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 3aoh_1_B DATA FIRST_RESID 7 DATA SEQUENCE KAPVFTVRTQ GREYGEFVLE PLERGFGVTL GNPLRRILLS SIPGTAVTSV DATA SEQUENCE YIEDVLHEFS TIPGVKEDVV EIILNLKELV VRFLNPSLQT VTLLLKAEGP DATA SEQUENCE KEVKARDFLP VADVEIMNPD LHIATLEEGG RLNMEVRVDR GVGYVPAEKH DATA SEQUENCE GIKDRINAIP VDAVFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVE ILREHLTYFS NPQ 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.597 176.600 -0.005 0.000 0.988 7 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 7 K CB 0.000 32.502 32.500 0.003 0.000 1.064 8 A N 1.790 124.610 122.820 -0.001 0.000 2.451 8 A HA 0.382 4.702 4.320 -0.000 0.000 0.266 8 A C -2.294 175.299 177.584 0.016 0.000 1.119 8 A CA -0.901 51.136 52.037 0.001 0.000 0.786 8 A CB -0.716 18.287 19.000 0.005 0.000 1.061 8 A HN 0.260 nan 8.150 nan 0.000 0.503 9 P HA 0.078 nan 4.420 nan 0.000 0.255 9 P C -0.453 176.898 177.300 0.085 0.000 1.173 9 P CA 0.170 63.297 63.100 0.045 0.000 0.780 9 P CB 0.226 31.945 31.700 0.032 0.000 0.758 10 V N 5.937 125.902 119.914 0.085 0.000 2.403 10 V HA -0.028 4.092 4.120 -0.000 0.000 0.265 10 V C 0.439 176.629 176.094 0.160 0.000 1.034 10 V CA 0.116 62.473 62.300 0.094 0.000 1.036 10 V CB -0.855 30.997 31.823 0.049 0.000 1.032 10 V HN 0.393 nan 8.190 nan 0.000 0.478 11 F N 6.832 126.795 119.950 0.022 0.000 2.499 11 F HA 0.380 4.907 4.527 -0.000 0.000 0.353 11 F C 1.038 176.871 175.800 0.055 0.000 1.196 11 F CA -1.035 56.989 58.000 0.040 0.000 1.244 11 F CB 0.023 39.038 39.000 0.025 0.000 1.577 11 F HN 0.600 nan 8.300 nan 0.000 0.614 12 T N 1.733 116.112 114.554 -0.292 0.000 2.899 12 T HA 0.674 5.024 4.350 -0.000 0.000 0.295 12 T C -0.391 174.008 174.700 -0.501 0.000 1.033 12 T CA -0.601 61.304 62.100 -0.325 0.000 1.084 12 T CB 1.643 70.417 68.868 -0.157 0.000 0.979 12 T HN 0.228 nan 8.240 nan 0.000 0.532 13 V N 2.339 122.034 119.914 -0.364 0.000 2.760 13 V HA 0.600 4.720 4.120 -0.000 0.000 0.309 13 V C -0.253 175.673 176.094 -0.280 0.000 1.077 13 V CA -1.045 61.071 62.300 -0.307 0.000 0.910 13 V CB 2.138 33.849 31.823 -0.186 0.000 1.008 13 V HN 0.928 nan 8.190 nan 0.000 0.424 14 R N 1.680 121.939 120.500 -0.401 0.000 2.576 14 R HA 0.487 4.827 4.340 -0.000 0.000 0.283 14 R C -0.843 175.188 176.300 -0.449 0.000 1.493 14 R CA -0.302 55.581 56.100 -0.363 0.000 1.170 14 R CB 1.897 31.984 30.300 -0.355 0.000 1.189 14 R HN 0.738 nan 8.270 nan 0.000 0.542 15 T N 1.737 116.115 114.554 -0.294 0.000 2.779 15 T HA 0.285 4.635 4.350 -0.000 0.000 0.280 15 T C -0.765 173.842 174.700 -0.155 0.000 0.987 15 T CA -0.546 61.413 62.100 -0.236 0.000 0.966 15 T CB 1.001 69.815 68.868 -0.089 0.000 0.933 15 T HN 0.262 nan 8.240 nan 0.000 0.442 16 Q N 3.373 123.090 119.800 -0.138 0.000 2.363 16 Q HA 0.537 4.877 4.340 -0.000 0.000 0.265 16 Q C 0.715 176.722 176.000 0.012 0.000 1.032 16 Q CA -0.119 55.648 55.803 -0.059 0.000 0.746 16 Q CB 1.128 29.827 28.738 -0.065 0.000 1.237 16 Q HN 1.207 nan 8.270 nan 0.000 0.475 17 G N 2.878 111.688 108.800 0.016 0.000 2.512 17 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.240 17 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.240 17 G C 0.123 175.050 174.900 0.044 0.000 1.246 17 G CA 0.004 45.127 45.100 0.037 0.000 0.919 17 G HN 0.592 nan 8.290 nan 0.000 0.577 18 R N 0.138 120.673 120.500 0.058 0.000 2.509 18 R HA 0.364 4.704 4.340 -0.000 0.000 0.297 18 R C 1.382 177.730 176.300 0.080 0.000 0.951 18 R CA 0.520 56.657 56.100 0.062 0.000 1.103 18 R CB 0.893 31.223 30.300 0.050 0.000 1.283 18 R HN 0.441 nan 8.270 nan 0.000 0.534 19 E N 0.629 120.888 120.200 0.099 0.000 2.094 19 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 19 E C -0.224 176.439 176.600 0.106 0.000 0.950 19 E CA 0.602 57.078 56.400 0.128 0.000 0.842 19 E CB 0.217 30.013 29.700 0.160 0.000 0.816 19 E HN 0.179 nan 8.360 nan 0.000 0.465 20 Y N -0.352 119.904 120.300 -0.074 0.000 2.335 20 Y HA 0.531 5.081 4.550 -0.000 0.000 0.323 20 Y C -0.136 175.590 175.900 -0.290 0.000 1.224 20 Y CA -0.565 57.363 58.100 -0.286 0.000 1.241 20 Y CB 1.383 39.730 38.460 -0.190 0.000 1.235 20 Y HN 0.051 nan 8.280 nan 0.000 0.492 21 G N 5.300 114.119 108.800 0.033 0.000 2.267 21 G HA2 0.153 4.113 3.960 -0.000 0.000 0.285 21 G HA3 0.153 4.113 3.960 -0.000 0.000 0.285 21 G C -1.844 172.501 174.900 -0.925 0.000 1.323 21 G CA -0.666 44.155 45.100 -0.465 0.000 1.306 21 G HN 0.501 nan 8.290 nan 0.000 0.617 22 E N 1.260 120.791 120.200 -1.116 0.000 2.249 22 E HA 0.540 4.890 4.350 -0.000 0.000 0.280 22 E C -1.044 174.859 176.600 -1.161 0.000 1.016 22 E CA -0.182 55.698 56.400 -0.867 0.000 0.830 22 E CB 1.913 31.247 29.700 -0.611 0.000 1.081 22 E HN 0.296 nan 8.360 nan 0.000 0.395 23 F N 0.965 120.884 119.950 -0.052 0.000 2.562 23 F HA 0.280 4.807 4.527 -0.000 0.000 0.319 23 F C -0.115 175.712 175.800 0.046 0.000 1.154 23 F CA -0.886 57.108 58.000 -0.010 0.000 0.931 23 F CB 1.366 40.474 39.000 0.180 0.000 1.198 23 F HN 0.014 nan 8.300 nan 0.000 0.444 24 V N 4.241 124.233 119.914 0.129 0.000 2.667 24 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 24 V C -0.886 175.335 176.094 0.211 0.000 1.048 24 V CA -0.842 61.534 62.300 0.125 0.000 0.928 24 V CB 2.276 34.115 31.823 0.026 0.000 1.004 24 V HN 0.634 nan 8.190 nan 0.000 0.444 25 L N 4.764 126.109 121.223 0.203 0.000 2.595 25 L HA 0.601 4.941 4.340 -0.000 0.000 0.259 25 L C -0.743 176.208 176.870 0.135 0.000 1.033 25 L CA 0.137 55.110 54.840 0.221 0.000 0.901 25 L CB 0.912 43.132 42.059 0.267 0.000 1.151 25 L HN 0.866 nan 8.230 nan 0.000 0.453 26 E N 4.146 124.407 120.200 0.101 0.000 2.433 26 E HA 0.687 5.037 4.350 -0.000 0.000 0.278 26 E C -3.207 173.425 176.600 0.053 0.000 0.976 26 E CA -2.109 54.333 56.400 0.071 0.000 0.793 26 E CB 2.038 31.773 29.700 0.058 0.000 1.311 26 E HN 0.172 nan 8.360 nan 0.000 0.460 27 P HA 0.534 nan 4.420 nan 0.000 0.280 27 P C -0.724 176.599 177.300 0.039 0.000 1.272 27 P CA -0.608 62.516 63.100 0.041 0.000 0.819 27 P CB 0.737 32.455 31.700 0.031 0.000 1.122 28 L N -1.099 120.157 121.223 0.055 0.000 2.376 28 L HA 0.506 4.846 4.340 -0.000 0.000 0.258 28 L C 0.455 177.384 176.870 0.098 0.000 1.013 28 L CA -1.148 53.726 54.840 0.057 0.000 0.822 28 L CB 1.422 43.546 42.059 0.108 0.000 1.388 28 L HN 0.248 nan 8.230 nan 0.000 0.413 29 E N 0.592 120.856 120.200 0.106 0.000 2.435 29 E HA 0.139 4.489 4.350 -0.000 0.000 0.254 29 E C -0.269 176.539 176.600 0.347 0.000 1.289 29 E CA -0.414 56.119 56.400 0.220 0.000 0.983 29 E CB 0.474 30.305 29.700 0.219 0.000 1.010 29 E HN 0.379 nan 8.360 nan 0.000 0.509 30 R N -0.227 120.421 120.500 0.246 0.000 2.486 30 R HA -0.069 4.271 4.340 -0.000 0.000 0.304 30 R C 0.776 177.100 176.300 0.039 0.000 0.913 30 R CA 1.055 57.228 56.100 0.123 0.000 1.124 30 R CB -0.357 29.985 30.300 0.070 0.000 0.891 30 R HN 0.794 nan 8.270 nan 0.000 0.410 31 G N 3.362 112.163 108.800 0.002 0.000 2.395 31 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.300 31 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.300 31 G C 0.212 174.998 174.900 -0.191 0.000 0.998 31 G CA 0.320 45.370 45.100 -0.083 0.000 1.046 31 G HN 0.692 nan 8.290 nan 0.000 0.513 32 F N -0.391 119.578 119.950 0.031 0.000 2.559 32 F HA 0.246 4.773 4.527 -0.000 0.000 0.286 32 F C 2.653 178.486 175.800 0.055 0.000 1.108 32 F CA 0.881 58.903 58.000 0.037 0.000 1.436 32 F CB -0.015 39.002 39.000 0.029 0.000 1.130 32 F HN 0.263 nan 8.300 nan 0.000 0.584 33 G N 0.291 109.223 108.800 0.220 0.000 2.469 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 33 G C 1.597 176.611 174.900 0.191 0.000 1.136 33 G CA 1.575 46.785 45.100 0.182 0.000 0.759 33 G HN 0.241 nan 8.290 nan 0.000 0.562 34 V N 0.646 120.642 119.914 0.136 0.000 2.548 34 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 34 V C 2.939 179.124 176.094 0.153 0.000 1.055 34 V CA 2.093 64.491 62.300 0.163 0.000 1.065 34 V CB -0.993 30.871 31.823 0.067 0.000 0.681 34 V HN 0.341 nan 8.190 nan 0.000 0.462 35 T N 0.576 115.184 114.554 0.090 0.000 2.951 35 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 35 T C 1.728 176.502 174.700 0.124 0.000 1.073 35 T CA 1.198 63.342 62.100 0.073 0.000 1.134 35 T CB -0.116 68.769 68.868 0.030 0.000 0.884 35 T HN 0.319 nan 8.240 nan 0.000 0.479 36 L N 0.285 121.604 121.223 0.160 0.000 2.115 36 L HA 0.226 4.566 4.340 -0.000 0.000 0.200 36 L C 3.022 179.951 176.870 0.098 0.000 1.094 36 L CA 0.973 55.887 54.840 0.124 0.000 0.769 36 L CB -1.451 40.686 42.059 0.131 0.000 0.931 36 L HN 0.279 nan 8.230 nan 0.000 0.455 37 G N 0.966 109.874 108.800 0.180 0.000 2.764 37 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.219 37 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.219 37 G C 1.272 176.079 174.900 -0.154 0.000 1.259 37 G CA 1.775 46.983 45.100 0.179 0.000 0.793 37 G HN 0.424 nan 8.290 nan 0.000 0.633 38 N N 1.615 120.265 118.700 -0.083 0.000 2.037 38 N HA -0.092 4.648 4.740 -0.000 0.000 0.196 38 N C -0.013 175.411 175.510 -0.144 0.000 1.034 38 N CA 2.272 55.199 53.050 -0.206 0.000 0.861 38 N CB -0.996 37.525 38.487 0.055 0.000 1.039 38 N HN 0.254 nan 8.380 nan 0.000 0.427 39 P HA -0.110 nan 4.420 nan 0.000 0.215 39 P C 1.549 178.806 177.300 -0.071 0.000 1.157 39 P CA 1.141 64.217 63.100 -0.040 0.000 0.868 39 P CB -0.059 31.640 31.700 -0.001 0.000 0.788 40 L N -1.040 120.136 121.223 -0.079 0.000 2.042 40 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 40 L C 2.815 179.622 176.870 -0.104 0.000 1.076 40 L CA 1.627 56.417 54.840 -0.084 0.000 0.749 40 L CB -0.640 41.377 42.059 -0.071 0.000 0.893 40 L HN -0.103 nan 8.230 nan 0.000 0.432 41 R N 0.368 120.763 120.500 -0.175 0.000 2.082 41 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 41 R C 2.474 178.710 176.300 -0.107 0.000 1.136 41 R CA 1.606 57.597 56.100 -0.181 0.000 0.935 41 R CB -0.199 29.877 30.300 -0.373 0.000 0.842 41 R HN 0.232 nan 8.270 nan 0.000 0.430 42 R N 0.033 120.469 120.500 -0.106 0.000 2.133 42 R HA -0.174 4.166 4.340 -0.000 0.000 0.247 42 R C 2.192 178.467 176.300 -0.043 0.000 1.151 42 R CA 1.660 57.724 56.100 -0.059 0.000 0.971 42 R CB -0.316 29.955 30.300 -0.048 0.000 0.866 42 R HN 0.349 nan 8.270 nan 0.000 0.447 43 I N 0.619 121.156 120.570 -0.056 0.000 2.270 43 I HA -0.160 4.010 4.170 -0.000 0.000 0.239 43 I C 2.351 178.449 176.117 -0.032 0.000 1.080 43 I CA 0.983 62.251 61.300 -0.054 0.000 1.383 43 I CB -1.205 36.749 38.000 -0.077 0.000 1.097 43 I HN 0.129 nan 8.210 nan 0.000 0.420 44 L N 0.396 121.599 121.223 -0.032 0.000 2.369 44 L HA -0.224 4.116 4.340 -0.000 0.000 0.220 44 L C 2.229 179.110 176.870 0.020 0.000 1.119 44 L CA 1.205 56.041 54.840 -0.007 0.000 0.780 44 L CB -0.463 41.594 42.059 -0.004 0.000 0.906 44 L HN 0.286 nan 8.230 nan 0.000 0.442 45 L N -3.040 118.193 121.223 0.018 0.000 2.642 45 L HA 0.083 4.423 4.340 -0.000 0.000 0.233 45 L C 2.216 179.120 176.870 0.058 0.000 1.077 45 L CA 0.243 55.109 54.840 0.044 0.000 0.879 45 L CB 0.264 42.345 42.059 0.036 0.000 1.151 45 L HN 0.018 nan 8.230 nan 0.000 0.495 46 S N -1.546 114.176 115.700 0.037 0.000 2.514 46 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 46 S C 1.929 176.549 174.600 0.034 0.000 1.046 46 S CA 0.816 59.045 58.200 0.048 0.000 0.914 46 S CB 0.397 63.617 63.200 0.034 0.000 0.807 46 S HN 0.217 nan 8.310 nan 0.000 0.497 47 S N 0.545 116.249 115.700 0.008 0.000 2.412 47 S HA 0.290 4.760 4.470 -0.000 0.000 0.223 47 S C 0.351 174.947 174.600 -0.007 0.000 1.048 47 S CA -0.120 58.076 58.200 -0.007 0.000 0.954 47 S CB -0.354 62.825 63.200 -0.034 0.000 0.840 47 S HN 0.378 nan 8.310 nan 0.000 0.503 48 I N 4.254 124.823 120.570 -0.001 0.000 3.045 48 I HA 0.013 4.183 4.170 -0.000 0.000 0.306 48 I C -2.083 174.032 176.117 -0.004 0.000 1.232 48 I CA -1.035 60.265 61.300 -0.000 0.000 1.415 48 I CB -0.109 37.900 38.000 0.014 0.000 1.364 48 I HN 0.223 nan 8.210 nan 0.000 0.538 49 P HA 0.443 nan 4.420 nan 0.000 0.282 49 P C -0.034 177.241 177.300 -0.042 0.000 1.249 49 P CA -0.163 62.900 63.100 -0.062 0.000 0.806 49 P CB 2.011 33.671 31.700 -0.067 0.000 0.984 50 G N 1.134 109.904 108.800 -0.050 0.000 2.635 50 G HA2 0.608 4.568 3.960 -0.000 0.000 0.194 50 G HA3 0.608 4.568 3.960 -0.000 0.000 0.194 50 G C -1.218 173.679 174.900 -0.005 0.000 1.198 50 G CA -0.276 44.805 45.100 -0.031 0.000 0.972 50 G HN 0.699 nan 8.290 nan 0.000 0.520 51 T N -2.698 111.863 114.554 0.012 0.000 2.903 51 T HA 0.892 5.242 4.350 -0.000 0.000 0.299 51 T C -0.636 174.123 174.700 0.098 0.000 1.093 51 T CA 0.129 62.258 62.100 0.049 0.000 1.002 51 T CB 1.884 70.532 68.868 -0.368 0.000 1.127 51 T HN 2.221 nan 8.240 nan 0.000 0.488 52 A N 1.518 124.389 122.820 0.085 0.000 2.589 52 A HA 0.668 4.988 4.320 -0.000 0.000 0.296 52 A C -0.691 176.806 177.584 -0.145 0.000 1.062 52 A CA -0.876 51.071 52.037 -0.150 0.000 0.686 52 A CB 1.410 20.119 19.000 -0.484 0.000 1.282 52 A HN 1.075 nan 8.150 nan 0.000 0.404 53 V N 2.186 122.016 119.914 -0.141 0.000 2.572 53 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 53 V C 1.203 177.202 176.094 -0.157 0.000 1.039 53 V CA 0.926 63.166 62.300 -0.099 0.000 1.055 53 V CB 0.683 32.465 31.823 -0.068 0.000 0.969 53 V HN 1.055 nan 8.190 nan 0.000 0.482 54 T N 2.277 116.760 114.554 -0.119 0.000 2.990 54 T HA 0.100 4.450 4.350 -0.000 0.000 0.237 54 T C 0.589 175.273 174.700 -0.028 0.000 1.009 54 T CA 0.363 62.357 62.100 -0.176 0.000 1.195 54 T CB 0.212 68.981 68.868 -0.167 0.000 0.885 54 T HN 0.580 nan 8.240 nan 0.000 0.424 55 S N 0.111 115.823 115.700 0.019 0.000 2.569 55 S HA 0.737 5.207 4.470 -0.000 0.000 0.280 55 S C -0.966 173.678 174.600 0.074 0.000 1.111 55 S CA -0.748 57.490 58.200 0.063 0.000 0.887 55 S CB 2.442 65.687 63.200 0.075 0.000 1.095 55 S HN 0.151 nan 8.310 nan 0.000 0.476 56 V N 2.065 122.034 119.914 0.091 0.000 3.126 56 V HA 0.706 4.825 4.120 -0.000 0.000 0.314 56 V C -1.712 174.508 176.094 0.211 0.000 1.138 56 V CA -0.690 61.686 62.300 0.127 0.000 1.034 56 V CB 2.028 33.909 31.823 0.097 0.000 1.075 56 V HN 0.851 nan 8.190 nan 0.000 0.442 57 Y N 1.978 122.294 120.300 0.026 0.000 2.275 57 Y HA 0.634 5.184 4.550 -0.000 0.000 0.319 57 Y C -1.684 174.222 175.900 0.010 0.000 1.204 57 Y CA -1.543 56.565 58.100 0.014 0.000 1.136 57 Y CB 1.065 39.533 38.460 0.013 0.000 1.228 57 Y HN 0.472 nan 8.280 nan 0.000 0.413 58 I N 6.567 127.061 120.570 -0.127 0.000 2.336 58 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 58 I C 1.120 176.968 176.117 -0.449 0.000 0.991 58 I CA -0.304 60.834 61.300 -0.271 0.000 1.227 58 I CB 1.573 39.524 38.000 -0.082 0.000 1.366 58 I HN 0.755 nan 8.210 nan 0.000 0.466 59 E N 4.136 124.000 120.200 -0.561 0.000 2.063 59 E HA -0.351 3.999 4.350 -0.000 0.000 0.221 59 E C 0.833 177.382 176.600 -0.085 0.000 1.052 59 E CA 2.239 58.397 56.400 -0.403 0.000 0.891 59 E CB -0.510 29.046 29.700 -0.241 0.000 0.792 59 E HN 0.783 nan 8.360 nan 0.000 0.482 60 D N 1.048 121.415 120.400 -0.055 0.000 2.350 60 D HA -0.045 4.595 4.640 -0.000 0.000 0.216 60 D C 0.360 176.683 176.300 0.038 0.000 0.968 60 D CA 0.328 54.331 54.000 0.005 0.000 0.894 60 D CB -0.023 40.774 40.800 -0.006 0.000 0.909 60 D HN 0.079 nan 8.370 nan 0.000 0.520 61 V N 1.004 120.946 119.914 0.048 0.000 2.546 61 V HA 0.156 4.276 4.120 -0.000 0.000 0.284 61 V C 0.911 177.066 176.094 0.101 0.000 1.050 61 V CA -0.589 61.756 62.300 0.074 0.000 0.981 61 V CB 1.484 33.346 31.823 0.064 0.000 0.990 61 V HN 0.095 nan 8.190 nan 0.000 0.474 62 L N 2.580 123.829 121.223 0.043 0.000 2.467 62 L HA 0.464 4.804 4.340 -0.000 0.000 0.213 62 L C 0.938 177.706 176.870 -0.171 0.000 1.053 62 L CA 0.851 55.647 54.840 -0.073 0.000 0.847 62 L CB -0.703 41.273 42.059 -0.137 0.000 1.075 62 L HN 0.538 nan 8.230 nan 0.000 0.479 63 H N 0.037 119.159 119.070 0.087 0.000 2.693 63 H HA 0.336 4.892 4.556 -0.000 0.000 0.348 63 H C 0.102 175.468 175.328 0.063 0.000 1.222 63 H CA -0.340 55.777 56.048 0.115 0.000 1.270 63 H CB 2.072 31.941 29.762 0.178 0.000 1.798 63 H HN 0.064 nan 8.280 nan 0.000 0.592 64 E N 0.600 120.919 120.200 0.198 0.000 2.230 64 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 64 E C -0.511 175.793 176.600 -0.494 0.000 0.987 64 E CA 0.438 56.669 56.400 -0.281 0.000 0.841 64 E CB 0.318 29.620 29.700 -0.663 0.000 0.783 64 E HN 0.234 nan 8.360 nan 0.000 0.481 65 F N 0.987 120.983 119.950 0.077 0.000 2.307 65 F HA 0.349 4.876 4.527 -0.000 0.000 0.369 65 F C 0.005 175.831 175.800 0.043 0.000 1.076 65 F CA -0.724 57.298 58.000 0.037 0.000 1.149 65 F CB 1.089 40.087 39.000 -0.002 0.000 1.410 65 F HN -0.127 nan 8.300 nan 0.000 0.481 66 S N 0.088 115.880 115.700 0.153 0.000 2.873 66 S HA 0.807 5.277 4.470 -0.000 0.000 0.303 66 S C -0.879 173.766 174.600 0.075 0.000 1.222 66 S CA -0.880 57.394 58.200 0.123 0.000 0.923 66 S CB 2.135 65.417 63.200 0.137 0.000 1.286 66 S HN 0.393 nan 8.310 nan 0.000 0.571 67 T N 0.406 114.997 114.554 0.062 0.000 3.237 67 T HA 0.518 4.868 4.350 -0.000 0.000 0.319 67 T C -1.546 173.174 174.700 0.033 0.000 1.037 67 T CA -0.601 61.523 62.100 0.041 0.000 1.048 67 T CB 0.296 69.187 68.868 0.038 0.000 1.081 67 T HN 0.625 nan 8.240 nan 0.000 0.455 68 I N 6.987 127.571 120.570 0.022 0.000 2.337 68 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 68 I C -1.983 174.140 176.117 0.010 0.000 1.046 68 I CA -2.271 59.037 61.300 0.013 0.000 1.324 68 I CB 1.365 39.366 38.000 0.001 0.000 1.409 68 I HN 0.453 nan 8.210 nan 0.000 0.494 69 P HA 0.037 nan 4.420 nan 0.000 0.266 69 P C 0.838 178.138 177.300 0.002 0.000 1.195 69 P CA 0.529 63.633 63.100 0.007 0.000 0.768 69 P CB 0.615 32.319 31.700 0.007 0.000 0.838 70 G N 0.821 109.623 108.800 0.003 0.000 2.179 70 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.260 70 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.260 70 G C -0.113 174.787 174.900 0.001 0.000 0.977 70 G CA 0.040 45.140 45.100 -0.000 0.000 0.641 70 G HN 0.538 nan 8.290 nan 0.000 0.533 71 V N 1.312 121.229 119.914 0.005 0.000 2.380 71 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 71 V C 1.387 177.492 176.094 0.018 0.000 1.015 71 V CA 0.060 62.366 62.300 0.010 0.000 0.834 71 V CB 1.428 33.253 31.823 0.003 0.000 1.009 71 V HN 0.359 nan 8.190 nan 0.000 0.428 72 K N 3.176 123.591 120.400 0.026 0.000 2.044 72 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 72 K C 0.839 177.455 176.600 0.026 0.000 1.049 72 K CA 1.357 57.660 56.287 0.026 0.000 0.927 72 K CB 0.275 32.794 32.500 0.031 0.000 0.713 72 K HN 0.767 nan 8.250 nan 0.000 0.443 73 E N 2.145 122.366 120.200 0.035 0.000 2.415 73 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 73 E C -0.582 176.032 176.600 0.023 0.000 1.038 73 E CA 0.181 56.599 56.400 0.031 0.000 0.921 73 E CB 0.421 30.150 29.700 0.048 0.000 0.950 73 E HN 0.202 nan 8.360 nan 0.000 0.438 74 D N 0.378 120.789 120.400 0.018 0.000 2.294 74 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 74 D C 1.348 177.650 176.300 0.003 0.000 1.058 74 D CA -0.553 53.457 54.000 0.016 0.000 0.950 74 D CB 1.324 42.136 40.800 0.019 0.000 1.158 74 D HN 0.078 nan 8.370 nan 0.000 0.453 75 V N 1.195 121.107 119.914 -0.002 0.000 2.236 75 V HA -0.310 3.810 4.120 -0.000 0.000 0.255 75 V C 2.282 178.347 176.094 -0.049 0.000 1.068 75 V CA 1.786 64.073 62.300 -0.022 0.000 1.044 75 V CB -0.828 30.976 31.823 -0.033 0.000 0.653 75 V HN 0.507 nan 8.190 nan 0.000 0.448 76 V N 0.184 120.048 119.914 -0.083 0.000 2.278 76 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 76 V C 2.531 178.599 176.094 -0.043 0.000 1.062 76 V CA 2.556 64.795 62.300 -0.102 0.000 1.038 76 V CB -0.928 30.837 31.823 -0.097 0.000 0.646 76 V HN 0.682 nan 8.190 nan 0.000 0.447 77 E N 0.661 120.852 120.200 -0.016 0.000 2.077 77 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 77 E C 1.889 178.498 176.600 0.014 0.000 0.989 77 E CA 1.764 58.166 56.400 0.002 0.000 0.800 77 E CB -0.413 29.293 29.700 0.010 0.000 0.746 77 E HN 0.629 nan 8.360 nan 0.000 0.452 78 I N 0.623 121.203 120.570 0.016 0.000 2.113 78 I HA -0.241 3.929 4.170 -0.000 0.000 0.238 78 I C 2.482 178.617 176.117 0.029 0.000 1.070 78 I CA 1.382 62.702 61.300 0.032 0.000 1.332 78 I CB -0.756 37.259 38.000 0.026 0.000 1.044 78 I HN 0.256 nan 8.210 nan 0.000 0.402 79 I N -0.197 120.377 120.570 0.007 0.000 2.185 79 I HA -0.291 3.879 4.170 -0.000 0.000 0.246 79 I C 2.303 178.421 176.117 0.002 0.000 1.088 79 I CA 1.772 63.073 61.300 0.002 0.000 1.347 79 I CB -0.968 37.014 38.000 -0.030 0.000 1.041 79 I HN 0.104 nan 8.210 nan 0.000 0.415 80 L N 1.255 122.477 121.223 -0.002 0.000 1.970 80 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 80 L C 2.494 179.374 176.870 0.016 0.000 1.071 80 L CA 1.966 56.809 54.840 0.004 0.000 0.751 80 L CB -1.213 40.848 42.059 0.004 0.000 0.889 80 L HN 0.366 nan 8.230 nan 0.000 0.432 81 N N -0.309 118.409 118.700 0.030 0.000 2.091 81 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 81 N C 1.838 177.375 175.510 0.044 0.000 1.021 81 N CA 1.818 54.896 53.050 0.047 0.000 0.862 81 N CB -0.344 38.190 38.487 0.077 0.000 1.018 81 N HN 0.361 nan 8.380 nan 0.000 0.429 82 L N 0.940 122.190 121.223 0.045 0.000 2.131 82 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 82 L C 2.098 178.964 176.870 -0.007 0.000 1.092 82 L CA 1.091 55.952 54.840 0.035 0.000 0.759 82 L CB -0.477 41.611 42.059 0.049 0.000 0.903 82 L HN 0.165 nan 8.230 nan 0.000 0.435 83 K N 0.412 120.804 120.400 -0.013 0.000 2.152 83 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 83 K C 1.981 178.566 176.600 -0.026 0.000 1.048 83 K CA 1.525 57.790 56.287 -0.036 0.000 0.933 83 K CB -0.128 32.359 32.500 -0.022 0.000 0.721 83 K HN 0.171 nan 8.250 nan 0.000 0.447 84 E N 1.260 121.457 120.200 -0.004 0.000 2.153 84 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 84 E C 0.127 176.722 176.600 -0.008 0.000 0.988 84 E CA 0.198 56.600 56.400 0.002 0.000 0.811 84 E CB -0.041 29.670 29.700 0.019 0.000 0.746 84 E HN 0.040 nan 8.360 nan 0.000 0.466 85 L N 1.164 122.375 121.223 -0.019 0.000 2.601 85 L HA 0.041 4.381 4.340 -0.000 0.000 0.277 85 L C -0.652 176.180 176.870 -0.064 0.000 1.219 85 L CA 0.550 55.363 54.840 -0.046 0.000 0.915 85 L CB 0.904 42.911 42.059 -0.087 0.000 1.160 85 L HN -0.044 nan 8.230 nan 0.000 0.494 86 V N 7.566 127.443 119.914 -0.061 0.000 2.326 86 V HA 0.556 4.676 4.120 -0.000 0.000 0.281 86 V C -0.379 175.654 176.094 -0.102 0.000 1.015 86 V CA -0.220 62.036 62.300 -0.073 0.000 0.823 86 V CB 1.590 33.386 31.823 -0.045 0.000 1.009 86 V HN 0.743 nan 8.190 nan 0.000 0.436 87 V N 4.505 124.329 119.914 -0.150 0.000 2.850 87 V HA 0.769 4.889 4.120 -0.000 0.000 0.315 87 V C -0.362 175.543 176.094 -0.315 0.000 1.064 87 V CA -0.987 61.205 62.300 -0.180 0.000 0.979 87 V CB 1.820 33.559 31.823 -0.140 0.000 1.039 87 V HN 0.933 nan 8.190 nan 0.000 0.452 88 R N 2.216 122.554 120.500 -0.269 0.000 2.514 88 R HA 0.600 4.940 4.340 -0.000 0.000 0.296 88 R C -1.733 174.473 176.300 -0.157 0.000 1.012 88 R CA -0.533 55.382 56.100 -0.308 0.000 0.897 88 R CB 1.374 31.594 30.300 -0.133 0.000 1.184 88 R HN 0.715 nan 8.270 nan 0.000 0.440 89 F N 3.331 123.277 119.950 -0.007 0.000 2.380 89 F HA 0.302 4.829 4.527 -0.000 0.000 0.321 89 F C 1.070 176.866 175.800 -0.007 0.000 1.103 89 F CA -1.105 56.890 58.000 -0.009 0.000 1.067 89 F CB 0.613 39.606 39.000 -0.010 0.000 1.265 89 F HN 0.443 nan 8.300 nan 0.000 0.517 90 L N 1.044 122.390 121.223 0.205 0.000 2.470 90 L HA 0.339 4.679 4.340 -0.000 0.000 0.219 90 L C -0.470 176.448 176.870 0.080 0.000 1.071 90 L CA 0.762 55.665 54.840 0.104 0.000 0.850 90 L CB -0.436 41.665 42.059 0.070 0.000 1.040 90 L HN 0.797 nan 8.230 nan 0.000 0.475 91 N N -3.578 115.171 118.700 0.081 0.000 2.591 91 N HA 0.448 5.188 4.740 -0.000 0.000 0.263 91 N C -2.503 173.023 175.510 0.028 0.000 1.308 91 N CA -1.570 51.506 53.050 0.044 0.000 0.837 91 N CB 0.394 38.893 38.487 0.021 0.000 1.548 91 N HN -0.394 nan 8.380 nan 0.000 0.493 92 P HA -0.219 nan 4.420 nan 0.000 0.218 92 P C 0.702 177.983 177.300 -0.032 0.000 1.154 92 P CA 1.697 64.795 63.100 -0.003 0.000 0.872 92 P CB 0.062 31.759 31.700 -0.004 0.000 0.790 93 S N -1.046 114.633 115.700 -0.035 0.000 2.461 93 S HA -0.121 4.349 4.470 -0.000 0.000 0.246 93 S C 0.889 175.431 174.600 -0.097 0.000 1.007 93 S CA 0.795 58.963 58.200 -0.053 0.000 0.976 93 S CB -0.825 62.351 63.200 -0.040 0.000 0.763 93 S HN 0.181 nan 8.310 nan 0.000 0.508 94 L N 1.922 123.062 121.223 -0.139 0.000 2.407 94 L HA 0.282 4.622 4.340 -0.000 0.000 0.261 94 L C 0.691 177.348 176.870 -0.354 0.000 1.108 94 L CA -0.371 54.292 54.840 -0.295 0.000 0.995 94 L CB 0.736 42.538 42.059 -0.429 0.000 1.349 94 L HN 0.081 nan 8.230 nan 0.000 0.423 95 Q N -0.158 119.505 119.800 -0.229 0.000 2.297 95 Q HA 0.071 4.411 4.340 -0.000 0.000 0.203 95 Q C 0.732 176.629 176.000 -0.172 0.000 0.931 95 Q CA 0.485 56.193 55.803 -0.158 0.000 0.885 95 Q CB 0.621 29.308 28.738 -0.086 0.000 0.991 95 Q HN 0.444 nan 8.270 nan 0.000 0.498 96 T N 0.297 114.729 114.554 -0.203 0.000 3.355 96 T HA 0.498 4.848 4.350 -0.000 0.000 0.324 96 T C -1.635 172.964 174.700 -0.168 0.000 0.932 96 T CA -0.540 61.472 62.100 -0.147 0.000 1.032 96 T CB 0.687 69.517 68.868 -0.062 0.000 1.027 96 T HN -0.102 nan 8.240 nan 0.000 0.456 97 V N 4.761 124.559 119.914 -0.193 0.000 2.581 97 V HA 0.605 4.725 4.120 -0.000 0.000 0.303 97 V C 0.396 176.468 176.094 -0.037 0.000 1.041 97 V CA -0.736 61.483 62.300 -0.135 0.000 0.907 97 V CB 2.199 33.908 31.823 -0.191 0.000 0.994 97 V HN 0.945 nan 8.190 nan 0.000 0.442 98 T N 5.821 120.369 114.554 -0.010 0.000 2.743 98 T HA 0.568 4.918 4.350 -0.000 0.000 0.292 98 T C -0.420 174.313 174.700 0.054 0.000 0.972 98 T CA -0.276 61.842 62.100 0.030 0.000 0.967 98 T CB 0.813 69.703 68.868 0.037 0.000 0.926 98 T HN 0.229 nan 8.240 nan 0.000 0.459 99 L N 4.193 125.463 121.223 0.077 0.000 2.312 99 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 99 L C -0.379 176.647 176.870 0.261 0.000 1.070 99 L CA -0.127 54.798 54.840 0.142 0.000 0.805 99 L CB 0.800 42.859 42.059 -0.000 0.000 1.174 99 L HN 0.511 nan 8.230 nan 0.000 0.434 100 L N 5.039 126.426 121.223 0.272 0.000 2.362 100 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 100 L C -0.897 176.029 176.870 0.093 0.000 1.002 100 L CA -0.690 54.246 54.840 0.160 0.000 0.818 100 L CB 2.071 44.177 42.059 0.078 0.000 1.298 100 L HN 0.458 nan 8.230 nan 0.000 0.420 101 L N 3.100 124.265 121.223 -0.097 0.000 2.614 101 L HA 0.516 4.856 4.340 -0.000 0.000 0.264 101 L C -1.552 175.170 176.870 -0.246 0.000 0.940 101 L CA -0.346 54.312 54.840 -0.302 0.000 0.903 101 L CB 1.908 43.413 42.059 -0.922 0.000 1.306 101 L HN 0.673 nan 8.230 nan 0.000 0.410 102 K N 4.370 124.662 120.400 -0.181 0.000 2.471 102 K HA 0.920 5.240 4.320 -0.000 0.000 0.252 102 K C -1.700 174.824 176.600 -0.126 0.000 0.938 102 K CA -0.312 55.890 56.287 -0.141 0.000 0.796 102 K CB 2.151 34.592 32.500 -0.098 0.000 1.161 102 K HN 0.716 nan 8.250 nan 0.000 0.425 103 A N 3.566 126.314 122.820 -0.120 0.000 2.574 103 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 103 A C -1.534 176.003 177.584 -0.079 0.000 1.062 103 A CA -0.740 51.238 52.037 -0.098 0.000 0.686 103 A CB 1.583 20.515 19.000 -0.114 0.000 1.285 103 A HN 0.755 nan 8.150 nan 0.000 0.403 104 E N -0.191 119.973 120.200 -0.061 0.000 2.428 104 E HA 0.759 5.109 4.350 -0.000 0.000 0.259 104 E C 0.440 177.016 176.600 -0.040 0.000 0.930 104 E CA 0.195 56.567 56.400 -0.048 0.000 0.823 104 E CB 1.592 31.268 29.700 -0.040 0.000 1.403 104 E HN 2.068 nan 8.360 nan 0.000 0.415 105 G N 0.361 109.142 108.800 -0.031 0.000 2.752 105 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.234 105 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.234 105 G C -2.345 172.541 174.900 -0.023 0.000 1.367 105 G CA -0.775 44.311 45.100 -0.024 0.000 0.879 105 G HN 0.433 nan 8.290 nan 0.000 0.563 106 P HA 0.233 nan 4.420 nan 0.000 0.231 106 P C -0.141 177.149 177.300 -0.017 0.000 1.756 106 P CA 0.714 63.806 63.100 -0.013 0.000 0.990 106 P CB -0.422 31.273 31.700 -0.008 0.000 1.973 107 K N -0.687 119.697 120.400 -0.028 0.000 2.435 107 K HA 0.449 4.769 4.320 -0.000 0.000 0.251 107 K C -0.780 175.787 176.600 -0.056 0.000 0.954 107 K CA -0.912 55.352 56.287 -0.038 0.000 0.820 107 K CB 2.158 34.631 32.500 -0.046 0.000 1.292 107 K HN -0.069 nan 8.250 nan 0.000 0.436 108 E N 1.819 121.978 120.200 -0.069 0.000 2.259 108 E HA 0.127 4.477 4.350 -0.000 0.000 0.281 108 E C -0.600 175.893 176.600 -0.178 0.000 1.037 108 E CA -0.663 55.655 56.400 -0.136 0.000 0.854 108 E CB 1.699 31.322 29.700 -0.128 0.000 1.051 108 E HN 0.306 nan 8.360 nan 0.000 0.409 109 V N 5.160 124.937 119.914 -0.228 0.000 2.339 109 V HA 0.115 4.235 4.120 -0.000 0.000 0.261 109 V C 0.385 176.357 176.094 -0.203 0.000 1.058 109 V CA -0.234 61.950 62.300 -0.193 0.000 0.897 109 V CB -0.049 31.671 31.823 -0.172 0.000 1.052 109 V HN 0.477 nan 8.190 nan 0.000 0.480 110 K N 2.816 123.137 120.400 -0.131 0.000 2.106 110 K HA 0.629 4.949 4.320 -0.000 0.000 0.246 110 K C 1.265 177.896 176.600 0.051 0.000 0.987 110 K CA -0.217 56.036 56.287 -0.057 0.000 0.904 110 K CB 1.479 33.959 32.500 -0.033 0.000 1.071 110 K HN 0.555 nan 8.250 nan 0.000 0.453 111 A N 1.614 124.518 122.820 0.140 0.000 2.225 111 A HA -0.142 4.177 4.320 -0.000 0.000 0.215 111 A C 1.628 179.393 177.584 0.302 0.000 1.164 111 A CA 1.069 53.291 52.037 0.308 0.000 0.710 111 A CB -0.551 18.549 19.000 0.166 0.000 0.780 111 A HN 0.758 nan 8.150 nan 0.000 0.473 112 R N -0.964 119.631 120.500 0.159 0.000 2.317 112 R HA 0.092 4.432 4.340 -0.000 0.000 0.208 112 R C 0.648 177.014 176.300 0.109 0.000 0.914 112 R CA 1.011 57.183 56.100 0.120 0.000 1.060 112 R CB -0.383 29.954 30.300 0.062 0.000 1.015 112 R HN 0.280 nan 8.270 nan 0.000 0.498 113 D N 0.269 120.724 120.400 0.091 0.000 2.348 113 D HA 0.039 4.679 4.640 -0.000 0.000 0.211 113 D C -0.431 175.862 176.300 -0.013 0.000 0.998 113 D CA 0.002 53.997 54.000 -0.008 0.000 0.873 113 D CB 0.093 40.830 40.800 -0.106 0.000 0.925 113 D HN 0.042 nan 8.370 nan 0.000 0.524 114 F N 0.927 120.871 119.950 -0.010 0.000 2.518 114 F HA 0.156 4.683 4.527 -0.000 0.000 0.359 114 F C 0.461 176.261 175.800 0.000 0.000 1.118 114 F CA -0.986 57.012 58.000 -0.004 0.000 1.287 114 F CB 0.364 39.368 39.000 0.005 0.000 1.132 114 F HN -0.125 nan 8.300 nan 0.000 0.587 115 L N 3.134 124.459 121.223 0.170 0.000 2.455 115 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 115 L C -2.583 174.354 176.870 0.111 0.000 1.174 115 L CA -2.022 52.880 54.840 0.103 0.000 0.869 115 L CB -1.006 41.089 42.059 0.060 0.000 1.130 115 L HN 0.276 nan 8.230 nan 0.000 0.474 116 P HA 0.113 nan 4.420 nan 0.000 0.262 116 P C -0.721 176.611 177.300 0.053 0.000 1.182 116 P CA -0.007 63.131 63.100 0.064 0.000 0.761 116 P CB 0.634 32.362 31.700 0.047 0.000 0.795 117 V N 2.862 122.805 119.914 0.049 0.000 2.547 117 V HA 0.401 4.521 4.120 -0.000 0.000 0.299 117 V C 1.409 177.522 176.094 0.032 0.000 1.040 117 V CA -0.085 62.238 62.300 0.037 0.000 0.913 117 V CB 1.003 32.846 31.823 0.033 0.000 0.992 117 V HN 0.726 nan 8.190 nan 0.000 0.449 118 A N 3.488 126.321 122.820 0.021 0.000 1.901 118 A HA -0.284 4.036 4.320 -0.000 0.000 0.227 118 A C 1.344 178.943 177.584 0.025 0.000 1.551 118 A CA 2.901 54.949 52.037 0.018 0.000 0.769 118 A CB -0.816 18.188 19.000 0.007 0.000 0.845 118 A HN 0.940 nan 8.150 nan 0.000 0.481 119 D N -1.727 118.688 120.400 0.024 0.000 2.342 119 D HA 0.363 5.003 4.640 -0.000 0.000 0.221 119 D C -0.315 176.034 176.300 0.082 0.000 1.101 119 D CA 0.018 54.042 54.000 0.041 0.000 0.837 119 D CB 0.420 41.237 40.800 0.027 0.000 0.938 119 D HN 0.172 nan 8.370 nan 0.000 0.508 120 V N 0.806 120.773 119.914 0.089 0.000 2.547 120 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 120 V C 0.064 176.213 176.094 0.092 0.000 1.040 120 V CA -0.795 61.596 62.300 0.151 0.000 0.913 120 V CB 2.392 34.323 31.823 0.179 0.000 0.992 120 V HN 0.010 nan 8.190 nan 0.000 0.449 121 E N 2.861 123.107 120.200 0.077 0.000 2.238 121 E HA 0.529 4.879 4.350 -0.000 0.000 0.267 121 E C -1.784 174.815 176.600 -0.002 0.000 0.887 121 E CA -0.836 55.582 56.400 0.031 0.000 0.769 121 E CB 2.066 31.779 29.700 0.021 0.000 1.187 121 E HN 0.525 nan 8.360 nan 0.000 0.416 122 I N 5.459 126.026 120.570 -0.005 0.000 2.337 122 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 122 I C 1.169 177.279 176.117 -0.012 0.000 1.041 122 I CA -0.032 61.254 61.300 -0.025 0.000 1.199 122 I CB 0.907 38.895 38.000 -0.019 0.000 1.370 122 I HN 0.539 nan 8.210 nan 0.000 0.470 123 M N 1.563 121.150 119.600 -0.022 0.000 2.495 123 M HA 0.285 4.765 4.480 -0.000 0.000 0.237 123 M C 0.421 176.720 176.300 -0.001 0.000 1.131 123 M CA 0.615 55.910 55.300 -0.008 0.000 1.032 123 M CB -0.063 32.529 32.600 -0.012 0.000 1.513 123 M HN 0.401 nan 8.290 nan 0.000 0.488 124 N N 2.114 120.810 118.700 -0.006 0.000 3.040 124 N HA 0.290 5.030 4.740 -0.000 0.000 0.305 124 N C -2.333 173.190 175.510 0.022 0.000 1.611 124 N CA -1.534 51.520 53.050 0.006 0.000 1.049 124 N CB 0.775 39.259 38.487 -0.005 0.000 1.342 124 N HN 0.041 nan 8.380 nan 0.000 0.497 125 P HA -0.004 nan 4.420 nan 0.000 0.212 125 P C 0.467 177.796 177.300 0.049 0.000 1.180 125 P CA 0.996 64.121 63.100 0.042 0.000 0.902 125 P CB 0.327 32.048 31.700 0.034 0.000 0.778 126 D N -0.523 119.902 120.400 0.042 0.000 2.407 126 D HA -0.056 4.584 4.640 -0.000 0.000 0.234 126 D C 0.559 176.896 176.300 0.062 0.000 1.029 126 D CA 0.309 54.336 54.000 0.045 0.000 0.937 126 D CB -0.409 40.417 40.800 0.043 0.000 0.882 126 D HN 0.085 nan 8.370 nan 0.000 0.531 127 L N 2.464 123.726 121.223 0.066 0.000 2.562 127 L HA -0.061 4.279 4.340 -0.000 0.000 0.271 127 L C 0.309 177.244 176.870 0.107 0.000 1.167 127 L CA 0.121 55.013 54.840 0.086 0.000 0.917 127 L CB -0.014 42.089 42.059 0.073 0.000 1.187 127 L HN 0.042 nan 8.230 nan 0.000 0.482 128 H N 6.382 125.473 119.070 0.036 0.000 2.955 128 H HA 0.077 4.633 4.556 -0.000 0.000 0.290 128 H C 0.577 175.927 175.328 0.036 0.000 1.047 128 H CA -0.012 56.055 56.048 0.031 0.000 1.484 128 H CB 0.860 30.634 29.762 0.020 0.000 1.501 128 H HN 0.600 nan 8.280 nan 0.000 0.521 129 I N 3.354 123.946 120.570 0.037 0.000 2.810 129 I HA 0.222 4.392 4.170 -0.000 0.000 0.262 129 I C 0.950 177.133 176.117 0.110 0.000 1.131 129 I CA 0.484 61.841 61.300 0.095 0.000 1.453 129 I CB -0.774 37.261 38.000 0.057 0.000 1.161 129 I HN 0.535 nan 8.210 nan 0.000 0.444 130 A N 0.693 123.511 122.820 -0.004 0.000 2.594 130 A HA 0.552 4.872 4.320 -0.000 0.000 0.296 130 A C -0.374 177.208 177.584 -0.003 0.000 1.056 130 A CA -0.408 51.665 52.037 0.060 0.000 0.693 130 A CB 0.584 19.593 19.000 0.015 0.000 1.278 130 A HN 0.166 nan 8.150 nan 0.000 0.408 131 T N 0.077 114.703 114.554 0.119 0.000 2.767 131 T HA 0.652 5.002 4.350 -0.000 0.000 0.284 131 T C -0.681 174.035 174.700 0.027 0.000 0.973 131 T CA -0.498 61.648 62.100 0.077 0.000 0.996 131 T CB 0.661 69.615 68.868 0.143 0.000 0.927 131 T HN 0.452 nan 8.240 nan 0.000 0.456 132 L N 2.854 124.075 121.223 -0.003 0.000 2.287 132 L HA 0.575 4.915 4.340 -0.000 0.000 0.287 132 L C 0.436 177.304 176.870 -0.004 0.000 1.022 132 L CA -0.598 54.236 54.840 -0.010 0.000 0.814 132 L CB 1.202 43.243 42.059 -0.030 0.000 1.217 132 L HN 0.806 nan 8.230 nan 0.000 0.420 133 E N 2.183 122.383 120.200 -0.000 0.000 2.816 133 E HA 0.154 4.504 4.350 -0.000 0.000 0.260 133 E C -0.362 176.235 176.600 -0.005 0.000 1.414 133 E CA -0.295 56.106 56.400 0.001 0.000 1.074 133 E CB 0.556 30.258 29.700 0.003 0.000 1.123 133 E HN 0.380 nan 8.360 nan 0.000 0.664 134 E N 0.047 120.245 120.200 -0.003 0.000 2.414 134 E HA 0.218 4.568 4.350 -0.000 0.000 0.263 134 E C 0.359 176.954 176.600 -0.008 0.000 1.000 134 E CA 0.874 57.270 56.400 -0.006 0.000 0.914 134 E CB 0.071 29.769 29.700 -0.004 0.000 0.948 134 E HN 0.791 nan 8.360 nan 0.000 0.444 135 G N 2.689 111.483 108.800 -0.011 0.000 2.338 135 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.296 135 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.296 135 G C 0.509 175.400 174.900 -0.015 0.000 1.040 135 G CA 0.185 45.277 45.100 -0.013 0.000 1.004 135 G HN 0.707 nan 8.290 nan 0.000 0.509 136 G N 0.054 108.843 108.800 -0.019 0.000 2.404 136 G HA2 0.544 4.504 3.960 -0.000 0.000 0.316 136 G HA3 0.544 4.504 3.960 -0.000 0.000 0.316 136 G C 0.252 175.133 174.900 -0.032 0.000 1.074 136 G CA -0.733 44.354 45.100 -0.022 0.000 0.989 136 G HN 0.358 nan 8.290 nan 0.000 0.430 137 R N 2.614 123.094 120.500 -0.032 0.000 2.205 137 R HA 0.266 4.606 4.340 -0.000 0.000 0.342 137 R C -0.981 175.287 176.300 -0.054 0.000 1.058 137 R CA -0.453 55.621 56.100 -0.043 0.000 0.904 137 R CB 1.449 31.727 30.300 -0.037 0.000 1.089 137 R HN 0.503 nan 8.270 nan 0.000 0.471 138 L N 3.876 125.057 121.223 -0.070 0.000 2.406 138 L HA 0.455 4.795 4.340 -0.000 0.000 0.270 138 L C -1.426 175.376 176.870 -0.114 0.000 0.982 138 L CA -0.583 54.205 54.840 -0.087 0.000 0.843 138 L CB 1.447 43.455 42.059 -0.085 0.000 1.225 138 L HN 0.396 nan 8.230 nan 0.000 0.412 139 N N 6.327 124.950 118.700 -0.128 0.000 2.397 139 N HA 0.733 5.473 4.740 -0.000 0.000 0.291 139 N C -1.282 174.115 175.510 -0.187 0.000 1.065 139 N CA -0.444 52.516 53.050 -0.150 0.000 0.884 139 N CB 1.815 40.222 38.487 -0.133 0.000 1.551 139 N HN 0.760 nan 8.380 nan 0.000 0.487 140 M N 0.322 119.819 119.600 -0.172 0.000 2.721 140 M HA 0.584 5.064 4.480 -0.000 0.000 0.271 140 M C -1.820 174.441 176.300 -0.064 0.000 1.259 140 M CA -0.731 54.472 55.300 -0.161 0.000 0.835 140 M CB 2.689 35.231 32.600 -0.097 0.000 1.689 140 M HN 0.339 nan 8.290 nan 0.000 0.470 141 E N 1.591 121.793 120.200 0.004 0.000 2.255 141 E HA 0.566 4.916 4.350 -0.000 0.000 0.256 141 E C -1.066 175.625 176.600 0.150 0.000 0.887 141 E CA -1.016 55.444 56.400 0.101 0.000 0.782 141 E CB 2.339 32.102 29.700 0.105 0.000 1.214 141 E HN 0.698 nan 8.360 nan 0.000 0.417 142 V N 0.751 120.778 119.914 0.188 0.000 2.398 142 V HA 0.556 4.676 4.120 -0.000 0.000 0.286 142 V C 0.075 176.221 176.094 0.086 0.000 1.026 142 V CA -0.985 61.400 62.300 0.142 0.000 0.868 142 V CB 1.381 33.301 31.823 0.161 0.000 0.982 142 V HN 0.765 nan 8.190 nan 0.000 0.443 143 R N 3.447 123.985 120.500 0.063 0.000 2.410 143 R HA 0.768 5.108 4.340 -0.000 0.000 0.288 143 R C -1.339 174.979 176.300 0.030 0.000 1.051 143 R CA -0.390 55.735 56.100 0.042 0.000 1.021 143 R CB 1.664 31.986 30.300 0.037 0.000 1.032 143 R HN 0.753 nan 8.270 nan 0.000 0.481 144 V N 3.477 123.423 119.914 0.054 0.000 2.709 144 V HA 0.398 4.518 4.120 -0.000 0.000 0.308 144 V C -1.061 175.156 176.094 0.205 0.000 1.062 144 V CA -0.839 61.537 62.300 0.126 0.000 0.901 144 V CB 2.159 34.091 31.823 0.182 0.000 1.003 144 V HN 0.884 nan 8.190 nan 0.000 0.425 145 D N 1.219 121.799 120.400 0.300 0.000 2.559 145 D HA 0.622 5.262 4.640 -0.000 0.000 0.250 145 D C -0.608 176.021 176.300 0.548 0.000 1.135 145 D CA -0.852 53.358 54.000 0.350 0.000 0.955 145 D CB 1.660 42.609 40.800 0.249 0.000 1.442 145 D HN 0.663 nan 8.370 nan 0.000 0.471 146 R N 0.079 120.789 120.500 0.350 0.000 2.229 146 R HA 0.808 5.148 4.340 -0.000 0.000 0.332 146 R C -0.169 175.849 176.300 -0.470 0.000 0.989 146 R CA -0.757 55.418 56.100 0.124 0.000 0.842 146 R CB 1.266 31.689 30.300 0.206 0.000 1.119 146 R HN 0.417 nan 8.270 nan 0.000 0.456 147 G N 1.313 109.260 108.800 -1.422 0.000 3.021 147 G HA2 0.584 4.544 3.960 -0.000 0.000 0.290 147 G HA3 0.584 4.544 3.960 -0.000 0.000 0.290 147 G C -1.150 172.965 174.900 -1.308 0.000 1.291 147 G CA -0.470 43.305 45.100 -2.208 0.000 0.834 147 G HN 0.581 nan 8.290 nan 0.000 0.564 148 V N -2.508 116.974 119.914 -0.721 0.000 2.760 148 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 148 V C 0.795 177.002 176.094 0.188 0.000 1.077 148 V CA 0.364 62.593 62.300 -0.119 0.000 0.910 148 V CB 0.636 32.405 31.823 -0.089 0.000 1.008 148 V HN 2.650 nan 8.190 nan 0.000 0.424 149 G N 2.855 111.794 108.800 0.232 0.000 2.512 149 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 149 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 149 G C -0.903 174.195 174.900 0.330 0.000 1.199 149 G CA 0.618 45.869 45.100 0.252 0.000 0.941 149 G HN 2.087 nan 8.290 nan 0.000 0.569 150 Y N -0.280 120.105 120.300 0.142 0.000 2.361 150 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 150 Y C -0.285 175.664 175.900 0.081 0.000 0.965 150 Y CA -0.838 57.303 58.100 0.069 0.000 1.091 150 Y CB 2.138 40.621 38.460 0.037 0.000 1.182 150 Y HN 0.616 nan 8.280 nan 0.000 0.450 151 V N 8.273 128.060 119.914 -0.212 0.000 2.325 151 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 151 V C -2.388 173.669 176.094 -0.061 0.000 1.016 151 V CA -2.217 60.086 62.300 0.005 0.000 0.818 151 V CB 1.087 32.969 31.823 0.099 0.000 1.019 151 V HN 0.721 nan 8.190 nan 0.000 0.434 152 P HA -0.016 nan 4.420 nan 0.000 0.264 152 P C 0.969 178.255 177.300 -0.023 0.000 1.179 152 P CA 0.484 63.652 63.100 0.113 0.000 0.763 152 P CB 0.792 32.591 31.700 0.166 0.000 0.806 153 A N 3.525 126.313 122.820 -0.053 0.000 1.986 153 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 153 A C 2.027 179.343 177.584 -0.446 0.000 1.171 153 A CA 1.980 53.870 52.037 -0.245 0.000 0.640 153 A CB -1.111 17.844 19.000 -0.075 0.000 0.811 153 A HN 0.688 nan 8.150 nan 0.000 0.451 154 E N -0.958 119.126 120.200 -0.193 0.000 2.347 154 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 154 E C 1.776 178.290 176.600 -0.142 0.000 1.008 154 E CA 1.060 57.376 56.400 -0.140 0.000 0.852 154 E CB 0.016 29.691 29.700 -0.041 0.000 0.783 154 E HN 0.478 nan 8.360 nan 0.000 0.505 155 K N -0.322 119.991 120.400 -0.145 0.000 2.067 155 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 155 K C 1.946 178.528 176.600 -0.030 0.000 1.048 155 K CA 1.876 58.138 56.287 -0.041 0.000 0.954 155 K CB -0.131 32.404 32.500 0.057 0.000 0.737 155 K HN 0.386 nan 8.250 nan 0.000 0.444 156 H N -2.548 116.532 119.070 0.016 0.000 2.329 156 H HA 0.283 4.839 4.556 -0.000 0.000 0.306 156 H C 0.784 176.119 175.328 0.012 0.000 1.062 156 H CA 0.567 56.626 56.048 0.019 0.000 1.364 156 H CB -0.700 29.073 29.762 0.018 0.000 1.409 156 H HN 0.128 nan 8.280 nan 0.000 0.519 157 G N 2.360 110.975 108.800 -0.309 0.000 2.381 157 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.281 157 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.281 157 G C -0.366 174.586 174.900 0.087 0.000 0.984 157 G CA 0.233 45.276 45.100 -0.095 0.000 1.339 157 G HN 0.360 nan 8.290 nan 0.000 0.485 158 I N 1.318 122.012 120.570 0.207 0.000 2.638 158 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 158 I C 1.132 177.280 176.117 0.052 0.000 1.088 158 I CA -0.030 61.346 61.300 0.127 0.000 1.397 158 I CB 1.313 39.387 38.000 0.123 0.000 1.414 158 I HN 0.585 nan 8.210 nan 0.000 0.566 159 K N 3.403 123.817 120.400 0.024 0.000 3.084 159 K HA 0.315 4.635 4.320 -0.000 0.000 0.172 159 K C -0.449 176.137 176.600 -0.024 0.000 1.078 159 K CA -0.482 55.798 56.287 -0.011 0.000 0.875 159 K CB 0.571 33.061 32.500 -0.017 0.000 1.064 159 K HN 0.262 nan 8.250 nan 0.000 0.597 160 D N 1.742 122.131 120.400 -0.018 0.000 2.106 160 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 160 D C -0.040 176.224 176.300 -0.060 0.000 0.988 160 D CA 1.556 55.547 54.000 -0.015 0.000 0.845 160 D CB 0.222 41.033 40.800 0.018 0.000 0.990 160 D HN 0.223 nan 8.370 nan 0.000 0.448 161 R N 0.029 120.446 120.500 -0.139 0.000 2.346 161 R HA 0.287 4.627 4.340 -0.000 0.000 0.311 161 R C 0.784 176.914 176.300 -0.283 0.000 0.983 161 R CA -0.378 55.561 56.100 -0.268 0.000 0.880 161 R CB 0.991 30.926 30.300 -0.609 0.000 1.100 161 R HN 0.156 nan 8.270 nan 0.000 0.453 162 I N 1.403 121.851 120.570 -0.204 0.000 2.623 162 I HA -0.242 3.928 4.170 -0.000 0.000 0.261 162 I C 0.347 176.350 176.117 -0.189 0.000 1.204 162 I CA 1.717 62.924 61.300 -0.156 0.000 1.444 162 I CB -0.103 37.837 38.000 -0.100 0.000 1.094 162 I HN 0.578 nan 8.210 nan 0.000 0.451 163 N N 1.198 119.711 118.700 -0.312 0.000 2.236 163 N HA 0.325 5.065 4.740 -0.000 0.000 0.196 163 N C 0.614 175.953 175.510 -0.285 0.000 1.114 163 N CA 0.410 53.295 53.050 -0.275 0.000 0.859 163 N CB -0.458 37.883 38.487 -0.244 0.000 0.982 163 N HN 0.459 nan 8.380 nan 0.000 0.493 164 A N 1.242 123.845 122.820 -0.361 0.000 2.280 164 A HA 0.572 4.892 4.320 -0.000 0.000 0.268 164 A C 0.277 177.840 177.584 -0.035 0.000 1.111 164 A CA -0.518 51.422 52.037 -0.161 0.000 0.814 164 A CB 0.193 19.115 19.000 -0.131 0.000 1.093 164 A HN 0.295 nan 8.150 nan 0.000 0.498 165 I N -1.841 118.749 120.570 0.033 0.000 2.406 165 I HA 0.531 4.701 4.170 -0.000 0.000 0.290 165 I C -3.058 173.081 176.117 0.037 0.000 0.999 165 I CA -3.211 58.105 61.300 0.026 0.000 1.124 165 I CB 0.840 38.853 38.000 0.021 0.000 1.289 165 I HN 0.135 nan 8.210 nan 0.000 0.441 166 P HA 0.379 nan 4.420 nan 0.000 0.280 166 P C -0.649 176.688 177.300 0.062 0.000 1.244 166 P CA -0.182 62.961 63.100 0.070 0.000 0.784 166 P CB 1.321 33.005 31.700 -0.027 0.000 0.913 167 V N 1.763 121.758 119.914 0.135 0.000 2.680 167 V HA 0.330 4.450 4.120 -0.000 0.000 0.309 167 V C -0.109 176.043 176.094 0.096 0.000 1.052 167 V CA -1.054 61.281 62.300 0.058 0.000 0.908 167 V CB 1.740 33.562 31.823 -0.000 0.000 1.001 167 V HN 0.420 nan 8.190 nan 0.000 0.431 168 D N 2.614 123.012 120.400 -0.002 0.000 2.493 168 D HA 0.283 4.923 4.640 -0.000 0.000 0.240 168 D C 0.308 176.393 176.300 -0.359 0.000 1.142 168 D CA 0.341 54.259 54.000 -0.137 0.000 0.872 168 D CB 1.257 41.993 40.800 -0.107 0.000 1.173 168 D HN 0.863 nan 8.370 nan 0.000 0.467 169 A N 1.915 124.385 122.820 -0.584 0.000 2.276 169 A HA 0.382 4.702 4.320 -0.000 0.000 0.300 169 A C 0.462 177.522 177.584 -0.872 0.000 1.235 169 A CA -0.825 50.715 52.037 -0.829 0.000 0.867 169 A CB 0.479 18.784 19.000 -1.159 0.000 1.137 169 A HN 0.465 nan 8.150 nan 0.000 0.527 170 V N 1.196 120.758 119.914 -0.587 0.000 2.219 170 V HA 0.385 4.505 4.120 -0.000 0.000 0.267 170 V C 0.476 176.484 176.094 -0.143 0.000 1.266 170 V CA -0.308 61.831 62.300 -0.269 0.000 1.270 170 V CB -1.567 30.191 31.823 -0.108 0.000 1.356 170 V HN 0.660 nan 8.190 nan 0.000 0.490 171 F N 1.603 121.523 119.950 -0.051 0.000 2.000 171 F HA 0.007 4.534 4.527 -0.000 0.000 0.295 171 F C 2.133 177.926 175.800 -0.012 0.000 1.159 171 F CA 1.678 59.656 58.000 -0.035 0.000 1.171 171 F CB -0.846 38.139 39.000 -0.025 0.000 0.971 171 F HN 0.504 nan 8.300 nan 0.000 0.479 172 S N 2.083 117.922 115.700 0.232 0.000 2.931 172 S HA -0.070 4.400 4.470 -0.000 0.000 0.342 172 S C -1.879 172.781 174.600 0.100 0.000 1.220 172 S CA -0.856 57.427 58.200 0.138 0.000 1.045 172 S CB 0.269 63.546 63.200 0.128 0.000 0.758 172 S HN -0.090 nan 8.310 nan 0.000 0.508 173 P HA 0.163 nan 4.420 nan 0.000 0.257 173 P C -0.835 176.510 177.300 0.074 0.000 1.281 173 P CA 0.031 63.164 63.100 0.055 0.000 0.826 173 P CB 0.257 31.974 31.700 0.029 0.000 1.237 174 V N 0.925 120.891 119.914 0.088 0.000 2.481 174 V HA 0.244 4.364 4.120 -0.000 0.000 0.286 174 V C 1.353 177.521 176.094 0.122 0.000 1.042 174 V CA -0.539 61.829 62.300 0.113 0.000 0.928 174 V CB 1.953 33.838 31.823 0.103 0.000 0.986 174 V HN -0.036 nan 8.190 nan 0.000 0.462 175 R N 3.305 123.899 120.500 0.158 0.000 2.055 175 R HA 0.230 4.570 4.340 -0.000 0.000 0.221 175 R C 0.668 177.028 176.300 0.099 0.000 1.154 175 R CA 0.832 57.001 56.100 0.115 0.000 0.975 175 R CB -0.216 30.141 30.300 0.095 0.000 0.869 175 R HN 0.842 nan 8.270 nan 0.000 0.437 176 R N -0.141 120.470 120.500 0.185 0.000 2.817 176 R HA 0.669 5.009 4.340 -0.000 0.000 0.268 176 R C -1.037 175.490 176.300 0.378 0.000 1.027 176 R CA -0.999 55.198 56.100 0.163 0.000 0.928 176 R CB 1.864 32.135 30.300 -0.048 0.000 1.228 176 R HN -0.084 nan 8.270 nan 0.000 0.469 177 V N -2.519 117.571 119.914 0.293 0.000 2.733 177 V HA 0.932 5.052 4.120 -0.000 0.000 0.306 177 V C -0.778 175.510 176.094 0.322 0.000 1.084 177 V CA -0.764 61.719 62.300 0.304 0.000 0.905 177 V CB 1.398 33.293 31.823 0.121 0.000 1.010 177 V HN 1.084 nan 8.190 nan 0.000 0.424 178 A N 5.194 128.272 122.820 0.429 0.000 2.393 178 A HA 1.029 5.349 4.320 -0.000 0.000 0.306 178 A C -0.930 176.961 177.584 0.511 0.000 1.050 178 A CA -0.691 51.628 52.037 0.470 0.000 0.724 178 A CB 1.604 20.889 19.000 0.476 0.000 1.248 178 A HN 1.868 nan 8.150 nan 0.000 0.424 179 F N -0.009 120.026 119.950 0.142 0.000 2.601 179 F HA 0.795 5.322 4.527 -0.000 0.000 0.309 179 F C -0.611 175.247 175.800 0.097 0.000 1.089 179 F CA -0.947 57.124 58.000 0.119 0.000 0.940 179 F CB 1.671 40.735 39.000 0.108 0.000 1.273 179 F HN 0.478 nan 8.300 nan 0.000 0.450 180 Q N 2.307 122.075 119.800 -0.055 0.000 2.372 180 Q HA 0.491 4.831 4.340 -0.000 0.000 0.273 180 Q C -1.420 174.513 176.000 -0.111 0.000 1.078 180 Q CA -1.203 54.504 55.803 -0.160 0.000 0.806 180 Q CB 3.543 32.259 28.738 -0.037 0.000 1.332 180 Q HN 0.691 nan 8.270 nan 0.000 0.435 181 V N 2.797 122.625 119.914 -0.144 0.000 2.220 181 V HA 0.168 4.288 4.120 -0.000 0.000 0.265 181 V C -0.335 175.737 176.094 -0.037 0.000 1.078 181 V CA -0.283 61.977 62.300 -0.066 0.000 0.872 181 V CB 0.571 32.344 31.823 -0.082 0.000 1.121 181 V HN 0.640 nan 8.190 nan 0.000 0.460 182 E N 1.849 122.042 120.200 -0.012 0.000 2.283 182 E HA 0.385 4.735 4.350 -0.000 0.000 0.267 182 E C -1.011 175.593 176.600 0.007 0.000 1.045 182 E CA -0.876 55.521 56.400 -0.005 0.000 0.884 182 E CB 1.226 30.927 29.700 0.002 0.000 1.106 182 E HN 0.405 nan 8.360 nan 0.000 0.408 183 D N 0.967 121.370 120.400 0.006 0.000 2.302 183 D HA 0.196 4.836 4.640 -0.000 0.000 0.248 183 D C -0.462 175.847 176.300 0.014 0.000 1.094 183 D CA 0.201 54.208 54.000 0.012 0.000 0.897 183 D CB 1.555 42.360 40.800 0.008 0.000 1.200 183 D HN 0.196 nan 8.370 nan 0.000 0.429 184 T N 0.309 114.875 114.554 0.019 0.000 2.907 184 T HA 0.442 4.792 4.350 -0.000 0.000 0.292 184 T C -0.674 174.037 174.700 0.017 0.000 1.043 184 T CA -0.947 61.164 62.100 0.018 0.000 1.003 184 T CB 1.259 70.141 68.868 0.023 0.000 1.084 184 T HN 0.383 nan 8.240 nan 0.000 0.483 185 R N 3.232 123.740 120.500 0.014 0.000 2.457 185 R HA 0.732 5.072 4.340 -0.000 0.000 0.284 185 R C -1.485 174.823 176.300 0.012 0.000 1.024 185 R CA -0.649 55.458 56.100 0.012 0.000 1.025 185 R CB 0.779 31.085 30.300 0.009 0.000 1.063 185 R HN 0.569 nan 8.270 nan 0.000 0.493 186 L N 4.928 126.158 121.223 0.012 0.000 2.666 186 L HA 0.292 4.632 4.340 -0.000 0.000 0.258 186 L C 0.560 177.435 176.870 0.009 0.000 0.991 186 L CA 0.256 55.102 54.840 0.011 0.000 0.916 186 L CB 1.423 43.490 42.059 0.013 0.000 1.199 186 L HN 1.052 nan 8.230 nan 0.000 0.439 187 G N 2.563 111.368 108.800 0.007 0.000 2.787 187 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.374 187 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.374 187 G C 0.754 175.658 174.900 0.007 0.000 1.003 187 G CA 1.330 46.434 45.100 0.006 0.000 0.833 187 G HN 0.718 nan 8.290 nan 0.000 0.824 188 Q N 0.558 120.362 119.800 0.007 0.000 1.954 188 Q HA -0.205 4.135 4.340 -0.000 0.000 0.215 188 Q C 1.608 177.613 176.000 0.009 0.000 1.026 188 Q CA 2.230 58.038 55.803 0.008 0.000 0.881 188 Q CB -0.233 28.510 28.738 0.008 0.000 0.977 188 Q HN 0.806 nan 8.270 nan 0.000 0.416 189 R N -0.486 120.021 120.500 0.011 0.000 2.598 189 R HA 0.384 4.724 4.340 -0.000 0.000 0.279 189 R C 0.271 176.580 176.300 0.014 0.000 0.984 189 R CA -0.280 55.828 56.100 0.013 0.000 0.999 189 R CB 0.985 31.295 30.300 0.016 0.000 1.114 189 R HN -0.110 nan 8.270 nan 0.000 0.493 190 T N -0.593 113.969 114.554 0.014 0.000 2.959 190 T HA -0.036 4.314 4.350 -0.000 0.000 0.254 190 T C -0.293 174.417 174.700 0.016 0.000 1.003 190 T CA 0.085 62.193 62.100 0.014 0.000 0.950 190 T CB -0.009 68.865 68.868 0.010 0.000 1.090 190 T HN 0.780 nan 8.240 nan 0.000 0.503 191 D N 2.222 122.632 120.400 0.018 0.000 2.662 191 D HA 0.297 4.937 4.640 -0.000 0.000 0.228 191 D C -0.255 176.064 176.300 0.031 0.000 1.093 191 D CA 0.021 54.033 54.000 0.021 0.000 1.075 191 D CB -0.660 40.152 40.800 0.019 0.000 1.122 191 D HN 0.287 nan 8.370 nan 0.000 0.475 192 L N 0.530 121.772 121.223 0.031 0.000 2.333 192 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 192 L C -0.222 176.675 176.870 0.046 0.000 1.010 192 L CA -1.256 53.610 54.840 0.043 0.000 0.818 192 L CB 1.807 43.888 42.059 0.037 0.000 1.306 192 L HN -0.001 nan 8.230 nan 0.000 0.430 193 D N 1.472 121.911 120.400 0.065 0.000 2.177 193 D HA 0.334 4.974 4.640 -0.000 0.000 0.247 193 D C -0.494 175.847 176.300 0.068 0.000 1.063 193 D CA -0.297 53.744 54.000 0.069 0.000 0.867 193 D CB 1.464 42.325 40.800 0.102 0.000 1.168 193 D HN 0.155 nan 8.370 nan 0.000 0.445 194 K N 3.124 123.559 120.400 0.059 0.000 2.616 194 K HA 0.262 4.582 4.320 -0.000 0.000 0.241 194 K C -1.573 175.072 176.600 0.074 0.000 0.961 194 K CA -0.826 55.498 56.287 0.063 0.000 0.942 194 K CB 0.877 33.403 32.500 0.045 0.000 1.153 194 K HN 0.279 nan 8.250 nan 0.000 0.452 195 L N 4.762 126.048 121.223 0.105 0.000 2.261 195 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 195 L C -0.573 176.392 176.870 0.159 0.000 1.059 195 L CA 0.327 55.247 54.840 0.134 0.000 0.816 195 L CB 0.828 42.987 42.059 0.167 0.000 1.191 195 L HN 0.606 nan 8.230 nan 0.000 0.431 196 T N 3.860 118.501 114.554 0.145 0.000 2.809 196 T HA 0.541 4.891 4.350 -0.000 0.000 0.296 196 T C -0.557 174.265 174.700 0.203 0.000 1.015 196 T CA -0.608 61.583 62.100 0.151 0.000 0.954 196 T CB 0.773 69.691 68.868 0.084 0.000 0.950 196 T HN 0.647 nan 8.240 nan 0.000 0.450 197 L N 4.597 125.980 121.223 0.267 0.000 2.333 197 L HA 0.706 5.046 4.340 -0.000 0.000 0.280 197 L C -0.249 176.786 176.870 0.276 0.000 1.004 197 L CA -1.026 53.998 54.840 0.306 0.000 0.820 197 L CB 1.233 43.482 42.059 0.316 0.000 1.247 197 L HN 0.756 nan 8.230 nan 0.000 0.416 198 R N 5.452 126.055 120.500 0.172 0.000 2.393 198 R HA 0.669 5.009 4.340 -0.000 0.000 0.310 198 R C -1.242 174.964 176.300 -0.157 0.000 0.968 198 R CA -0.862 55.221 56.100 -0.029 0.000 0.867 198 R CB 1.624 31.893 30.300 -0.051 0.000 1.124 198 R HN 0.425 nan 8.270 nan 0.000 0.450 199 I N 1.962 122.394 120.570 -0.230 0.000 2.569 199 I HA 0.420 4.590 4.170 -0.000 0.000 0.296 199 I C -0.431 175.422 176.117 -0.440 0.000 1.028 199 I CA -1.161 60.052 61.300 -0.144 0.000 1.082 199 I CB 1.823 39.920 38.000 0.162 0.000 1.264 199 I HN 0.626 nan 8.210 nan 0.000 0.429 200 W N 4.214 125.552 121.300 0.062 0.000 2.538 200 W HA 0.476 5.136 4.660 -0.000 0.000 0.322 200 W C -0.627 175.912 176.519 0.032 0.000 1.028 200 W CA -0.389 56.955 57.345 -0.002 0.000 1.228 200 W CB 2.379 31.788 29.460 -0.084 0.000 1.356 200 W HN 0.382 nan 8.180 nan 0.000 0.452 201 T N -0.012 114.662 114.554 0.201 0.000 2.908 201 T HA 0.098 4.448 4.350 -0.000 0.000 0.290 201 T C 0.893 175.665 174.700 0.120 0.000 1.034 201 T CA -0.596 61.588 62.100 0.140 0.000 1.010 201 T CB 2.112 71.041 68.868 0.101 0.000 1.068 201 T HN 0.392 nan 8.240 nan 0.000 0.481 202 D N -0.036 120.415 120.400 0.085 0.000 2.312 202 D HA 0.124 4.764 4.640 -0.000 0.000 0.211 202 D C 1.530 177.858 176.300 0.047 0.000 0.964 202 D CA 1.094 55.130 54.000 0.061 0.000 0.877 202 D CB -0.251 40.571 40.800 0.038 0.000 0.924 202 D HN 0.948 nan 8.370 nan 0.000 0.515 203 G N -0.287 108.540 108.800 0.046 0.000 2.545 203 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.195 203 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.195 203 G C 1.127 176.037 174.900 0.017 0.000 1.009 203 G CA 0.684 45.805 45.100 0.035 0.000 0.703 203 G HN 0.417 nan 8.290 nan 0.000 0.479 204 S N -0.125 115.577 115.700 0.003 0.000 2.380 204 S HA 0.094 4.564 4.470 -0.000 0.000 0.229 204 S C 1.315 175.911 174.600 -0.007 0.000 1.043 204 S CA 3.122 61.311 58.200 -0.020 0.000 1.038 204 S CB -0.445 62.731 63.200 -0.040 0.000 0.872 204 S HN 2.044 nan 8.310 nan 0.000 0.456 205 V N -2.924 116.997 119.914 0.011 0.000 3.181 205 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 205 V C -0.183 175.934 176.094 0.039 0.000 1.214 205 V CA -0.684 61.627 62.300 0.019 0.000 1.053 205 V CB 1.216 33.047 31.823 0.013 0.000 1.069 205 V HN 0.074 nan 8.190 nan 0.000 0.441 206 T N 1.304 115.886 114.554 0.046 0.000 2.934 206 T HA 0.537 4.887 4.350 -0.000 0.000 0.283 206 T C -1.938 172.817 174.700 0.091 0.000 1.005 206 T CA -1.320 60.822 62.100 0.070 0.000 1.041 206 T CB 1.694 70.605 68.868 0.073 0.000 1.042 206 T HN 0.769 nan 8.240 nan 0.000 0.505 207 P HA -0.064 nan 4.420 nan 0.000 0.217 207 P C 1.412 178.816 177.300 0.173 0.000 1.148 207 P CA 0.463 63.685 63.100 0.204 0.000 0.828 207 P CB 0.133 32.012 31.700 0.299 0.000 0.783 208 L N -0.380 120.960 121.223 0.194 0.000 2.109 208 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 208 L C 2.027 178.882 176.870 -0.024 0.000 1.086 208 L CA 1.978 56.850 54.840 0.054 0.000 0.760 208 L CB -1.068 41.079 42.059 0.147 0.000 0.910 208 L HN -0.168 nan 8.230 nan 0.000 0.437 209 E N -0.301 119.907 120.200 0.013 0.000 2.028 209 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 209 E C 2.258 178.842 176.600 -0.027 0.000 0.988 209 E CA 1.459 57.855 56.400 -0.007 0.000 0.799 209 E CB -0.553 29.151 29.700 0.007 0.000 0.755 209 E HN 0.556 nan 8.360 nan 0.000 0.447 210 A N 0.897 123.710 122.820 -0.012 0.000 1.884 210 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 210 A C 2.168 179.718 177.584 -0.056 0.000 1.197 210 A CA 1.728 53.755 52.037 -0.017 0.000 0.637 210 A CB -0.940 18.069 19.000 0.014 0.000 0.827 210 A HN 0.266 nan 8.150 nan 0.000 0.450 211 L N 0.347 121.508 121.223 -0.103 0.000 1.956 211 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 211 L C 1.997 178.775 176.870 -0.155 0.000 1.073 211 L CA 2.720 57.456 54.840 -0.174 0.000 0.762 211 L CB -1.241 40.603 42.059 -0.359 0.000 0.889 211 L HN 0.521 nan 8.230 nan 0.000 0.433 212 N N -1.118 117.492 118.700 -0.150 0.000 2.021 212 N HA -0.291 4.449 4.740 -0.000 0.000 0.198 212 N C 1.813 177.271 175.510 -0.086 0.000 1.041 212 N CA 1.769 54.746 53.050 -0.121 0.000 0.862 212 N CB -0.300 38.135 38.487 -0.087 0.000 1.048 212 N HN 0.347 nan 8.380 nan 0.000 0.427 213 Q N 0.329 120.091 119.800 -0.063 0.000 2.118 213 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 213 Q C 1.967 177.936 176.000 -0.051 0.000 0.998 213 Q CA 2.064 57.840 55.803 -0.044 0.000 0.872 213 Q CB -0.764 27.955 28.738 -0.031 0.000 0.925 213 Q HN 0.481 nan 8.270 nan 0.000 0.414 214 A N -0.168 122.614 122.820 -0.063 0.000 1.837 214 A HA -0.241 4.078 4.320 -0.000 0.000 0.216 214 A C 2.224 179.763 177.584 -0.076 0.000 1.210 214 A CA 2.903 54.898 52.037 -0.070 0.000 0.632 214 A CB -1.659 17.296 19.000 -0.076 0.000 0.843 214 A HN 0.519 nan 8.150 nan 0.000 0.448 215 V N -0.792 119.068 119.914 -0.089 0.000 2.311 215 V HA -0.371 3.749 4.120 -0.000 0.000 0.256 215 V C 2.292 178.349 176.094 -0.062 0.000 1.077 215 V CA 3.265 65.513 62.300 -0.087 0.000 1.067 215 V CB -1.279 30.470 31.823 -0.124 0.000 0.659 215 V HN 0.713 nan 8.190 nan 0.000 0.451 216 E N 1.317 121.483 120.200 -0.056 0.000 2.017 216 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 216 E C 2.021 178.617 176.600 -0.008 0.000 0.997 216 E CA 2.335 58.715 56.400 -0.032 0.000 0.804 216 E CB -0.682 29.000 29.700 -0.029 0.000 0.757 216 E HN 0.523 nan 8.360 nan 0.000 0.448 217 I N 0.661 121.222 120.570 -0.016 0.000 2.185 217 I HA -0.247 3.923 4.170 -0.000 0.000 0.246 217 I C 2.522 178.609 176.117 -0.050 0.000 1.088 217 I CA 1.139 62.435 61.300 -0.007 0.000 1.347 217 I CB -1.268 36.691 38.000 -0.068 0.000 1.041 217 I HN 0.279 nan 8.210 nan 0.000 0.415 218 L N 0.781 121.955 121.223 -0.082 0.000 1.994 218 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 218 L C 2.823 179.722 176.870 0.049 0.000 1.071 218 L CA 1.762 56.562 54.840 -0.067 0.000 0.745 218 L CB -0.692 41.340 42.059 -0.045 0.000 0.892 218 L HN 0.085 nan 8.230 nan 0.000 0.431 219 R N -0.264 120.255 120.500 0.033 0.000 2.115 219 R HA -0.287 4.053 4.340 -0.000 0.000 0.239 219 R C 2.335 178.668 176.300 0.054 0.000 1.133 219 R CA 2.342 58.465 56.100 0.039 0.000 0.935 219 R CB -0.608 29.692 30.300 0.000 0.000 0.853 219 R HN 0.579 nan 8.270 nan 0.000 0.433 220 E N -0.825 119.412 120.200 0.062 0.000 2.169 220 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 220 E C 1.784 178.381 176.600 -0.005 0.000 1.016 220 E CA 1.951 58.361 56.400 0.017 0.000 0.817 220 E CB -0.057 29.711 29.700 0.113 0.000 0.736 220 E HN 0.499 nan 8.360 nan 0.000 0.462 221 H N -0.215 118.864 119.070 0.015 0.000 2.428 221 H HA 0.014 4.570 4.556 -0.000 0.000 0.296 221 H C 2.016 177.315 175.328 -0.048 0.000 1.062 221 H CA 0.943 57.054 56.048 0.105 0.000 1.350 221 H CB -0.151 29.664 29.762 0.089 0.000 1.403 221 H HN 0.155 nan 8.280 nan 0.000 0.533 222 L N -0.186 121.139 121.223 0.170 0.000 2.127 222 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 222 L C 2.134 179.117 176.870 0.188 0.000 1.089 222 L CA 1.604 56.620 54.840 0.292 0.000 0.757 222 L CB -0.539 41.657 42.059 0.229 0.000 0.899 222 L HN 0.337 nan 8.230 nan 0.000 0.434 223 T N -1.506 113.016 114.554 -0.053 0.000 2.746 223 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 223 T C 1.506 176.086 174.700 -0.199 0.000 1.039 223 T CA 1.124 63.134 62.100 -0.150 0.000 1.142 223 T CB -0.401 68.279 68.868 -0.314 0.000 0.866 223 T HN 0.215 nan 8.240 nan 0.000 0.444 224 Y N 0.500 120.651 120.300 -0.248 0.000 2.738 224 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 224 Y C 1.207 176.908 175.900 -0.332 0.000 1.156 224 Y CA 0.062 57.965 58.100 -0.328 0.000 1.410 224 Y CB -1.312 36.882 38.460 -0.443 0.000 0.966 224 Y HN 0.317 nan 8.280 nan 0.000 0.568 225 F N -1.182 118.831 119.950 0.105 0.000 2.664 225 F HA 0.013 4.540 4.527 -0.000 0.000 0.301 225 F C 2.038 177.862 175.800 0.041 0.000 1.126 225 F CA 0.127 58.169 58.000 0.070 0.000 1.373 225 F CB -0.211 38.822 39.000 0.055 0.000 1.042 225 F HN 0.039 nan 8.300 nan 0.000 0.535 226 S N -0.194 115.595 115.700 0.149 0.000 2.329 226 S HA -0.060 4.410 4.470 -0.000 0.000 0.215 226 S C 0.681 175.326 174.600 0.075 0.000 1.031 226 S CA 0.413 58.668 58.200 0.092 0.000 0.985 226 S CB -0.528 62.694 63.200 0.035 0.000 0.917 226 S HN 0.292 nan 8.310 nan 0.000 0.441 227 N N 3.583 122.321 118.700 0.063 0.000 2.439 227 N HA 0.418 5.158 4.740 -0.000 0.000 0.249 227 N C -2.657 172.883 175.510 0.051 0.000 1.003 227 N CA -0.939 52.140 53.050 0.049 0.000 0.942 227 N CB 0.959 39.466 38.487 0.034 0.000 1.115 227 N HN 0.328 nan 8.380 nan 0.000 0.505 228 P HA 0.171 nan 4.420 nan 0.000 0.274 228 P C -0.372 176.947 177.300 0.032 0.000 1.264 228 P CA -0.041 63.085 63.100 0.044 0.000 0.795 228 P CB 0.727 32.450 31.700 0.038 0.000 1.064 229 Q N 0.000 119.817 119.800 0.028 0.000 2.315 229 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 229 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 229 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481