000 1.073 135 L CA 2.579 57.489 54.840 0.117 0.000 0.745 135 L CB -1.733 40.365 42.059 0.066 0.000 0.894 135 L HN 0.276 nan 8.230 nan 0.000 0.432 136 R N -1.931 118.566 120.500 -0.006 0.000 2.080 136 R HA -0.270 4.070 4.340 -0.000 0.000 0.236 136 R C 2.198 178.483 176.300 -0.024 0.000 1.137 136 R CA 2.284 58.357 56.100 -0.045 0.000 0.943 136 R CB -0.682 29.557 30.300 -0.102 0.000 0.846 136 R HN 0.794 nan 8.270 nan 0.000 0.431 137 W N 0.695 121.877 121.300 -0.198 0.000 2.338 137 W HA -0.226 4.434 4.660 0.000 0.000 0.304 137 W C 1.555 178.066 176.519 -0.012 0.000 1.212 137 W CA 1.133 58.407 57.345 -0.117 0.000 1.264 137 W CB -0.289 29.134 29.460 -0.061 0.000 1.142 137 W HN 0.147 nan 8.180 nan 0.000 0.512 138 L N 0.730 122.005 121.223 0.086 0.000 2.046 138 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 138 L C 2.203 178.981 176.870 -0.153 0.000 1.077 138 L CA 1.952 56.764 54.840 -0.047 0.000 0.747 138 L CB -1.673 40.469 42.059 0.138 0.000 0.896 138 L HN 0.110 nan 8.230 nan 0.000 0.432 139 E N -0.901 119.243 120.200 -0.093 0.000 2.401 139 E HA -0.133 4.217 4.350 -0.000 0.000 0.199 139 E C 1.836 178.355 176.600 -0.134 0.000 1.023 139 E CA 0.947 57.291 56.400 -0.092 0.000 0.859 139 E CB -0.021 29.646 29.700 -0.056 0.000 0.780 139 E HN 0.526 nan 8.360 nan 0.000 0.523 140 S N -0.185 115.388 115.700 -0.212 0.000 2.631 140 S HA 0.109 4.579 4.470 -0.000 0.000 0.217 140 S C 0.857 175.316 174.600 -0.235 0.000 0.958 140 S CA 0.615 58.686 58.200 -0.216 0.000 0.920 140 S CB -0.127 62.925 63.200 -0.247 0.000 0.776 140 S HN 0.288 nan 8.310 nan 0.000 0.517 141 E N 1.090 121.143 120.200 -0.246 0.000 2.297 141 E HA -0.147 4.203 4.350 -0.000 0.000 0.228 141 E C -1.699 174.744 176.600 -0.261 0.000 1.213 141 E CA 0.887 57.157 56.400 -0.217 0.000 0.712 141 E CB -3.053 26.570 29.700 -0.129 0.000 1.202 141 E HN 0.784 nan 8.360 nan 0.000 0.376 142 P HA 0.084 nan 4.420 nan 0.000 0.266 142 P C 0.194 177.387 177.300 -0.179 0.000 1.195 142 P CA 0.252 63.103 63.100 -0.416 0.000 0.768 142 P CB 1.000 32.129 31.700 -0.952 0.000 0.838 143 Q N 0.633 120.397 119.800 -0.059 0.000 2.247 143 Q HA 0.201 4.541 4.340 -0.000 0.000 0.211 143 Q C -0.336 175.705 176.000 0.068 0.000 0.861 143 Q CA 0.450 56.255 55.803 0.002 0.000 0.949 143 Q CB 0.844 29.581 28.738 -0.001 0.000 1.115 143 Q HN 0.556 nan 8.270 nan 0.000 0.507 144 D N -0.023 120.459 120.400 0.137 0.000 2.661 144 D HA 0.203 4.843 4.640 -0.000 0.000 0.228 144 D C -0.594 175.908 176.300 0.336 0.000 1.210 144 D CA -0.408 53.707 54.000 0.192 0.000 0.826 144 D CB 1.573 42.470 40.800 0.161 0.000 1.542 144 D HN -0.246 nan 8.370 nan 0.000 0.447 145 S N 0.320 116.173 115.700 0.256 0.000 2.559 145 S HA 0.034 4.504 4.470 -0.000 0.000 0.282 145 S C -0.141 174.605 174.600 0.244 0.000 1.336 145 S CA 0.419 58.756 58.200 0.229 0.000 1.037 145 S CB 0.080 63.342 63.200 0.102 0.000 0.853 145 S HN 0.496 nan 8.310 nan 0.000 0.523 146 H N 1.466 120.528 119.070 -0.014 0.000 2.667 146 H HA 0.419 4.975 4.556 -0.000 0.000 0.353 146 H C -0.796 174.381 175.328 -0.252 0.000 1.072 146 H CA -0.574 55.410 56.048 -0.108 0.000 1.214 146 H CB 0.758 30.416 29.762 -0.173 0.000 1.600 146 H HN 0.541 nan 8.280 nan 0.000 0.527 147 N N 3.704 122.010 118.700 -0.656 0.000 2.400 147 N HA 0.215 4.955 4.740 -0.000 0.000 0.288 147 N C -1.062 174.094 175.510 -0.590 0.000 1.024 147 N CA -0.513 52.239 53.050 -0.497 0.000 0.894 147 N CB 2.235 40.557 38.487 -0.274 0.000 1.173 147 N HN 0.618 nan 8.380 nan 0.000 0.487 148 E N 0.379 120.331 120.200 -0.413 0.000 2.331 148 E HA 0.108 4.458 4.350 -0.000 0.000 0.275 148 E C -1.356 175.184 176.600 -0.100 0.000 0.895 148 E CA -0.624 55.593 56.400 -0.304 0.000 0.753 148 E CB 1.216 30.621 29.700 -0.491 0.000 1.216 148 E HN 0.464 nan 8.360 nan 0.000 0.434 149 H N 4.251 123.259 119.070 -0.103 0.000 2.878 149 H HA 0.434 4.990 4.556 -0.000 0.000 0.290 149 H C -0.515 174.814 175.328 0.002 0.000 1.065 149 H CA -0.207 55.820 56.048 -0.035 0.000 1.477 149 H CB 0.427 30.177 29.762 -0.021 0.000 1.484 149 H HN 0.347 nan 8.280 nan 0.000 0.504 150 V N 2.960 122.713 119.914 -0.267 0.000 3.001 150 V HA 0.565 4.685 4.120 -0.000 0.000 0.314 150 V C -0.866 175.111 176.094 -0.195 0.000 1.099 150 V CA -0.958 61.200 62.300 -0.236 0.000 0.989 150 V CB 1.580 33.387 31.823 -0.027 0.000 1.040 150 V HN 0.463 nan 8.190 nan 0.000 0.434 151 V N 4.461 124.313 119.914 -0.103 0.000 2.487 151 V HA 0.727 4.847 4.120 -0.000 0.000 0.298 151 V C -0.812 175.352 176.094 0.116 0.000 1.028 151 V CA -0.485 61.836 62.300 0.035 0.000 0.860 151 V CB 1.324 33.139 31.823 -0.013 0.000 0.991 151 V HN 0.869 nan 8.190 nan 0.000 0.427 152 I N 5.752 126.450 120.570 0.214 0.000 2.439 152 I HA 0.475 4.645 4.170 -0.000 0.000 0.285 152 I C 0.400 176.613 176.117 0.160 0.000 1.021 152 I CA -0.664 60.741 61.300 0.175 0.000 1.091 152 I CB 1.660 39.710 38.000 0.082 0.000 1.242 152 I HN 0.827 nan 8.210 nan 0.000 0.439 153 N N 4.761 123.526 118.700 0.107 0.000 2.699 153 N HA -0.238 4.501 4.740 -0.000 0.000 0.256 153 N C 1.007 176.558 175.510 0.069 0.000 0.993 153 N CA 0.594 53.690 53.050 0.077 0.000 0.759 153 N CB -0.598 37.925 38.487 0.061 0.000 0.906 153 N HN 1.191 nan 8.380 nan 0.000 0.541 154 G N -0.941 107.897 108.800 0.064 0.000 2.184 154 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.264 154 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.264 154 G C -0.123 174.789 174.900 0.021 0.000 0.975 154 G CA 0.608 45.732 45.100 0.039 0.000 0.642 154 G HN 0.546 nan 8.290 nan 0.000 0.536 155 Q N 0.645 120.473 119.800 0.047 0.000 2.307 155 Q HA 0.417 4.757 4.340 -0.000 0.000 0.262 155 Q C -0.294 175.629 176.000 -0.130 0.000 0.961 155 Q CA -0.783 54.966 55.803 -0.090 0.000 0.882 155 Q CB 1.022 29.682 28.738 -0.129 0.000 1.264 155 Q HN 0.302 nan 8.270 nan 0.000 0.446 156 N N 2.289 120.870 118.700 -0.198 0.000 2.520 156 N HA 0.283 5.023 4.740 -0.000 0.000 0.273 156 N C -1.102 174.208 175.510 -0.333 0.000 1.155 156 N CA 0.577 53.581 53.050 -0.077 0.000 0.967 156 N CB 0.587 39.122 38.487 0.079 0.000 1.092 156 N HN 0.325 nan 8.380 nan 0.000 0.457 157 F N 0.655 120.639 119.950 0.056 0.000 2.588 157 F HA 0.360 4.887 4.527 0.000 0.000 0.314 157 F C 0.010 175.852 175.800 0.069 0.000 1.069 157 F CA -1.053 56.968 58.000 0.036 0.000 0.931 157 F CB 1.284 40.281 39.000 -0.004 0.000 1.260 157 F HN 0.161 nan 8.300 nan 0.000 0.465 158 L N 3.637 124.988 121.223 0.214 0.000 2.265 158 L HA 0.497 4.837 4.340 -0.000 0.000 0.288 158 L C -0.584 176.336 176.870 0.084 0.000 1.058 158 L CA -0.179 54.725 54.840 0.106 0.000 0.809 158 L CB 0.722 42.799 42.059 0.030 0.000 1.179 158 L HN 0.684 nan 8.230 nan 0.000 0.429 159 M N 4.782 124.378 119.600 -0.007 0.000 2.180 159 M HA 0.362 4.842 4.480 -0.000 0.000 0.350 159 M C -0.746 175.467 176.300 -0.145 0.000 1.125 159 M CA -0.282 54.979 55.300 -0.064 0.000 1.031 159 M CB 0.865 33.386 32.600 -0.132 0.000 1.623 159 M HN 0.688 nan 8.290 nan 0.000 0.451 160 E N 5.276 125.424 120.200 -0.087 0.000 2.129 160 E HA 0.390 4.740 4.350 -0.000 0.000 0.268 160 E C -1.680 174.868 176.600 -0.088 0.000 0.900 160 E CA -0.491 55.838 56.400 -0.118 0.000 0.755 160 E CB 1.426 31.074 29.700 -0.086 0.000 1.117 160 E HN 0.783 nan 8.360 nan 0.000 0.410 161 I N 3.926 124.367 120.570 -0.215 0.000 2.336 161 I HA 0.349 4.518 4.170 -0.000 0.000 0.292 161 I C -1.110 174.930 176.117 -0.128 0.000 0.991 161 I CA -0.034 61.126 61.300 -0.233 0.000 1.227 161 I CB 1.354 39.035 38.000 -0.531 0.000 1.366 161 I HN 0.436 nan 8.210 nan 0.000 0.466 162 T N 8.214 122.833 114.554 0.108 0.000 2.881 162 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 162 T C -2.711 172.209 174.700 0.367 0.000 1.000 162 T CA -1.117 61.145 62.100 0.269 0.000 0.978 162 T CB 1.670 70.640 68.868 0.170 0.000 0.997 162 T HN 0.381 nan 8.240 nan 0.000 0.443 163 P HA 0.248 nan 4.420 nan 0.000 0.271 163 P C -0.834 176.564 177.300 0.164 0.000 1.216 163 P CA -0.311 62.958 63.100 0.281 0.000 0.771 163 P CB 0.667 32.449 31.700 0.137 0.000 0.864 164 V N 3.262 123.253 119.914 0.129 0.000 2.370 164 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 164 V C 1.071 177.198 176.094 0.054 0.000 1.023 164 V CA 0.614 62.965 62.300 0.086 0.000 0.857 164 V CB -0.386 31.484 31.823 0.079 0.000 0.985 164 V HN 0.765 nan 8.190 nan 0.000 0.443 165 Y N 2.524 122.850 120.300 0.043 0.000 4.569 165 Y HA 0.037 4.587 4.550 -0.000 0.000 0.237 165 Y C 0.929 176.839 175.900 0.016 0.000 1.090 165 Y CA 0.178 58.294 58.100 0.026 0.000 2.052 165 Y CB -2.340 36.132 38.460 0.020 0.000 1.621 165 Y HN 2.533 nan 8.280 nan 0.000 0.682 166 L N -1.518 119.714 121.223 0.015 0.000 3.272 166 L HA 0.478 4.818 4.340 -0.000 0.000 0.701 166 L C 0.710 177.576 176.870 -0.007 0.000 1.155 166 L CA 2.730 57.569 54.840 -0.001 0.000 1.249 166 L CB -3.131 38.925 42.059 -0.004 0.000 1.796 166 L HN 2.937 nan 8.230 nan 0.000 0.896 167 Q N -2.258 117.537 119.800 -0.009 0.000 2.506 167 Q HA 0.211 4.551 4.340 -0.000 0.000 0.268 167 Q C 1.517 177.518 176.000 0.002 0.000 1.002 167 Q CA 2.908 58.702 55.803 -0.016 0.000 1.052 167 Q CB -3.009 25.707 28.738 -0.036 0.000 1.383 167 Q HN 2.802 nan 8.270 nan 0.000 0.537 168 D N -2.092 118.318 120.400 0.016 0.000 2.354 168 D HA 0.523 5.163 4.640 -0.000 0.000 0.209 168 D C 1.092 177.415 176.300 0.037 0.000 1.015 168 D CA 2.600 56.612 54.000 0.020 0.000 0.867 168 D CB 0.043 40.852 40.800 0.016 0.000 0.933 168 D HN 2.188 nan 8.370 nan 0.000 0.520 169 E N -2.824 117.413 120.200 0.061 0.000 0.639 169 E HA 0.558 4.908 4.350 -0.000 0.000 0.146 169 E C -0.552 176.152 176.600 0.172 0.000 2.450 169 E CA 0.418 56.878 56.400 0.099 0.000 1.442 169 E CB -0.503 29.242 29.700 0.075 0.000 0.712 169 E HN 1.595 nan 8.360 nan 0.000 0.867 170 N N 1.058 119.874 118.700 0.193 0.000 2.928 170 N HA 0.585 5.324 4.740 -0.000 0.000 0.247 170 N C -1.937 173.675 175.510 0.170 0.000 1.141 170 N CA -0.042 53.168 53.050 0.268 0.000 0.977 170 N CB 1.572 40.342 38.487 0.470 0.000 1.663 170 N HN 1.310 nan 8.380 nan 0.000 0.509 171 D N -0.464 120.024 120.400 0.146 0.000 2.168 171 D HA 0.461 5.101 4.640 -0.000 0.000 0.246 171 D C -0.378 175.976 176.300 0.089 0.000 1.050 171 D CA -0.218 53.839 54.000 0.095 0.000 0.857 171 D CB 1.093 41.939 40.800 0.077 0.000 1.169 171 D HN 0.632 nan 8.370 nan 0.000 0.453 172 Q N 0.839 120.676 119.800 0.061 0.000 2.322 172 Q HA 0.351 4.691 4.340 -0.000 0.000 0.265 172 Q C -1.117 174.915 176.000 0.053 0.000 0.985 172 Q CA -0.646 55.195 55.803 0.064 0.000 0.849 172 Q CB 1.949 30.732 28.738 0.075 0.000 1.274 172 Q HN 0.601 nan 8.270 nan 0.000 0.449 173 H N 1.101 120.164 119.070 -0.011 0.000 2.511 173 H HA 0.470 5.026 4.556 -0.000 0.000 0.328 173 H C -0.882 174.432 175.328 -0.023 0.000 1.044 173 H CA -0.948 55.093 56.048 -0.012 0.000 1.212 173 H CB 1.092 30.851 29.762 -0.005 0.000 1.428 173 H HN 0.467 nan 8.280 nan 0.000 0.483 174 V N 3.682 123.681 119.914 0.141 0.000 2.459 174 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 174 V C -0.942 175.327 176.094 0.293 0.000 1.029 174 V CA -0.931 61.427 62.300 0.097 0.000 0.874 174 V CB 1.463 33.113 31.823 -0.288 0.000 0.985 174 V HN 0.454 nan 8.190 nan 0.000 0.438 175 L N 4.435 125.864 121.223 0.343 0.000 2.319 175 L HA 0.598 4.938 4.340 -0.000 0.000 0.281 175 L C 0.688 177.689 176.870 0.218 0.000 1.005 175 L CA 0.551 55.546 54.840 0.259 0.000 0.828 175 L CB 1.693 43.809 42.059 0.096 0.000 1.227 175 L HN 1.083 nan 8.230 nan 0.000 0.415 179 V N 1.158 120.981 119.914 -0.152 0.000 2.307 179 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 179 V C 2.542 178.583 176.094 -0.088 0.000 1.045 179 V CA 2.424 64.655 62.300 -0.114 0.000 1.024 179 V CB -0.787 30.962 31.823 -0.123 0.000 0.651 179 V HN 0.427 nan 8.190 nan 0.000 0.449 180 V N -0.734 119.125 119.914 -0.093 0.000 2.287 180 V HA -0.381 3.739 4.120 -0.000 0.000 0.248 180 V C 2.379 178.447 176.094 -0.043 0.000 1.053 180 V CA 2.487 64.753 62.300 -0.056 0.000 1.027 180 V CB -0.729 31.071 31.823 -0.038 0.000 0.646 180 V HN 0.429 nan 8.190 nan 0.000 0.447 181 M N -0.256 119.316 119.600 -0.047 0.000 2.088 181 M HA -0.265 4.215 4.480 -0.000 0.000 0.256 181 M C 2.425 178.702 176.300 -0.039 0.000 1.071 181 M CA 2.787 58.065 55.300 -0.038 0.000 1.097 181 M CB -0.605 31.970 32.600 -0.042 0.000 1.315 181 M HN 0.479 nan 8.290 nan 0.000 0.406 182 L N -1.051 120.144 121.223 -0.047 0.000 2.093 182 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 182 L C 2.219 179.067 176.870 -0.035 0.000 1.085 182 L CA 2.182 56.997 54.840 -0.042 0.000 0.755 182 L CB -1.698 40.332 42.059 -0.047 0.000 0.904 182 L HN 0.341 nan 8.230 nan 0.000 0.435 183 R N -0.833 119.645 120.500 -0.037 0.000 2.081 183 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 183 R C 2.690 178.975 176.300 -0.024 0.000 1.131 183 R CA 1.651 57.733 56.100 -0.030 0.000 0.960 183 R CB -0.104 30.177 30.300 -0.032 0.000 0.856 183 R HN 0.633 nan 8.270 nan 0.000 0.436 184 S N -0.886 114.800 115.700 -0.023 0.000 2.425 184 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 184 S C 1.875 176.465 174.600 -0.018 0.000 1.024 184 S CA 1.324 59.513 58.200 -0.018 0.000 0.951 184 S CB 0.103 63.295 63.200 -0.014 0.000 0.796 184 S HN 0.622 nan 8.310 nan 0.000 0.498 185 T N 1.284 115.825 114.554 -0.022 0.000 2.746 185 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 185 T C 1.977 176.665 174.700 -0.020 0.000 1.039 185 T CA 1.498 63.585 62.100 -0.021 0.000 1.142 185 T CB -1.163 67.690 68.868 -0.025 0.000 0.866 185 T HN 0.303 nan 8.240 nan 0.000 0.444 186 I N 2.914 123.472 120.570 -0.021 0.000 2.113 186 I HA -0.021 4.149 4.170 -0.000 0.000 0.242 186 I C 3.315 179.423 176.117 -0.016 0.000 1.064 186 I CA 3.628 64.916 61.300 -0.019 0.000 1.320 186 I CB -2.420 35.568 38.000 -0.020 0.000 1.028 186 I HN 0.813 nan 8.210 nan 0.000 0.406 187 R N -0.221 120.270 120.500 -0.015 0.000 2.208 187 R HA -0.050 4.290 4.340 -0.000 0.000 0.262 187 R C 1.963 178.257 176.300 -0.011 0.000 1.166 187 R CA 3.870 59.962 56.100 -0.012 0.000 0.987 187 R CB -2.350 27.943 30.300 -0.011 0.000 0.887 187 R HN 1.956 nan 8.270 nan 0.000 0.459 188 M N 0.000 119.593 119.600 -0.012 0.000 2.572 188 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 188 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 188 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 188 M HN 0.000 nan 8.290 nan 0.000 0.411