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 3pvy_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 PMLAEMQY 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 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 N N 1.600 120.291 118.700 -0.015 0.000 2.188 2 N HA -0.046 4.695 4.740 0.001 0.000 0.184 2 N C 1.593 177.103 175.510 0.001 0.000 1.018 2 N CA 1.202 54.245 53.050 -0.012 0.000 0.858 2 N CB -0.182 38.300 38.487 -0.008 0.000 0.989 2 N HN 0.481 nan 8.380 nan 0.000 0.426 3 Q N 0.360 120.164 119.800 0.007 0.000 2.079 3 Q HA -0.079 4.261 4.340 0.001 0.000 0.200 3 Q C 2.066 178.099 176.000 0.055 0.000 0.974 3 Q CA 0.764 56.582 55.803 0.025 0.000 0.840 3 Q CB -0.117 28.625 28.738 0.007 0.000 0.898 3 Q HN 0.170 nan 8.270 nan 0.000 0.430 4 L N 0.678 121.920 121.223 0.032 0.000 2.046 4 L HA -0.146 4.195 4.340 0.001 0.000 0.208 4 L C 2.076 178.979 176.870 0.054 0.000 1.077 4 L CA 1.939 56.814 54.840 0.059 0.000 0.747 4 L CB -0.842 41.230 42.059 0.022 0.000 0.896 4 L HN 0.128 nan 8.230 nan 0.000 0.432 5 T N 0.019 114.565 114.554 -0.014 0.000 2.622 5 T HA -0.216 4.135 4.350 0.001 0.000 0.266 5 T C 1.911 176.607 174.700 -0.006 0.000 1.047 5 T CA 1.671 63.744 62.100 -0.045 0.000 1.159 5 T CB -0.696 68.137 68.868 -0.059 0.000 0.863 5 T HN 0.522 nan 8.240 nan 0.000 0.422 6 A N 0.401 123.230 122.820 0.015 0.000 1.908 6 A HA -0.138 4.183 4.320 0.001 0.000 0.218 6 A C 2.130 179.735 177.584 0.035 0.000 1.181 6 A CA 1.816 53.862 52.037 0.014 0.000 0.627 6 A CB -1.110 17.904 19.000 0.024 0.000 0.818 6 A HN 0.608 nan 8.150 nan 0.000 0.445 7 Y N 1.312 121.598 120.300 -0.024 0.000 2.145 7 Y HA -0.195 4.356 4.550 0.001 0.000 0.286 7 Y C 2.704 178.589 175.900 -0.025 0.000 1.145 7 Y CA 2.389 60.480 58.100 -0.015 0.000 1.148 7 Y CB -0.605 37.859 38.460 0.008 0.000 0.981 7 Y HN 0.335 nan 8.280 nan 0.000 0.507 8 T N 0.836 115.442 114.554 0.086 0.000 2.746 8 T HA -0.186 4.165 4.350 0.001 0.000 0.267 8 T C 1.778 176.437 174.700 -0.069 0.000 1.039 8 T CA 1.377 63.520 62.100 0.072 0.000 1.142 8 T CB -0.613 68.403 68.868 0.247 0.000 0.866 8 T HN 0.225 nan 8.240 nan 0.000 0.444 9 L N 1.478 122.660 121.223 -0.068 0.000 2.046 9 L HA -0.017 4.323 4.340 0.001 0.000 0.208 9 L C 2.497 179.268 176.870 -0.165 0.000 1.077 9 L CA 1.567 56.345 54.840 -0.103 0.000 0.747 9 L CB -0.511 41.483 42.059 -0.107 0.000 0.896 9 L HN 0.115 nan 8.230 nan 0.000 0.432 10 R N -0.727 119.655 120.500 -0.197 0.000 2.080 10 R HA -0.177 4.163 4.340 0.001 0.000 0.236 10 R C 2.229 178.390 176.300 -0.231 0.000 1.137 10 R CA 1.852 57.833 56.100 -0.199 0.000 0.943 10 R CB -0.888 29.276 30.300 -0.227 0.000 0.846 10 R HN 0.376 nan 8.270 nan 0.000 0.431 11 L N -0.060 120.910 121.223 -0.421 0.000 2.083 11 L HA -0.106 4.235 4.340 0.001 0.000 0.209 11 L C 2.664 179.308 176.870 -0.377 0.000 1.083 11 L CA 1.445 55.972 54.840 -0.521 0.000 0.752 11 L CB -0.995 40.395 42.059 -1.115 0.000 0.899 11 L HN 0.386 nan 8.230 nan 0.000 0.433 12 G N -0.138 108.482 108.800 -0.299 0.000 2.421 12 G HA2 -0.257 3.704 3.960 0.001 0.000 0.216 12 G HA3 -0.257 3.704 3.960 0.001 0.000 0.216 12 G C 1.132 176.059 174.900 0.045 0.000 1.171 12 G CA 0.917 46.051 45.100 0.057 0.000 0.775 12 G HN 0.295 nan 8.290 nan 0.000 0.543 13 D N 0.953 121.334 120.400 -0.033 0.000 2.117 13 D HA -0.101 4.540 4.640 0.001 0.000 0.197 13 D C 2.424 178.792 176.300 0.114 0.000 0.987 13 D CA 0.746 54.762 54.000 0.027 0.000 0.829 13 D CB -0.307 40.478 40.800 -0.024 0.000 0.961 13 D HN 0.135 nan 8.370 nan 0.000 0.460 14 N N 0.470 119.216 118.700 0.076 0.000 2.037 14 N HA -0.156 4.585 4.740 0.001 0.000 0.196 14 N C 2.053 177.678 175.510 0.191 0.000 1.034 14 N CA 1.045 54.162 53.050 0.112 0.000 0.861 14 N CB -0.910 37.665 38.487 0.147 0.000 1.039 14 N HN 0.263 nan 8.380 nan 0.000 0.427 15 C N 0.456 119.900 119.300 0.240 0.000 2.440 15 C HA 0.022 4.483 4.460 0.001 0.000 0.278 15 C C 2.783 177.887 174.990 0.191 0.000 1.295 15 C CA -0.152 59.027 59.018 0.268 0.000 1.738 15 C CB -1.212 26.705 27.740 0.296 0.000 1.987 15 C HN 0.382 nan 8.230 nan 0.000 0.492 16 L N 0.991 122.312 121.223 0.164 0.000 2.005 16 L HA -0.069 4.272 4.340 0.001 0.000 0.207 16 L C 2.555 179.506 176.870 0.135 0.000 1.072 16 L CA 1.911 56.836 54.840 0.141 0.000 0.744 16 L CB -0.804 41.342 42.059 0.145 0.000 0.895 16 L HN 0.182 nan 8.230 nan 0.000 0.433 17 V N -0.399 119.602 119.914 0.145 0.000 2.287 17 V HA -0.292 3.829 4.120 0.001 0.000 0.248 17 V C 2.514 178.647 176.094 0.064 0.000 1.053 17 V CA 1.863 64.209 62.300 0.078 0.000 1.027 17 V CB -0.756 31.099 31.823 0.053 0.000 0.646 17 V HN 0.496 nan 8.190 nan 0.000 0.447 18 L N 1.042 122.320 121.223 0.091 0.000 2.046 18 L HA -0.150 4.190 4.340 0.001 0.000 0.208 18 L C 2.752 179.684 176.870 0.103 0.000 1.077 18 L CA 2.457 57.355 54.840 0.097 0.000 0.747 18 L CB -0.789 41.349 42.059 0.131 0.000 0.896 18 L HN 0.541 nan 8.230 nan 0.000 0.432 19 S N -1.866 113.900 115.700 0.110 0.000 2.382 19 S HA -0.235 4.235 4.470 0.001 0.000 0.228 19 S C 1.940 176.594 174.600 0.089 0.000 1.027 19 S CA 1.018 59.276 58.200 0.097 0.000 0.991 19 S CB -0.576 62.683 63.200 0.099 0.000 0.823 19 S HN 0.554 nan 8.310 nan 0.000 0.469 20 Q N 0.867 120.716 119.800 0.082 0.000 2.079 20 Q HA 0.048 4.389 4.340 0.001 0.000 0.200 20 Q C 2.487 178.520 176.000 0.056 0.000 0.974 20 Q CA 1.006 56.849 55.803 0.067 0.000 0.840 20 Q CB -0.358 28.410 28.738 0.050 0.000 0.898 20 Q HN 0.477 nan 8.270 nan 0.000 0.430 21 R N 0.540 121.073 120.500 0.056 0.000 2.083 21 R HA -0.065 4.276 4.340 0.001 0.000 0.237 21 R C 2.447 178.832 176.300 0.142 0.000 1.137 21 R CA 0.894 57.030 56.100 0.061 0.000 0.951 21 R CB -1.014 29.322 30.300 0.060 0.000 0.851 21 R HN 0.303 nan 8.270 nan 0.000 0.434 22 L N -0.453 120.878 121.223 0.179 0.000 2.083 22 L HA -0.108 4.233 4.340 0.001 0.000 0.209 22 L C 2.470 179.478 176.870 0.230 0.000 1.083 22 L CA 1.481 56.472 54.840 0.253 0.000 0.752 22 L CB -0.928 41.215 42.059 0.140 0.000 0.899 22 L HN 0.323 nan 8.230 nan 0.000 0.433 23 G N -0.347 108.536 108.800 0.139 0.000 2.462 23 G HA2 -0.246 3.715 3.960 0.001 0.000 0.220 23 G HA3 -0.246 3.715 3.960 0.001 0.000 0.220 23 G C 1.385 176.351 174.900 0.109 0.000 1.121 23 G CA 0.552 45.718 45.100 0.111 0.000 0.758 23 G HN 0.446 nan 8.290 nan 0.000 0.559 24 E N -0.729 119.517 120.200 0.076 0.000 2.268 24 E HA -0.110 4.241 4.350 0.001 0.000 0.195 24 E C 1.883 178.497 176.600 0.023 0.000 0.995 24 E CA 0.390 56.788 56.400 -0.002 0.000 0.836 24 E CB -0.159 29.463 29.700 -0.131 0.000 0.763 24 E HN 0.746 nan 8.360 nan 0.000 0.491 25 W N 0.608 121.963 121.300 0.092 0.000 2.699 25 W HA 0.006 4.667 4.660 0.001 0.000 0.249 25 W C 0.868 177.437 176.519 0.084 0.000 1.280 25 W CA -0.444 56.966 57.345 0.109 0.000 1.345 25 W CB 0.066 29.571 29.460 0.075 0.000 1.128 25 W HN -0.014 nan 8.180 nan 0.000 0.642 26 C N 1.655 121.097 119.300 0.236 0.000 2.592 26 C HA 0.334 4.795 4.460 0.001 0.000 0.408 26 C C 1.773 176.721 174.990 -0.071 0.000 1.436 26 C CA 1.420 60.491 59.018 0.089 0.000 1.595 26 C CB -1.059 26.709 27.740 0.048 0.000 2.487 26 C HN 0.795 nan 8.230 nan 0.000 0.610 27 G N 4.795 113.543 108.800 -0.088 0.000 2.168 27 G HA2 -0.279 3.682 3.960 0.001 0.000 0.263 27 G HA3 -0.279 3.682 3.960 0.001 0.000 0.263 27 G C 0.201 174.923 174.900 -0.296 0.000 0.977 27 G CA 1.031 45.998 45.100 -0.222 0.000 0.659 27 G HN 0.977 nan 8.290 nan 0.000 0.533 28 H N -0.278 118.869 119.070 0.129 0.000 3.058 28 H HA 0.609 5.166 4.556 0.001 0.000 0.266 28 H C 1.623 177.133 175.328 0.304 0.000 1.135 28 H CA 0.117 56.257 56.048 0.154 0.000 1.174 28 H CB 0.807 30.601 29.762 0.053 0.000 1.581 28 H HN 0.643 nan 8.280 nan 0.000 0.553 29 A N 1.457 124.478 122.820 0.336 0.000 2.366 29 A HA 0.182 4.503 4.320 0.001 0.000 0.249 29 A C -1.202 176.340 177.584 -0.070 0.000 1.084 29 A CA -1.071 51.020 52.037 0.089 0.000 0.794 29 A CB 0.253 19.170 19.000 -0.138 0.000 1.034 29 A HN 0.089 nan 8.150 nan 0.000 0.491 30 P HA -0.024 nan 4.420 nan 0.000 0.220 30 P C -0.057 177.131 177.300 -0.186 0.000 1.148 30 P CA 1.264 64.222 63.100 -0.238 0.000 0.803 30 P CB 0.247 31.689 31.700 -0.430 0.000 0.782 31 E N -2.167 117.898 120.200 -0.225 0.000 2.367 31 E HA 0.195 4.546 4.350 0.001 0.000 0.273 31 E C 0.134 176.689 176.600 -0.075 0.000 0.903 31 E CA -0.860 55.473 56.400 -0.113 0.000 0.764 31 E CB 1.701 31.355 29.700 -0.077 0.000 1.252 31 E HN -0.241 nan 8.360 nan 0.000 0.446 32 L N 1.978 123.184 121.223 -0.027 0.000 2.012 32 L HA -0.192 4.149 4.340 0.001 0.000 0.210 32 L C 2.117 178.989 176.870 0.003 0.000 1.073 32 L CA 2.212 57.045 54.840 -0.012 0.000 0.748 32 L CB -0.351 41.708 42.059 0.001 0.000 0.891 32 L HN 0.778 nan 8.230 nan 0.000 0.431 33 E N -0.492 119.729 120.200 0.035 0.000 2.085 33 E HA -0.242 4.109 4.350 0.001 0.000 0.194 33 E C 2.212 178.873 176.600 0.102 0.000 0.994 33 E CA 1.817 58.266 56.400 0.082 0.000 0.801 33 E CB -0.221 29.559 29.700 0.133 0.000 0.743 33 E HN 0.665 nan 8.360 nan 0.000 0.453 34 I N 1.153 121.757 120.570 0.057 0.000 2.179 34 I HA -0.256 3.915 4.170 0.001 0.000 0.242 34 I C 2.436 178.517 176.117 -0.059 0.000 1.088 34 I CA 1.122 62.423 61.300 0.003 0.000 1.357 34 I CB -0.444 37.327 38.000 -0.382 0.000 1.051 34 I HN 0.190 nan 8.210 nan 0.000 0.409 35 D N 1.248 121.601 120.400 -0.078 0.000 2.116 35 D HA -0.178 4.463 4.640 0.001 0.000 0.193 35 D C 2.336 178.620 176.300 -0.027 0.000 0.998 35 D CA 1.539 55.514 54.000 -0.040 0.000 0.836 35 D CB -0.032 40.755 40.800 -0.021 0.000 0.951 35 D HN 0.271 nan 8.370 nan 0.000 0.449 36 L N 0.343 121.554 121.223 -0.020 0.000 2.083 36 L HA -0.136 4.205 4.340 0.001 0.000 0.209 36 L C 2.685 179.519 176.870 -0.059 0.000 1.083 36 L CA 1.039 55.864 54.840 -0.024 0.000 0.752 36 L CB -0.375 41.679 42.059 -0.008 0.000 0.899 36 L HN -0.013 nan 8.230 nan 0.000 0.433 37 A N 0.150 122.922 122.820 -0.079 0.000 1.897 37 A HA -0.106 4.215 4.320 0.001 0.000 0.215 37 A C 2.251 179.619 177.584 -0.360 0.000 1.181 37 A CA 1.116 53.017 52.037 -0.226 0.000 0.620 37 A CB -0.568 18.279 19.000 -0.254 0.000 0.821 37 A HN 0.320 nan 8.150 nan 0.000 0.443 38 L N -0.698 120.361 121.223 -0.274 0.000 2.046 38 L HA -0.195 4.146 4.340 0.001 0.000 0.208 38 L C 3.104 179.909 176.870 -0.107 0.000 1.077 38 L CA 1.049 55.761 54.840 -0.213 0.000 0.747 38 L CB -0.532 41.453 42.059 -0.122 0.000 0.896 38 L HN 0.444 nan 8.230 nan 0.000 0.432 39 A N 0.371 123.157 122.820 -0.056 0.000 1.902 39 A HA -0.283 4.037 4.320 0.001 0.000 0.217 39 A C 2.023 179.581 177.584 -0.043 0.000 1.181 39 A CA 2.236 54.262 52.037 -0.019 0.000 0.623 39 A CB -0.845 18.154 19.000 -0.003 0.000 0.818 39 A HN 0.516 nan 8.150 nan 0.000 0.443 40 N N -0.005 118.649 118.700 -0.076 0.000 2.069 40 N HA -0.143 4.598 4.740 0.001 0.000 0.191 40 N C 1.507 176.972 175.510 -0.075 0.000 1.031 40 N CA 2.039 55.048 53.050 -0.069 0.000 0.852 40 N CB -0.365 38.071 38.487 -0.084 0.000 1.018 40 N HN 0.531 nan 8.380 nan 0.000 0.423 41 I N -0.244 120.225 120.570 -0.169 0.000 2.179 41 I HA -0.136 4.035 4.170 0.001 0.000 0.242 41 I C 2.454 178.470 176.117 -0.169 0.000 1.088 41 I CA 1.218 62.340 61.300 -0.296 0.000 1.357 41 I CB -0.874 36.848 38.000 -0.464 0.000 1.051 41 I HN 0.294 nan 8.210 nan 0.000 0.409 42 G N 1.230 109.981 108.800 -0.082 0.000 2.469 42 G HA2 -0.226 3.734 3.960 0.001 0.000 0.219 42 G HA3 -0.226 3.734 3.960 0.001 0.000 0.219 42 G C 1.724 176.640 174.900 0.025 0.000 1.150 42 G CA 0.729 45.829 45.100 0.001 0.000 0.763 42 G HN 0.281 nan 8.290 nan 0.000 0.561 43 L N 0.180 121.412 121.223 0.015 0.000 2.109 43 L HA -0.007 4.333 4.340 0.001 0.000 0.207 43 L C 2.512 179.409 176.870 0.044 0.000 1.086 43 L CA 0.879 55.736 54.840 0.030 0.000 0.760 43 L CB -0.316 41.753 42.059 0.017 0.000 0.910 43 L HN 0.071 nan 8.230 nan 0.000 0.437 44 D N 0.308 120.744 120.400 0.061 0.000 2.104 44 D HA -0.172 4.469 4.640 0.001 0.000 0.194 44 D C 2.353 178.727 176.300 0.123 0.000 0.994 44 D CA 1.314 55.384 54.000 0.118 0.000 0.830 44 D CB -0.192 40.780 40.800 0.288 0.000 0.959 44 D HN 0.234 nan 8.370 nan 0.000 0.452 45 L N 0.073 121.376 121.223 0.132 0.000 2.056 45 L HA -0.130 4.211 4.340 0.001 0.000 0.207 45 L C 2.373 179.318 176.870 0.124 0.000 1.078 45 L CA 0.363 55.297 54.840 0.158 0.000 0.749 45 L CB -0.340 41.821 42.059 0.170 0.000 0.901 45 L HN 0.068 nan 8.230 nan 0.000 0.433 46 L N 0.267 121.545 121.223 0.092 0.000 2.042 46 L HA -0.102 4.239 4.340 0.001 0.000 0.210 46 L C 2.335 179.240 176.870 0.058 0.000 1.076 46 L CA 2.226 57.112 54.840 0.078 0.000 0.749 46 L CB -1.201 40.900 42.059 0.069 0.000 0.893 46 L HN 0.146 nan 8.230 nan 0.000 0.432 47 G N -1.425 107.399 108.800 0.040 0.000 2.446 47 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 47 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 47 G C 1.461 176.348 174.900 -0.022 0.000 1.168 47 G CA 0.833 45.936 45.100 0.005 0.000 0.771 47 G HN 0.562 nan 8.290 nan 0.000 0.551 48 Q N 0.185 119.981 119.800 -0.007 0.000 2.096 48 Q HA -0.035 4.306 4.340 0.001 0.000 0.204 48 Q C 3.024 179.085 176.000 0.101 0.000 0.982 48 Q CA 1.316 57.102 55.803 -0.029 0.000 0.850 48 Q CB -0.287 28.471 28.738 0.032 0.000 0.901 48 Q HN 0.487 nan 8.270 nan 0.000 0.422 49 A N 1.318 124.234 122.820 0.160 0.000 1.877 49 A HA -0.198 4.123 4.320 0.001 0.000 0.216 49 A C 2.003 179.658 177.584 0.118 0.000 1.186 49 A CA 1.296 53.447 52.037 0.191 0.000 0.620 49 A CB -0.427 18.652 19.000 0.132 0.000 0.822 49 A HN 0.202 nan 8.150 nan 0.000 0.443 50 R N -0.380 120.149 120.500 0.048 0.000 2.120 50 R HA -0.118 4.223 4.340 0.001 0.000 0.234 50 R C 1.734 178.032 176.300 -0.003 0.000 1.123 50 R CA 1.369 57.478 56.100 0.015 0.000 0.975 50 R CB -0.438 29.866 30.300 0.006 0.000 0.866 50 R HN 0.533 nan 8.270 nan 0.000 0.446 51 N N 0.512 119.174 118.700 -0.063 0.000 2.080 51 N HA -0.122 4.618 4.740 0.001 0.000 0.189 51 N C 1.631 177.074 175.510 -0.112 0.000 1.036 51 N CA 1.312 54.266 53.050 -0.160 0.000 0.846 51 N CB -0.474 37.810 38.487 -0.338 0.000 1.015 51 N HN 0.081 nan 8.380 nan 0.000 0.423 52 F N 0.823 120.797 119.950 0.039 0.000 2.134 52 F HA -0.050 4.478 4.527 0.001 0.000 0.299 52 F C 2.051 177.891 175.800 0.068 0.000 1.097 52 F CA 0.500 58.549 58.000 0.082 0.000 1.264 52 F CB -0.625 38.412 39.000 0.063 0.000 1.001 52 F HN -0.038 nan 8.300 nan 0.000 0.479 53 L N -0.697 120.642 121.223 0.194 0.000 2.046 53 L HA -0.181 4.160 4.340 0.001 0.000 0.208 53 L C 2.497 179.404 176.870 0.061 0.000 1.077 53 L CA 1.535 56.420 54.840 0.075 0.000 0.747 53 L CB -1.375 40.685 42.059 0.002 0.000 0.896 53 L HN -0.018 nan 8.230 nan 0.000 0.432 54 S N -1.750 113.992 115.700 0.070 0.000 2.370 54 S HA -0.243 4.228 4.470 0.001 0.000 0.226 54 S C 1.944 176.620 174.600 0.128 0.000 1.033 54 S CA 1.266 59.508 58.200 0.070 0.000 1.011 54 S CB -0.489 62.742 63.200 0.051 0.000 0.852 54 S HN 0.439 nan 8.310 nan 0.000 0.457 55 Y N 2.230 122.539 120.300 0.016 0.000 2.200 55 Y HA -0.005 4.546 4.550 0.002 0.000 0.290 55 Y C 2.389 178.317 175.900 0.047 0.000 1.137 55 Y CA 0.627 58.746 58.100 0.032 0.000 1.163 55 Y CB -0.961 37.527 38.460 0.047 0.000 0.988 55 Y HN 0.205 nan 8.280 nan 0.000 0.518 56 A N 0.076 122.896 122.820 -0.000 0.000 1.969 56 A HA -0.027 4.294 4.320 0.001 0.000 0.218 56 A C 2.415 179.947 177.584 -0.088 0.000 1.169 56 A CA 1.646 53.626 52.037 -0.095 0.000 0.635 56 A CB -1.261 17.724 19.000 -0.025 0.000 0.810 56 A HN 0.520 nan 8.150 nan 0.000 0.445 57 A N -0.286 122.511 122.820 -0.037 0.000 1.968 57 A HA -0.088 4.233 4.320 0.001 0.000 0.217 57 A C 1.906 179.472 177.584 -0.030 0.000 1.169 57 A CA 1.351 53.371 52.037 -0.028 0.000 0.638 57 A CB -0.382 18.614 19.000 -0.006 0.000 0.812 57 A HN 0.610 nan 8.150 nan 0.000 0.446 58 E N -0.041 120.145 120.200 -0.024 0.000 2.031 58 E HA -0.168 4.183 4.350 0.001 0.000 0.193 58 E C 1.931 178.487 176.600 -0.072 0.000 0.994 58 E CA 1.316 57.707 56.400 -0.016 0.000 0.800 58 E CB -0.315 29.420 29.700 0.059 0.000 0.752 58 E HN 0.619 nan 8.360 nan 0.000 0.447 59 L N 0.477 121.594 121.223 -0.176 0.000 2.093 59 L HA -0.140 4.201 4.340 0.001 0.000 0.208 59 L C 2.511 179.320 176.870 -0.102 0.000 1.085 59 L CA 0.906 55.637 54.840 -0.183 0.000 0.755 59 L CB -0.347 41.525 42.059 -0.313 0.000 0.904 59 L HN 0.123 nan 8.230 nan 0.000 0.435 60 A N -0.485 122.284 122.820 -0.086 0.000 2.014 60 A HA 0.112 4.433 4.320 0.001 0.000 0.218 60 A C 1.933 179.496 177.584 -0.036 0.000 1.163 60 A CA 1.107 53.111 52.037 -0.054 0.000 0.652 60 A CB -0.589 18.381 19.000 -0.050 0.000 0.808 60 A HN 0.532 nan 8.150 nan 0.000 0.449 61 G N -0.733 108.048 108.800 -0.032 0.000 2.159 61 G HA2 -0.246 3.715 3.960 0.001 0.000 0.256 61 G HA3 -0.246 3.715 3.960 0.001 0.000 0.256 61 G C -0.119 174.775 174.900 -0.010 0.000 0.977 61 G CA 0.674 45.764 45.100 -0.017 0.000 0.652 61 G HN 1.205 nan 8.290 nan 0.000 0.531 62 E N -1.363 118.830 120.200 -0.012 0.000 2.412 62 E HA 0.608 4.959 4.350 0.001 0.000 0.279 62 E C 0.569 177.166 176.600 -0.005 0.000 0.984 62 E CA -0.545 55.852 56.400 -0.005 0.000 0.788 62 E CB 1.507 31.204 29.700 -0.004 0.000 1.277 62 E HN 1.803 nan 8.360 nan 0.000 0.455 63 G N 1.631 110.432 108.800 0.003 0.000 2.752 63 G HA2 -0.093 3.867 3.960 0.001 0.000 0.234 63 G HA3 -0.093 3.867 3.960 0.001 0.000 0.234 63 G C -0.657 174.247 174.900 0.008 0.000 1.367 63 G CA 0.589 45.694 45.100 0.007 0.000 0.879 63 G HN 1.108 nan 8.290 nan 0.000 0.563 64 D N -2.861 117.545 120.400 0.009 0.000 3.455 64 D HA 0.457 5.098 4.640 0.001 0.000 0.320 64 D C 1.067 177.367 176.300 -0.001 0.000 1.401 64 D CA 0.125 54.132 54.000 0.012 0.000 0.982 64 D CB -0.210 40.606 40.800 0.026 0.000 1.397 64 D HN 0.477 nan 8.370 nan 0.000 0.607 65 E N -0.443 119.759 120.200 0.004 0.000 2.051 65 E HA -0.144 4.207 4.350 0.001 0.000 0.192 65 E C 0.787 177.348 176.600 -0.064 0.000 0.991 65 E CA 1.615 58.000 56.400 -0.024 0.000 0.799 65 E CB -0.096 29.604 29.700 -0.001 0.000 0.748 65 E HN 0.360 nan 8.360 nan 0.000 0.449 66 D N -0.493 119.919 120.400 0.020 0.000 2.123 66 D HA -0.113 4.527 4.640 0.001 0.000 0.200 66 D C 2.227 178.591 176.300 0.108 0.000 0.976 66 D CA 1.810 55.882 54.000 0.120 0.000 0.831 66 D CB -0.587 40.374 40.800 0.269 0.000 0.974 66 D HN 0.259 nan 8.370 nan 0.000 0.469 67 T N -0.502 114.094 114.554 0.070 0.000 2.684 67 T HA -0.128 4.223 4.350 0.001 0.000 0.267 67 T C 2.269 176.973 174.700 0.006 0.000 1.036 67 T CA 0.829 62.965 62.100 0.058 0.000 1.148 67 T CB -0.732 68.158 68.868 0.036 0.000 0.863 67 T HN 0.110 nan 8.240 nan 0.000 0.436 68 L N 0.932 122.120 121.223 -0.057 0.000 2.093 68 L HA 0.061 4.402 4.340 0.001 0.000 0.208 68 L C 3.334 180.096 176.870 -0.180 0.000 1.085 68 L CA 1.257 56.022 54.840 -0.125 0.000 0.755 68 L CB -0.715 41.261 42.059 -0.138 0.000 0.904 68 L HN 0.428 nan 8.230 nan 0.000 0.435 69 A N -0.601 122.056 122.820 -0.271 0.000 1.898 69 A HA -0.084 4.236 4.320 0.001 0.000 0.214 69 A C 1.707 179.109 177.584 -0.302 0.000 1.183 69 A CA 1.283 53.057 52.037 -0.439 0.000 0.622 69 A CB -0.322 18.100 19.000 -0.963 0.000 0.824 69 A HN 0.362 nan 8.150 nan 0.000 0.444 70 F N -0.731 119.290 119.950 0.118 0.000 2.724 70 F HA 0.131 4.658 4.527 0.001 0.000 0.306 70 F C 2.101 177.952 175.800 0.086 0.000 1.100 70 F CA 1.006 59.063 58.000 0.096 0.000 1.255 70 F CB -0.033 39.003 39.000 0.059 0.000 1.072 70 F HN 0.242 nan 8.300 nan 0.000 0.589 71 T N -2.606 112.077 114.554 0.216 0.000 3.044 71 T HA 0.294 4.644 4.350 0.001 0.000 0.260 71 T C 0.719 175.498 174.700 0.131 0.000 1.019 71 T CA -0.237 61.953 62.100 0.150 0.000 0.921 71 T CB 0.017 68.951 68.868 0.109 0.000 1.053 71 T HN -0.072 nan 8.240 nan 0.000 0.533 72 R N 2.469 123.078 120.500 0.181 0.000 2.349 72 R HA 0.473 4.814 4.340 0.001 0.000 0.299 72 R C -0.514 175.946 176.300 0.267 0.000 1.027 72 R CA -0.588 55.638 56.100 0.210 0.000 0.958 72 R CB 0.846 31.252 30.300 0.176 0.000 1.047 72 R HN 0.557 nan 8.270 nan 0.000 0.468 73 D N 0.722 121.226 120.400 0.173 0.000 2.451 73 D HA -0.046 4.595 4.640 0.001 0.000 0.259 73 D C 1.064 177.441 176.300 0.127 0.000 1.201 73 D CA -0.612 53.448 54.000 0.100 0.000 1.028 73 D CB 0.557 41.390 40.800 0.055 0.000 1.095 73 D HN 0.484 nan 8.370 nan 0.000 0.539 74 E N 0.969 121.163 120.200 -0.010 0.000 2.160 74 E HA -0.334 4.016 4.350 0.001 0.000 0.195 74 E C 1.640 178.301 176.600 0.102 0.000 0.991 74 E CA 1.167 57.517 56.400 -0.083 0.000 0.810 74 E CB -0.504 29.103 29.700 -0.155 0.000 0.742 74 E HN 0.735 nan 8.360 nan 0.000 0.466 75 R N 0.780 121.359 120.500 0.132 0.000 2.235 75 R HA -0.034 4.306 4.340 0.001 0.000 0.213 75 R C 1.689 178.087 176.300 0.163 0.000 1.059 75 R CA 1.089 57.285 56.100 0.160 0.000 0.997 75 R CB -0.262 30.096 30.300 0.097 0.000 0.884 75 R HN 0.224 nan 8.270 nan 0.000 0.462 76 Q N -0.154 119.751 119.800 0.175 0.000 2.384 76 Q HA 0.174 4.515 4.340 0.001 0.000 0.207 76 Q C -0.553 175.514 176.000 0.111 0.000 0.904 76 Q CA -0.074 55.803 55.803 0.123 0.000 0.933 76 Q CB 0.342 29.132 28.738 0.087 0.000 1.077 76 Q HN 0.135 nan 8.270 nan 0.000 0.522 77 F N 0.588 120.555 119.950 0.027 0.000 2.399 77 F HA 0.054 4.581 4.527 0.001 0.000 0.342 77 F C 1.068 176.979 175.800 0.185 0.000 1.106 77 F CA -0.173 57.838 58.000 0.019 0.000 1.196 77 F CB 1.400 40.311 39.000 -0.149 0.000 1.163 77 F HN -0.120 nan 8.300 nan 0.000 0.547 78 S N 1.293 117.105 115.700 0.186 0.000 2.749 78 S HA 0.119 4.590 4.470 0.001 0.000 0.246 78 S C -0.048 174.614 174.600 0.104 0.000 1.023 78 S CA -0.842 57.435 58.200 0.128 0.000 1.012 78 S CB -0.842 62.357 63.200 -0.002 0.000 0.942 78 S HN 0.641 nan 8.310 nan 0.000 0.531 79 N N 1.974 120.805 118.700 0.218 0.000 2.381 79 N HA 0.103 4.844 4.740 0.001 0.000 0.241 79 N C -0.067 175.460 175.510 0.029 0.000 1.279 79 N CA -0.351 52.768 53.050 0.115 0.000 0.896 79 N CB 0.539 39.121 38.487 0.159 0.000 1.118 79 N HN 0.299 nan 8.380 nan 0.000 0.438 80 L N 1.042 122.197 121.223 -0.114 0.000 2.514 80 L HA -0.054 4.287 4.340 0.001 0.000 0.280 80 L C 1.974 178.752 176.870 -0.154 0.000 1.223 80 L CA -0.280 54.428 54.840 -0.220 0.000 0.864 80 L CB 0.303 42.114 42.059 -0.414 0.000 1.118 80 L HN 0.501 nan 8.230 nan 0.000 0.494 81 L N 2.465 123.587 121.223 -0.169 0.000 2.131 81 L HA -0.226 4.115 4.340 0.001 0.000 0.210 81 L C 2.193 178.806 176.870 -0.427 0.000 1.092 81 L CA 0.529 55.237 54.840 -0.219 0.000 0.759 81 L CB -0.366 41.601 42.059 -0.154 0.000 0.903 81 L HN 0.636 nan 8.230 nan 0.000 0.435 82 L N 0.426 121.448 121.223 -0.335 0.000 2.043 82 L HA -0.184 4.157 4.340 0.001 0.000 0.212 82 L C 2.516 179.261 176.870 -0.209 0.000 1.075 82 L CA 2.121 56.799 54.840 -0.270 0.000 0.752 82 L CB -0.501 41.478 42.059 -0.133 0.000 0.891 82 L HN 0.218 nan 8.230 nan 0.000 0.432 83 V N -1.867 117.950 119.914 -0.161 0.000 2.809 83 V HA -0.130 3.990 4.120 0.001 0.000 0.256 83 V C 2.116 178.162 176.094 -0.081 0.000 1.080 83 V CA 1.438 63.689 62.300 -0.082 0.000 1.102 83 V CB -1.257 30.547 31.823 -0.032 0.000 0.705 83 V HN 0.759 nan 8.190 nan 0.000 0.475 84 E N -0.151 119.977 120.200 -0.121 0.000 2.478 84 E HA -0.009 4.341 4.350 0.001 0.000 0.194 84 E C 0.475 176.985 176.600 -0.150 0.000 1.045 84 E CA -0.344 55.992 56.400 -0.108 0.000 0.868 84 E CB -0.152 29.502 29.700 -0.076 0.000 0.885 84 E HN 0.588 nan 8.360 nan 0.000 0.505 85 Q N 2.604 122.266 119.800 -0.229 0.000 2.386 85 Q HA 0.122 4.462 4.340 0.001 0.000 0.282 85 Q C -2.014 173.826 176.000 -0.267 0.000 1.050 85 Q CA -1.764 53.861 55.803 -0.297 0.000 0.918 85 Q CB -0.038 28.556 28.738 -0.241 0.000 1.266 85 Q HN 0.202 nan 8.270 nan 0.000 0.423 86 P HA 0.000 nan 4.420 nan 0.000 0.269 86 P C 0.345 177.577 177.300 -0.114 0.000 1.215 86 P CA -0.192 62.746 63.100 -0.270 0.000 0.780 86 P CB 0.633 32.139 31.700 -0.323 0.000 0.898 87 N N 0.885 119.538 118.700 -0.078 0.000 2.137 87 N HA -0.141 4.599 4.740 0.001 0.000 0.190 87 N C 1.502 177.076 175.510 0.108 0.000 1.017 87 N CA 1.685 54.769 53.050 0.056 0.000 0.859 87 N CB -1.018 37.376 38.487 -0.155 0.000 1.002 87 N HN 0.743 nan 8.380 nan 0.000 0.428 88 G N 1.181 109.975 108.800 -0.009 0.000 2.582 88 G HA2 -0.382 3.578 3.960 0.001 0.000 0.288 88 G HA3 -0.382 3.578 3.960 0.001 0.000 0.288 88 G C 0.097 175.070 174.900 0.122 0.000 1.247 88 G CA 0.577 45.696 45.100 0.032 0.000 0.972 88 G HN 0.670 nan 8.290 nan 0.000 0.557 89 N N -0.313 118.491 118.700 0.174 0.000 2.364 89 N HA 0.477 5.217 4.740 0.001 0.000 0.264 89 N C 1.058 176.825 175.510 0.429 0.000 1.263 89 N CA 0.165 53.388 53.050 0.287 0.000 0.959 89 N CB 0.040 38.636 38.487 0.182 0.000 1.204 89 N HN 0.651 nan 8.380 nan 0.000 0.550 90 F N -0.041 120.042 119.950 0.222 0.000 2.161 90 F HA -0.044 4.484 4.527 0.001 0.000 0.300 90 F C 2.204 177.960 175.800 -0.074 0.000 1.089 90 F CA 1.717 59.684 58.000 -0.054 0.000 1.282 90 F CB -0.920 37.928 39.000 -0.252 0.000 1.010 90 F HN 0.615 nan 8.300 nan 0.000 0.485 91 A N 0.079 122.837 122.820 -0.103 0.000 1.902 91 A HA -0.193 4.128 4.320 0.001 0.000 0.217 91 A C 2.047 179.550 177.584 -0.135 0.000 1.181 91 A CA 1.909 53.833 52.037 -0.188 0.000 0.623 91 A CB -1.024 17.947 19.000 -0.049 0.000 0.818 91 A HN 0.422 nan 8.150 nan 0.000 0.443 92 D N -0.488 119.905 120.400 -0.012 0.000 2.123 92 D HA -0.110 4.530 4.640 0.001 0.000 0.196 92 D C 1.954 178.257 176.300 0.006 0.000 0.992 92 D CA 1.885 55.899 54.000 0.023 0.000 0.833 92 D CB -0.765 40.083 40.800 0.079 0.000 0.954 92 D HN 0.391 nan 8.370 nan 0.000 0.455 93 T N 1.224 115.803 114.554 0.040 0.000 2.746 93 T HA -0.080 4.270 4.350 0.001 0.000 0.267 93 T C 1.942 176.568 174.700 -0.122 0.000 1.039 93 T CA 0.348 62.477 62.100 0.047 0.000 1.142 93 T CB 0.045 69.028 68.868 0.193 0.000 0.866 93 T HN 0.063 nan 8.240 nan 0.000 0.444 94 I N 1.575 121.946 120.570 -0.331 0.000 2.252 94 I HA -0.063 4.108 4.170 0.001 0.000 0.245 94 I C 2.870 178.874 176.117 -0.189 0.000 1.102 94 I CA 0.905 62.002 61.300 -0.339 0.000 1.385 94 I CB -1.611 36.042 38.000 -0.579 0.000 1.064 94 I HN 0.166 nan 8.210 nan 0.000 0.414 95 A N 0.761 123.442 122.820 -0.232 0.000 1.883 95 A HA -0.259 4.062 4.320 0.001 0.000 0.217 95 A C 2.563 179.855 177.584 -0.486 0.000 1.186 95 A CA 1.955 53.753 52.037 -0.398 0.000 0.624 95 A CB -0.739 18.065 19.000 -0.327 0.000 0.822 95 A HN 0.348 nan 8.150 nan 0.000 0.444 96 R N -1.053 119.335 120.500 -0.187 0.000 2.091 96 R HA -0.228 4.113 4.340 0.001 0.000 0.238 96 R C 2.409 178.736 176.300 0.045 0.000 1.136 96 R CA 2.018 58.101 56.100 -0.028 0.000 0.959 96 R CB -0.277 30.039 30.300 0.027 0.000 0.856 96 R HN 0.543 nan 8.270 nan 0.000 0.437 97 Q N -0.441 119.393 119.800 0.057 0.000 2.050 97 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 97 Q C 1.754 177.892 176.000 0.229 0.000 0.980 97 Q CA 1.898 57.791 55.803 0.150 0.000 0.840 97 Q CB -0.575 28.268 28.738 0.175 0.000 0.898 97 Q HN 0.471 nan 8.270 nan 0.000 0.424 98 Y N -0.272 120.059 120.300 0.051 0.000 2.145 98 Y HA -0.238 4.313 4.550 0.001 0.000 0.286 98 Y C 1.611 177.701 175.900 0.317 0.000 1.145 98 Y CA 1.632 59.804 58.100 0.121 0.000 1.148 98 Y CB -0.477 37.988 38.460 0.008 0.000 0.981 98 Y HN 0.144 nan 8.280 nan 0.000 0.507 99 F N -0.577 119.474 119.950 0.169 0.000 2.126 99 F HA -0.198 4.330 4.527 0.001 0.000 0.299 99 F C 2.409 178.391 175.800 0.303 0.000 1.096 99 F CA 1.033 59.198 58.000 0.274 0.000 1.255 99 F CB -1.421 37.798 39.000 0.365 0.000 0.997 99 F HN 0.150 nan 8.300 nan 0.000 0.479 100 I N 0.159 120.926 120.570 0.327 0.000 2.406 100 I HA -0.195 3.976 4.170 0.001 0.000 0.249 100 I C 1.933 178.145 176.117 0.158 0.000 1.122 100 I CA 1.248 62.629 61.300 0.135 0.000 1.431 100 I CB -0.544 37.444 38.000 -0.020 0.000 1.087 100 I HN -0.091 nan 8.210 nan 0.000 0.424 101 D N 0.781 121.330 120.400 0.248 0.000 2.097 101 D HA -0.162 4.479 4.640 0.001 0.000 0.195 101 D C 2.276 178.729 176.300 0.256 0.000 0.989 101 D CA 1.563 55.757 54.000 0.323 0.000 0.827 101 D CB -0.413 40.599 40.800 0.353 0.000 0.966 101 D HN 0.415 nan 8.370 nan 0.000 0.456 102 A N 0.193 123.097 122.820 0.140 0.000 1.908 102 A HA -0.182 4.139 4.320 0.001 0.000 0.218 102 A C 2.170 179.960 177.584 0.342 0.000 1.181 102 A CA 1.513 53.590 52.037 0.067 0.000 0.627 102 A CB -1.207 17.570 19.000 -0.372 0.000 0.818 102 A HN 0.399 nan 8.150 nan 0.000 0.445 103 W N 0.098 121.590 121.300 0.319 0.000 2.379 103 W HA -0.165 4.495 4.660 0.001 0.000 0.307 103 W C 2.226 178.764 176.519 0.032 0.000 1.200 103 W CA 2.066 59.517 57.345 0.176 0.000 1.297 103 W CB -0.569 28.831 29.460 -0.100 0.000 1.140 103 W HN 0.592 nan 8.180 nan 0.000 0.507 104 H N -1.467 117.648 119.070 0.074 0.000 2.319 104 H HA -0.216 4.341 4.556 0.001 0.000 0.299 104 H C 2.206 177.406 175.328 -0.214 0.000 1.092 104 H CA 1.940 57.837 56.048 -0.252 0.000 1.302 104 H CB -0.325 29.557 29.762 0.201 0.000 1.373 104 H HN -0.040 nan 8.280 nan 0.000 0.497 105 V N 0.904 120.909 119.914 0.152 0.000 2.255 105 V HA -0.320 3.801 4.120 0.001 0.000 0.247 105 V C 2.675 178.774 176.094 0.009 0.000 1.051 105 V CA 1.770 64.136 62.300 0.110 0.000 1.018 105 V CB -0.923 30.964 31.823 0.106 0.000 0.641 105 V HN 0.562 nan 8.190 nan 0.000 0.445 106 A N -0.428 122.372 122.820 -0.034 0.000 1.908 106 A HA -0.209 4.111 4.320 0.001 0.000 0.218 106 A C 2.160 179.630 177.584 -0.189 0.000 1.181 106 A CA 2.253 54.246 52.037 -0.073 0.000 0.627 106 A CB -0.563 18.429 19.000 -0.013 0.000 0.818 106 A HN 0.465 nan 8.150 nan 0.000 0.445 107 L N -1.498 119.469 121.223 -0.427 0.000 1.988 107 L HA -0.021 4.320 4.340 0.001 0.000 0.207 107 L C 2.172 178.855 176.870 -0.312 0.000 1.071 107 L CA 2.053 56.548 54.840 -0.575 0.000 0.744 107 L CB -0.816 40.542 42.059 -1.168 0.000 0.893 107 L HN 0.311 nan 8.230 nan 0.000 0.433 108 F N -0.034 119.855 119.950 -0.102 0.000 2.216 108 F HA -0.128 4.399 4.527 0.001 0.000 0.300 108 F C 2.464 178.247 175.800 -0.029 0.000 1.085 108 F CA 1.396 59.373 58.000 -0.040 0.000 1.326 108 F CB -1.808 37.174 39.000 -0.029 0.000 1.027 108 F HN 0.090 nan 8.300 nan 0.000 0.497 109 T N -0.289 114.337 114.554 0.119 0.000 2.684 109 T HA -0.237 4.113 4.350 0.001 0.000 0.267 109 T C 2.149 176.872 174.700 0.039 0.000 1.036 109 T CA 1.715 63.852 62.100 0.060 0.000 1.148 109 T CB -0.250 68.634 68.868 0.027 0.000 0.863 109 T HN 0.161 nan 8.240 nan 0.000 0.436 110 R N -0.098 120.409 120.500 0.012 0.000 2.093 110 R HA 0.151 4.492 4.340 0.001 0.000 0.224 110 R C 2.208 178.529 176.300 0.034 0.000 1.101 110 R CA 0.526 56.631 56.100 0.007 0.000 0.979 110 R CB -0.341 29.946 30.300 -0.022 0.000 0.877 110 R HN 0.177 nan 8.270 nan 0.000 0.441 111 L N 1.153 122.417 121.223 0.069 0.000 2.313 111 L HA 0.002 4.343 4.340 0.001 0.000 0.214 111 L C 1.747 178.689 176.870 0.120 0.000 1.119 111 L CA 1.328 56.242 54.840 0.123 0.000 0.809 111 L CB -0.189 41.998 42.059 0.212 0.000 0.933 111 L HN 0.201 nan 8.230 nan 0.000 0.449 112 M N -2.824 116.837 119.600 0.101 0.000 2.740 112 M HA 0.047 4.528 4.480 0.001 0.000 0.230 112 M C 0.464 176.783 176.300 0.031 0.000 1.100 112 M CA 1.179 56.514 55.300 0.057 0.000 1.047 112 M CB -0.353 32.271 32.600 0.040 0.000 1.652 112 M HN 0.180 nan 8.290 nan 0.000 0.528 113 E N 0.638 120.859 120.200 0.034 0.000 2.624 113 E HA 0.197 4.548 4.350 0.001 0.000 0.210 113 E C -0.098 176.514 176.600 0.019 0.000 0.997 113 E CA -0.304 56.107 56.400 0.019 0.000 0.999 113 E CB 0.813 30.521 29.700 0.014 0.000 1.040 113 E HN 0.462 nan 8.360 nan 0.000 0.469 114 S N 0.742 116.462 115.700 0.033 0.000 2.568 114 S HA 0.051 4.522 4.470 0.001 0.000 0.282 114 S C 1.187 175.799 174.600 0.019 0.000 1.338 114 S CA -0.105 58.115 58.200 0.033 0.000 1.045 114 S CB 0.728 63.967 63.200 0.065 0.000 0.873 114 S HN 0.249 nan 8.310 nan 0.000 0.516 115 R N 1.333 121.841 120.500 0.012 0.000 2.235 115 R HA 0.009 4.350 4.340 0.001 0.000 0.213 115 R C 0.246 176.558 176.300 0.020 0.000 1.059 115 R CA 0.596 56.702 56.100 0.010 0.000 0.997 115 R CB -0.035 30.267 30.300 0.003 0.000 0.884 115 R HN 0.647 nan 8.270 nan 0.000 0.462 116 D N 1.090 121.512 120.400 0.036 0.000 2.339 116 D HA 0.043 4.684 4.640 0.001 0.000 0.241 116 D C -1.645 174.663 176.300 0.013 0.000 1.183 116 D CA -2.062 51.970 54.000 0.054 0.000 0.859 116 D CB 1.638 42.509 40.800 0.119 0.000 1.067 116 D HN -0.032 nan 8.370 nan 0.000 0.484 117 P HA -0.151 nan 4.420 nan 0.000 0.218 117 P C 1.019 178.250 177.300 -0.115 0.000 1.149 117 P CA 1.096 64.166 63.100 -0.050 0.000 0.817 117 P CB 0.610 32.284 31.700 -0.043 0.000 0.785 118 Q N -0.229 119.447 119.800 -0.207 0.000 2.079 118 Q HA -0.041 4.300 4.340 0.001 0.000 0.200 118 Q C 2.458 178.254 176.000 -0.340 0.000 0.974 118 Q CA 1.204 56.754 55.803 -0.421 0.000 0.840 118 Q CB -0.988 27.160 28.738 -0.983 0.000 0.898 118 Q HN 0.225 nan 8.270 nan 0.000 0.430 119 L N -0.151 120.974 121.223 -0.163 0.000 2.083 119 L HA -0.171 4.170 4.340 0.001 0.000 0.209 119 L C 2.341 179.234 176.870 0.038 0.000 1.083 119 L CA 0.970 55.843 54.840 0.056 0.000 0.752 119 L CB -0.664 41.538 42.059 0.237 0.000 0.899 119 L HN 0.258 nan 8.230 nan 0.000 0.433 120 A N 0.100 122.920 122.820 -0.001 0.000 1.902 120 A HA -0.175 4.145 4.320 0.001 0.000 0.217 120 A C 2.538 180.090 177.584 -0.054 0.000 1.181 120 A CA 1.776 53.810 52.037 -0.005 0.000 0.623 120 A CB -0.641 18.352 19.000 -0.011 0.000 0.818 120 A HN 0.405 nan 8.150 nan 0.000 0.443 121 A N 0.059 122.815 122.820 -0.106 0.000 1.858 121 A HA -0.077 4.244 4.320 0.001 0.000 0.216 121 A C 2.118 179.590 177.584 -0.187 0.000 1.190 121 A CA 1.527 53.481 52.037 -0.137 0.000 0.617 121 A CB -0.682 18.224 19.000 -0.156 0.000 0.827 121 A HN 0.488 nan 8.150 nan 0.000 0.443 122 I N 0.010 120.426 120.570 -0.257 0.000 2.163 122 I HA -0.270 3.900 4.170 0.001 0.000 0.243 122 I C 2.676 178.570 176.117 -0.372 0.000 1.085 122 I CA 1.651 62.711 61.300 -0.400 0.000 1.347 122 I CB -0.367 37.225 38.000 -0.681 0.000 1.044 122 I HN 0.223 nan 8.210 nan 0.000 0.408 123 S N 0.625 116.207 115.700 -0.196 0.000 2.382 123 S HA -0.146 4.325 4.470 0.001 0.000 0.228 123 S C 2.253 176.760 174.600 -0.155 0.000 1.027 123 S CA 1.220 59.344 58.200 -0.126 0.000 0.991 123 S CB -0.377 62.926 63.200 0.172 0.000 0.823 123 S HN 0.554 nan 8.310 nan 0.000 0.469 124 A N 1.753 124.504 122.820 -0.115 0.000 1.933 124 A HA -0.130 4.191 4.320 0.001 0.000 0.218 124 A C 2.081 179.590 177.584 -0.125 0.000 1.175 124 A CA 1.407 53.389 52.037 -0.091 0.000 0.628 124 A CB -0.341 18.615 19.000 -0.073 0.000 0.814 124 A HN 0.434 nan 8.150 nan 0.000 0.444 125 K N -0.535 119.758 120.400 -0.177 0.000 2.031 125 K HA 0.057 4.378 4.320 0.001 0.000 0.205 125 K C 2.380 178.843 176.600 -0.229 0.000 1.049 125 K CA 0.922 57.103 56.287 -0.176 0.000 0.939 125 K CB -0.315 32.076 32.500 -0.182 0.000 0.717 125 K HN 0.401 nan 8.250 nan 0.000 0.438 126 A N 1.673 124.254 122.820 -0.398 0.000 1.908 126 A HA -0.200 4.120 4.320 0.001 0.000 0.218 126 A C 2.119 179.462 177.584 -0.402 0.000 1.181 126 A CA 1.393 53.071 52.037 -0.599 0.000 0.627 126 A CB -0.523 17.639 19.000 -1.396 0.000 0.818 126 A HN 0.271 nan 8.150 nan 0.000 0.445 127 I N -0.024 120.397 120.570 -0.248 0.000 2.286 127 I HA -0.213 3.958 4.170 0.001 0.000 0.248 127 I C 2.129 178.226 176.117 -0.032 0.000 1.115 127 I CA 1.657 62.950 61.300 -0.013 0.000 1.392 127 I CB -0.309 37.723 38.000 0.055 0.000 1.065 127 I HN 0.267 nan 8.210 nan 0.000 0.418 128 K N 0.135 120.504 120.400 -0.051 0.000 2.097 128 K HA -0.196 4.125 4.320 0.001 0.000 0.206 128 K C 1.953 178.577 176.600 0.039 0.000 1.049 128 K CA 1.815 58.099 56.287 -0.004 0.000 0.933 128 K CB -0.230 32.284 32.500 0.023 0.000 0.717 128 K HN 0.502 nan 8.250 nan 0.000 0.442 129 E N 0.826 120.994 120.200 -0.054 0.000 2.046 129 E HA -0.102 4.249 4.350 0.001 0.000 0.190 129 E C 2.143 178.398 176.600 -0.576 0.000 0.982 129 E CA 0.836 57.131 56.400 -0.175 0.000 0.800 129 E CB -0.134 29.484 29.700 -0.136 0.000 0.756 129 E HN 0.287 nan 8.360 nan 0.000 0.449 130 A N 1.731 124.334 122.820 -0.362 0.000 1.948 130 A HA -0.245 4.076 4.320 0.001 0.000 0.220 130 A C 2.064 179.641 177.584 -0.012 0.000 1.177 130 A CA 1.443 53.400 52.037 -0.133 0.000 0.636 130 A CB -0.485 18.673 19.000 0.264 0.000 0.815 130 A HN 0.077 nan 8.150 nan 0.000 0.449 131 R N -2.022 118.460 120.500 -0.031 0.000 2.091 131 R HA -0.178 4.163 4.340 0.001 0.000 0.238 131 R C 1.989 178.262 176.300 -0.046 0.000 1.136 131 R CA 1.883 57.954 56.100 -0.049 0.000 0.959 131 R CB -0.502 29.710 30.300 -0.148 0.000 0.856 131 R HN 0.678 nan 8.270 nan 0.000 0.437 132 Y N -0.000 120.306 120.300 0.010 0.000 2.293 132 Y HA -0.164 4.386 4.550 0.001 0.000 0.291 132 Y C 2.193 178.249 175.900 0.260 0.000 1.137 132 Y CA 1.413 59.575 58.100 0.104 0.000 1.202 132 Y CB -0.437 38.069 38.460 0.077 0.000 0.990 132 Y HN 0.287 nan 8.280 nan 0.000 0.537 133 H N -1.679 117.593 119.070 0.337 0.000 2.321 133 H HA -0.175 4.382 4.556 0.001 0.000 0.300 133 H C 2.095 177.649 175.328 0.376 0.000 1.087 133 H CA 0.938 57.186 56.048 0.334 0.000 1.319 133 H CB -0.261 29.683 29.762 0.303 0.000 1.379 133 H HN 0.199 nan 8.280 nan 0.000 0.501 134 L N 1.346 122.813 121.223 0.406 0.000 2.012 134 L HA -0.192 4.149 4.340 0.001 0.000 0.210 134 L C 2.264 179.325 176.870 0.317 0.000 1.073 134 L CA 1.499 56.540 54.840 0.335 0.000 0.748 134 L CB -0.377 41.815 42.059 0.221 0.000 0.891 134 L HN 0.083 nan 8.230 nan 0.000 0.431 135 R N -0.877 119.780 120.500 0.261 0.000 2.096 135 R HA -0.239 4.101 4.340 0.001 0.000 0.240 135 R C 2.259 178.713 176.300 0.257 0.000 1.139 135 R CA 2.081 58.309 56.100 0.213 0.000 0.952 135 R CB -1.580 28.831 30.300 0.186 0.000 0.854 135 R HN 0.503 nan 8.270 nan 0.000 0.436 136 F N 1.837 121.926 119.950 0.232 0.000 2.084 136 F HA -0.239 4.288 4.527 0.001 0.000 0.296 136 F C 2.551 178.526 175.800 0.291 0.000 1.111 136 F CA 1.982 60.142 58.000 0.267 0.000 1.224 136 F CB -0.414 38.772 39.000 0.309 0.000 0.991 136 F HN 0.105 nan 8.300 nan 0.000 0.471 137 S N 0.538 116.458 115.700 0.367 0.000 2.355 137 S HA -0.204 4.267 4.470 0.001 0.000 0.222 137 S C 2.305 176.947 174.600 0.070 0.000 1.031 137 S CA 1.004 59.345 58.200 0.234 0.000 0.993 137 S CB -0.871 62.581 63.200 0.420 0.000 0.859 137 S HN 0.513 nan 8.310 nan 0.000 0.453 138 R N 1.486 122.073 120.500 0.145 0.000 2.096 138 R HA -0.045 4.296 4.340 0.001 0.000 0.235 138 R C 2.481 178.676 176.300 -0.175 0.000 1.127 138 R CA 1.440 57.474 56.100 -0.110 0.000 0.968 138 R CB -1.115 29.265 30.300 0.135 0.000 0.861 138 R HN 0.568 nan 8.270 nan 0.000 0.440 139 G N -0.280 108.439 108.800 -0.135 0.000 2.421 139 G HA2 -0.270 3.691 3.960 0.001 0.000 0.216 139 G HA3 -0.270 3.691 3.960 0.001 0.000 0.216 139 G C 1.059 175.733 174.900 -0.376 0.000 1.171 139 G CA 0.588 45.533 45.100 -0.259 0.000 0.775 139 G HN 0.447 nan 8.290 nan 0.000 0.543 140 W N 0.006 121.116 121.300 -0.317 0.000 2.436 140 W HA 0.169 4.829 4.660 0.001 0.000 0.284 140 W C 2.380 178.725 176.519 -0.290 0.000 1.225 140 W CA 0.124 57.277 57.345 -0.320 0.000 1.271 140 W CB -0.189 28.982 29.460 -0.483 0.000 1.114 140 W HN 0.199 nan 8.180 nan 0.000 0.559 141 L N 0.986 122.130 121.223 -0.133 0.000 1.989 141 L HA -0.239 4.101 4.340 0.001 0.000 0.211 141 L C 2.254 179.030 176.870 -0.155 0.000 1.071 141 L CA 2.267 56.976 54.840 -0.217 0.000 0.749 141 L CB -1.145 40.632 42.059 -0.470 0.000 0.890 141 L HN 0.058 nan 8.230 nan 0.000 0.431 142 E N -0.726 119.368 120.200 -0.176 0.000 2.051 142 E HA -0.258 4.092 4.350 0.001 0.000 0.192 142 E C 2.386 178.928 176.600 -0.098 0.000 0.991 142 E CA 1.247 57.568 56.400 -0.131 0.000 0.799 142 E CB -0.083 29.535 29.700 -0.137 0.000 0.748 142 E HN 0.470 nan 8.360 nan 0.000 0.449 143 R N -0.011 120.414 120.500 -0.124 0.000 2.096 143 R HA -0.094 4.247 4.340 0.001 0.000 0.235 143 R C 2.537 178.862 176.300 0.042 0.000 1.127 143 R CA 0.946 56.990 56.100 -0.093 0.000 0.968 143 R CB -0.144 29.993 30.300 -0.273 0.000 0.861 143 R HN 0.274 nan 8.270 nan 0.000 0.440 144 L N -1.025 120.258 121.223 0.101 0.000 2.109 144 L HA -0.040 4.301 4.340 0.001 0.000 0.207 144 L C 2.494 179.387 176.870 0.039 0.000 1.086 144 L CA 1.209 56.115 54.840 0.110 0.000 0.760 144 L CB -0.629 41.483 42.059 0.089 0.000 0.910 144 L HN 0.349 nan 8.230 nan 0.000 0.437 145 G N -0.345 108.454 108.800 -0.002 0.000 2.404 145 G HA2 -0.226 3.735 3.960 0.001 0.000 0.215 145 G HA3 -0.226 3.735 3.960 0.001 0.000 0.215 145 G C 1.283 176.178 174.900 -0.007 0.000 1.174 145 G CA 0.379 45.471 45.100 -0.013 0.000 0.780 145 G HN 0.339 nan 8.290 nan 0.000 0.537 146 N N 1.279 119.971 118.700 -0.014 0.000 2.521 146 N HA 0.017 4.758 4.740 0.001 0.000 0.188 146 N C 1.471 176.981 175.510 -0.000 0.000 1.146 146 N CA 0.384 53.426 53.050 -0.014 0.000 0.893 146 N CB 0.335 38.804 38.487 -0.030 0.000 0.975 146 N HN 0.327 nan 8.380 nan 0.000 0.451 147 G N 0.032 108.842 108.800 0.017 0.000 2.666 147 G HA2 0.004 3.965 3.960 0.001 0.000 0.207 147 G HA3 0.004 3.965 3.960 0.001 0.000 0.207 147 G C 0.102 175.019 174.900 0.027 0.000 1.481 147 G CA -0.184 44.934 45.100 0.031 0.000 1.071 147 G HN 0.035 nan 8.290 nan 0.000 0.572 148 T N -0.880 113.696 114.554 0.037 0.000 2.855 148 T HA 0.058 4.408 4.350 0.001 0.000 0.322 148 T C 1.240 175.956 174.700 0.026 0.000 1.088 148 T CA 0.594 62.712 62.100 0.030 0.000 1.104 148 T CB 0.161 69.051 68.868 0.035 0.000 0.996 148 T HN 0.326 nan 8.240 nan 0.000 0.549 149 D N 1.663 122.075 120.400 0.020 0.000 2.104 149 D HA -0.107 4.534 4.640 0.001 0.000 0.194 149 D C 2.181 178.493 176.300 0.020 0.000 0.994 149 D CA 1.187 55.197 54.000 0.016 0.000 0.830 149 D CB -0.392 40.415 40.800 0.013 0.000 0.959 149 D HN 0.354 nan 8.370 nan 0.000 0.452 150 V N 0.305 120.234 119.914 0.025 0.000 2.287 150 V HA -0.261 3.860 4.120 0.001 0.000 0.248 150 V C 2.493 178.609 176.094 0.036 0.000 1.053 150 V CA 1.980 64.297 62.300 0.029 0.000 1.027 150 V CB -0.768 31.074 31.823 0.032 0.000 0.646 150 V HN 0.235 nan 8.190 nan 0.000 0.447 151 S N 0.395 116.120 115.700 0.043 0.000 2.370 151 S HA -0.149 4.322 4.470 0.001 0.000 0.226 151 S C 2.070 176.693 174.600 0.038 0.000 1.033 151 S CA 1.847 60.078 58.200 0.052 0.000 1.011 151 S CB -0.668 62.573 63.200 0.069 0.000 0.852 151 S HN 0.651 nan 8.310 nan 0.000 0.457 152 G N 0.233 109.049 108.800 0.027 0.000 2.422 152 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 152 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 152 G C 1.449 176.357 174.900 0.013 0.000 1.146 152 G CA 0.751 45.860 45.100 0.015 0.000 0.769 152 G HN 0.613 nan 8.290 nan 0.000 0.547 153 Q N -0.016 119.794 119.800 0.017 0.000 2.050 153 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 153 Q C 2.656 178.670 176.000 0.023 0.000 0.980 153 Q CA 1.097 56.910 55.803 0.017 0.000 0.840 153 Q CB -0.071 28.678 28.738 0.018 0.000 0.898 153 Q HN 0.180 nan 8.270 nan 0.000 0.424 154 K N 0.363 120.780 120.400 0.029 0.000 2.057 154 K HA -0.139 4.182 4.320 0.001 0.000 0.207 154 K C 1.942 178.557 176.600 0.025 0.000 1.049 154 K CA 1.124 57.432 56.287 0.035 0.000 0.931 154 K CB -0.345 32.183 32.500 0.046 0.000 0.714 154 K HN 0.183 nan 8.250 nan 0.000 0.440 155 M N 1.437 121.046 119.600 0.014 0.000 2.117 155 M HA -0.176 4.305 4.480 0.001 0.000 0.262 155 M C 2.166 178.473 176.300 0.013 0.000 1.065 155 M CA 1.652 56.949 55.300 -0.005 0.000 1.114 155 M CB -0.373 32.218 32.600 -0.016 0.000 1.361 155 M HN 0.070 nan 8.290 nan 0.000 0.408 156 Q N -0.103 119.708 119.800 0.018 0.000 2.084 156 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 156 Q C 1.983 178.011 176.000 0.047 0.000 0.978 156 Q CA 2.101 57.920 55.803 0.026 0.000 0.844 156 Q CB -0.271 28.472 28.738 0.008 0.000 0.898 156 Q HN 0.687 nan 8.270 nan 0.000 0.426 157 Q N -0.599 119.228 119.800 0.044 0.000 2.084 157 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 157 Q C 2.061 178.113 176.000 0.086 0.000 0.978 157 Q CA 1.510 57.348 55.803 0.058 0.000 0.844 157 Q CB -0.352 28.416 28.738 0.049 0.000 0.898 157 Q HN 0.516 nan 8.270 nan 0.000 0.426 158 A N 0.961 123.825 122.820 0.073 0.000 1.873 158 A HA -0.230 4.091 4.320 0.001 0.000 0.218 158 A C 2.062 179.736 177.584 0.150 0.000 1.193 158 A CA 1.531 53.616 52.037 0.081 0.000 0.629 158 A CB -0.818 18.192 19.000 0.016 0.000 0.826 158 A HN 0.345 nan 8.150 nan 0.000 0.447 159 I N -0.021 120.650 120.570 0.169 0.000 2.208 159 I HA -0.300 3.871 4.170 0.001 0.000 0.245 159 I C 2.201 178.576 176.117 0.431 0.000 1.097 159 I CA 1.472 62.992 61.300 0.366 0.000 1.363 159 I CB -0.498 37.688 38.000 0.310 0.000 1.051 159 I HN 0.321 nan 8.210 nan 0.000 0.413 160 N N 1.037 119.877 118.700 0.233 0.000 2.084 160 N HA -0.166 4.575 4.740 0.001 0.000 0.190 160 N C 1.760 177.403 175.510 0.222 0.000 1.030 160 N CA 1.306 54.464 53.050 0.181 0.000 0.849 160 N CB -0.273 38.263 38.487 0.081 0.000 1.012 160 N HN 0.314 nan 8.380 nan 0.000 0.423 161 K N 0.275 120.797 120.400 0.204 0.000 2.097 161 K HA 0.037 4.358 4.320 0.001 0.000 0.206 161 K C 1.685 178.447 176.600 0.270 0.000 1.049 161 K CA 0.748 57.152 56.287 0.195 0.000 0.933 161 K CB -0.050 32.556 32.500 0.176 0.000 0.717 161 K HN 0.162 nan 8.250 nan 0.000 0.442 162 L N -0.581 120.881 121.223 0.398 0.000 2.529 162 L HA -0.004 4.337 4.340 0.001 0.000 0.223 162 L C 2.000 179.197 176.870 0.545 0.000 1.113 162 L CA -0.125 55.048 54.840 0.554 0.000 0.861 162 L CB -0.193 42.195 42.059 0.549 0.000 1.012 162 L HN 0.403 nan 8.230 nan 0.000 0.461 163 W N 2.797 124.287 121.300 0.316 0.000 2.350 163 W HA -0.227 4.434 4.660 0.002 0.000 0.289 163 W C 2.375 178.988 176.519 0.157 0.000 1.215 163 W CA 1.769 59.262 57.345 0.247 0.000 1.236 163 W CB -0.002 29.579 29.460 0.201 0.000 1.130 163 W HN 0.310 nan 8.180 nan 0.000 0.541 164 R N -0.635 119.882 120.500 0.028 0.000 2.241 164 R HA -0.167 4.174 4.340 0.001 0.000 0.224 164 R C 1.307 177.477 176.300 -0.217 0.000 1.101 164 R CA 1.347 57.343 56.100 -0.172 0.000 0.995 164 R CB -1.339 28.676 30.300 -0.475 0.000 0.870 164 R HN 0.102 nan 8.270 nan 0.000 0.463 165 F N 1.656 121.640 119.950 0.056 0.000 2.727 165 F HA 0.156 4.684 4.527 0.001 0.000 0.302 165 F C 2.080 177.700 175.800 -0.301 0.000 1.097 165 F CA 0.632 58.586 58.000 -0.077 0.000 1.330 165 F CB 0.320 39.300 39.000 -0.033 0.000 1.084 165 F HN 0.104 nan 8.300 nan 0.000 0.578 166 T N -2.913 111.439 114.554 -0.336 0.000 2.978 166 T HA 0.081 4.432 4.350 0.001 0.000 0.262 166 T C 2.261 176.454 174.700 -0.845 0.000 1.063 166 T CA 0.821 62.462 62.100 -0.765 0.000 1.140 166 T CB -0.402 67.747 68.868 -1.198 0.000 0.886 166 T HN 0.124 nan 8.240 nan 0.000 0.470 167 A N 1.789 124.146 122.820 -0.773 0.000 1.972 167 A HA -0.064 4.257 4.320 0.001 0.000 0.219 167 A C 2.260 179.541 177.584 -0.504 0.000 1.169 167 A CA 1.626 53.230 52.037 -0.722 0.000 0.635 167 A CB -0.839 17.488 19.000 -1.121 0.000 0.810 167 A HN 0.653 nan 8.150 nan 0.000 0.446 168 E N -0.558 119.364 120.200 -0.462 0.000 2.267 168 E HA -0.176 4.175 4.350 0.001 0.000 0.197 168 E C 1.369 177.609 176.600 -0.601 0.000 0.998 168 E CA 0.714 56.872 56.400 -0.404 0.000 0.830 168 E CB -0.120 29.402 29.700 -0.297 0.000 0.751 168 E HN 0.449 nan 8.360 nan 0.000 0.491 169 L N -0.437 120.179 121.223 -1.013 0.000 2.191 169 L HA -0.128 4.213 4.340 0.001 0.000 0.212 169 L C 1.207 177.452 176.870 -1.040 0.000 1.103 169 L CA 1.443 55.398 54.840 -1.475 0.000 0.769 169 L CB -0.283 40.395 42.059 -2.301 0.000 0.908 169 L HN 0.200 nan 8.230 nan 0.000 0.438 170 F N -2.394 117.384 119.950 -0.286 0.000 2.688 170 F HA 0.270 4.798 4.527 0.001 0.000 0.310 170 F C 0.875 176.602 175.800 -0.123 0.000 1.098 170 F CA -1.330 56.577 58.000 -0.155 0.000 1.228 170 F CB -0.279 38.593 39.000 -0.213 0.000 1.042 170 F HN -0.108 nan 8.300 nan 0.000 0.557 171 D N 1.956 122.314 120.400 -0.069 0.000 2.351 171 D HA 0.459 5.100 4.640 0.001 0.000 0.251 171 D C -0.434 175.860 176.300 -0.009 0.000 1.137 171 D CA 0.197 54.167 54.000 -0.049 0.000 0.879 171 D CB 1.584 42.323 40.800 -0.102 0.000 1.181 171 D HN 0.170 nan 8.370 nan 0.000 0.448 172 A N 3.616 126.442 122.820 0.010 0.000 2.304 172 A HA 0.406 4.726 4.320 0.001 0.000 0.314 172 A C -0.314 177.279 177.584 0.016 0.000 1.187 172 A CA -0.834 51.220 52.037 0.028 0.000 0.810 172 A CB 1.054 20.075 19.000 0.035 0.000 1.183 172 A HN 0.624 nan 8.150 nan 0.000 0.487 173 D N 1.321 121.735 120.400 0.022 0.000 2.529 173 D HA 0.202 4.842 4.640 0.001 0.000 0.273 173 D C 0.723 177.033 176.300 0.017 0.000 1.197 173 D CA -0.461 53.547 54.000 0.014 0.000 1.070 173 D CB 0.263 41.069 40.800 0.010 0.000 1.134 173 D HN 0.470 nan 8.370 nan 0.000 0.590 174 E N -0.648 119.558 120.200 0.011 0.000 2.086 174 E HA -0.182 4.169 4.350 0.001 0.000 0.200 174 E C 2.045 178.650 176.600 0.008 0.000 1.012 174 E CA 1.210 57.614 56.400 0.007 0.000 0.812 174 E CB -0.223 29.479 29.700 0.004 0.000 0.743 174 E HN 0.464 nan 8.360 nan 0.000 0.453 175 I N 1.490 122.073 120.570 0.023 0.000 2.179 175 I HA -0.282 3.889 4.170 0.001 0.000 0.242 175 I C 2.066 178.190 176.117 0.012 0.000 1.088 175 I CA 1.139 62.457 61.300 0.030 0.000 1.357 175 I CB -0.265 37.779 38.000 0.074 0.000 1.051 175 I HN 0.023 nan 8.210 nan 0.000 0.409 176 D N 0.942 121.375 120.400 0.055 0.000 2.106 176 D HA -0.200 4.440 4.640 0.001 0.000 0.191 176 D C 2.257 178.541 176.300 -0.027 0.000 0.997 176 D CA 1.685 55.709 54.000 0.040 0.000 0.834 176 D CB -0.298 40.559 40.800 0.096 0.000 0.956 176 D HN 0.349 nan 8.370 nan 0.000 0.448 177 I N 1.328 121.892 120.570 -0.010 0.000 2.142 177 I HA -0.252 3.918 4.170 0.001 0.000 0.240 177 I C 2.643 178.738 176.117 -0.036 0.000 1.078 177 I CA 1.114 62.403 61.300 -0.019 0.000 1.343 177 I CB -0.304 37.691 38.000 -0.007 0.000 1.046 177 I HN -0.083 nan 8.210 nan 0.000 0.405 178 A N 1.066 123.865 122.820 -0.035 0.000 1.873 178 A HA -0.193 4.128 4.320 0.001 0.000 0.218 178 A C 2.291 179.837 177.584 -0.063 0.000 1.193 178 A CA 1.688 53.702 52.037 -0.039 0.000 0.629 178 A CB -1.018 17.965 19.000 -0.029 0.000 0.826 178 A HN 0.417 nan 8.150 nan 0.000 0.447 179 L N -0.552 120.610 121.223 -0.103 0.000 2.217 179 L HA -0.107 4.234 4.340 0.001 0.000 0.211 179 L C 2.771 179.549 176.870 -0.152 0.000 1.107 179 L CA 1.080 55.827 54.840 -0.155 0.000 0.783 179 L CB -0.433 41.455 42.059 -0.285 0.000 0.919 179 L HN 0.325 nan 8.230 nan 0.000 0.442 180 S N 0.415 116.037 115.700 -0.130 0.000 2.348 180 S HA -0.195 4.276 4.470 0.001 0.000 0.221 180 S C 1.722 176.287 174.600 -0.058 0.000 1.033 180 S CA 1.719 59.865 58.200 -0.090 0.000 1.010 180 S CB -0.262 62.904 63.200 -0.057 0.000 0.891 180 S HN 0.604 nan 8.310 nan 0.000 0.442 181 E N 1.189 121.361 120.200 -0.046 0.000 2.478 181 E HA -0.071 4.280 4.350 0.001 0.000 0.198 181 E C 1.033 177.614 176.600 -0.032 0.000 1.046 181 E CA 0.662 57.043 56.400 -0.032 0.000 0.870 181 E CB -0.236 29.449 29.700 -0.024 0.000 0.818 181 E HN 0.555 nan 8.360 nan 0.000 0.527 182 E N 0.327 120.501 120.200 -0.043 0.000 2.479 182 E HA 0.066 4.416 4.350 0.001 0.000 0.193 182 E C 0.966 177.546 176.600 -0.035 0.000 1.049 182 E CA 0.260 56.639 56.400 -0.037 0.000 0.870 182 E CB 0.413 30.089 29.700 -0.041 0.000 0.944 182 E HN 0.508 nan 8.360 nan 0.000 0.492 183 G N 1.385 110.161 108.800 -0.040 0.000 2.184 183 G HA2 -0.322 3.639 3.960 0.001 0.000 0.264 183 G HA3 -0.322 3.639 3.960 0.001 0.000 0.264 183 G C 0.917 175.796 174.900 -0.036 0.000 0.975 183 G CA 0.640 45.721 45.100 -0.032 0.000 0.642 183 G HN 0.316 nan 8.290 nan 0.000 0.536 184 I N 0.686 121.220 120.570 -0.060 0.000 2.339 184 I HA 0.341 4.512 4.170 0.001 0.000 0.245 184 I C 1.941 177.987 176.117 -0.118 0.000 1.096 184 I CA 1.090 62.352 61.300 -0.063 0.000 1.408 184 I CB -0.202 37.758 38.000 -0.067 0.000 1.092 184 I HN 0.398 nan 8.210 nan 0.000 0.423 185 A N 0.645 123.316 122.820 -0.249 0.000 2.269 185 A HA 0.623 4.943 4.320 0.001 0.000 0.319 185 A C -0.487 177.011 177.584 -0.143 0.000 1.110 185 A CA -0.352 51.442 52.037 -0.406 0.000 0.847 185 A CB 0.887 19.325 19.000 -0.936 0.000 1.161 185 A HN -0.045 nan 8.150 nan 0.000 0.497 186 V N 1.842 121.747 119.914 -0.015 0.000 2.407 186 V HA 0.182 4.303 4.120 0.001 0.000 0.278 186 V C -0.072 176.046 176.094 0.041 0.000 1.037 186 V CA -0.494 61.817 62.300 0.018 0.000 0.900 186 V CB 1.288 33.121 31.823 0.017 0.000 0.983 186 V HN 0.917 nan 8.190 nan 0.000 0.459 187 D N 6.850 127.261 120.400 0.018 0.000 2.358 187 D HA 0.162 4.803 4.640 0.001 0.000 0.258 187 D C -1.598 174.744 176.300 0.069 0.000 1.223 187 D CA -1.802 52.221 54.000 0.037 0.000 0.886 187 D CB 1.770 42.579 40.800 0.016 0.000 1.120 187 D HN 0.220 nan 8.370 nan 0.000 0.482 188 P HA -0.069 nan 4.420 nan 0.000 0.220 188 P C 1.042 178.471 177.300 0.214 0.000 1.148 188 P CA 0.893 64.098 63.100 0.176 0.000 0.803 188 P CB 0.222 32.026 31.700 0.172 0.000 0.782 189 R N -0.654 119.922 120.500 0.125 0.000 2.120 189 R HA -0.079 4.262 4.340 0.001 0.000 0.234 189 R C 2.134 178.455 176.300 0.034 0.000 1.123 189 R CA 1.933 58.082 56.100 0.081 0.000 0.975 189 R CB -1.357 28.964 30.300 0.035 0.000 0.866 189 R HN 0.333 nan 8.270 nan 0.000 0.446 190 T N -1.384 113.194 114.554 0.039 0.000 3.085 190 T HA 0.067 4.418 4.350 0.001 0.000 0.263 190 T C 1.712 176.420 174.700 0.013 0.000 1.127 190 T CA 0.493 62.599 62.100 0.009 0.000 1.103 190 T CB -0.025 68.846 68.868 0.005 0.000 0.921 190 T HN 0.133 nan 8.240 nan 0.000 0.510 191 L N 0.105 121.375 121.223 0.078 0.000 2.492 191 L HA 0.280 4.621 4.340 0.001 0.000 0.223 191 L C 2.966 179.881 176.870 0.076 0.000 1.132 191 L CA 0.233 55.148 54.840 0.125 0.000 0.850 191 L CB -0.465 41.719 42.059 0.208 0.000 0.966 191 L HN 0.248 nan 8.230 nan 0.000 0.454 192 R N 1.232 121.599 120.500 -0.222 0.000 2.070 192 R HA -0.182 4.159 4.340 0.001 0.000 0.233 192 R C 2.368 178.450 176.300 -0.364 0.000 1.137 192 R CA 1.648 57.269 56.100 -0.798 0.000 0.945 192 R CB -0.248 29.532 30.300 -0.866 0.000 0.845 192 R HN 0.267 nan 8.270 nan 0.000 0.430 193 A N 0.958 123.658 122.820 -0.199 0.000 1.883 193 A HA -0.147 4.173 4.320 0.001 0.000 0.217 193 A C 2.444 179.979 177.584 -0.083 0.000 1.186 193 A CA 1.948 53.910 52.037 -0.127 0.000 0.624 193 A CB -0.983 17.969 19.000 -0.079 0.000 0.822 193 A HN 0.603 nan 8.150 nan 0.000 0.444 194 A N -1.879 120.925 122.820 -0.028 0.000 1.902 194 A HA -0.177 4.144 4.320 0.001 0.000 0.217 194 A C 2.018 179.626 177.584 0.038 0.000 1.181 194 A CA 1.584 53.624 52.037 0.006 0.000 0.623 194 A CB -0.883 18.134 19.000 0.028 0.000 0.818 194 A HN 0.857 nan 8.150 nan 0.000 0.443 195 W N 0.762 122.006 121.300 -0.095 0.000 2.381 195 W HA -0.112 4.549 4.660 0.002 0.000 0.301 195 W C 2.084 178.487 176.519 -0.194 0.000 1.205 195 W CA 1.811 59.129 57.345 -0.046 0.000 1.285 195 W CB -0.015 29.562 29.460 0.195 0.000 1.133 195 W HN 0.462 nan 8.180 nan 0.000 0.521 196 E N 0.020 120.149 120.200 -0.119 0.000 2.051 196 E HA -0.220 4.131 4.350 0.001 0.000 0.192 196 E C 2.330 178.576 176.600 -0.590 0.000 0.991 196 E CA 1.286 57.265 56.400 -0.701 0.000 0.799 196 E CB -0.659 28.535 29.700 -0.844 0.000 0.748 196 E HN 0.304 nan 8.360 nan 0.000 0.449 197 A N 1.526 124.178 122.820 -0.279 0.000 1.917 197 A HA -0.305 4.015 4.320 0.001 0.000 0.219 197 A C 2.089 179.615 177.584 -0.096 0.000 1.182 197 A CA 2.094 54.055 52.037 -0.128 0.000 0.633 197 A CB -0.465 18.494 19.000 -0.069 0.000 0.819 197 A HN 0.209 nan 8.150 nan 0.000 0.448 198 E N -0.361 119.745 120.200 -0.157 0.000 2.016 198 E HA -0.073 4.278 4.350 0.001 0.000 0.190 198 E C 1.837 178.390 176.600 -0.078 0.000 0.985 198 E CA 1.673 58.003 56.400 -0.117 0.000 0.802 198 E CB -0.495 29.091 29.700 -0.189 0.000 0.762 198 E HN 0.197 nan 8.360 nan 0.000 0.448 199 V N 0.605 120.319 119.914 -0.333 0.000 2.379 199 V HA -0.159 3.962 4.120 0.001 0.000 0.245 199 V C 2.183 178.441 176.094 0.272 0.000 1.044 199 V CA 1.551 63.745 62.300 -0.178 0.000 1.036 199 V CB -0.659 30.568 31.823 -0.992 0.000 0.664 199 V HN 0.242 nan 8.190 nan 0.000 0.453 200 F N 1.098 121.064 119.950 0.026 0.000 2.134 200 F HA -0.132 4.395 4.527 0.001 0.000 0.299 200 F C 2.509 178.344 175.800 0.058 0.000 1.097 200 F CA 1.022 59.066 58.000 0.073 0.000 1.264 200 F CB -1.644 37.397 39.000 0.068 0.000 1.001 200 F HN 0.156 nan 8.300 nan 0.000 0.479 201 A N 0.327 123.289 122.820 0.238 0.000 1.902 201 A HA -0.042 4.279 4.320 0.001 0.000 0.217 201 A C 2.641 180.296 177.584 0.119 0.000 1.181 201 A CA 1.825 53.947 52.037 0.142 0.000 0.623 201 A CB -1.494 17.563 19.000 0.095 0.000 0.818 201 A HN 0.386 nan 8.150 nan 0.000 0.443 202 G N -0.125 108.774 108.800 0.165 0.000 2.402 202 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 202 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 202 G C 1.538 176.449 174.900 0.018 0.000 1.162 202 G CA 1.041 46.192 45.100 0.086 0.000 0.777 202 G HN 0.460 nan 8.290 nan 0.000 0.539 203 I N 0.825 121.470 120.570 0.125 0.000 2.163 203 I HA -0.222 3.949 4.170 0.001 0.000 0.243 203 I C 2.604 178.738 176.117 0.029 0.000 1.085 203 I CA 1.343 62.699 61.300 0.092 0.000 1.347 203 I CB -0.326 37.777 38.000 0.173 0.000 1.044 203 I HN 0.236 nan 8.210 nan 0.000 0.408 204 N N 0.111 118.833 118.700 0.037 0.000 2.142 204 N HA -0.224 4.517 4.740 0.001 0.000 0.186 204 N C 1.792 177.302 175.510 -0.001 0.000 1.023 204 N CA 0.829 53.883 53.050 0.007 0.000 0.852 204 N CB -0.074 38.422 38.487 0.014 0.000 0.998 204 N HN 0.321 nan 8.380 nan 0.000 0.424 205 E N 0.812 121.015 120.200 0.004 0.000 2.209 205 E HA -0.123 4.228 4.350 0.001 0.000 0.196 205 E C 1.306 177.886 176.600 -0.032 0.000 0.993 205 E CA 0.759 57.152 56.400 -0.012 0.000 0.819 205 E CB 0.042 29.735 29.700 -0.010 0.000 0.745 205 E HN 0.355 nan 8.360 nan 0.000 0.477 206 A N 0.094 122.890 122.820 -0.040 0.000 2.259 206 A HA 0.023 4.344 4.320 0.001 0.000 0.208 206 A C 1.113 178.677 177.584 -0.033 0.000 1.201 206 A CA 1.100 53.107 52.037 -0.051 0.000 0.824 206 A CB -0.616 18.340 19.000 -0.073 0.000 0.838 206 A HN 0.426 nan 8.150 nan 0.000 0.485 207 T N -4.251 110.288 114.554 -0.025 0.000 5.888 207 T HA -0.189 4.162 4.350 0.001 0.000 0.275 207 T C 0.011 174.697 174.700 -0.023 0.000 2.123 207 T CA 1.404 63.492 62.100 -0.021 0.000 3.523 207 T CB -2.798 66.059 68.868 -0.019 0.000 1.240 207 T HN 0.430 nan 8.240 nan 0.000 1.133 208 L N 0.557 121.766 121.223 -0.023 0.000 2.331 208 L HA 0.677 5.017 4.340 0.001 0.000 0.268 208 L C 0.381 177.225 176.870 -0.044 0.000 1.015 208 L CA -1.464 53.361 54.840 -0.026 0.000 0.807 208 L CB 0.834 42.884 42.059 -0.014 0.000 1.293 208 L HN 0.125 nan 8.230 nan 0.000 0.451 209 N N 0.268 118.928 118.700 -0.065 0.000 2.421 209 N HA 0.269 5.010 4.740 0.001 0.000 0.285 209 N C -0.795 174.602 175.510 -0.189 0.000 1.027 209 N CA -0.456 52.525 53.050 -0.115 0.000 0.918 209 N CB 2.270 40.690 38.487 -0.112 0.000 1.152 209 N HN 0.148 nan 8.380 nan 0.000 0.485 210 V N 3.886 123.636 119.914 -0.273 0.000 2.479 210 V HA 0.119 4.240 4.120 0.001 0.000 0.281 210 V C -1.721 174.031 176.094 -0.569 0.000 1.031 210 V CA -0.931 61.072 62.300 -0.496 0.000 1.038 210 V CB 0.068 31.507 31.823 -0.641 0.000 0.981 210 V HN 0.532 nan 8.190 nan 0.000 0.478 211 P HA 0.441 nan 4.420 nan 0.000 0.274 211 P C -0.804 176.167 177.300 -0.550 0.000 1.231 211 P CA -0.487 62.230 63.100 -0.638 0.000 0.790 211 P CB 0.515 31.782 31.700 -0.722 0.000 0.951 212 Q N 0.599 120.234 119.800 -0.274 0.000 2.795 212 Q HA 0.486 4.827 4.340 0.001 0.000 0.220 212 Q C -1.371 174.578 176.000 -0.086 0.000 0.795 212 Q CA 0.575 56.306 55.803 -0.120 0.000 0.875 212 Q CB 0.310 28.996 28.738 -0.087 0.000 1.467 212 Q HN 0.608 nan 8.270 nan 0.000 0.449 213 E N -0.773 119.383 120.200 -0.074 0.000 7.544 213 E HA 0.317 4.667 4.350 0.001 0.000 0.387 213 E C -0.605 175.935 176.600 -0.100 0.000 0.583 213 E CA 1.071 57.430 56.400 -0.069 0.000 1.114 213 E CB -1.814 27.887 29.700 0.001 0.000 0.941 213 E HN 0.946 nan 8.360 nan 0.000 0.262 214 Q N -0.553 119.094 119.800 -0.256 0.000 2.232 214 Q HA 0.856 5.196 4.340 0.001 0.000 0.167 214 Q C 1.739 177.422 176.000 -0.529 0.000 0.632 214 Q CA 1.398 57.033 55.803 -0.279 0.000 0.873 214 Q CB -0.582 28.085 28.738 -0.117 0.000 1.172 214 Q HN 2.554 nan 8.270 nan 0.000 0.381 215 A N 1.210 123.808 122.820 -0.369 0.000 2.476 215 A HA 0.574 4.895 4.320 0.001 0.000 0.275 215 A C -0.751 176.587 177.584 -0.409 0.000 1.133 215 A CA -0.029 51.838 52.037 -0.283 0.000 0.797 215 A CB -0.739 18.168 19.000 -0.155 0.000 1.081 215 A HN 0.486 nan 8.150 nan 0.000 0.510 216 Y N 1.599 121.868 120.300 -0.052 0.000 2.457 216 Y HA 0.561 5.112 4.550 0.001 0.000 0.333 216 Y C 0.798 176.638 175.900 -0.099 0.000 1.119 216 Y CA -0.687 57.353 58.100 -0.100 0.000 1.143 216 Y CB 1.239 39.648 38.460 -0.086 0.000 1.230 216 Y HN 0.524 nan 8.280 nan 0.000 0.469 217 R N 1.159 121.690 120.500 0.052 0.000 2.338 217 R HA 0.538 4.879 4.340 0.001 0.000 0.317 217 R C -0.590 175.766 176.300 0.094 0.000 0.968 217 R CA -0.393 55.745 56.100 0.064 0.000 0.849 217 R CB 1.819 32.175 30.300 0.093 0.000 1.128 217 R HN 0.757 nan 8.270 nan 0.000 0.448 218 T N -0.910 113.672 114.554 0.047 0.000 2.883 218 T HA 0.604 4.954 4.350 0.001 0.000 0.296 218 T C 0.432 175.111 174.700 -0.035 0.000 1.117 218 T CA 0.450 62.544 62.100 -0.010 0.000 1.006 218 T CB 1.569 70.415 68.868 -0.037 0.000 1.191 218 T HN 0.678 nan 8.240 nan 0.000 0.508 219 G N 0.311 109.059 108.800 -0.087 0.000 2.425 219 G HA2 -0.074 3.887 3.960 0.001 0.000 0.177 219 G HA3 -0.074 3.887 3.960 0.001 0.000 0.177 219 G C 1.148 175.906 174.900 -0.236 0.000 0.999 219 G CA 0.432 45.458 45.100 -0.123 0.000 0.723 219 G HN 1.177 nan 8.290 nan 0.000 0.491 220 G N 0.963 109.598 108.800 -0.275 0.000 2.440 220 G HA2 -0.138 3.823 3.960 0.001 0.000 0.218 220 G HA3 -0.138 3.823 3.960 0.001 0.000 0.218 220 G C 1.550 176.284 174.900 -0.276 0.000 1.154 220 G CA 1.604 46.437 45.100 -0.445 0.000 0.767 220 G HN 0.545 nan 8.290 nan 0.000 0.552 221 K N 0.218 120.524 120.400 -0.157 0.000 2.283 221 K HA 0.005 4.326 4.320 0.001 0.000 0.202 221 K C 1.977 178.538 176.600 -0.065 0.000 1.048 221 K CA 0.861 57.095 56.287 -0.088 0.000 0.948 221 K CB 0.015 32.466 32.500 -0.082 0.000 0.742 221 K HN 0.228 nan 8.250 nan 0.000 0.458 222 K N -0.472 119.872 120.400 -0.093 0.000 2.374 222 K HA 0.099 4.420 4.320 0.001 0.000 0.196 222 K C 0.528 177.102 176.600 -0.043 0.000 1.023 222 K CA 0.388 56.640 56.287 -0.058 0.000 1.103 222 K CB 0.963 33.429 32.500 -0.057 0.000 0.848 222 K HN 0.257 nan 8.250 nan 0.000 0.528 223 G N 1.762 110.526 108.800 -0.060 0.000 2.147 223 G HA2 -0.247 3.713 3.960 0.001 0.000 0.244 223 G HA3 -0.247 3.713 3.960 0.001 0.000 0.244 223 G C -0.193 174.704 174.900 -0.005 0.000 1.005 223 G CA -0.240 44.894 45.100 0.057 0.000 0.713 223 G HN 0.207 nan 8.290 nan 0.000 0.515 224 L N 1.893 122.975 121.223 -0.235 0.000 2.324 224 L HA 0.514 4.855 4.340 0.001 0.000 0.274 224 L C 0.408 177.102 176.870 -0.294 0.000 1.012 224 L CA -0.962 53.784 54.840 -0.156 0.000 0.859 224 L CB 0.749 42.751 42.059 -0.095 0.000 1.224 224 L HN 0.167 nan 8.230 nan 0.000 0.429 225 H N 0.443 119.515 119.070 0.003 0.000 2.693 225 H HA 0.426 4.982 4.556 0.001 0.000 0.348 225 H C 0.126 175.450 175.328 -0.006 0.000 1.222 225 H CA -0.525 55.518 56.048 -0.007 0.000 1.270 225 H CB 2.118 31.867 29.762 -0.020 0.000 1.798 225 H HN 0.503 nan 8.280 nan 0.000 0.592 226 T N -1.211 113.418 114.554 0.124 0.000 2.698 226 T HA -0.064 4.287 4.350 0.001 0.000 0.295 226 T C 1.373 176.058 174.700 -0.024 0.000 1.007 226 T CA -0.621 61.514 62.100 0.058 0.000 0.980 226 T CB 0.544 69.470 68.868 0.097 0.000 1.036 226 T HN 0.726 nan 8.240 nan 0.000 0.526 227 E N 0.137 120.239 120.200 -0.162 0.000 2.463 227 E HA -0.210 4.141 4.350 0.001 0.000 0.201 227 E C 1.250 177.681 176.600 -0.281 0.000 1.045 227 E CA 1.364 57.622 56.400 -0.237 0.000 0.872 227 E CB -0.668 28.857 29.700 -0.292 0.000 0.797 227 E HN 0.940 nan 8.360 nan 0.000 0.538 228 H N -0.247 118.806 119.070 -0.028 0.000 2.465 228 H HA 0.096 4.653 4.556 0.001 0.000 0.289 228 H C 1.889 177.159 175.328 -0.097 0.000 1.022 228 H CA 0.741 56.753 56.048 -0.059 0.000 1.340 228 H CB 0.213 29.935 29.762 -0.066 0.000 1.437 228 H HN 0.063 nan 8.280 nan 0.000 0.539 229 L N 0.719 121.927 121.223 -0.025 0.000 2.005 229 L HA -0.017 4.324 4.340 0.001 0.000 0.207 229 L C 2.443 179.200 176.870 -0.188 0.000 1.072 229 L CA 1.911 56.653 54.840 -0.164 0.000 0.744 229 L CB -1.074 40.792 42.059 -0.322 0.000 0.895 229 L HN 0.314 nan 8.230 nan 0.000 0.433 230 G N -0.235 108.481 108.800 -0.139 0.000 2.631 230 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 230 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 230 G C -0.499 174.343 174.900 -0.097 0.000 1.214 230 G CA 1.161 46.192 45.100 -0.115 0.000 0.785 230 G HN 0.369 nan 8.290 nan 0.000 0.596 231 P HA -0.137 nan 4.420 nan 0.000 0.216 231 P C 2.084 179.348 177.300 -0.060 0.000 1.153 231 P CA 1.260 64.330 63.100 -0.051 0.000 0.858 231 P CB -0.150 31.534 31.700 -0.027 0.000 0.789 232 M N -1.357 118.197 119.600 -0.076 0.000 2.132 232 M HA -0.128 4.353 4.480 0.001 0.000 0.263 232 M C 1.829 178.064 176.300 -0.109 0.000 1.065 232 M CA 1.736 56.983 55.300 -0.087 0.000 1.122 232 M CB -0.532 32.007 32.600 -0.102 0.000 1.365 232 M HN -0.093 nan 8.290 nan 0.000 0.411 233 L N -0.292 120.831 121.223 -0.166 0.000 2.093 233 L HA -0.137 4.204 4.340 0.001 0.000 0.208 233 L C 2.731 179.556 176.870 -0.075 0.000 1.085 233 L CA 1.047 55.780 54.840 -0.178 0.000 0.755 233 L CB -1.000 40.880 42.059 -0.299 0.000 0.904 233 L HN 0.346 nan 8.230 nan 0.000 0.435 234 A N 0.251 123.033 122.820 -0.064 0.000 1.883 234 A HA -0.240 4.081 4.320 0.001 0.000 0.217 234 A C 2.136 179.706 177.584 -0.023 0.000 1.186 234 A CA 1.778 53.794 52.037 -0.034 0.000 0.624 234 A CB -0.458 18.522 19.000 -0.034 0.000 0.822 234 A HN 0.434 nan 8.150 nan 0.000 0.444 235 E N -0.700 119.482 120.200 -0.030 0.000 2.038 235 E HA -0.211 4.140 4.350 0.001 0.000 0.195 235 E C 2.044 178.640 176.600 -0.006 0.000 1.000 235 E CA 1.426 57.813 56.400 -0.022 0.000 0.803 235 E CB -0.306 29.377 29.700 -0.028 0.000 0.750 235 E HN 0.564 nan 8.360 nan 0.000 0.448 236 M N 1.101 120.708 119.600 0.011 0.000 2.252 236 M HA -0.192 4.289 4.480 0.001 0.000 0.255 236 M C 1.306 177.640 176.300 0.056 0.000 1.085 236 M CA 1.059 56.401 55.300 0.071 0.000 1.059 236 M CB -0.535 32.140 32.600 0.125 0.000 1.375 236 M HN 0.180 nan 8.290 nan 0.000 0.409 237 Q N 0.929 120.740 119.800 0.018 0.000 2.310 237 Q HA -0.117 4.224 4.340 0.001 0.000 0.315 237 Q C -0.642 175.302 176.000 -0.093 0.000 1.081 237 Q CA 0.740 56.520 55.803 -0.037 0.000 0.981 237 Q CB -0.020 28.705 28.738 -0.021 0.000 1.184 237 Q HN 0.370 nan 8.270 nan 0.000 0.389 238 Y N 0.000 120.196 120.300 -0.173 0.000 2.660 238 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 238 Y CA 0.000 57.995 58.100 -0.174 0.000 1.940 238 Y CB 0.000 38.305 38.460 -0.258 0.000 1.050 238 Y HN 0.000 nan 8.280 nan 0.000 0.758