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 3pwq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNQLTAYTLR LGDNCLVLSQ RLGEWCGHAP ELEIDLALAN IGLDLLGQAR DATA SEQUENCE NFLSYAAELA GEGDEDTLAF TRDERQFSNL LLVEQPNGNF ADTIARQYFI DATA SEQUENCE DAWHVALFTR LMESRDPQLA AISAKAIKEA RYHLRFSRGW LERLGNGTDV DATA SEQUENCE SGQKMQQAIN KLWRFTAELF DADEIDIALS EEGIAVDPRT LRAAWEAEVF DATA SEQUENCE AGINEATLNV PQEQAYRTGG KKGLHTEHLG PMLAEMQYLQ RVLPGQQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.586 174.600 -0.024 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 2 N N 2.087 120.778 118.700 -0.016 0.000 2.084 2 N HA -0.046 4.695 4.740 0.001 0.000 0.190 2 N C 1.626 177.133 175.510 -0.005 0.000 1.030 2 N CA 1.747 54.789 53.050 -0.013 0.000 0.849 2 N CB -0.398 38.084 38.487 -0.008 0.000 1.012 2 N HN 0.615 nan 8.380 nan 0.000 0.423 3 Q N 0.093 119.893 119.800 0.001 0.000 2.124 3 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 3 Q C 1.970 177.993 176.000 0.038 0.000 0.977 3 Q CA 0.718 56.530 55.803 0.016 0.000 0.850 3 Q CB -0.139 28.600 28.738 0.002 0.000 0.901 3 Q HN 0.199 nan 8.270 nan 0.000 0.429 4 L N 0.462 121.693 121.223 0.014 0.000 2.046 4 L HA -0.152 4.188 4.340 0.001 0.000 0.208 4 L C 1.986 178.877 176.870 0.034 0.000 1.077 4 L CA 1.975 56.834 54.840 0.031 0.000 0.747 4 L CB -0.809 41.246 42.059 -0.006 0.000 0.896 4 L HN 0.132 nan 8.230 nan 0.000 0.432 5 T N -0.007 114.531 114.554 -0.027 0.000 2.652 5 T HA -0.185 4.166 4.350 0.001 0.000 0.267 5 T C 1.928 176.623 174.700 -0.009 0.000 1.039 5 T CA 1.501 63.567 62.100 -0.056 0.000 1.153 5 T CB -0.744 68.086 68.868 -0.063 0.000 0.863 5 T HN 0.506 nan 8.240 nan 0.000 0.428 6 A N 0.404 123.234 122.820 0.017 0.000 1.933 6 A HA -0.103 4.217 4.320 0.001 0.000 0.218 6 A C 2.127 179.742 177.584 0.052 0.000 1.175 6 A CA 1.530 53.580 52.037 0.021 0.000 0.628 6 A CB -1.023 17.993 19.000 0.027 0.000 0.814 6 A HN 0.594 nan 8.150 nan 0.000 0.444 7 Y N 1.376 121.662 120.300 -0.023 0.000 2.200 7 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 7 Y C 2.630 178.521 175.900 -0.015 0.000 1.137 7 Y CA 2.253 60.347 58.100 -0.009 0.000 1.163 7 Y CB -0.413 38.055 38.460 0.013 0.000 0.988 7 Y HN 0.347 nan 8.280 nan 0.000 0.518 8 T N 0.612 115.224 114.554 0.098 0.000 2.857 8 T HA -0.152 4.199 4.350 0.001 0.000 0.266 8 T C 1.765 176.449 174.700 -0.026 0.000 1.048 8 T CA 1.193 63.347 62.100 0.089 0.000 1.139 8 T CB -0.579 68.403 68.868 0.191 0.000 0.874 8 T HN 0.208 nan 8.240 nan 0.000 0.455 9 L N 1.454 122.653 121.223 -0.041 0.000 2.046 9 L HA 0.027 4.367 4.340 0.001 0.000 0.208 9 L C 2.475 179.265 176.870 -0.132 0.000 1.077 9 L CA 1.589 56.383 54.840 -0.078 0.000 0.747 9 L CB -0.640 41.364 42.059 -0.090 0.000 0.896 9 L HN 0.090 nan 8.230 nan 0.000 0.432 10 R N -1.042 119.363 120.500 -0.159 0.000 2.083 10 R HA -0.156 4.184 4.340 0.001 0.000 0.237 10 R C 2.254 178.432 176.300 -0.203 0.000 1.137 10 R CA 1.786 57.784 56.100 -0.169 0.000 0.951 10 R CB -0.512 29.673 30.300 -0.191 0.000 0.851 10 R HN 0.359 nan 8.270 nan 0.000 0.434 11 L N -0.673 120.331 121.223 -0.366 0.000 2.046 11 L HA -0.105 4.236 4.340 0.001 0.000 0.208 11 L C 2.586 179.248 176.870 -0.347 0.000 1.077 11 L CA 1.415 55.954 54.840 -0.501 0.000 0.747 11 L CB -0.873 40.513 42.059 -1.123 0.000 0.896 11 L HN 0.394 nan 8.230 nan 0.000 0.432 12 G N -0.226 108.445 108.800 -0.216 0.000 2.421 12 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 12 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 12 G C 1.145 176.065 174.900 0.034 0.000 1.171 12 G CA 0.930 46.071 45.100 0.069 0.000 0.775 12 G HN 0.285 nan 8.290 nan 0.000 0.543 13 D N 0.777 121.155 120.400 -0.037 0.000 2.117 13 D HA -0.087 4.553 4.640 0.001 0.000 0.197 13 D C 2.428 178.765 176.300 0.062 0.000 0.987 13 D CA 0.646 54.645 54.000 -0.002 0.000 0.829 13 D CB -0.233 40.533 40.800 -0.056 0.000 0.961 13 D HN 0.133 nan 8.370 nan 0.000 0.460 14 N N 0.227 118.947 118.700 0.034 0.000 2.043 14 N HA -0.135 4.605 4.740 0.001 0.000 0.193 14 N C 2.007 177.590 175.510 0.122 0.000 1.037 14 N CA 0.886 53.968 53.050 0.054 0.000 0.851 14 N CB -0.799 37.735 38.487 0.078 0.000 1.027 14 N HN 0.253 nan 8.380 nan 0.000 0.422 15 C N 0.467 119.872 119.300 0.175 0.000 2.440 15 C HA 0.047 4.507 4.460 0.001 0.000 0.278 15 C C 2.746 177.819 174.990 0.138 0.000 1.295 15 C CA -0.197 58.947 59.018 0.209 0.000 1.738 15 C CB -1.163 26.730 27.740 0.255 0.000 1.987 15 C HN 0.379 nan 8.230 nan 0.000 0.492 16 L N 1.114 122.404 121.223 0.112 0.000 1.994 16 L HA -0.066 4.274 4.340 0.001 0.000 0.208 16 L C 2.500 179.408 176.870 0.064 0.000 1.071 16 L CA 1.995 56.885 54.840 0.084 0.000 0.745 16 L CB -0.833 41.275 42.059 0.082 0.000 0.892 16 L HN 0.189 nan 8.230 nan 0.000 0.431 17 V N -0.493 119.462 119.914 0.067 0.000 2.427 17 V HA -0.240 3.880 4.120 0.001 0.000 0.248 17 V C 2.485 178.580 176.094 0.001 0.000 1.051 17 V CA 1.584 63.891 62.300 0.010 0.000 1.048 17 V CB -0.650 31.165 31.823 -0.013 0.000 0.666 17 V HN 0.490 nan 8.190 nan 0.000 0.456 18 L N -0.013 121.226 121.223 0.028 0.000 2.056 18 L HA -0.100 4.240 4.340 0.001 0.000 0.207 18 L C 2.632 179.527 176.870 0.042 0.000 1.078 18 L CA 2.219 57.078 54.840 0.030 0.000 0.749 18 L CB -0.876 41.217 42.059 0.057 0.000 0.901 18 L HN 0.307 nan 8.230 nan 0.000 0.433 19 S N -1.156 114.576 115.700 0.054 0.000 2.372 19 S HA -0.278 4.192 4.470 0.001 0.000 0.227 19 S C 2.006 176.632 174.600 0.043 0.000 1.044 19 S CA 1.610 59.840 58.200 0.049 0.000 1.050 19 S CB -0.243 62.991 63.200 0.056 0.000 0.901 19 S HN 0.577 nan 8.310 nan 0.000 0.447 20 Q N 0.427 120.243 119.800 0.026 0.000 2.061 20 Q HA -0.067 4.274 4.340 0.001 0.000 0.204 20 Q C 2.463 178.476 176.000 0.021 0.000 0.984 20 Q CA 1.204 57.014 55.803 0.013 0.000 0.846 20 Q CB -0.461 28.264 28.738 -0.023 0.000 0.902 20 Q HN 0.397 nan 8.270 nan 0.000 0.421 21 R N 0.546 121.059 120.500 0.021 0.000 2.083 21 R HA -0.066 4.274 4.340 0.001 0.000 0.237 21 R C 2.446 178.826 176.300 0.135 0.000 1.137 21 R CA 0.936 57.062 56.100 0.044 0.000 0.951 21 R CB -1.013 29.307 30.300 0.034 0.000 0.851 21 R HN 0.314 nan 8.270 nan 0.000 0.434 22 L N -0.484 120.828 121.223 0.147 0.000 2.191 22 L HA -0.070 4.270 4.340 0.001 0.000 0.212 22 L C 2.422 179.419 176.870 0.212 0.000 1.103 22 L CA 1.270 56.238 54.840 0.214 0.000 0.769 22 L CB -0.785 41.330 42.059 0.092 0.000 0.908 22 L HN 0.306 nan 8.230 nan 0.000 0.438 23 G N -0.175 108.700 108.800 0.126 0.000 2.432 23 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 23 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 23 G C 1.378 176.345 174.900 0.112 0.000 1.135 23 G CA 0.469 45.631 45.100 0.104 0.000 0.767 23 G HN 0.433 nan 8.290 nan 0.000 0.550 24 E N -0.855 119.390 120.200 0.074 0.000 2.338 24 E HA -0.080 4.270 4.350 0.001 0.000 0.197 24 E C 1.734 178.336 176.600 0.004 0.000 1.007 24 E CA 0.255 56.645 56.400 -0.018 0.000 0.849 24 E CB -0.127 29.486 29.700 -0.145 0.000 0.774 24 E HN 0.733 nan 8.360 nan 0.000 0.506 25 W N 0.375 121.729 121.300 0.090 0.000 3.047 25 W HA 0.060 4.720 4.660 0.001 0.000 0.250 25 W C 0.674 177.297 176.519 0.175 0.000 1.314 25 W CA -0.508 56.918 57.345 0.135 0.000 1.540 25 W CB 0.247 29.761 29.460 0.090 0.000 1.127 25 W HN -0.021 nan 8.180 nan 0.000 0.679 26 C N 1.595 121.095 119.300 0.334 0.000 2.648 26 C HA 0.403 4.864 4.460 0.001 0.000 0.406 26 C C 1.700 176.693 174.990 0.005 0.000 1.406 26 C CA 1.307 60.425 59.018 0.167 0.000 1.610 26 C CB -1.099 26.703 27.740 0.104 0.000 2.451 26 C HN 0.785 nan 8.230 nan 0.000 0.608 27 G N 5.414 114.182 108.800 -0.054 0.000 2.179 27 G HA2 -0.201 3.759 3.960 0.001 0.000 0.260 27 G HA3 -0.201 3.759 3.960 0.001 0.000 0.260 27 G C 0.372 175.064 174.900 -0.347 0.000 0.977 27 G CA 0.617 45.579 45.100 -0.231 0.000 0.641 27 G HN 0.938 nan 8.290 nan 0.000 0.533 28 H N -0.346 118.804 119.070 0.133 0.000 2.785 28 H HA 0.584 5.140 4.556 0.000 0.000 0.268 28 H C 1.454 176.963 175.328 0.302 0.000 1.153 28 H CA 0.375 56.509 56.048 0.144 0.000 1.111 28 H CB 0.490 30.271 29.762 0.033 0.000 1.633 28 H HN 0.670 nan 8.280 nan 0.000 0.576 29 A N 1.996 125.010 122.820 0.324 0.000 2.332 29 A HA 0.299 4.619 4.320 0.001 0.000 0.258 29 A C -1.046 176.533 177.584 -0.010 0.000 1.087 29 A CA -1.049 51.078 52.037 0.149 0.000 0.802 29 A CB 0.457 19.432 19.000 -0.042 0.000 1.042 29 A HN -0.011 nan 8.150 nan 0.000 0.489 30 P HA -0.015 nan 4.420 nan 0.000 0.220 30 P C -0.185 177.032 177.300 -0.139 0.000 1.148 30 P CA 1.268 64.250 63.100 -0.197 0.000 0.803 30 P CB 0.221 31.682 31.700 -0.399 0.000 0.782 31 E N -2.388 117.721 120.200 -0.152 0.000 2.383 31 E HA 0.211 4.561 4.350 0.001 0.000 0.275 31 E C 0.030 176.608 176.600 -0.036 0.000 0.918 31 E CA -0.854 55.509 56.400 -0.063 0.000 0.764 31 E CB 1.443 31.129 29.700 -0.023 0.000 1.252 31 E HN -0.251 nan 8.360 nan 0.000 0.449 32 L N 1.698 122.918 121.223 -0.005 0.000 2.042 32 L HA -0.181 4.159 4.340 0.001 0.000 0.210 32 L C 1.653 178.537 176.870 0.023 0.000 1.076 32 L CA 2.163 57.007 54.840 0.006 0.000 0.749 32 L CB -0.270 41.796 42.059 0.012 0.000 0.893 32 L HN 0.573 nan 8.230 nan 0.000 0.432 33 E N -0.162 120.068 120.200 0.050 0.000 2.118 33 E HA -0.205 4.145 4.350 0.001 0.000 0.195 33 E C 2.172 178.843 176.600 0.118 0.000 0.992 33 E CA 1.907 58.363 56.400 0.094 0.000 0.804 33 E CB -0.342 29.440 29.700 0.137 0.000 0.741 33 E HN 0.588 nan 8.360 nan 0.000 0.458 34 I N 0.792 121.410 120.570 0.080 0.000 2.286 34 I HA -0.220 3.950 4.170 0.001 0.000 0.245 34 I C 1.925 178.032 176.117 -0.017 0.000 1.104 34 I CA 0.916 62.247 61.300 0.051 0.000 1.397 34 I CB -0.244 37.630 38.000 -0.210 0.000 1.072 34 I HN 0.075 nan 8.210 nan 0.000 0.417 35 D N 1.021 121.406 120.400 -0.025 0.000 2.106 35 D HA -0.221 4.419 4.640 0.001 0.000 0.191 35 D C 2.125 178.419 176.300 -0.009 0.000 0.997 35 D CA 1.518 55.517 54.000 -0.002 0.000 0.834 35 D CB -0.141 40.665 40.800 0.011 0.000 0.956 35 D HN 0.169 nan 8.370 nan 0.000 0.448 36 L N 0.937 122.159 121.223 -0.002 0.000 2.012 36 L HA -0.170 4.170 4.340 0.001 0.000 0.210 36 L C 2.253 179.093 176.870 -0.049 0.000 1.073 36 L CA 2.292 57.127 54.840 -0.009 0.000 0.748 36 L CB -0.685 41.382 42.059 0.014 0.000 0.891 36 L HN -0.023 nan 8.230 nan 0.000 0.431 37 A N -0.506 122.269 122.820 -0.074 0.000 1.877 37 A HA -0.162 4.158 4.320 0.001 0.000 0.216 37 A C 2.247 179.617 177.584 -0.357 0.000 1.186 37 A CA 1.994 53.883 52.037 -0.245 0.000 0.620 37 A CB -0.969 17.813 19.000 -0.362 0.000 0.822 37 A HN 0.510 nan 8.150 nan 0.000 0.443 38 L N -0.730 120.324 121.223 -0.282 0.000 2.042 38 L HA -0.226 4.114 4.340 0.001 0.000 0.210 38 L C 3.112 179.916 176.870 -0.109 0.000 1.076 38 L CA 1.173 55.885 54.840 -0.214 0.000 0.749 38 L CB -0.673 41.304 42.059 -0.136 0.000 0.893 38 L HN 0.448 nan 8.230 nan 0.000 0.432 39 A N 0.258 123.044 122.820 -0.056 0.000 1.940 39 A HA -0.268 4.053 4.320 0.001 0.000 0.219 39 A C 2.088 179.648 177.584 -0.040 0.000 1.176 39 A CA 2.226 54.251 52.037 -0.021 0.000 0.631 39 A CB -0.705 18.293 19.000 -0.002 0.000 0.814 39 A HN 0.478 nan 8.150 nan 0.000 0.446 40 N N 0.178 118.836 118.700 -0.069 0.000 2.142 40 N HA -0.075 4.666 4.740 0.001 0.000 0.186 40 N C 1.482 176.960 175.510 -0.053 0.000 1.023 40 N CA 1.755 54.771 53.050 -0.057 0.000 0.852 40 N CB -0.378 38.070 38.487 -0.064 0.000 0.998 40 N HN 0.526 nan 8.380 nan 0.000 0.424 41 I N -0.247 120.241 120.570 -0.137 0.000 2.252 41 I HA -0.120 4.050 4.170 0.001 0.000 0.245 41 I C 2.324 178.347 176.117 -0.157 0.000 1.102 41 I CA 1.143 62.297 61.300 -0.242 0.000 1.385 41 I CB -0.723 37.023 38.000 -0.423 0.000 1.064 41 I HN 0.213 nan 8.210 nan 0.000 0.414 42 G N 1.160 109.906 108.800 -0.089 0.000 2.440 42 G HA2 -0.273 3.687 3.960 0.001 0.000 0.218 42 G HA3 -0.273 3.687 3.960 0.001 0.000 0.218 42 G C 1.646 176.551 174.900 0.010 0.000 1.154 42 G CA 0.681 45.769 45.100 -0.020 0.000 0.767 42 G HN 0.239 nan 8.290 nan 0.000 0.552 43 L N 0.880 122.106 121.223 0.006 0.000 2.027 43 L HA 0.038 4.378 4.340 0.001 0.000 0.206 43 L C 2.205 179.097 176.870 0.038 0.000 1.074 43 L CA 2.013 56.865 54.840 0.021 0.000 0.745 43 L CB -0.597 41.467 42.059 0.009 0.000 0.898 43 L HN 0.082 nan 8.230 nan 0.000 0.433 44 D N -0.243 120.194 120.400 0.061 0.000 2.103 44 D HA -0.246 4.395 4.640 0.001 0.000 0.190 44 D C 2.321 178.692 176.300 0.117 0.000 0.997 44 D CA 1.974 56.040 54.000 0.111 0.000 0.833 44 D CB -0.458 40.513 40.800 0.284 0.000 0.961 44 D HN 0.343 nan 8.370 nan 0.000 0.447 45 L N 0.045 121.345 121.223 0.129 0.000 2.042 45 L HA -0.188 4.152 4.340 0.001 0.000 0.210 45 L C 2.479 179.417 176.870 0.113 0.000 1.076 45 L CA 0.498 55.423 54.840 0.143 0.000 0.749 45 L CB -0.408 41.725 42.059 0.123 0.000 0.893 45 L HN 0.085 nan 8.230 nan 0.000 0.432 46 L N 0.378 121.648 121.223 0.079 0.000 2.042 46 L HA -0.110 4.230 4.340 0.001 0.000 0.210 46 L C 2.378 179.283 176.870 0.059 0.000 1.076 46 L CA 2.160 57.041 54.840 0.068 0.000 0.749 46 L CB -1.204 40.888 42.059 0.054 0.000 0.893 46 L HN 0.160 nan 8.230 nan 0.000 0.432 47 G N -1.399 107.425 108.800 0.041 0.000 2.446 47 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 47 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 47 G C 1.436 176.329 174.900 -0.012 0.000 1.168 47 G CA 0.882 45.987 45.100 0.008 0.000 0.771 47 G HN 0.567 nan 8.290 nan 0.000 0.551 48 Q N 0.255 120.063 119.800 0.014 0.000 2.124 48 Q HA 0.047 4.387 4.340 0.001 0.000 0.202 48 Q C 2.989 179.082 176.000 0.155 0.000 0.977 48 Q CA 1.199 57.007 55.803 0.010 0.000 0.850 48 Q CB -0.279 28.526 28.738 0.110 0.000 0.901 48 Q HN 0.481 nan 8.270 nan 0.000 0.429 49 A N 1.429 124.358 122.820 0.183 0.000 1.902 49 A HA -0.210 4.110 4.320 0.001 0.000 0.217 49 A C 2.019 179.682 177.584 0.133 0.000 1.181 49 A CA 1.393 53.548 52.037 0.196 0.000 0.623 49 A CB -0.400 18.676 19.000 0.127 0.000 0.818 49 A HN 0.211 nan 8.150 nan 0.000 0.443 50 R N -0.245 120.297 120.500 0.070 0.000 2.081 50 R HA -0.139 4.201 4.340 0.001 0.000 0.235 50 R C 2.008 178.319 176.300 0.019 0.000 1.131 50 R CA 1.746 57.873 56.100 0.044 0.000 0.960 50 R CB -0.494 29.824 30.300 0.030 0.000 0.856 50 R HN 0.726 nan 8.270 nan 0.000 0.436 51 N N -0.158 118.509 118.700 -0.055 0.000 2.106 51 N HA -0.129 4.612 4.740 0.001 0.000 0.188 51 N C 1.458 176.906 175.510 -0.104 0.000 1.029 51 N CA 1.088 54.043 53.050 -0.157 0.000 0.848 51 N CB -0.181 38.097 38.487 -0.348 0.000 1.007 51 N HN 0.034 nan 8.380 nan 0.000 0.423 52 F N 0.788 120.770 119.950 0.053 0.000 2.134 52 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 52 F C 1.905 177.756 175.800 0.085 0.000 1.097 52 F CA 0.677 58.734 58.000 0.095 0.000 1.264 52 F CB -0.415 38.626 39.000 0.069 0.000 1.001 52 F HN 0.001 nan 8.300 nan 0.000 0.479 53 L N -0.827 120.524 121.223 0.214 0.000 2.109 53 L HA -0.122 4.219 4.340 0.001 0.000 0.207 53 L C 2.457 179.386 176.870 0.097 0.000 1.086 53 L CA 1.421 56.327 54.840 0.110 0.000 0.760 53 L CB -1.350 40.742 42.059 0.054 0.000 0.910 53 L HN -0.029 nan 8.230 nan 0.000 0.437 54 S N -1.646 114.116 115.700 0.104 0.000 2.368 54 S HA -0.222 4.249 4.470 0.001 0.000 0.225 54 S C 1.917 176.613 174.600 0.160 0.000 1.030 54 S CA 1.045 59.305 58.200 0.100 0.000 0.999 54 S CB -0.457 62.785 63.200 0.070 0.000 0.844 54 S HN 0.419 nan 8.310 nan 0.000 0.459 55 Y N 2.488 122.805 120.300 0.028 0.000 2.181 55 Y HA -0.053 4.497 4.550 0.001 0.000 0.288 55 Y C 2.449 178.384 175.900 0.057 0.000 1.146 55 Y CA 0.589 58.713 58.100 0.040 0.000 1.164 55 Y CB -1.116 37.374 38.460 0.049 0.000 0.982 55 Y HN 0.203 nan 8.280 nan 0.000 0.515 56 A N 0.302 123.134 122.820 0.020 0.000 1.908 56 A HA -0.141 4.180 4.320 0.001 0.000 0.218 56 A C 2.494 180.040 177.584 -0.064 0.000 1.181 56 A CA 2.202 54.191 52.037 -0.078 0.000 0.627 56 A CB -1.416 17.574 19.000 -0.017 0.000 0.818 56 A HN 0.544 nan 8.150 nan 0.000 0.445 57 A N -0.898 121.919 122.820 -0.005 0.000 1.898 57 A HA 0.117 4.437 4.320 0.001 0.000 0.216 57 A C 2.164 179.750 177.584 0.004 0.000 1.181 57 A CA 2.250 54.289 52.037 0.004 0.000 0.620 57 A CB -1.060 17.958 19.000 0.029 0.000 0.819 57 A HN 0.743 nan 8.150 nan 0.000 0.442 58 E N 0.207 120.423 120.200 0.026 0.000 2.051 58 E HA -0.140 4.210 4.350 0.001 0.000 0.192 58 E C 1.952 178.545 176.600 -0.011 0.000 0.991 58 E CA 1.467 57.892 56.400 0.043 0.000 0.799 58 E CB -0.985 28.797 29.700 0.136 0.000 0.748 58 E HN 0.618 nan 8.360 nan 0.000 0.449 59 L N -0.189 120.970 121.223 -0.107 0.000 2.079 59 L HA -0.087 4.254 4.340 0.001 0.000 0.210 59 L C 3.017 179.842 176.870 -0.075 0.000 1.081 59 L CA 1.269 56.023 54.840 -0.143 0.000 0.752 59 L CB -0.240 41.641 42.059 -0.298 0.000 0.896 59 L HN 0.446 nan 8.230 nan 0.000 0.433 60 A N -0.754 122.030 122.820 -0.060 0.000 2.119 60 A HA 0.199 4.520 4.320 0.001 0.000 0.216 60 A C 1.874 179.448 177.584 -0.016 0.000 1.152 60 A CA 0.907 52.923 52.037 -0.035 0.000 0.708 60 A CB -0.445 18.536 19.000 -0.032 0.000 0.805 60 A HN 0.537 nan 8.150 nan 0.000 0.460 61 G N -0.587 108.208 108.800 -0.009 0.000 2.143 61 G HA2 -0.239 3.721 3.960 0.001 0.000 0.249 61 G HA3 -0.239 3.721 3.960 0.001 0.000 0.249 61 G C -0.151 174.754 174.900 0.008 0.000 0.981 61 G CA 0.670 45.772 45.100 0.003 0.000 0.665 61 G HN 1.239 nan 8.290 nan 0.000 0.528 62 E N -1.729 118.475 120.200 0.008 0.000 2.390 62 E HA 0.614 4.964 4.350 0.001 0.000 0.280 62 E C 0.451 177.062 176.600 0.018 0.000 0.992 62 E CA -0.462 55.946 56.400 0.014 0.000 0.790 62 E CB 1.478 31.185 29.700 0.012 0.000 1.248 62 E HN 1.845 nan 8.360 nan 0.000 0.447 63 G N 1.626 110.442 108.800 0.027 0.000 2.725 63 G HA2 0.060 4.020 3.960 0.001 0.000 0.220 63 G HA3 0.060 4.020 3.960 0.001 0.000 0.220 63 G C -0.939 173.986 174.900 0.043 0.000 1.357 63 G CA 0.238 45.361 45.100 0.037 0.000 0.866 63 G HN 1.133 nan 8.290 nan 0.000 0.548 64 D N -2.408 118.025 120.400 0.055 0.000 2.812 64 D HA 0.452 5.093 4.640 0.001 0.000 0.318 64 D C 1.361 177.700 176.300 0.065 0.000 1.234 64 D CA 0.272 54.309 54.000 0.062 0.000 0.989 64 D CB -0.213 40.631 40.800 0.072 0.000 1.442 64 D HN 0.814 nan 8.370 nan 0.000 0.537 65 E N -0.031 120.212 120.200 0.072 0.000 2.114 65 E HA -0.311 4.040 4.350 0.001 0.000 0.199 65 E C 0.439 177.098 176.600 0.098 0.000 1.008 65 E CA 1.685 58.127 56.400 0.070 0.000 0.810 65 E CB -0.363 29.383 29.700 0.077 0.000 0.739 65 E HN 0.372 nan 8.360 nan 0.000 0.456 66 D N 0.712 121.215 120.400 0.171 0.000 2.149 66 D HA -0.110 4.530 4.640 0.001 0.000 0.201 66 D C 2.340 178.827 176.300 0.311 0.000 0.972 66 D CA 2.246 56.443 54.000 0.328 0.000 0.835 66 D CB -0.418 40.569 40.800 0.312 0.000 0.966 66 D HN 0.498 nan 8.370 nan 0.000 0.476 67 T N -0.773 113.888 114.554 0.178 0.000 2.867 67 T HA -0.054 4.296 4.350 0.001 0.000 0.268 67 T C 2.318 177.071 174.700 0.088 0.000 1.057 67 T CA 0.554 62.738 62.100 0.140 0.000 1.136 67 T CB -0.524 68.399 68.868 0.092 0.000 0.874 67 T HN 0.081 nan 8.240 nan 0.000 0.466 68 L N 0.659 121.902 121.223 0.033 0.000 2.109 68 L HA 0.143 4.483 4.340 0.001 0.000 0.207 68 L C 3.268 180.067 176.870 -0.118 0.000 1.086 68 L CA 1.138 55.944 54.840 -0.057 0.000 0.760 68 L CB -0.584 41.428 42.059 -0.079 0.000 0.910 68 L HN 0.411 nan 8.230 nan 0.000 0.437 69 A N -0.725 122.019 122.820 -0.126 0.000 1.898 69 A HA -0.073 4.247 4.320 0.001 0.000 0.214 69 A C 1.708 179.112 177.584 -0.301 0.000 1.183 69 A CA 1.222 53.076 52.037 -0.306 0.000 0.622 69 A CB -0.355 18.242 19.000 -0.672 0.000 0.824 69 A HN 0.360 nan 8.150 nan 0.000 0.444 70 F N -0.612 119.407 119.950 0.115 0.000 2.704 70 F HA 0.122 4.649 4.527 0.000 0.000 0.304 70 F C 2.094 177.947 175.800 0.088 0.000 1.094 70 F CA 1.102 59.155 58.000 0.089 0.000 1.275 70 F CB 0.405 39.428 39.000 0.037 0.000 1.073 70 F HN 0.273 nan 8.300 nan 0.000 0.586 71 T N -3.127 111.559 114.554 0.221 0.000 3.003 71 T HA 0.304 4.654 4.350 0.001 0.000 0.261 71 T C 0.796 175.575 174.700 0.132 0.000 1.003 71 T CA -0.263 61.933 62.100 0.160 0.000 0.917 71 T CB 0.135 69.079 68.868 0.128 0.000 1.084 71 T HN -0.098 nan 8.240 nan 0.000 0.522 72 R N 2.421 123.013 120.500 0.153 0.000 2.531 72 R HA 0.498 4.839 4.340 0.001 0.000 0.273 72 R C -0.287 176.161 176.300 0.247 0.000 1.070 72 R CA -0.478 55.722 56.100 0.168 0.000 1.112 72 R CB 0.541 30.896 30.300 0.093 0.000 1.049 72 R HN 0.511 nan 8.270 nan 0.000 0.508 73 D N -0.458 120.057 120.400 0.191 0.000 2.487 73 D HA -0.021 4.619 4.640 0.001 0.000 0.262 73 D C 0.662 177.060 176.300 0.163 0.000 1.130 73 D CA -0.657 53.423 54.000 0.134 0.000 1.038 73 D CB 0.424 41.271 40.800 0.078 0.000 1.142 73 D HN 0.623 nan 8.370 nan 0.000 0.575 74 E N -0.391 119.828 120.200 0.031 0.000 2.160 74 E HA -0.232 4.119 4.350 0.001 0.000 0.195 74 E C 1.435 178.132 176.600 0.161 0.000 0.991 74 E CA 0.646 57.041 56.400 -0.008 0.000 0.810 74 E CB -0.189 29.459 29.700 -0.087 0.000 0.742 74 E HN 0.209 nan 8.360 nan 0.000 0.466 75 R N 0.518 121.107 120.500 0.148 0.000 2.280 75 R HA 0.005 4.345 4.340 0.001 0.000 0.207 75 R C 1.522 177.917 176.300 0.158 0.000 1.043 75 R CA 0.854 57.047 56.100 0.154 0.000 1.006 75 R CB -0.019 30.336 30.300 0.092 0.000 0.885 75 R HN 0.495 nan 8.270 nan 0.000 0.467 76 Q N -1.288 118.622 119.800 0.184 0.000 2.352 76 Q HA 0.171 4.512 4.340 0.001 0.000 0.212 76 Q C -0.213 175.860 176.000 0.120 0.000 0.888 76 Q CA -0.158 55.721 55.803 0.127 0.000 0.934 76 Q CB 0.457 29.244 28.738 0.082 0.000 1.093 76 Q HN 0.095 nan 8.270 nan 0.000 0.523 77 F N 0.951 120.930 119.950 0.048 0.000 2.418 77 F HA 0.022 4.548 4.527 -0.001 0.000 0.341 77 F C 1.055 176.969 175.800 0.190 0.000 1.120 77 F CA 0.235 58.254 58.000 0.031 0.000 1.232 77 F CB 1.208 40.126 39.000 -0.137 0.000 1.175 77 F HN -0.074 nan 8.300 nan 0.000 0.569 78 S N 0.962 116.771 115.700 0.181 0.000 2.952 78 S HA 0.116 4.586 4.470 0.001 0.000 0.251 78 S C -0.293 174.361 174.600 0.091 0.000 1.021 78 S CA -0.894 57.378 58.200 0.120 0.000 1.067 78 S CB -0.744 62.453 63.200 -0.005 0.000 1.002 78 S HN 0.640 nan 8.310 nan 0.000 0.574 79 N N 1.949 120.760 118.700 0.184 0.000 2.415 79 N HA 0.186 4.926 4.740 0.001 0.000 0.248 79 N C -0.094 175.439 175.510 0.038 0.000 1.271 79 N CA -0.428 52.673 53.050 0.085 0.000 0.913 79 N CB 0.613 39.158 38.487 0.098 0.000 1.129 79 N HN 0.298 nan 8.380 nan 0.000 0.444 80 L N 1.042 122.194 121.223 -0.119 0.000 2.485 80 L HA -0.024 4.316 4.340 0.001 0.000 0.275 80 L C 2.008 178.776 176.870 -0.170 0.000 1.207 80 L CA -0.363 54.343 54.840 -0.222 0.000 0.855 80 L CB 0.296 42.105 42.059 -0.416 0.000 1.114 80 L HN 0.493 nan 8.230 nan 0.000 0.485 81 L N 2.041 123.154 121.223 -0.184 0.000 2.127 81 L HA -0.245 4.095 4.340 0.001 0.000 0.211 81 L C 2.185 178.775 176.870 -0.465 0.000 1.089 81 L CA 0.629 55.323 54.840 -0.244 0.000 0.757 81 L CB -0.395 41.563 42.059 -0.169 0.000 0.899 81 L HN 0.620 nan 8.230 nan 0.000 0.434 82 L N 0.169 121.157 121.223 -0.392 0.000 2.079 82 L HA -0.160 4.181 4.340 0.001 0.000 0.210 82 L C 2.479 179.176 176.870 -0.288 0.000 1.081 82 L CA 1.915 56.542 54.840 -0.356 0.000 0.752 82 L CB -0.461 41.444 42.059 -0.256 0.000 0.896 82 L HN 0.247 nan 8.230 nan 0.000 0.433 83 V N -2.182 117.592 119.914 -0.234 0.000 3.217 83 V HA -0.065 4.056 4.120 0.001 0.000 0.264 83 V C 1.827 177.827 176.094 -0.157 0.000 1.135 83 V CA 1.247 63.454 62.300 -0.156 0.000 1.142 83 V CB -1.033 30.729 31.823 -0.102 0.000 0.754 83 V HN 0.730 nan 8.190 nan 0.000 0.484 84 E N -0.452 119.620 120.200 -0.213 0.000 2.474 84 E HA 0.090 4.440 4.350 0.001 0.000 0.195 84 E C 0.301 176.729 176.600 -0.287 0.000 1.039 84 E CA -0.510 55.768 56.400 -0.203 0.000 0.881 84 E CB -0.023 29.575 29.700 -0.170 0.000 0.970 84 E HN 0.571 nan 8.360 nan 0.000 0.486 85 Q N 2.389 121.965 119.800 -0.374 0.000 2.395 85 Q HA 0.191 4.531 4.340 0.001 0.000 0.271 85 Q C -2.135 173.681 176.000 -0.306 0.000 1.026 85 Q CA -1.892 53.631 55.803 -0.467 0.000 0.900 85 Q CB 0.261 28.760 28.738 -0.397 0.000 1.266 85 Q HN 0.154 nan 8.270 nan 0.000 0.430 86 P HA 0.070 nan 4.420 nan 0.000 0.272 86 P C 0.428 177.688 177.300 -0.067 0.000 1.230 86 P CA -0.272 62.751 63.100 -0.129 0.000 0.788 86 P CB 0.600 32.269 31.700 -0.053 0.000 0.949 87 N N 0.640 119.318 118.700 -0.037 0.000 2.223 87 N HA -0.102 4.638 4.740 0.001 0.000 0.185 87 N C 1.462 177.028 175.510 0.094 0.000 1.016 87 N CA 1.513 54.600 53.050 0.062 0.000 0.863 87 N CB -0.937 37.512 38.487 -0.064 0.000 0.983 87 N HN 0.683 nan 8.380 nan 0.000 0.429 88 G N 1.246 110.051 108.800 0.009 0.000 2.627 88 G HA2 -0.398 3.562 3.960 0.001 0.000 0.312 88 G HA3 -0.398 3.562 3.960 0.001 0.000 0.312 88 G C 0.182 175.138 174.900 0.095 0.000 1.299 88 G CA 0.799 45.919 45.100 0.034 0.000 0.989 88 G HN 0.653 nan 8.290 nan 0.000 0.547 89 N N -0.848 117.941 118.700 0.148 0.000 2.418 89 N HA 0.520 5.260 4.740 0.001 0.000 0.283 89 N C 1.000 176.745 175.510 0.392 0.000 1.267 89 N CA 0.219 53.422 53.050 0.255 0.000 0.975 89 N CB 0.071 38.663 38.487 0.174 0.000 1.167 89 N HN 0.561 nan 8.380 nan 0.000 0.581 90 F N -0.433 119.659 119.950 0.236 0.000 2.216 90 F HA 0.061 4.588 4.527 0.000 0.000 0.300 90 F C 2.179 177.949 175.800 -0.050 0.000 1.085 90 F CA 1.459 59.473 58.000 0.023 0.000 1.326 90 F CB -0.671 38.228 39.000 -0.168 0.000 1.027 90 F HN 0.616 nan 8.300 nan 0.000 0.497 91 A N -0.066 122.728 122.820 -0.044 0.000 1.898 91 A HA -0.165 4.155 4.320 0.001 0.000 0.216 91 A C 2.062 179.568 177.584 -0.131 0.000 1.181 91 A CA 1.773 53.733 52.037 -0.128 0.000 0.620 91 A CB -0.922 18.074 19.000 -0.007 0.000 0.819 91 A HN 0.399 nan 8.150 nan 0.000 0.442 92 D N -0.498 119.885 120.400 -0.030 0.000 2.149 92 D HA -0.118 4.523 4.640 0.001 0.000 0.198 92 D C 1.861 178.128 176.300 -0.055 0.000 0.990 92 D CA 1.909 55.901 54.000 -0.012 0.000 0.839 92 D CB -0.510 40.319 40.800 0.047 0.000 0.948 92 D HN 0.388 nan 8.370 nan 0.000 0.460 93 T N 1.186 115.703 114.554 -0.061 0.000 2.812 93 T HA -0.041 4.309 4.350 0.001 0.000 0.264 93 T C 2.014 176.570 174.700 -0.241 0.000 1.042 93 T CA 0.149 62.201 62.100 -0.079 0.000 1.140 93 T CB 0.140 69.018 68.868 0.018 0.000 0.870 93 T HN 0.046 nan 8.240 nan 0.000 0.445 94 I N 1.789 122.089 120.570 -0.449 0.000 2.226 94 I HA -0.103 4.067 4.170 0.001 0.000 0.245 94 I C 2.896 178.874 176.117 -0.232 0.000 1.100 94 I CA 1.073 62.132 61.300 -0.400 0.000 1.374 94 I CB -1.591 36.062 38.000 -0.577 0.000 1.057 94 I HN 0.166 nan 8.210 nan 0.000 0.413 95 A N 0.870 123.532 122.820 -0.263 0.000 1.865 95 A HA -0.273 4.047 4.320 0.001 0.000 0.217 95 A C 2.564 179.828 177.584 -0.534 0.000 1.191 95 A CA 2.115 53.909 52.037 -0.404 0.000 0.623 95 A CB -0.787 18.014 19.000 -0.333 0.000 0.826 95 A HN 0.374 nan 8.150 nan 0.000 0.444 96 R N -1.054 119.282 120.500 -0.274 0.000 2.083 96 R HA -0.239 4.101 4.340 0.001 0.000 0.237 96 R C 2.392 178.667 176.300 -0.043 0.000 1.137 96 R CA 2.050 58.070 56.100 -0.134 0.000 0.951 96 R CB -0.315 29.943 30.300 -0.071 0.000 0.851 96 R HN 0.525 nan 8.270 nan 0.000 0.434 97 Q N -0.375 119.413 119.800 -0.020 0.000 2.061 97 Q HA -0.220 4.120 4.340 0.001 0.000 0.204 97 Q C 1.752 177.865 176.000 0.189 0.000 0.984 97 Q CA 1.947 57.799 55.803 0.083 0.000 0.846 97 Q CB -0.610 28.187 28.738 0.098 0.000 0.902 97 Q HN 0.486 nan 8.270 nan 0.000 0.421 98 Y N -0.223 120.084 120.300 0.010 0.000 2.097 98 Y HA -0.243 4.307 4.550 0.001 0.000 0.282 98 Y C 1.664 177.751 175.900 0.313 0.000 1.152 98 Y CA 1.640 59.802 58.100 0.104 0.000 1.136 98 Y CB -0.596 37.863 38.460 -0.003 0.000 0.975 98 Y HN 0.148 nan 8.280 nan 0.000 0.498 99 F N -0.213 119.816 119.950 0.132 0.000 2.126 99 F HA -0.256 4.271 4.527 0.000 0.000 0.299 99 F C 2.461 178.397 175.800 0.226 0.000 1.096 99 F CA 0.728 58.857 58.000 0.216 0.000 1.255 99 F CB -1.250 37.920 39.000 0.282 0.000 0.997 99 F HN 0.104 nan 8.300 nan 0.000 0.479 100 I N 0.053 120.777 120.570 0.257 0.000 2.353 100 I HA -0.203 3.967 4.170 0.001 0.000 0.248 100 I C 1.945 178.136 176.117 0.123 0.000 1.119 100 I CA 1.243 62.578 61.300 0.059 0.000 1.417 100 I CB -1.097 36.871 38.000 -0.054 0.000 1.078 100 I HN 0.065 nan 8.210 nan 0.000 0.421 101 D N 1.251 121.795 120.400 0.240 0.000 2.097 101 D HA -0.105 4.536 4.640 0.001 0.000 0.197 101 D C 2.296 178.767 176.300 0.284 0.000 0.984 101 D CA 1.539 55.739 54.000 0.333 0.000 0.826 101 D CB -0.171 40.855 40.800 0.375 0.000 0.973 101 D HN 0.246 nan 8.370 nan 0.000 0.460 102 A N 0.467 123.399 122.820 0.187 0.000 1.892 102 A HA -0.212 4.109 4.320 0.001 0.000 0.218 102 A C 2.196 179.994 177.584 0.356 0.000 1.188 102 A CA 1.749 53.865 52.037 0.131 0.000 0.631 102 A CB -1.329 17.536 19.000 -0.225 0.000 0.822 102 A HN 0.401 nan 8.150 nan 0.000 0.447 103 W N -0.014 121.467 121.300 0.302 0.000 2.355 103 W HA -0.188 4.472 4.660 0.000 0.000 0.309 103 W C 2.290 178.802 176.519 -0.010 0.000 1.206 103 W CA 2.119 59.547 57.345 0.138 0.000 1.284 103 W CB -0.596 28.781 29.460 -0.139 0.000 1.145 103 W HN 0.606 nan 8.180 nan 0.000 0.502 104 H N -1.631 117.497 119.070 0.097 0.000 2.319 104 H HA -0.216 4.340 4.556 0.000 0.000 0.299 104 H C 2.191 177.371 175.328 -0.247 0.000 1.092 104 H CA 1.949 57.837 56.048 -0.266 0.000 1.302 104 H CB -0.301 29.545 29.762 0.141 0.000 1.373 104 H HN -0.040 nan 8.280 nan 0.000 0.497 105 V N 0.830 120.836 119.914 0.153 0.000 2.255 105 V HA -0.310 3.810 4.120 0.001 0.000 0.247 105 V C 2.672 178.779 176.094 0.023 0.000 1.051 105 V CA 1.736 64.112 62.300 0.128 0.000 1.018 105 V CB -0.930 30.978 31.823 0.141 0.000 0.641 105 V HN 0.562 nan 8.190 nan 0.000 0.445 106 A N -0.326 122.481 122.820 -0.022 0.000 1.908 106 A HA -0.226 4.094 4.320 0.001 0.000 0.218 106 A C 2.175 179.648 177.584 -0.184 0.000 1.181 106 A CA 2.325 54.322 52.037 -0.066 0.000 0.627 106 A CB -0.584 18.408 19.000 -0.013 0.000 0.818 106 A HN 0.482 nan 8.150 nan 0.000 0.445 107 L N -1.720 119.244 121.223 -0.431 0.000 2.005 107 L HA -0.008 4.332 4.340 0.001 0.000 0.207 107 L C 2.127 178.854 176.870 -0.239 0.000 1.072 107 L CA 2.003 56.516 54.840 -0.545 0.000 0.744 107 L CB -0.670 40.716 42.059 -1.122 0.000 0.895 107 L HN 0.294 nan 8.230 nan 0.000 0.433 108 F N -0.148 119.761 119.950 -0.069 0.000 2.259 108 F HA -0.076 4.451 4.527 0.000 0.000 0.298 108 F C 2.480 178.280 175.800 0.000 0.000 1.088 108 F CA 1.251 59.246 58.000 -0.008 0.000 1.358 108 F CB -1.785 37.223 39.000 0.013 0.000 1.040 108 F HN 0.058 nan 8.300 nan 0.000 0.505 109 T N 0.084 114.730 114.554 0.152 0.000 2.665 109 T HA -0.209 4.141 4.350 0.001 0.000 0.268 109 T C 2.182 176.923 174.700 0.067 0.000 1.035 109 T CA 1.517 63.671 62.100 0.089 0.000 1.151 109 T CB -0.166 68.734 68.868 0.052 0.000 0.862 109 T HN 0.219 nan 8.240 nan 0.000 0.438 110 R N -0.073 120.455 120.500 0.046 0.000 2.127 110 R HA 0.173 4.513 4.340 0.001 0.000 0.217 110 R C 2.148 178.487 176.300 0.065 0.000 1.074 110 R CA 0.484 56.605 56.100 0.036 0.000 0.991 110 R CB -0.371 29.932 30.300 0.006 0.000 0.895 110 R HN 0.241 nan 8.270 nan 0.000 0.450 111 L N 1.629 122.919 121.223 0.112 0.000 2.395 111 L HA 0.008 4.349 4.340 0.001 0.000 0.218 111 L C 2.135 179.091 176.870 0.144 0.000 1.130 111 L CA 1.113 56.050 54.840 0.162 0.000 0.826 111 L CB -0.193 42.033 42.059 0.277 0.000 0.941 111 L HN 0.123 nan 8.230 nan 0.000 0.451 112 M N -2.346 117.323 119.600 0.115 0.000 2.630 112 M HA 0.117 4.597 4.480 0.001 0.000 0.254 112 M C 1.310 177.635 176.300 0.042 0.000 1.092 112 M CA 1.533 56.871 55.300 0.064 0.000 1.087 112 M CB -0.895 31.732 32.600 0.044 0.000 1.453 112 M HN 0.186 nan 8.290 nan 0.000 0.509 113 E N 1.346 121.573 120.200 0.046 0.000 2.451 113 E HA 0.234 4.584 4.350 0.001 0.000 0.194 113 E C 0.638 177.256 176.600 0.031 0.000 1.027 113 E CA 0.345 56.764 56.400 0.030 0.000 0.914 113 E CB -0.209 29.506 29.700 0.025 0.000 1.054 113 E HN 0.585 nan 8.360 nan 0.000 0.461 114 S N -0.195 115.533 115.700 0.045 0.000 2.572 114 S HA 0.131 4.601 4.470 0.001 0.000 0.279 114 S C 1.152 175.771 174.600 0.031 0.000 1.341 114 S CA -0.315 57.912 58.200 0.045 0.000 1.043 114 S CB 0.760 64.008 63.200 0.079 0.000 0.887 114 S HN 0.524 nan 8.310 nan 0.000 0.516 115 R N 1.394 121.908 120.500 0.023 0.000 2.316 115 R HA 0.018 4.359 4.340 0.001 0.000 0.202 115 R C -0.239 176.078 176.300 0.028 0.000 1.029 115 R CA 0.548 56.659 56.100 0.018 0.000 1.018 115 R CB -0.177 30.129 30.300 0.010 0.000 0.888 115 R HN 0.643 nan 8.270 nan 0.000 0.471 116 D N 0.579 121.006 120.400 0.046 0.000 2.347 116 D HA 0.102 4.743 4.640 0.001 0.000 0.235 116 D C -1.677 174.644 176.300 0.036 0.000 1.149 116 D CA -2.380 51.661 54.000 0.067 0.000 0.850 116 D CB 1.517 42.395 40.800 0.130 0.000 1.061 116 D HN -0.200 nan 8.370 nan 0.000 0.487 117 P HA -0.208 nan 4.420 nan 0.000 0.215 117 P C 1.061 178.305 177.300 -0.093 0.000 1.157 117 P CA 1.374 64.454 63.100 -0.034 0.000 0.874 117 P CB 0.229 31.908 31.700 -0.035 0.000 0.790 118 Q N -1.014 118.682 119.800 -0.172 0.000 2.119 118 Q HA -0.077 4.264 4.340 0.001 0.000 0.201 118 Q C 2.320 178.124 176.000 -0.326 0.000 0.972 118 Q CA 0.971 56.543 55.803 -0.384 0.000 0.847 118 Q CB -0.664 27.568 28.738 -0.843 0.000 0.903 118 Q HN 0.219 nan 8.270 nan 0.000 0.433 119 L N -0.152 121.001 121.223 -0.117 0.000 2.093 119 L HA -0.179 4.161 4.340 0.001 0.000 0.208 119 L C 2.345 179.243 176.870 0.047 0.000 1.085 119 L CA 0.887 55.776 54.840 0.083 0.000 0.755 119 L CB -0.391 41.826 42.059 0.264 0.000 0.904 119 L HN 0.252 nan 8.230 nan 0.000 0.435 120 A N -0.279 122.549 122.820 0.012 0.000 1.877 120 A HA -0.196 4.125 4.320 0.001 0.000 0.216 120 A C 2.471 180.024 177.584 -0.052 0.000 1.186 120 A CA 1.734 53.773 52.037 0.003 0.000 0.620 120 A CB -0.757 18.243 19.000 -0.001 0.000 0.822 120 A HN 0.433 nan 8.150 nan 0.000 0.443 121 A N -0.058 122.702 122.820 -0.099 0.000 1.877 121 A HA -0.087 4.233 4.320 0.001 0.000 0.216 121 A C 2.125 179.598 177.584 -0.185 0.000 1.186 121 A CA 1.561 53.519 52.037 -0.132 0.000 0.620 121 A CB -0.667 18.244 19.000 -0.148 0.000 0.822 121 A HN 0.489 nan 8.150 nan 0.000 0.443 122 I N -0.011 120.408 120.570 -0.252 0.000 2.163 122 I HA -0.261 3.909 4.170 0.001 0.000 0.243 122 I C 2.665 178.553 176.117 -0.382 0.000 1.085 122 I CA 1.615 62.680 61.300 -0.391 0.000 1.347 122 I CB -0.297 37.329 38.000 -0.624 0.000 1.044 122 I HN 0.223 nan 8.210 nan 0.000 0.408 123 S N 0.629 116.187 115.700 -0.237 0.000 2.399 123 S HA -0.161 4.310 4.470 0.001 0.000 0.231 123 S C 2.226 176.707 174.600 -0.199 0.000 1.022 123 S CA 1.232 59.291 58.200 -0.234 0.000 0.983 123 S CB -0.380 62.863 63.200 0.071 0.000 0.803 123 S HN 0.557 nan 8.310 nan 0.000 0.480 124 A N 1.647 124.388 122.820 -0.131 0.000 1.933 124 A HA -0.094 4.226 4.320 0.001 0.000 0.218 124 A C 2.088 179.604 177.584 -0.114 0.000 1.175 124 A CA 1.289 53.272 52.037 -0.089 0.000 0.628 124 A CB -0.321 18.638 19.000 -0.068 0.000 0.814 124 A HN 0.404 nan 8.150 nan 0.000 0.444 125 K N -0.480 119.819 120.400 -0.169 0.000 2.031 125 K HA -0.000 4.320 4.320 0.001 0.000 0.205 125 K C 2.398 178.879 176.600 -0.197 0.000 1.049 125 K CA 0.998 57.185 56.287 -0.167 0.000 0.939 125 K CB -0.312 32.074 32.500 -0.190 0.000 0.717 125 K HN 0.414 nan 8.250 nan 0.000 0.438 126 A N 1.627 124.244 122.820 -0.338 0.000 1.883 126 A HA -0.200 4.120 4.320 0.001 0.000 0.217 126 A C 2.124 179.571 177.584 -0.228 0.000 1.186 126 A CA 1.425 53.191 52.037 -0.452 0.000 0.624 126 A CB -0.580 17.735 19.000 -1.142 0.000 0.822 126 A HN 0.293 nan 8.150 nan 0.000 0.444 127 I N -0.050 120.443 120.570 -0.128 0.000 2.208 127 I HA -0.263 3.908 4.170 0.001 0.000 0.245 127 I C 2.184 178.336 176.117 0.058 0.000 1.097 127 I CA 1.897 63.248 61.300 0.084 0.000 1.363 127 I CB -0.260 37.807 38.000 0.110 0.000 1.051 127 I HN 0.296 nan 8.210 nan 0.000 0.413 128 K N 0.063 120.474 120.400 0.018 0.000 2.057 128 K HA -0.209 4.112 4.320 0.001 0.000 0.207 128 K C 2.035 178.701 176.600 0.109 0.000 1.049 128 K CA 1.988 58.316 56.287 0.069 0.000 0.931 128 K CB -0.257 32.269 32.500 0.044 0.000 0.714 128 K HN 0.475 nan 8.250 nan 0.000 0.440 129 E N 0.513 120.696 120.200 -0.030 0.000 2.072 129 E HA -0.126 4.224 4.350 0.001 0.000 0.190 129 E C 2.078 178.381 176.600 -0.495 0.000 0.982 129 E CA 0.871 57.150 56.400 -0.201 0.000 0.803 129 E CB -0.087 29.502 29.700 -0.185 0.000 0.755 129 E HN 0.317 nan 8.360 nan 0.000 0.453 130 A N 1.542 124.238 122.820 -0.207 0.000 1.940 130 A HA -0.223 4.098 4.320 0.001 0.000 0.219 130 A C 2.041 179.676 177.584 0.085 0.000 1.176 130 A CA 1.364 53.404 52.037 0.004 0.000 0.631 130 A CB -0.414 18.773 19.000 0.311 0.000 0.814 130 A HN 0.079 nan 8.150 nan 0.000 0.446 131 R N -2.011 118.538 120.500 0.082 0.000 2.081 131 R HA -0.153 4.187 4.340 0.001 0.000 0.235 131 R C 1.989 178.324 176.300 0.059 0.000 1.131 131 R CA 1.781 57.923 56.100 0.069 0.000 0.960 131 R CB -0.485 29.821 30.300 0.010 0.000 0.856 131 R HN 0.693 nan 8.270 nan 0.000 0.436 132 Y N -0.123 120.184 120.300 0.011 0.000 2.224 132 Y HA -0.214 4.337 4.550 0.001 0.000 0.289 132 Y C 2.230 178.276 175.900 0.244 0.000 1.146 132 Y CA 1.684 59.838 58.100 0.091 0.000 1.182 132 Y CB -0.283 38.205 38.460 0.047 0.000 0.983 132 Y HN 0.274 nan 8.280 nan 0.000 0.524 133 H N -1.626 117.652 119.070 0.347 0.000 2.326 133 H HA -0.175 4.381 4.556 0.000 0.000 0.301 133 H C 2.058 177.602 175.328 0.360 0.000 1.081 133 H CA 0.973 57.216 56.048 0.326 0.000 1.334 133 H CB -0.187 29.752 29.762 0.295 0.000 1.385 133 H HN 0.191 nan 8.280 nan 0.000 0.504 134 L N 1.349 122.824 121.223 0.421 0.000 2.083 134 L HA -0.134 4.207 4.340 0.001 0.000 0.209 134 L C 2.253 179.306 176.870 0.305 0.000 1.083 134 L CA 1.419 56.472 54.840 0.356 0.000 0.752 134 L CB -0.392 41.826 42.059 0.266 0.000 0.899 134 L HN 0.061 nan 8.230 nan 0.000 0.433 135 R N -1.761 118.888 120.500 0.248 0.000 2.081 135 R HA -0.195 4.145 4.340 0.001 0.000 0.235 135 R C 2.260 178.694 176.300 0.222 0.000 1.131 135 R CA 1.851 58.056 56.100 0.176 0.000 0.960 135 R CB -0.571 29.789 30.300 0.100 0.000 0.856 135 R HN 0.409 nan 8.270 nan 0.000 0.436 136 F N 1.465 121.536 119.950 0.202 0.000 2.075 136 F HA -0.242 4.285 4.527 0.001 0.000 0.297 136 F C 2.502 178.467 175.800 0.275 0.000 1.113 136 F CA 1.951 60.102 58.000 0.251 0.000 1.218 136 F CB -0.393 38.783 39.000 0.294 0.000 0.984 136 F HN -0.024 nan 8.300 nan 0.000 0.472 137 S N 0.395 116.302 115.700 0.346 0.000 2.368 137 S HA -0.190 4.281 4.470 0.001 0.000 0.224 137 S C 2.243 176.839 174.600 -0.007 0.000 1.029 137 S CA 1.000 59.313 58.200 0.188 0.000 0.988 137 S CB -0.824 62.593 63.200 0.363 0.000 0.838 137 S HN 0.487 nan 8.310 nan 0.000 0.462 138 R N 1.464 121.989 120.500 0.041 0.000 2.081 138 R HA -0.049 4.291 4.340 0.001 0.000 0.235 138 R C 2.577 178.756 176.300 -0.202 0.000 1.131 138 R CA 1.417 57.403 56.100 -0.190 0.000 0.960 138 R CB -1.143 29.175 30.300 0.030 0.000 0.856 138 R HN 0.556 nan 8.270 nan 0.000 0.436 139 G N -0.005 108.699 108.800 -0.160 0.000 2.529 139 G HA2 -0.294 3.666 3.960 0.001 0.000 0.219 139 G HA3 -0.294 3.666 3.960 0.001 0.000 0.219 139 G C 1.000 175.656 174.900 -0.405 0.000 1.177 139 G CA 0.999 45.925 45.100 -0.290 0.000 0.773 139 G HN 0.474 nan 8.290 nan 0.000 0.573 140 W N -0.033 121.073 121.300 -0.323 0.000 2.436 140 W HA 0.215 4.875 4.660 0.001 0.000 0.284 140 W C 2.392 178.766 176.519 -0.242 0.000 1.225 140 W CA 0.160 57.334 57.345 -0.285 0.000 1.271 140 W CB -0.289 28.940 29.460 -0.386 0.000 1.114 140 W HN 0.202 nan 8.180 nan 0.000 0.559 141 L N 0.912 122.064 121.223 -0.119 0.000 2.012 141 L HA -0.237 4.103 4.340 0.001 0.000 0.210 141 L C 2.273 179.058 176.870 -0.142 0.000 1.073 141 L CA 2.060 56.781 54.840 -0.197 0.000 0.748 141 L CB -0.814 40.969 42.059 -0.460 0.000 0.891 141 L HN -0.132 nan 8.230 nan 0.000 0.431 142 E N -0.020 120.077 120.200 -0.172 0.000 2.031 142 E HA -0.213 4.137 4.350 0.001 0.000 0.193 142 E C 2.368 178.901 176.600 -0.112 0.000 0.994 142 E CA 1.366 57.683 56.400 -0.138 0.000 0.800 142 E CB -0.362 29.245 29.700 -0.154 0.000 0.752 142 E HN 0.552 nan 8.360 nan 0.000 0.447 143 R N 0.248 120.656 120.500 -0.153 0.000 2.105 143 R HA -0.056 4.284 4.340 0.001 0.000 0.239 143 R C 2.557 178.871 176.300 0.022 0.000 1.135 143 R CA 0.903 56.926 56.100 -0.128 0.000 0.967 143 R CB -0.244 29.847 30.300 -0.349 0.000 0.861 143 R HN 0.184 nan 8.270 nan 0.000 0.442 144 L N -1.388 119.888 121.223 0.089 0.000 2.102 144 L HA 0.063 4.403 4.340 0.001 0.000 0.202 144 L C 2.578 179.475 176.870 0.046 0.000 1.076 144 L CA 1.038 55.948 54.840 0.117 0.000 0.761 144 L CB -0.724 41.427 42.059 0.153 0.000 0.921 144 L HN 0.279 nan 8.230 nan 0.000 0.444 145 G N -0.229 108.575 108.800 0.008 0.000 2.421 145 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 145 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 145 G C 1.009 175.903 174.900 -0.009 0.000 1.171 145 G CA 0.412 45.508 45.100 -0.006 0.000 0.775 145 G HN 0.221 nan 8.290 nan 0.000 0.543 146 N N 0.860 119.548 118.700 -0.021 0.000 3.131 146 N HA 0.336 5.076 4.740 0.001 0.000 0.312 146 N C 0.700 176.199 175.510 -0.018 0.000 1.433 146 N CA 0.393 53.428 53.050 -0.024 0.000 1.141 146 N CB 0.380 38.844 38.487 -0.039 0.000 1.431 146 N HN 0.221 nan 8.380 nan 0.000 0.523 147 G N -0.756 108.044 108.800 0.001 0.000 2.665 147 G HA2 0.157 4.117 3.960 0.001 0.000 0.204 147 G HA3 0.157 4.117 3.960 0.001 0.000 0.204 147 G C 0.093 175.001 174.900 0.014 0.000 1.883 147 G CA 0.162 45.269 45.100 0.012 0.000 0.734 147 G HN 0.385 nan 8.290 nan 0.000 0.811 148 T N -1.363 113.206 114.554 0.025 0.000 2.910 148 T HA 0.438 4.788 4.350 0.001 0.000 0.279 148 T C 0.531 175.243 174.700 0.019 0.000 0.989 148 T CA 0.193 62.306 62.100 0.021 0.000 0.968 148 T CB 1.666 70.551 68.868 0.028 0.000 1.135 148 T HN 0.014 nan 8.240 nan 0.000 0.562 149 D N -0.000 120.409 120.400 0.016 0.000 2.084 149 D HA -0.066 4.574 4.640 0.001 0.000 0.194 149 D C 2.265 178.577 176.300 0.020 0.000 0.990 149 D CA 0.789 54.797 54.000 0.014 0.000 0.826 149 D CB -0.664 40.143 40.800 0.011 0.000 0.971 149 D HN 0.310 nan 8.370 nan 0.000 0.453 150 V N 0.985 120.914 119.914 0.025 0.000 2.282 150 V HA -0.277 3.844 4.120 0.001 0.000 0.249 150 V C 2.591 178.709 176.094 0.039 0.000 1.057 150 V CA 2.254 64.573 62.300 0.031 0.000 1.032 150 V CB -0.709 31.133 31.823 0.032 0.000 0.645 150 V HN 0.326 nan 8.190 nan 0.000 0.447 151 S N 0.413 116.140 115.700 0.046 0.000 2.368 151 S HA -0.074 4.396 4.470 0.001 0.000 0.224 151 S C 2.119 176.749 174.600 0.050 0.000 1.029 151 S CA 1.396 59.633 58.200 0.061 0.000 0.988 151 S CB -0.843 62.405 63.200 0.080 0.000 0.838 151 S HN 0.540 nan 8.310 nan 0.000 0.462 152 G N 0.953 109.773 108.800 0.034 0.000 2.422 152 G HA2 -0.217 3.743 3.960 0.001 0.000 0.218 152 G HA3 -0.217 3.743 3.960 0.001 0.000 0.218 152 G C 1.510 176.421 174.900 0.020 0.000 1.146 152 G CA 0.847 45.960 45.100 0.021 0.000 0.769 152 G HN 0.621 nan 8.290 nan 0.000 0.547 153 Q N 0.022 119.836 119.800 0.022 0.000 2.119 153 Q HA -0.057 4.284 4.340 0.001 0.000 0.201 153 Q C 2.451 178.469 176.000 0.030 0.000 0.972 153 Q CA 1.212 57.028 55.803 0.022 0.000 0.847 153 Q CB -0.101 28.650 28.738 0.021 0.000 0.903 153 Q HN 0.430 nan 8.270 nan 0.000 0.433 154 K N -0.213 120.209 120.400 0.038 0.000 2.097 154 K HA -0.131 4.190 4.320 0.001 0.000 0.205 154 K C 1.999 178.623 176.600 0.040 0.000 1.050 154 K CA 1.252 57.566 56.287 0.045 0.000 0.938 154 K CB -0.064 32.471 32.500 0.059 0.000 0.718 154 K HN 0.146 nan 8.250 nan 0.000 0.442 155 M N 1.097 120.717 119.600 0.033 0.000 2.159 155 M HA -0.174 4.307 4.480 0.001 0.000 0.263 155 M C 2.042 178.359 176.300 0.028 0.000 1.063 155 M CA 1.656 56.967 55.300 0.018 0.000 1.110 155 M CB -0.057 32.550 32.600 0.011 0.000 1.374 155 M HN -0.025 nan 8.290 nan 0.000 0.411 156 Q N -0.202 119.615 119.800 0.029 0.000 2.083 156 Q HA -0.132 4.208 4.340 0.001 0.000 0.198 156 Q C 1.992 178.020 176.000 0.048 0.000 0.969 156 Q CA 1.888 57.709 55.803 0.030 0.000 0.838 156 Q CB -0.243 28.501 28.738 0.011 0.000 0.900 156 Q HN 0.659 nan 8.270 nan 0.000 0.436 157 Q N -0.571 119.256 119.800 0.046 0.000 2.135 157 Q HA -0.173 4.167 4.340 0.001 0.000 0.204 157 Q C 2.005 178.053 176.000 0.081 0.000 0.981 157 Q CA 1.468 57.306 55.803 0.058 0.000 0.856 157 Q CB -0.293 28.476 28.738 0.051 0.000 0.902 157 Q HN 0.514 nan 8.270 nan 0.000 0.425 158 A N 0.720 123.582 122.820 0.070 0.000 1.902 158 A HA -0.182 4.138 4.320 0.001 0.000 0.217 158 A C 2.015 179.676 177.584 0.129 0.000 1.181 158 A CA 1.213 53.293 52.037 0.072 0.000 0.623 158 A CB -0.580 18.431 19.000 0.019 0.000 0.818 158 A HN 0.309 nan 8.150 nan 0.000 0.443 159 I N 0.148 120.814 120.570 0.160 0.000 2.226 159 I HA -0.256 3.914 4.170 0.001 0.000 0.245 159 I C 2.079 178.429 176.117 0.389 0.000 1.100 159 I CA 1.202 62.707 61.300 0.342 0.000 1.374 159 I CB -0.397 37.798 38.000 0.326 0.000 1.057 159 I HN 0.285 nan 8.210 nan 0.000 0.413 160 N N 0.861 119.691 118.700 0.216 0.000 2.120 160 N HA -0.209 4.531 4.740 0.001 0.000 0.188 160 N C 1.754 177.406 175.510 0.236 0.000 1.024 160 N CA 1.160 54.323 53.050 0.188 0.000 0.852 160 N CB -0.338 38.206 38.487 0.095 0.000 1.003 160 N HN 0.304 nan 8.380 nan 0.000 0.424 161 K N 0.535 121.058 120.400 0.206 0.000 2.103 161 K HA -0.007 4.314 4.320 0.001 0.000 0.207 161 K C 1.657 178.418 176.600 0.268 0.000 1.048 161 K CA 0.875 57.279 56.287 0.195 0.000 0.930 161 K CB -0.033 32.559 32.500 0.152 0.000 0.716 161 K HN 0.146 nan 8.250 nan 0.000 0.444 162 L N -0.460 120.976 121.223 0.354 0.000 2.477 162 L HA -0.041 4.300 4.340 0.001 0.000 0.220 162 L C 2.087 179.234 176.870 0.462 0.000 1.106 162 L CA -0.139 54.977 54.840 0.461 0.000 0.851 162 L CB -0.246 42.077 42.059 0.441 0.000 0.994 162 L HN 0.425 nan 8.230 nan 0.000 0.462 163 W N 2.711 124.158 121.300 0.244 0.000 2.321 163 W HA -0.288 4.372 4.660 0.001 0.000 0.306 163 W C 2.470 178.971 176.519 -0.029 0.000 1.217 163 W CA 2.211 59.644 57.345 0.147 0.000 1.257 163 W CB -0.088 29.445 29.460 0.122 0.000 1.145 163 W HN 0.284 nan 8.180 nan 0.000 0.509 164 R N -0.597 119.823 120.500 -0.135 0.000 2.200 164 R HA -0.190 4.150 4.340 0.001 0.000 0.234 164 R C 1.710 177.598 176.300 -0.686 0.000 1.127 164 R CA 1.644 57.437 56.100 -0.512 0.000 0.989 164 R CB -1.473 28.340 30.300 -0.812 0.000 0.869 164 R HN 0.120 nan 8.270 nan 0.000 0.459 165 F N 2.065 121.824 119.950 -0.319 0.000 2.789 165 F HA 0.058 4.585 4.527 0.001 0.000 0.300 165 F C 2.345 177.862 175.800 -0.471 0.000 1.132 165 F CA 1.146 58.941 58.000 -0.342 0.000 1.404 165 F CB -0.057 38.802 39.000 -0.234 0.000 1.114 165 F HN 0.145 nan 8.300 nan 0.000 0.584 166 T N -2.530 111.732 114.554 -0.486 0.000 2.962 166 T HA -0.060 4.291 4.350 0.001 0.000 0.270 166 T C 2.251 176.494 174.700 -0.761 0.000 1.088 166 T CA 0.837 62.461 62.100 -0.792 0.000 1.127 166 T CB -0.517 67.654 68.868 -1.162 0.000 0.883 166 T HN 0.170 nan 8.240 nan 0.000 0.493 167 A N 1.910 124.431 122.820 -0.498 0.000 1.948 167 A HA -0.161 4.159 4.320 0.001 0.000 0.220 167 A C 2.276 179.644 177.584 -0.360 0.000 1.177 167 A CA 1.888 53.742 52.037 -0.305 0.000 0.636 167 A CB -0.923 17.963 19.000 -0.189 0.000 0.815 167 A HN 0.681 nan 8.150 nan 0.000 0.449 168 E N -0.198 119.754 120.200 -0.413 0.000 2.265 168 E HA -0.138 4.212 4.350 0.001 0.000 0.196 168 E C 1.686 177.931 176.600 -0.591 0.000 0.996 168 E CA 0.694 56.856 56.400 -0.398 0.000 0.832 168 E CB -0.246 29.255 29.700 -0.331 0.000 0.756 168 E HN 0.692 nan 8.360 nan 0.000 0.491 169 L N -0.369 120.250 121.223 -1.006 0.000 2.265 169 L HA -0.141 4.199 4.340 0.001 0.000 0.215 169 L C 0.940 177.213 176.870 -0.995 0.000 1.117 169 L CA 0.786 54.765 54.840 -1.436 0.000 0.782 169 L CB -0.091 40.609 42.059 -2.264 0.000 0.914 169 L HN 0.198 nan 8.230 nan 0.000 0.441 170 F N -2.151 117.675 119.950 -0.207 0.000 2.772 170 F HA 0.248 4.776 4.527 0.001 0.000 0.316 170 F C 0.424 176.184 175.800 -0.067 0.000 1.114 170 F CA -1.472 56.473 58.000 -0.092 0.000 1.191 170 F CB -0.264 38.658 39.000 -0.131 0.000 1.065 170 F HN -0.154 nan 8.300 nan 0.000 0.534 171 D N 1.647 122.040 120.400 -0.012 0.000 2.308 171 D HA 0.560 5.201 4.640 0.001 0.000 0.251 171 D C -0.313 175.999 176.300 0.020 0.000 1.127 171 D CA 0.151 54.145 54.000 -0.009 0.000 0.876 171 D CB 1.059 41.816 40.800 -0.073 0.000 1.176 171 D HN 0.216 nan 8.370 nan 0.000 0.446 172 A N 3.467 126.308 122.820 0.035 0.000 2.355 172 A HA 0.592 4.912 4.320 0.001 0.000 0.317 172 A C -0.847 176.755 177.584 0.030 0.000 1.094 172 A CA -0.819 51.246 52.037 0.047 0.000 0.764 172 A CB 1.188 20.221 19.000 0.055 0.000 1.230 172 A HN 0.694 nan 8.150 nan 0.000 0.448 173 D N 1.245 121.666 120.400 0.034 0.000 2.689 173 D HA 0.574 5.215 4.640 0.001 0.000 0.255 173 D C 1.099 177.413 176.300 0.024 0.000 1.113 173 D CA 0.181 54.194 54.000 0.022 0.000 1.115 173 D CB 0.016 40.825 40.800 0.014 0.000 1.334 173 D HN 0.435 nan 8.370 nan 0.000 0.621 174 E N -0.082 120.128 120.200 0.017 0.000 2.130 174 E HA -0.143 4.207 4.350 0.001 0.000 0.196 174 E C 2.013 178.621 176.600 0.013 0.000 0.998 174 E CA 1.998 58.405 56.400 0.012 0.000 0.806 174 E CB -1.056 28.649 29.700 0.008 0.000 0.738 174 E HN 0.557 nan 8.360 nan 0.000 0.459 175 I N 0.962 121.549 120.570 0.028 0.000 2.202 175 I HA -0.195 3.975 4.170 0.001 0.000 0.242 175 I C 2.234 178.366 176.117 0.025 0.000 1.091 175 I CA 1.552 62.875 61.300 0.037 0.000 1.368 175 I CB -0.164 37.882 38.000 0.077 0.000 1.058 175 I HN 0.240 nan 8.210 nan 0.000 0.410 176 D N 0.933 121.372 120.400 0.064 0.000 2.097 176 D HA -0.160 4.480 4.640 0.001 0.000 0.195 176 D C 2.289 178.578 176.300 -0.019 0.000 0.989 176 D CA 1.550 55.581 54.000 0.051 0.000 0.827 176 D CB -0.194 40.675 40.800 0.116 0.000 0.966 176 D HN 0.334 nan 8.370 nan 0.000 0.456 177 I N 1.491 122.061 120.570 -0.001 0.000 2.142 177 I HA -0.247 3.923 4.170 0.001 0.000 0.240 177 I C 2.650 178.751 176.117 -0.028 0.000 1.078 177 I CA 1.073 62.368 61.300 -0.010 0.000 1.343 177 I CB -0.302 37.698 38.000 0.001 0.000 1.046 177 I HN -0.094 nan 8.210 nan 0.000 0.405 178 A N 0.870 123.673 122.820 -0.028 0.000 1.917 178 A HA -0.205 4.116 4.320 0.001 0.000 0.219 178 A C 2.276 179.826 177.584 -0.058 0.000 1.182 178 A CA 1.775 53.792 52.037 -0.034 0.000 0.633 178 A CB -0.951 18.033 19.000 -0.026 0.000 0.819 178 A HN 0.435 nan 8.150 nan 0.000 0.448 179 L N -0.043 121.121 121.223 -0.097 0.000 2.270 179 L HA -0.082 4.258 4.340 0.001 0.000 0.210 179 L C 2.902 179.687 176.870 -0.142 0.000 1.104 179 L CA 1.178 55.928 54.840 -0.149 0.000 0.804 179 L CB -0.295 41.594 42.059 -0.283 0.000 0.937 179 L HN 0.604 nan 8.230 nan 0.000 0.450 180 S N -0.512 115.117 115.700 -0.117 0.000 2.406 180 S HA -0.161 4.309 4.470 0.001 0.000 0.228 180 S C 1.701 176.272 174.600 -0.048 0.000 1.020 180 S CA 0.806 58.959 58.200 -0.078 0.000 0.965 180 S CB -0.211 62.960 63.200 -0.049 0.000 0.798 180 S HN 0.430 nan 8.310 nan 0.000 0.488 181 E N 1.050 121.226 120.200 -0.041 0.000 2.268 181 E HA -0.072 4.278 4.350 0.001 0.000 0.195 181 E C 1.541 178.125 176.600 -0.027 0.000 0.995 181 E CA 1.074 57.458 56.400 -0.027 0.000 0.836 181 E CB -0.054 29.633 29.700 -0.022 0.000 0.763 181 E HN 0.738 nan 8.360 nan 0.000 0.491 182 E N -0.755 119.423 120.200 -0.036 0.000 2.479 182 E HA 0.082 4.432 4.350 0.001 0.000 0.193 182 E C 0.858 177.441 176.600 -0.028 0.000 1.049 182 E CA 0.227 56.609 56.400 -0.030 0.000 0.870 182 E CB 0.702 30.383 29.700 -0.033 0.000 0.944 182 E HN 0.313 nan 8.360 nan 0.000 0.492 183 G N 1.386 110.167 108.800 -0.032 0.000 2.166 183 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 183 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 183 G C 0.814 175.698 174.900 -0.027 0.000 0.986 183 G CA 0.647 45.733 45.100 -0.024 0.000 0.683 183 G HN 0.348 nan 8.290 nan 0.000 0.527 184 I N 0.149 120.688 120.570 -0.052 0.000 2.494 184 I HA 0.361 4.531 4.170 0.001 0.000 0.250 184 I C 1.821 177.878 176.117 -0.100 0.000 1.112 184 I CA 1.144 62.411 61.300 -0.056 0.000 1.438 184 I CB -0.098 37.862 38.000 -0.067 0.000 1.111 184 I HN 0.415 nan 8.210 nan 0.000 0.431 185 A N 0.361 123.056 122.820 -0.207 0.000 2.313 185 A HA 0.689 5.010 4.320 0.001 0.000 0.323 185 A C -0.678 176.843 177.584 -0.104 0.000 1.133 185 A CA -0.392 51.458 52.037 -0.313 0.000 0.847 185 A CB 1.175 19.642 19.000 -0.888 0.000 1.308 185 A HN -0.100 nan 8.150 nan 0.000 0.475 186 V N 1.666 121.586 119.914 0.009 0.000 2.439 186 V HA 0.209 4.330 4.120 0.001 0.000 0.282 186 V C -0.166 175.959 176.094 0.052 0.000 1.039 186 V CA -0.502 61.817 62.300 0.032 0.000 0.913 186 V CB 1.459 33.300 31.823 0.029 0.000 0.983 186 V HN 0.889 nan 8.190 nan 0.000 0.460 187 D N 6.711 127.130 120.400 0.031 0.000 2.338 187 D HA 0.167 4.807 4.640 0.001 0.000 0.255 187 D C -1.601 174.747 176.300 0.081 0.000 1.237 187 D CA -1.870 52.160 54.000 0.050 0.000 0.883 187 D CB 1.904 42.721 40.800 0.028 0.000 1.087 187 D HN 0.204 nan 8.370 nan 0.000 0.485 188 P HA -0.138 nan 4.420 nan 0.000 0.217 188 P C 1.226 178.663 177.300 0.229 0.000 1.148 188 P CA 1.107 64.320 63.100 0.188 0.000 0.828 188 P CB 0.224 32.042 31.700 0.197 0.000 0.783 189 R N -0.769 119.822 120.500 0.152 0.000 2.127 189 R HA -0.106 4.234 4.340 0.001 0.000 0.238 189 R C 2.058 178.386 176.300 0.046 0.000 1.134 189 R CA 1.983 58.148 56.100 0.108 0.000 0.975 189 R CB -1.255 29.079 30.300 0.057 0.000 0.865 189 R HN 0.347 nan 8.270 nan 0.000 0.447 190 T N -1.913 112.669 114.554 0.047 0.000 3.148 190 T HA 0.102 4.453 4.350 0.001 0.000 0.253 190 T C 1.557 176.266 174.700 0.015 0.000 1.134 190 T CA 0.346 62.453 62.100 0.012 0.000 1.051 190 T CB 0.028 68.902 68.868 0.009 0.000 0.959 190 T HN 0.126 nan 8.240 nan 0.000 0.525 191 L N -0.090 121.179 121.223 0.078 0.000 2.509 191 L HA 0.337 4.677 4.340 0.001 0.000 0.222 191 L C 2.939 179.868 176.870 0.099 0.000 1.123 191 L CA 0.032 54.943 54.840 0.118 0.000 0.856 191 L CB -0.328 41.837 42.059 0.177 0.000 0.985 191 L HN 0.209 nan 8.230 nan 0.000 0.456 192 R N 0.934 121.309 120.500 -0.209 0.000 2.081 192 R HA -0.177 4.163 4.340 0.001 0.000 0.235 192 R C 2.300 178.418 176.300 -0.303 0.000 1.131 192 R CA 1.531 57.189 56.100 -0.736 0.000 0.960 192 R CB -0.153 29.601 30.300 -0.910 0.000 0.856 192 R HN 0.307 nan 8.270 nan 0.000 0.436 193 A N 0.941 123.655 122.820 -0.177 0.000 1.858 193 A HA -0.123 4.198 4.320 0.001 0.000 0.216 193 A C 2.415 179.949 177.584 -0.083 0.000 1.190 193 A CA 1.838 53.800 52.037 -0.126 0.000 0.617 193 A CB -0.982 17.970 19.000 -0.081 0.000 0.827 193 A HN 0.552 nan 8.150 nan 0.000 0.443 194 A N -1.830 120.977 122.820 -0.020 0.000 1.908 194 A HA -0.181 4.140 4.320 0.001 0.000 0.218 194 A C 2.012 179.621 177.584 0.041 0.000 1.181 194 A CA 1.656 53.699 52.037 0.010 0.000 0.627 194 A CB -0.900 18.118 19.000 0.031 0.000 0.818 194 A HN 0.856 nan 8.150 nan 0.000 0.445 195 W N 0.710 121.970 121.300 -0.066 0.000 2.378 195 W HA -0.125 4.536 4.660 0.001 0.000 0.313 195 W C 2.102 178.542 176.519 -0.132 0.000 1.197 195 W CA 1.916 59.257 57.345 -0.006 0.000 1.304 195 W CB -0.141 29.461 29.460 0.236 0.000 1.148 195 W HN 0.450 nan 8.180 nan 0.000 0.494 196 E N -0.032 120.094 120.200 -0.123 0.000 2.110 196 E HA -0.212 4.138 4.350 0.001 0.000 0.193 196 E C 2.291 178.491 176.600 -0.666 0.000 0.988 196 E CA 1.203 57.154 56.400 -0.747 0.000 0.804 196 E CB -0.554 28.561 29.700 -0.976 0.000 0.745 196 E HN 0.329 nan 8.360 nan 0.000 0.458 197 A N 1.599 124.223 122.820 -0.327 0.000 1.892 197 A HA -0.297 4.024 4.320 0.001 0.000 0.218 197 A C 2.111 179.631 177.584 -0.106 0.000 1.188 197 A CA 2.063 54.005 52.037 -0.158 0.000 0.631 197 A CB -0.470 18.477 19.000 -0.087 0.000 0.822 197 A HN 0.228 nan 8.150 nan 0.000 0.447 198 E N -0.345 119.766 120.200 -0.150 0.000 2.046 198 E HA -0.080 4.271 4.350 0.001 0.000 0.190 198 E C 1.768 178.329 176.600 -0.065 0.000 0.982 198 E CA 1.697 58.040 56.400 -0.096 0.000 0.800 198 E CB -0.452 29.174 29.700 -0.123 0.000 0.756 198 E HN 0.209 nan 8.360 nan 0.000 0.449 199 V N 0.396 120.130 119.914 -0.300 0.000 2.323 199 V HA -0.144 3.976 4.120 0.001 0.000 0.244 199 V C 2.128 178.365 176.094 0.238 0.000 1.041 199 V CA 1.530 63.723 62.300 -0.178 0.000 1.025 199 V CB -0.673 30.597 31.823 -0.921 0.000 0.656 199 V HN 0.237 nan 8.190 nan 0.000 0.451 200 F N 1.169 121.080 119.950 -0.065 0.000 2.126 200 F HA -0.184 4.343 4.527 0.000 0.000 0.299 200 F C 2.468 178.282 175.800 0.023 0.000 1.096 200 F CA 1.100 59.106 58.000 0.009 0.000 1.255 200 F CB -1.567 37.441 39.000 0.012 0.000 0.997 200 F HN 0.139 nan 8.300 nan 0.000 0.479 201 A N 0.338 123.288 122.820 0.217 0.000 1.845 201 A HA -0.056 4.264 4.320 0.001 0.000 0.215 201 A C 2.672 180.325 177.584 0.116 0.000 1.195 201 A CA 1.921 54.036 52.037 0.130 0.000 0.616 201 A CB -1.568 17.484 19.000 0.087 0.000 0.832 201 A HN 0.384 nan 8.150 nan 0.000 0.443 202 G N -0.003 108.895 108.800 0.163 0.000 2.476 202 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 202 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 202 G C 1.536 176.472 174.900 0.061 0.000 1.164 202 G CA 1.267 46.441 45.100 0.122 0.000 0.768 202 G HN 0.486 nan 8.290 nan 0.000 0.560 203 I N 0.709 121.366 120.570 0.144 0.000 2.226 203 I HA -0.166 4.004 4.170 0.001 0.000 0.245 203 I C 2.586 178.718 176.117 0.025 0.000 1.100 203 I CA 0.836 62.190 61.300 0.091 0.000 1.374 203 I CB -0.221 37.857 38.000 0.130 0.000 1.057 203 I HN 0.087 nan 8.210 nan 0.000 0.413 204 N N 0.647 119.365 118.700 0.030 0.000 2.142 204 N HA -0.222 4.518 4.740 0.001 0.000 0.186 204 N C 1.761 177.269 175.510 -0.002 0.000 1.023 204 N CA 1.212 54.264 53.050 0.003 0.000 0.852 204 N CB -0.284 38.211 38.487 0.013 0.000 0.998 204 N HN 0.401 nan 8.380 nan 0.000 0.424 205 E N 0.335 120.538 120.200 0.004 0.000 2.265 205 E HA -0.043 4.307 4.350 0.001 0.000 0.196 205 E C 0.881 177.463 176.600 -0.030 0.000 0.996 205 E CA 0.546 56.939 56.400 -0.012 0.000 0.832 205 E CB 0.059 29.753 29.700 -0.010 0.000 0.756 205 E HN 0.300 nan 8.360 nan 0.000 0.491 206 A N 0.542 123.342 122.820 -0.035 0.000 2.307 206 A HA 0.041 4.362 4.320 0.001 0.000 0.218 206 A C 0.926 178.491 177.584 -0.031 0.000 1.228 206 A CA 0.847 52.857 52.037 -0.045 0.000 0.857 206 A CB -0.469 18.493 19.000 -0.063 0.000 0.897 206 A HN 0.370 nan 8.150 nan 0.000 0.495 207 T N -2.888 111.651 114.554 -0.026 0.000 4.194 207 T HA -0.184 4.166 4.350 0.001 0.000 0.339 207 T C -0.112 174.573 174.700 -0.025 0.000 0.757 207 T CA 1.426 63.512 62.100 -0.024 0.000 1.931 207 T CB -2.933 65.922 68.868 -0.021 0.000 1.886 207 T HN 0.449 nan 8.240 nan 0.000 0.878 208 L N -0.140 121.067 121.223 -0.027 0.000 2.271 208 L HA 0.713 5.054 4.340 0.001 0.000 0.265 208 L C 0.323 177.159 176.870 -0.057 0.000 1.013 208 L CA -1.570 53.251 54.840 -0.032 0.000 0.820 208 L CB 1.100 43.150 42.059 -0.016 0.000 1.352 208 L HN 0.112 nan 8.230 nan 0.000 0.443 209 N N 0.184 118.836 118.700 -0.080 0.000 2.421 209 N HA 0.295 5.035 4.740 0.001 0.000 0.285 209 N C -0.774 174.607 175.510 -0.215 0.000 1.027 209 N CA -0.476 52.493 53.050 -0.135 0.000 0.918 209 N CB 2.266 40.677 38.487 -0.127 0.000 1.152 209 N HN 0.151 nan 8.380 nan 0.000 0.485 210 V N 3.796 123.521 119.914 -0.314 0.000 2.529 210 V HA 0.082 4.202 4.120 0.001 0.000 0.292 210 V C -1.697 174.041 176.094 -0.592 0.000 1.028 210 V CA -0.861 61.110 62.300 -0.549 0.000 1.074 210 V CB -0.034 31.346 31.823 -0.739 0.000 0.958 210 V HN 0.534 nan 8.190 nan 0.000 0.481 211 P HA 0.146 nan 4.420 nan 0.000 0.269 211 P C 0.340 177.345 177.300 -0.492 0.000 1.215 211 P CA -0.079 62.640 63.100 -0.634 0.000 0.780 211 P CB 0.539 31.751 31.700 -0.814 0.000 0.898 212 Q N 0.119 119.773 119.800 -0.243 0.000 2.376 212 Q HA -0.021 4.320 4.340 0.001 0.000 0.206 212 Q C 0.530 176.522 176.000 -0.014 0.000 0.921 212 Q CA 0.164 55.897 55.803 -0.118 0.000 0.911 212 Q CB 0.188 28.877 28.738 -0.082 0.000 1.032 212 Q HN 0.584 nan 8.270 nan 0.000 0.510 213 E N 2.187 122.394 120.200 0.013 0.000 2.529 213 E HA -0.142 4.208 4.350 0.001 0.000 0.259 213 E C -0.524 176.236 176.600 0.267 0.000 0.966 213 E CA 0.038 56.520 56.400 0.137 0.000 0.937 213 E CB 0.490 30.302 29.700 0.186 0.000 0.923 213 E HN 0.066 nan 8.360 nan 0.000 0.468 214 Q N 3.187 123.125 119.800 0.230 0.000 2.295 214 Q HA 0.293 4.633 4.340 0.001 0.000 0.259 214 Q C -0.845 175.333 176.000 0.297 0.000 0.976 214 Q CA -0.463 55.496 55.803 0.259 0.000 0.923 214 Q CB 0.932 29.768 28.738 0.163 0.000 1.185 214 Q HN 0.641 nan 8.270 nan 0.000 0.410 215 A N 4.273 127.239 122.820 0.243 0.000 2.540 215 A HA 0.056 4.377 4.320 0.001 0.000 0.239 215 A C -0.400 177.219 177.584 0.058 0.000 1.061 215 A CA 0.241 52.295 52.037 0.029 0.000 0.758 215 A CB -0.204 18.631 19.000 -0.275 0.000 0.991 215 A HN 0.957 nan 8.150 nan 0.000 0.502 216 Y N 0.145 120.377 120.300 -0.113 0.000 2.666 216 Y HA 0.417 4.968 4.550 0.001 0.000 0.260 216 Y C 0.445 176.274 175.900 -0.118 0.000 1.089 216 Y CA -0.774 57.271 58.100 -0.092 0.000 1.246 216 Y CB 0.225 38.648 38.460 -0.062 0.000 1.353 216 Y HN 0.439 nan 8.280 nan 0.000 0.558 217 R N 2.811 122.985 120.500 -0.543 0.000 2.229 217 R HA 0.488 4.828 4.340 0.001 0.000 0.328 217 R C -0.236 175.955 176.300 -0.182 0.000 1.009 217 R CA 0.504 56.364 56.100 -0.400 0.000 0.864 217 R CB 1.153 31.058 30.300 -0.658 0.000 1.085 217 R HN 0.560 nan 8.270 nan 0.000 0.453 218 T N -2.247 112.247 114.554 -0.100 0.000 2.838 218 T HA 0.739 5.090 4.350 0.001 0.000 0.292 218 T C 0.735 175.386 174.700 -0.080 0.000 1.113 218 T CA -0.057 61.986 62.100 -0.096 0.000 1.008 218 T CB 2.519 71.332 68.868 -0.092 0.000 1.259 218 T HN 0.531 nan 8.240 nan 0.000 0.520 219 G N -0.770 107.961 108.800 -0.116 0.000 3.006 219 G HA2 0.009 3.969 3.960 0.001 0.000 0.195 219 G HA3 0.009 3.969 3.960 0.001 0.000 0.195 219 G C 1.234 175.978 174.900 -0.259 0.000 1.034 219 G CA 0.349 45.362 45.100 -0.145 0.000 0.807 219 G HN 1.337 nan 8.290 nan 0.000 0.469 220 G N 1.130 109.750 108.800 -0.300 0.000 2.513 220 G HA2 -0.215 3.745 3.960 0.001 0.000 0.219 220 G HA3 -0.215 3.745 3.960 0.001 0.000 0.219 220 G C 1.584 176.320 174.900 -0.273 0.000 1.160 220 G CA 1.786 46.613 45.100 -0.456 0.000 0.767 220 G HN 0.573 nan 8.290 nan 0.000 0.571 221 K N 0.080 120.386 120.400 -0.157 0.000 2.211 221 K HA -0.048 4.273 4.320 0.001 0.000 0.204 221 K C 1.991 178.550 176.600 -0.068 0.000 1.047 221 K CA 1.087 57.321 56.287 -0.089 0.000 0.935 221 K CB -0.041 32.409 32.500 -0.083 0.000 0.728 221 K HN 0.209 nan 8.250 nan 0.000 0.452 222 K N -0.656 119.687 120.400 -0.096 0.000 2.397 222 K HA 0.088 4.409 4.320 0.001 0.000 0.202 222 K C 0.345 176.910 176.600 -0.059 0.000 1.022 222 K CA 0.318 56.569 56.287 -0.061 0.000 1.141 222 K CB 1.041 33.509 32.500 -0.053 0.000 0.857 222 K HN 0.297 nan 8.250 nan 0.000 0.514 223 G N 1.455 110.199 108.800 -0.093 0.000 2.136 223 G HA2 -0.252 3.709 3.960 0.001 0.000 0.242 223 G HA3 -0.252 3.709 3.960 0.001 0.000 0.242 223 G C -0.149 174.693 174.900 -0.096 0.000 0.989 223 G CA -0.227 44.874 45.100 0.000 0.000 0.682 223 G HN 0.218 nan 8.290 nan 0.000 0.522 224 L N 2.187 123.227 121.223 -0.304 0.000 2.283 224 L HA 0.520 4.861 4.340 0.001 0.000 0.281 224 L C 0.497 177.161 176.870 -0.344 0.000 1.033 224 L CA -0.961 53.757 54.840 -0.204 0.000 0.848 224 L CB 0.619 42.611 42.059 -0.113 0.000 1.226 224 L HN 0.145 nan 8.230 nan 0.000 0.429 225 H N 0.491 119.566 119.070 0.008 0.000 2.615 225 H HA 0.388 4.945 4.556 0.001 0.000 0.346 225 H C 0.158 175.497 175.328 0.019 0.000 1.200 225 H CA -0.540 55.507 56.048 -0.002 0.000 1.264 225 H CB 2.046 31.797 29.762 -0.019 0.000 1.699 225 H HN 0.506 nan 8.280 nan 0.000 0.567 226 T N -1.677 112.977 114.554 0.167 0.000 2.748 226 T HA 0.007 4.357 4.350 0.001 0.000 0.304 226 T C 0.960 175.730 174.700 0.116 0.000 1.041 226 T CA -0.472 61.725 62.100 0.161 0.000 1.033 226 T CB 0.484 69.486 68.868 0.223 0.000 0.995 226 T HN 0.592 nan 8.240 nan 0.000 0.536 227 E N -0.384 119.846 120.200 0.050 0.000 2.515 227 E HA -0.064 4.286 4.350 0.001 0.000 0.201 227 E C 1.312 177.813 176.600 -0.165 0.000 1.071 227 E CA 0.399 56.758 56.400 -0.069 0.000 0.880 227 E CB -0.212 29.419 29.700 -0.115 0.000 0.828 227 E HN 0.731 nan 8.360 nan 0.000 0.540 228 H N -0.405 118.633 119.070 -0.054 0.000 2.436 228 H HA -0.037 4.519 4.556 0.000 0.000 0.294 228 H C 1.793 177.045 175.328 -0.127 0.000 1.048 228 H CA 0.605 56.599 56.048 -0.089 0.000 1.353 228 H CB 0.139 29.838 29.762 -0.104 0.000 1.414 228 H HN 0.061 nan 8.280 nan 0.000 0.536 229 L N 0.509 121.708 121.223 -0.040 0.000 2.046 229 L HA -0.029 4.312 4.340 0.001 0.000 0.208 229 L C 2.418 179.165 176.870 -0.206 0.000 1.077 229 L CA 1.873 56.600 54.840 -0.188 0.000 0.747 229 L CB -1.070 40.784 42.059 -0.342 0.000 0.896 229 L HN 0.332 nan 8.230 nan 0.000 0.432 230 G N -0.258 108.453 108.800 -0.148 0.000 2.553 230 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 230 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 230 G C -0.545 174.281 174.900 -0.124 0.000 1.195 230 G CA 1.080 46.102 45.100 -0.130 0.000 0.779 230 G HN 0.368 nan 8.290 nan 0.000 0.577 231 P HA -0.043 nan 4.420 nan 0.000 0.218 231 P C 2.199 179.435 177.300 -0.106 0.000 1.148 231 P CA 1.068 64.108 63.100 -0.101 0.000 0.822 231 P CB -0.093 31.548 31.700 -0.098 0.000 0.784 232 M N -1.507 118.020 119.600 -0.121 0.000 2.080 232 M HA -0.158 4.322 4.480 0.001 0.000 0.260 232 M C 2.043 178.253 176.300 -0.151 0.000 1.068 232 M CA 1.857 57.078 55.300 -0.133 0.000 1.109 232 M CB -0.986 31.519 32.600 -0.158 0.000 1.342 232 M HN -0.078 nan 8.290 nan 0.000 0.405 233 L N -0.430 120.666 121.223 -0.211 0.000 2.131 233 L HA -0.166 4.174 4.340 0.001 0.000 0.210 233 L C 2.820 179.643 176.870 -0.079 0.000 1.092 233 L CA 0.980 55.696 54.840 -0.206 0.000 0.759 233 L CB -1.009 40.867 42.059 -0.306 0.000 0.903 233 L HN 0.318 nan 8.230 nan 0.000 0.435 234 A N -0.035 122.744 122.820 -0.068 0.000 1.883 234 A HA -0.273 4.048 4.320 0.001 0.000 0.217 234 A C 2.280 179.862 177.584 -0.003 0.000 1.186 234 A CA 2.023 54.047 52.037 -0.022 0.000 0.624 234 A CB -0.484 18.486 19.000 -0.050 0.000 0.822 234 A HN 0.460 nan 8.150 nan 0.000 0.444 235 E N -1.041 119.135 120.200 -0.041 0.000 2.028 235 E HA -0.175 4.176 4.350 0.001 0.000 0.191 235 E C 2.093 178.717 176.600 0.041 0.000 0.988 235 E CA 1.229 57.609 56.400 -0.032 0.000 0.799 235 E CB -0.195 29.470 29.700 -0.059 0.000 0.755 235 E HN 0.641 nan 8.360 nan 0.000 0.447 236 M N 0.246 119.868 119.600 0.036 0.000 2.159 236 M HA -0.218 4.262 4.480 0.001 0.000 0.263 236 M C 1.624 178.077 176.300 0.255 0.000 1.063 236 M CA 1.679 57.045 55.300 0.110 0.000 1.110 236 M CB 0.162 32.775 32.600 0.020 0.000 1.374 236 M HN 0.065 nan 8.290 nan 0.000 0.411 237 Q N -1.510 118.418 119.800 0.214 0.000 2.392 237 Q HA -0.081 4.259 4.340 0.001 0.000 0.203 237 Q C 1.399 177.502 176.000 0.172 0.000 0.917 237 Q CA 0.104 56.083 55.803 0.293 0.000 0.939 237 Q CB -0.020 28.854 28.738 0.227 0.000 1.063 237 Q HN 0.527 nan 8.270 nan 0.000 0.516 238 Y N 1.913 122.218 120.300 0.008 0.000 2.030 238 Y HA -0.351 4.202 4.550 0.005 0.000 0.272 238 Y C 1.943 177.806 175.900 -0.060 0.000 1.185 238 Y CA 1.789 59.873 58.100 -0.026 0.000 1.120 238 Y CB -0.439 37.999 38.460 -0.036 0.000 0.955 238 Y HN 0.187 nan 8.280 nan 0.000 0.495 239 L N 0.491 121.589 121.223 -0.207 0.000 2.046 239 L HA -0.204 4.136 4.340 0.001 0.000 0.208 239 L C 2.245 178.913 176.870 -0.336 0.000 1.077 239 L CA 1.879 56.484 54.840 -0.391 0.000 0.747 239 L CB -0.993 40.798 42.059 -0.448 0.000 0.896 239 L HN 0.323 nan 8.230 nan 0.000 0.432 240 Q N -0.646 118.956 119.800 -0.330 0.000 2.224 240 Q HA -0.124 4.216 4.340 0.001 0.000 0.203 240 Q C 2.211 178.178 176.000 -0.054 0.000 0.970 240 Q CA 0.932 56.612 55.803 -0.205 0.000 0.865 240 Q CB -0.073 28.502 28.738 -0.272 0.000 0.922 240 Q HN 0.496 nan 8.270 nan 0.000 0.445 241 R N -0.238 120.227 120.500 -0.058 0.000 2.093 241 R HA 0.004 4.345 4.340 0.001 0.000 0.224 241 R C 2.338 178.597 176.300 -0.069 0.000 1.101 241 R CA 0.549 56.636 56.100 -0.022 0.000 0.979 241 R CB -0.886 29.426 30.300 0.020 0.000 0.877 241 R HN 0.107 nan 8.270 nan 0.000 0.441 242 V N 1.355 121.158 119.914 -0.186 0.000 2.295 242 V HA -0.115 4.005 4.120 0.001 0.000 0.246 242 V C 1.468 177.519 176.094 -0.071 0.000 1.049 242 V CA 1.320 63.504 62.300 -0.193 0.000 1.024 242 V CB -0.212 31.376 31.823 -0.392 0.000 0.648 242 V HN 0.149 nan 8.190 nan 0.000 0.447 243 L N 2.162 123.378 121.223 -0.012 0.000 2.502 243 L HA 0.368 4.708 4.340 0.001 0.000 0.247 243 L C -2.419 174.527 176.870 0.127 0.000 1.180 243 L CA -1.558 53.331 54.840 0.083 0.000 0.956 243 L CB 1.121 43.294 42.059 0.190 0.000 1.282 243 L HN 0.185 nan 8.230 nan 0.000 0.470 244 P HA 0.068 nan 4.420 nan 0.000 0.274 244 P C 0.927 178.275 177.300 0.081 0.000 1.260 244 P CA 0.220 63.366 63.100 0.078 0.000 0.793 244 P CB 0.636 32.366 31.700 0.050 0.000 1.048 245 G N -0.752 108.098 108.800 0.082 0.000 2.402 245 G HA2 -0.225 3.735 3.960 0.001 0.000 0.300 245 G HA3 -0.225 3.735 3.960 0.001 0.000 0.300 245 G C 0.151 175.065 174.900 0.023 0.000 0.987 245 G CA 0.264 45.398 45.100 0.057 0.000 0.881 245 G HN 0.527 nan 8.290 nan 0.000 0.512 246 Q N -1.048 118.779 119.800 0.045 0.000 2.306 246 Q HA 0.534 4.874 4.340 0.001 0.000 0.269 246 Q C 0.121 175.982 176.000 -0.231 0.000 1.053 246 Q CA -0.603 55.105 55.803 -0.159 0.000 0.879 246 Q CB 1.141 29.691 28.738 -0.313 0.000 1.344 246 Q HN 0.384 nan 8.270 nan 0.000 0.464 247 Q N 0.442 119.979 119.800 -0.438 0.000 2.274 247 Q HA 0.459 4.800 4.340 0.001 0.000 0.260 247 Q C -0.854 174.813 176.000 -0.555 0.000 0.974 247 Q CA -0.052 55.569 55.803 -0.303 0.000 0.876 247 Q CB 1.439 30.077 28.738 -0.166 0.000 1.297 247 Q HN 0.495 nan 8.270 nan 0.000 0.446 248 W N 0.000 121.277 121.300 -0.038 0.000 2.388 248 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 248 W CA 0.000 57.320 57.345 -0.042 0.000 1.226 248 W CB 0.000 29.419 29.460 -0.068 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535