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 4ts1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLLAELQWR GLVNQTTDED GLRKLLNEER VTLYCGFDPT ADSLHIGHLA DATA SEQUENCE TILTMRRFQQ AGHRPIALVG GATGLIGDPS GKKSERTLNA KETVEAWSAR DATA SEQUENCE IKEQLGRFLD FEADGNPAKI KNNYDWIGPL DVITFLRDVG KHFSVNYMMA DATA SEQUENCE KESVQSRIET GISFTEFSYM MLQAYDFLRL YETEGCRLQI GGSDQWGNIT DATA SEQUENCE AGLELIRKTK GXXRAFGLTI PLVTKADGTK FGKTESGTIW LDKEKTSPYE DATA SEQUENCE FYQFWINTDD RDVIRYLKYF TFLSKEEIEA LEQELREAPE KRAAQKTLAE DATA SEQUENCE EVTKLVHGEE ALRQAIRYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 0.421 120.810 120.400 -0.018 0.000 2.240 2 D HA 0.087 4.719 4.640 -0.013 0.000 0.206 2 D C 1.983 178.264 176.300 -0.033 0.000 0.963 2 D CA 1.385 55.372 54.000 -0.021 0.000 0.863 2 D CB 0.618 41.406 40.800 -0.019 0.000 0.973 2 D HN 0.443 nan 8.370 nan 0.000 0.501 3 L N 0.817 122.006 121.223 -0.058 0.000 2.056 3 L HA -0.148 4.184 4.340 -0.013 0.000 0.207 3 L C 2.343 179.134 176.870 -0.132 0.000 1.078 3 L CA 0.983 55.745 54.840 -0.129 0.000 0.749 3 L CB -0.529 41.410 42.059 -0.201 0.000 0.901 3 L HN 0.072 nan 8.230 nan 0.000 0.433 4 L N 0.856 122.019 121.223 -0.100 0.000 1.989 4 L HA -0.153 4.179 4.340 -0.013 0.000 0.211 4 L C 2.813 179.678 176.870 -0.009 0.000 1.071 4 L CA 2.204 57.013 54.840 -0.053 0.000 0.749 4 L CB -1.079 40.961 42.059 -0.031 0.000 0.890 4 L HN 0.307 nan 8.230 nan 0.000 0.431 5 A N -1.261 121.560 122.820 0.001 0.000 1.948 5 A HA -0.299 4.013 4.320 -0.013 0.000 0.220 5 A C 2.348 179.987 177.584 0.092 0.000 1.177 5 A CA 2.138 54.195 52.037 0.033 0.000 0.636 5 A CB -0.653 18.354 19.000 0.012 0.000 0.815 5 A HN 0.631 nan 8.150 nan 0.000 0.449 6 E N -0.637 119.612 120.200 0.082 0.000 2.318 6 E HA 0.029 4.371 4.350 -0.013 0.000 0.193 6 E C 1.864 178.572 176.600 0.181 0.000 0.998 6 E CA 0.106 56.628 56.400 0.203 0.000 0.859 6 E CB -0.081 29.706 29.700 0.146 0.000 0.812 6 E HN 0.640 nan 8.360 nan 0.000 0.492 7 L N 0.680 121.932 121.223 0.048 0.000 2.027 7 L HA -0.188 4.144 4.340 -0.013 0.000 0.206 7 L C 2.765 179.640 176.870 0.007 0.000 1.074 7 L CA 1.331 56.172 54.840 0.001 0.000 0.745 7 L CB -0.359 41.679 42.059 -0.034 0.000 0.898 7 L HN 0.212 nan 8.230 nan 0.000 0.433 8 Q N -0.414 119.408 119.800 0.036 0.000 2.077 8 Q HA -0.295 4.037 4.340 -0.013 0.000 0.206 8 Q C 1.950 177.979 176.000 0.049 0.000 0.989 8 Q CA 2.568 58.393 55.803 0.038 0.000 0.853 8 Q CB -0.437 28.333 28.738 0.054 0.000 0.907 8 Q HN 0.529 nan 8.270 nan 0.000 0.418 9 W N 0.578 121.854 121.300 -0.040 0.000 2.381 9 W HA -0.087 4.565 4.660 -0.013 0.000 0.301 9 W C 1.360 177.845 176.519 -0.057 0.000 1.205 9 W CA 1.392 58.709 57.345 -0.047 0.000 1.285 9 W CB -0.052 29.379 29.460 -0.048 0.000 1.133 9 W HN -0.011 nan 8.180 nan 0.000 0.521 10 R N 0.392 120.607 120.500 -0.475 0.000 2.323 10 R HA 0.144 4.476 4.340 -0.013 0.000 0.198 10 R C 1.414 177.473 176.300 -0.401 0.000 0.988 10 R CA 0.747 56.403 56.100 -0.739 0.000 1.041 10 R CB -0.681 29.364 30.300 -0.426 0.000 0.926 10 R HN 0.299 nan 8.270 nan 0.000 0.476 11 G N 1.336 110.000 108.800 -0.226 0.000 2.246 11 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.273 11 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.273 11 G C 0.358 175.304 174.900 0.077 0.000 1.055 11 G CA -0.080 44.979 45.100 -0.068 0.000 0.851 11 G HN 0.339 nan 8.290 nan 0.000 0.500 12 L N -0.940 120.284 121.223 0.002 0.000 2.616 12 L HA 0.238 4.570 4.340 -0.013 0.000 0.229 12 L C 0.789 177.636 176.870 -0.038 0.000 1.110 12 L CA 0.095 54.909 54.840 -0.044 0.000 0.884 12 L CB 0.727 42.756 42.059 -0.050 0.000 1.115 12 L HN 0.168 nan 8.230 nan 0.000 0.481 13 V N 0.510 120.413 119.914 -0.018 0.000 2.333 13 V HA 0.129 4.241 4.120 -0.013 0.000 0.274 13 V C 0.681 176.756 176.094 -0.031 0.000 1.028 13 V CA -0.183 62.114 62.300 -0.005 0.000 0.851 13 V CB 1.157 32.988 31.823 0.012 0.000 1.000 13 V HN 0.250 nan 8.190 nan 0.000 0.456 14 N N 2.990 121.662 118.700 -0.046 0.000 2.436 14 N HA 0.068 4.800 4.740 -0.013 0.000 0.178 14 N C 0.292 175.726 175.510 -0.127 0.000 1.026 14 N CA 0.362 53.361 53.050 -0.085 0.000 0.880 14 N CB 0.654 39.082 38.487 -0.097 0.000 1.061 14 N HN 0.570 nan 8.380 nan 0.000 0.434 15 Q N -0.132 119.596 119.800 -0.120 0.000 2.435 15 Q HA 0.293 4.625 4.340 -0.013 0.000 0.282 15 Q C -1.705 174.289 176.000 -0.010 0.000 1.020 15 Q CA -0.313 55.357 55.803 -0.222 0.000 0.820 15 Q CB 2.251 30.601 28.738 -0.646 0.000 1.436 15 Q HN 0.087 nan 8.270 nan 0.000 0.395 16 T N -0.550 114.045 114.554 0.068 0.000 2.956 16 T HA 0.367 4.709 4.350 -0.013 0.000 0.312 16 T C 0.957 175.873 174.700 0.361 0.000 1.151 16 T CA 0.337 62.594 62.100 0.262 0.000 1.024 16 T CB 1.048 70.019 68.868 0.172 0.000 1.140 16 T HN 0.699 nan 8.240 nan 0.000 0.473 17 T N 0.845 115.686 114.554 0.478 0.000 2.708 17 T HA 0.038 4.379 4.350 -0.013 0.000 0.266 17 T C 0.505 175.385 174.700 0.301 0.000 1.037 17 T CA 1.282 63.634 62.100 0.419 0.000 1.146 17 T CB -0.114 68.903 68.868 0.248 0.000 0.865 17 T HN 0.535 nan 8.240 nan 0.000 0.435 18 D N 0.305 120.911 120.400 0.343 0.000 2.330 18 D HA 0.235 4.867 4.640 -0.013 0.000 0.249 18 D C 0.543 176.987 176.300 0.241 0.000 1.306 18 D CA -0.472 53.710 54.000 0.304 0.000 0.956 18 D CB 1.433 42.483 40.800 0.416 0.000 1.261 18 D HN 0.385 nan 8.370 nan 0.000 0.544 19 E N 2.256 122.542 120.200 0.144 0.000 2.017 19 E HA -0.217 4.125 4.350 -0.013 0.000 0.193 19 E C 0.578 177.196 176.600 0.030 0.000 0.997 19 E CA 1.359 57.803 56.400 0.073 0.000 0.804 19 E CB 0.263 29.996 29.700 0.055 0.000 0.757 19 E HN 0.356 nan 8.360 nan 0.000 0.448 20 D N -0.306 120.126 120.400 0.053 0.000 2.133 20 D HA -0.181 4.451 4.640 -0.013 0.000 0.192 20 D C 1.795 178.108 176.300 0.022 0.000 1.001 20 D CA 1.629 55.651 54.000 0.037 0.000 0.844 20 D CB -0.798 40.032 40.800 0.051 0.000 0.944 20 D HN 0.417 nan 8.370 nan 0.000 0.447 21 G N 0.174 109.020 108.800 0.077 0.000 2.408 21 G HA2 -0.186 3.766 3.960 -0.013 0.000 0.217 21 G HA3 -0.186 3.766 3.960 -0.013 0.000 0.217 21 G C 1.576 176.301 174.900 -0.293 0.000 1.150 21 G CA 0.674 45.831 45.100 0.094 0.000 0.776 21 G HN 0.281 nan 8.290 nan 0.000 0.542 22 L N 0.657 121.585 121.223 -0.492 0.000 2.072 22 L HA 0.178 4.510 4.340 -0.013 0.000 0.205 22 L C 2.675 179.343 176.870 -0.337 0.000 1.079 22 L CA 2.018 56.408 54.840 -0.749 0.000 0.752 22 L CB -0.538 41.229 42.059 -0.487 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.436 23 R N -0.351 120.047 120.500 -0.170 0.000 2.159 23 R HA -0.210 4.122 4.340 -0.013 0.000 0.237 23 R C 2.353 178.609 176.300 -0.074 0.000 1.131 23 R CA 1.692 57.739 56.100 -0.089 0.000 0.982 23 R CB -0.223 30.050 30.300 -0.044 0.000 0.868 23 R HN 0.403 nan 8.270 nan 0.000 0.453 24 K N 0.084 120.433 120.400 -0.084 0.000 2.103 24 K HA -0.109 4.203 4.320 -0.013 0.000 0.204 24 K C 2.015 178.591 176.600 -0.040 0.000 1.052 24 K CA 0.989 57.249 56.287 -0.044 0.000 0.945 24 K CB -0.021 32.466 32.500 -0.022 0.000 0.722 24 K HN 0.172 nan 8.250 nan 0.000 0.443 25 L N 1.225 122.387 121.223 -0.102 0.000 2.072 25 L HA -0.074 4.258 4.340 -0.013 0.000 0.205 25 L C 1.917 178.793 176.870 0.010 0.000 1.079 25 L CA 1.177 55.990 54.840 -0.046 0.000 0.752 25 L CB -0.142 41.849 42.059 -0.113 0.000 0.906 25 L HN 0.158 nan 8.230 nan 0.000 0.436 26 L N -0.419 120.784 121.223 -0.033 0.000 2.046 26 L HA -0.238 4.094 4.340 -0.013 0.000 0.208 26 L C 2.017 178.979 176.870 0.154 0.000 1.077 26 L CA 1.884 56.742 54.840 0.030 0.000 0.747 26 L CB -0.721 41.282 42.059 -0.093 0.000 0.896 26 L HN 0.400 nan 8.230 nan 0.000 0.432 27 N N -0.751 117.986 118.700 0.063 0.000 2.354 27 N HA -0.123 4.609 4.740 -0.013 0.000 0.179 27 N C 1.660 177.202 175.510 0.054 0.000 1.021 27 N CA 0.722 53.804 53.050 0.054 0.000 0.887 27 N CB 0.142 38.642 38.487 0.021 0.000 0.974 27 N HN 0.323 nan 8.380 nan 0.000 0.437 28 E N -0.277 119.955 120.200 0.053 0.000 2.251 28 E HA 0.104 4.446 4.350 -0.013 0.000 0.194 28 E C -0.069 176.569 176.600 0.062 0.000 0.964 28 E CA 0.578 57.006 56.400 0.047 0.000 0.868 28 E CB 0.482 30.205 29.700 0.039 0.000 0.828 28 E HN 0.413 nan 8.360 nan 0.000 0.481 29 E N -0.126 120.132 120.200 0.097 0.000 2.450 29 E HA 0.315 4.657 4.350 -0.013 0.000 0.272 29 E C -0.548 176.156 176.600 0.173 0.000 0.967 29 E CA -0.943 55.521 56.400 0.106 0.000 0.818 29 E CB 1.536 31.296 29.700 0.099 0.000 1.401 29 E HN -0.185 nan 8.360 nan 0.000 0.450 30 R N 1.925 122.504 120.500 0.132 0.000 2.280 30 R HA 0.243 4.575 4.340 -0.013 0.000 0.326 30 R C -1.362 175.103 176.300 0.275 0.000 1.080 30 R CA -0.287 55.885 56.100 0.120 0.000 1.002 30 R CB -0.069 30.235 30.300 0.006 0.000 1.136 30 R HN 0.315 nan 8.270 nan 0.000 0.509 31 V N 4.284 124.551 119.914 0.589 0.000 2.488 31 V HA 0.129 4.241 4.120 -0.013 0.000 0.277 31 V C 0.636 176.873 176.094 0.239 0.000 1.046 31 V CA -0.111 62.375 62.300 0.310 0.000 0.986 31 V CB 1.339 33.255 31.823 0.154 0.000 0.989 31 V HN 0.616 nan 8.190 nan 0.000 0.475 32 T N 7.716 122.363 114.554 0.155 0.000 2.727 32 T HA 0.525 4.867 4.350 -0.013 0.000 0.295 32 T C -0.141 174.626 174.700 0.111 0.000 0.915 32 T CA -0.051 62.121 62.100 0.120 0.000 1.066 32 T CB -0.111 68.808 68.868 0.085 0.000 0.891 32 T HN 0.589 nan 8.240 nan 0.000 0.516 33 L N 2.084 123.348 121.223 0.068 0.000 2.279 33 L HA 0.974 5.306 4.340 -0.013 0.000 0.262 33 L C -0.802 176.119 176.870 0.086 0.000 1.019 33 L CA -1.610 53.236 54.840 0.010 0.000 0.823 33 L CB 1.593 43.514 42.059 -0.231 0.000 1.358 33 L HN 0.597 nan 8.230 nan 0.000 0.432 34 Y N -0.278 119.943 120.300 -0.131 0.000 2.609 34 Y HA 0.808 5.349 4.550 -0.014 0.000 0.342 34 Y C -1.294 174.517 175.900 -0.149 0.000 1.058 34 Y CA -1.390 56.654 58.100 -0.094 0.000 1.055 34 Y CB 1.770 40.187 38.460 -0.072 0.000 1.292 34 Y HN 1.012 nan 8.280 nan 0.000 0.476 35 C N 2.509 121.697 119.300 -0.186 0.000 2.891 35 C HA 0.887 5.339 4.460 -0.013 0.000 0.342 35 C C 0.033 174.868 174.990 -0.259 0.000 1.126 35 C CA 0.161 58.938 59.018 -0.403 0.000 1.322 35 C CB 0.725 28.303 27.740 -0.270 0.000 1.763 35 C HN 1.348 nan 8.230 nan 0.000 0.491 36 G N 3.080 111.603 108.800 -0.461 0.000 2.417 36 G HA2 0.800 4.752 3.960 -0.013 0.000 0.334 36 G HA3 0.800 4.752 3.960 -0.013 0.000 0.334 36 G C -1.471 173.013 174.900 -0.693 0.000 1.150 36 G CA -0.285 44.678 45.100 -0.228 0.000 0.923 36 G HN 0.611 nan 8.290 nan 0.000 0.485 37 F N 0.305 120.287 119.950 0.055 0.000 2.562 37 F HA 0.313 4.831 4.527 -0.014 0.000 0.319 37 F C -0.659 175.162 175.800 0.036 0.000 1.154 37 F CA -1.003 56.991 58.000 -0.009 0.000 0.931 37 F CB 2.554 41.491 39.000 -0.105 0.000 1.198 37 F HN 0.187 nan 8.300 nan 0.000 0.444 38 D N 4.798 125.304 120.400 0.176 0.000 2.232 38 D HA 0.276 4.908 4.640 -0.013 0.000 0.242 38 D C -2.391 174.015 176.300 0.176 0.000 1.093 38 D CA -1.656 52.454 54.000 0.184 0.000 0.845 38 D CB 1.523 42.436 40.800 0.189 0.000 1.124 38 D HN 0.124 nan 8.370 nan 0.000 0.467 39 P HA 0.132 nan 4.420 nan 0.000 0.274 39 P C 0.180 177.687 177.300 0.345 0.000 1.470 39 P CA -0.347 62.894 63.100 0.236 0.000 1.001 39 P CB 0.212 32.112 31.700 0.333 0.000 1.332 40 T N 0.119 114.755 114.554 0.136 0.000 3.092 40 T HA 0.626 4.968 4.350 -0.013 0.000 0.258 40 T C 0.463 174.901 174.700 -0.436 0.000 1.031 40 T CA -0.302 61.873 62.100 0.126 0.000 0.925 40 T CB 0.220 69.170 68.868 0.138 0.000 1.036 40 T HN 0.488 nan 8.240 nan 0.000 0.544 41 A N 1.674 123.907 122.820 -0.979 0.000 2.515 41 A HA 0.521 4.833 4.320 -0.013 0.000 0.292 41 A C -0.139 176.578 177.584 -1.445 0.000 1.065 41 A CA -0.137 50.997 52.037 -1.505 0.000 0.641 41 A CB 0.099 18.831 19.000 -0.447 0.000 1.306 41 A HN 0.116 nan 8.150 nan 0.000 0.441 42 D N 0.084 119.750 120.400 -1.223 0.000 2.348 42 D HA 0.132 4.764 4.640 -0.013 0.000 0.216 42 D C 0.616 176.730 176.300 -0.309 0.000 0.970 42 D CA 1.467 55.074 54.000 -0.654 0.000 0.889 42 D CB 0.263 40.862 40.800 -0.335 0.000 0.912 42 D HN 0.651 nan 8.370 nan 0.000 0.524 43 S N -1.142 114.406 115.700 -0.252 0.000 2.579 43 S HA 0.527 4.989 4.470 -0.013 0.000 0.272 43 S C -0.946 173.804 174.600 0.249 0.000 1.141 43 S CA -0.973 57.232 58.200 0.008 0.000 0.843 43 S CB 0.853 64.030 63.200 -0.040 0.000 1.122 43 S HN 0.103 nan 8.310 nan 0.000 0.468 44 L N 3.175 124.518 121.223 0.199 0.000 2.456 44 L HA 0.547 4.879 4.340 -0.013 0.000 0.257 44 L C 0.162 177.283 176.870 0.418 0.000 1.162 44 L CA -0.606 54.357 54.840 0.205 0.000 0.808 44 L CB 0.697 42.712 42.059 -0.073 0.000 1.136 44 L HN 0.929 nan 8.230 nan 0.000 0.466 45 H N -1.071 118.269 119.070 0.450 0.000 2.908 45 H HA 0.322 4.869 4.556 -0.014 0.000 0.350 45 H C 0.541 175.852 175.328 -0.029 0.000 1.217 45 H CA -1.025 55.018 56.048 -0.007 0.000 1.168 45 H CB 0.585 30.020 29.762 -0.545 0.000 1.891 45 H HN 0.505 nan 8.280 nan 0.000 0.566 46 I N -1.735 118.915 120.570 0.133 0.000 3.164 46 I HA 0.095 4.257 4.170 -0.013 0.000 0.278 46 I C 1.349 177.603 176.117 0.229 0.000 1.320 46 I CA 1.302 62.688 61.300 0.142 0.000 1.422 46 I CB -0.759 37.235 38.000 -0.010 0.000 1.066 46 I HN 0.699 nan 8.210 nan 0.000 0.503 47 G N 0.500 109.442 108.800 0.237 0.000 2.572 47 G HA2 -0.131 3.821 3.960 -0.013 0.000 0.216 47 G HA3 -0.131 3.821 3.960 -0.013 0.000 0.216 47 G C 1.185 176.017 174.900 -0.113 0.000 1.133 47 G CA 0.409 45.584 45.100 0.125 0.000 0.791 47 G HN 0.592 nan 8.290 nan 0.000 0.538 48 H N -0.635 118.437 119.070 0.004 0.000 2.544 48 H HA 0.283 4.831 4.556 -0.013 0.000 0.269 48 H C 2.409 177.768 175.328 0.051 0.000 0.970 48 H CA -0.241 55.818 56.048 0.018 0.000 1.219 48 H CB 0.298 29.998 29.762 -0.104 0.000 1.421 48 H HN 0.178 nan 8.280 nan 0.000 0.555 49 L N 0.333 121.670 121.223 0.191 0.000 2.017 49 L HA -0.194 4.138 4.340 -0.013 0.000 0.208 49 L C 2.754 179.744 176.870 0.200 0.000 1.073 49 L CA 1.013 55.956 54.840 0.173 0.000 0.745 49 L CB -0.510 41.740 42.059 0.318 0.000 0.894 49 L HN 0.375 nan 8.230 nan 0.000 0.432 50 A N 0.218 123.166 122.820 0.214 0.000 1.917 50 A HA -0.273 4.039 4.320 -0.013 0.000 0.219 50 A C 2.378 179.961 177.584 -0.002 0.000 1.182 50 A CA 2.653 54.670 52.037 -0.033 0.000 0.633 50 A CB -1.017 17.820 19.000 -0.271 0.000 0.819 50 A HN 0.583 nan 8.150 nan 0.000 0.448 51 T N -1.651 112.943 114.554 0.066 0.000 2.857 51 T HA 0.011 4.353 4.350 -0.013 0.000 0.266 51 T C 1.818 176.621 174.700 0.171 0.000 1.048 51 T CA 1.281 63.442 62.100 0.101 0.000 1.139 51 T CB -0.545 68.382 68.868 0.098 0.000 0.874 51 T HN 0.373 nan 8.240 nan 0.000 0.455 52 I N 1.192 121.858 120.570 0.160 0.000 2.252 52 I HA -0.032 4.130 4.170 -0.013 0.000 0.245 52 I C 2.437 178.621 176.117 0.112 0.000 1.102 52 I CA 1.129 62.465 61.300 0.060 0.000 1.385 52 I CB -0.461 37.365 38.000 -0.289 0.000 1.064 52 I HN 0.174 nan 8.210 nan 0.000 0.414 53 L N -0.071 121.233 121.223 0.135 0.000 2.217 53 L HA -0.102 4.230 4.340 -0.013 0.000 0.211 53 L C 2.535 179.560 176.870 0.258 0.000 1.107 53 L CA 1.049 56.058 54.840 0.281 0.000 0.783 53 L CB -1.000 41.238 42.059 0.299 0.000 0.919 53 L HN 0.235 nan 8.230 nan 0.000 0.442 54 T N -0.173 114.482 114.554 0.169 0.000 2.777 54 T HA -0.147 4.195 4.350 -0.013 0.000 0.266 54 T C 2.021 176.942 174.700 0.368 0.000 1.040 54 T CA 1.228 63.460 62.100 0.219 0.000 1.141 54 T CB -0.128 68.839 68.868 0.165 0.000 0.868 54 T HN 0.210 nan 8.240 nan 0.000 0.444 55 M N 0.672 120.436 119.600 0.273 0.000 2.108 55 M HA -0.141 4.331 4.480 -0.013 0.000 0.261 55 M C 2.568 179.048 176.300 0.300 0.000 1.066 55 M CA 1.633 57.079 55.300 0.243 0.000 1.107 55 M CB -0.439 32.266 32.600 0.175 0.000 1.356 55 M HN 0.113 nan 8.290 nan 0.000 0.406 56 R N 0.488 121.167 120.500 0.297 0.000 2.120 56 R HA -0.119 4.213 4.340 -0.013 0.000 0.234 56 R C 2.078 178.587 176.300 0.347 0.000 1.123 56 R CA 1.489 57.766 56.100 0.294 0.000 0.975 56 R CB -0.038 30.474 30.300 0.354 0.000 0.866 56 R HN 0.303 nan 8.270 nan 0.000 0.446 57 R N -1.072 119.668 120.500 0.400 0.000 2.115 57 R HA -0.054 4.278 4.340 -0.013 0.000 0.226 57 R C 1.976 178.387 176.300 0.185 0.000 1.100 57 R CA 1.237 57.520 56.100 0.305 0.000 0.980 57 R CB -0.219 30.179 30.300 0.164 0.000 0.875 57 R HN 0.210 nan 8.270 nan 0.000 0.445 58 F N 1.279 121.329 119.950 0.168 0.000 2.084 58 F HA -0.193 4.327 4.527 -0.013 0.000 0.296 58 F C 2.827 178.752 175.800 0.209 0.000 1.111 58 F CA 1.561 59.671 58.000 0.184 0.000 1.224 58 F CB -0.328 38.749 39.000 0.128 0.000 0.991 58 F HN 0.007 nan 8.300 nan 0.000 0.471 59 Q N 0.039 120.037 119.800 0.331 0.000 2.197 59 Q HA -0.269 4.063 4.340 -0.013 0.000 0.207 59 Q C 2.035 178.101 176.000 0.110 0.000 0.984 59 Q CA 1.682 57.592 55.803 0.178 0.000 0.869 59 Q CB -0.106 28.693 28.738 0.102 0.000 0.906 59 Q HN 0.530 nan 8.270 nan 0.000 0.426 60 Q N -1.001 118.879 119.800 0.132 0.000 2.137 60 Q HA -0.021 4.311 4.340 -0.013 0.000 0.198 60 Q C 1.800 177.837 176.000 0.061 0.000 0.960 60 Q CA 0.946 56.800 55.803 0.085 0.000 0.847 60 Q CB 0.060 28.865 28.738 0.112 0.000 0.915 60 Q HN 0.444 nan 8.270 nan 0.000 0.448 61 A N -0.014 122.858 122.820 0.087 0.000 2.239 61 A HA 0.160 4.472 4.320 -0.013 0.000 0.209 61 A C 1.456 179.000 177.584 -0.067 0.000 1.171 61 A CA 1.045 53.118 52.037 0.060 0.000 0.768 61 A CB -0.401 18.675 19.000 0.127 0.000 0.790 61 A HN 0.495 nan 8.150 nan 0.000 0.478 62 G N -1.872 106.887 108.800 -0.068 0.000 2.176 62 G HA2 -0.219 3.733 3.960 -0.013 0.000 0.232 62 G HA3 -0.219 3.733 3.960 -0.013 0.000 0.232 62 G C 0.050 174.748 174.900 -0.337 0.000 0.986 62 G CA 0.364 45.343 45.100 -0.201 0.000 0.643 62 G HN 0.756 nan 8.290 nan 0.000 0.522 63 H N -0.617 118.527 119.070 0.123 0.000 2.505 63 H HA 0.685 5.233 4.556 -0.014 0.000 0.358 63 H C 0.702 176.093 175.328 0.105 0.000 1.304 63 H CA -0.082 56.051 56.048 0.142 0.000 1.393 63 H CB 0.628 30.545 29.762 0.258 0.000 1.591 63 H HN 0.269 nan 8.280 nan 0.000 0.595 64 R N 2.382 122.991 120.500 0.182 0.000 2.239 64 R HA 0.272 4.604 4.340 -0.013 0.000 0.332 64 R C -2.835 173.521 176.300 0.094 0.000 0.988 64 R CA -1.983 54.176 56.100 0.099 0.000 0.859 64 R CB 0.665 31.007 30.300 0.071 0.000 1.148 64 R HN 0.458 nan 8.270 nan 0.000 0.482 65 P HA 0.142 nan 4.420 nan 0.000 0.281 65 P C -0.702 176.644 177.300 0.077 0.000 1.252 65 P CA -0.046 63.095 63.100 0.069 0.000 0.778 65 P CB 1.176 32.917 31.700 0.067 0.000 0.895 66 I N 2.467 123.114 120.570 0.128 0.000 2.382 66 I HA 0.423 4.585 4.170 -0.013 0.000 0.285 66 I C 0.365 176.633 176.117 0.251 0.000 1.007 66 I CA -0.958 60.450 61.300 0.179 0.000 1.142 66 I CB 1.685 39.790 38.000 0.174 0.000 1.289 66 I HN 0.279 nan 8.210 nan 0.000 0.453 67 A N 7.760 130.743 122.820 0.271 0.000 2.260 67 A HA 0.627 4.939 4.320 -0.013 0.000 0.308 67 A C -0.645 177.154 177.584 0.358 0.000 1.254 67 A CA -0.447 51.811 52.037 0.369 0.000 0.874 67 A CB 0.875 20.065 19.000 0.317 0.000 1.153 67 A HN 0.811 nan 8.150 nan 0.000 0.527 68 L N 4.260 125.726 121.223 0.405 0.000 2.282 68 L HA 0.622 4.954 4.340 -0.013 0.000 0.288 68 L C -0.994 176.062 176.870 0.310 0.000 1.033 68 L CA -0.697 54.336 54.840 0.323 0.000 0.807 68 L CB 1.391 43.658 42.059 0.347 0.000 1.209 68 L HN 0.403 nan 8.230 nan 0.000 0.423 69 V N 4.738 124.780 119.914 0.214 0.000 2.385 69 V HA 0.219 4.331 4.120 -0.013 0.000 0.269 69 V C 1.257 177.422 176.094 0.118 0.000 1.043 69 V CA -0.207 62.200 62.300 0.178 0.000 0.906 69 V CB 0.989 32.886 31.823 0.124 0.000 0.995 69 V HN 0.971 nan 8.190 nan 0.000 0.467 70 G N 3.870 112.750 108.800 0.134 0.000 2.990 70 G HA2 0.149 4.101 3.960 -0.013 0.000 0.256 70 G HA3 0.149 4.101 3.960 -0.013 0.000 0.256 70 G C 1.192 176.152 174.900 0.100 0.000 0.798 70 G CA 0.359 45.528 45.100 0.115 0.000 2.012 70 G HN 0.970 nan 8.290 nan 0.000 0.598 71 G N 0.928 109.762 108.800 0.056 0.000 2.440 71 G HA2 -0.046 3.906 3.960 -0.013 0.000 0.218 71 G HA3 -0.046 3.906 3.960 -0.013 0.000 0.218 71 G C 1.712 176.698 174.900 0.144 0.000 1.154 71 G CA 1.444 46.587 45.100 0.072 0.000 0.767 71 G HN 0.690 nan 8.290 nan 0.000 0.552 72 A N 0.048 122.936 122.820 0.113 0.000 1.973 72 A HA 0.196 4.508 4.320 -0.013 0.000 0.210 72 A C 2.545 180.148 177.584 0.031 0.000 1.200 72 A CA 1.866 53.956 52.037 0.090 0.000 0.707 72 A CB -0.545 18.404 19.000 -0.085 0.000 0.862 72 A HN 0.413 nan 8.150 nan 0.000 0.461 73 T N -2.394 112.170 114.554 0.016 0.000 2.904 73 T HA 0.030 4.372 4.350 -0.013 0.000 0.267 73 T C 1.856 176.695 174.700 0.232 0.000 1.059 73 T CA 1.309 63.436 62.100 0.045 0.000 1.137 73 T CB -0.789 68.031 68.868 -0.079 0.000 0.879 73 T HN 0.389 nan 8.240 nan 0.000 0.467 74 G N 1.316 110.232 108.800 0.193 0.000 2.527 74 G HA2 -0.015 3.937 3.960 -0.013 0.000 0.219 74 G HA3 -0.015 3.937 3.960 -0.013 0.000 0.219 74 G C 1.300 176.303 174.900 0.171 0.000 1.117 74 G CA 0.463 45.687 45.100 0.208 0.000 0.759 74 G HN 0.561 nan 8.290 nan 0.000 0.556 75 L N -0.191 121.111 121.223 0.131 0.000 2.585 75 L HA 0.272 4.604 4.340 -0.013 0.000 0.226 75 L C 1.907 178.834 176.870 0.095 0.000 1.113 75 L CA -0.286 54.610 54.840 0.093 0.000 0.876 75 L CB 0.134 42.238 42.059 0.075 0.000 1.072 75 L HN 0.085 nan 8.230 nan 0.000 0.468 76 I N -0.412 120.238 120.570 0.133 0.000 2.947 76 I HA 0.298 4.460 4.170 -0.013 0.000 0.263 76 I C 1.011 177.240 176.117 0.186 0.000 1.130 76 I CA 0.858 62.245 61.300 0.145 0.000 1.448 76 I CB -0.737 37.337 38.000 0.123 0.000 1.222 76 I HN 0.164 nan 8.210 nan 0.000 0.453 77 G N 2.662 111.606 108.800 0.240 0.000 3.190 77 G HA2 -0.145 3.807 3.960 -0.013 0.000 0.686 77 G HA3 -0.145 3.807 3.960 -0.013 0.000 0.686 77 G C -0.769 174.002 174.900 -0.214 0.000 1.033 77 G CA -0.533 44.616 45.100 0.082 0.000 0.797 77 G HN 0.258 nan 8.290 nan 0.000 0.567 78 D N 3.276 123.306 120.400 -0.617 0.000 2.280 78 D HA 0.533 5.165 4.640 -0.013 0.000 0.243 78 D C -0.383 175.681 176.300 -0.394 0.000 1.129 78 D CA -2.302 51.073 54.000 -1.042 0.000 0.848 78 D CB 1.538 41.584 40.800 -1.257 0.000 1.107 78 D HN 0.103 nan 8.370 nan 0.000 0.471 79 P HA -0.021 nan 4.420 nan 0.000 0.230 79 P C -0.017 177.236 177.300 -0.078 0.000 1.158 79 P CA 0.095 63.138 63.100 -0.095 0.000 0.769 79 P CB 0.177 31.864 31.700 -0.023 0.000 0.807 80 S N 0.246 115.879 115.700 -0.113 0.000 2.525 80 S HA 0.324 4.786 4.470 -0.013 0.000 0.285 80 S C 1.636 176.207 174.600 -0.048 0.000 1.283 80 S CA 0.788 58.950 58.200 -0.062 0.000 1.072 80 S CB -0.607 62.554 63.200 -0.064 0.000 0.867 80 S HN 0.453 nan 8.310 nan 0.000 0.492 81 G N 3.200 111.989 108.800 -0.019 0.000 2.168 81 G HA2 -0.281 3.671 3.960 -0.013 0.000 0.263 81 G HA3 -0.281 3.671 3.960 -0.013 0.000 0.263 81 G C -0.215 174.679 174.900 -0.010 0.000 0.977 81 G CA 0.390 45.484 45.100 -0.010 0.000 0.659 81 G HN 0.610 nan 8.290 nan 0.000 0.533 82 K N -0.149 120.242 120.400 -0.015 0.000 2.185 82 K HA 0.673 4.985 4.320 -0.013 0.000 0.269 82 K C 1.034 177.634 176.600 0.000 0.000 0.987 82 K CA 0.098 56.381 56.287 -0.007 0.000 0.865 82 K CB 1.412 33.905 32.500 -0.012 0.000 1.090 82 K HN 0.181 nan 8.250 nan 0.000 0.450 83 K N 1.144 121.546 120.400 0.004 0.000 2.426 83 K HA 0.120 4.432 4.320 -0.013 0.000 0.193 83 K C 0.460 177.067 176.600 0.011 0.000 1.028 83 K CA 0.672 56.963 56.287 0.008 0.000 1.047 83 K CB 0.389 32.892 32.500 0.006 0.000 0.821 83 K HN 0.505 nan 8.250 nan 0.000 0.513 84 S N -0.529 115.179 115.700 0.013 0.000 2.607 84 S HA 0.405 4.867 4.470 -0.013 0.000 0.273 84 S C -1.505 173.108 174.600 0.021 0.000 1.148 84 S CA -0.766 57.445 58.200 0.018 0.000 0.833 84 S CB 1.698 64.909 63.200 0.019 0.000 1.130 84 S HN 0.510 nan 8.310 nan 0.000 0.470 85 E N 1.234 121.451 120.200 0.027 0.000 2.384 85 E HA 0.289 4.631 4.350 -0.013 0.000 0.266 85 E C -0.186 176.436 176.600 0.036 0.000 1.012 85 E CA 0.151 56.572 56.400 0.034 0.000 0.901 85 E CB 0.522 30.245 29.700 0.039 0.000 0.967 85 E HN 0.288 nan 8.360 nan 0.000 0.435 86 R N 2.254 122.778 120.500 0.041 0.000 2.573 86 R HA 0.679 5.011 4.340 -0.013 0.000 0.272 86 R C 0.272 176.606 176.300 0.057 0.000 1.009 86 R CA 0.016 56.147 56.100 0.051 0.000 1.059 86 R CB 0.851 31.186 30.300 0.058 0.000 1.112 86 R HN 0.858 nan 8.270 nan 0.000 0.517 87 T N 1.017 115.608 114.554 0.063 0.000 2.913 87 T HA 0.498 4.840 4.350 -0.013 0.000 0.297 87 T C 0.546 175.286 174.700 0.067 0.000 1.029 87 T CA -0.293 61.843 62.100 0.059 0.000 1.104 87 T CB 0.096 69.000 68.868 0.059 0.000 0.964 87 T HN 0.395 nan 8.240 nan 0.000 0.532 88 L N 3.814 125.071 121.223 0.056 0.000 2.360 88 L HA 0.173 4.505 4.340 -0.013 0.000 0.276 88 L C 0.734 177.627 176.870 0.040 0.000 1.121 88 L CA -0.928 53.944 54.840 0.053 0.000 0.845 88 L CB 0.313 42.398 42.059 0.043 0.000 1.143 88 L HN 0.689 nan 8.230 nan 0.000 0.452 89 N N 1.635 120.362 118.700 0.046 0.000 2.354 89 N HA 0.345 5.077 4.740 -0.013 0.000 0.246 89 N C -0.117 175.353 175.510 -0.066 0.000 1.285 89 N CA -0.204 52.835 53.050 -0.018 0.000 0.925 89 N CB 1.105 39.574 38.487 -0.029 0.000 1.174 89 N HN 0.658 nan 8.380 nan 0.000 0.478 90 A N 0.150 122.889 122.820 -0.135 0.000 2.304 90 A HA 0.262 4.574 4.320 -0.013 0.000 0.301 90 A C 1.284 178.764 177.584 -0.174 0.000 1.132 90 A CA -0.650 51.310 52.037 -0.128 0.000 0.819 90 A CB 0.562 19.482 19.000 -0.133 0.000 1.094 90 A HN 0.557 nan 8.150 nan 0.000 0.492 91 K N 1.077 121.403 120.400 -0.124 0.000 2.001 91 K HA -0.149 4.162 4.320 -0.013 0.000 0.214 91 K C 2.392 178.874 176.600 -0.197 0.000 1.050 91 K CA 2.174 58.379 56.287 -0.135 0.000 0.934 91 K CB -1.576 30.869 32.500 -0.091 0.000 0.718 91 K HN 1.072 nan 8.250 nan 0.000 0.443 92 E N 1.310 121.400 120.200 -0.183 0.000 2.130 92 E HA -0.246 4.096 4.350 -0.013 0.000 0.196 92 E C 2.188 178.629 176.600 -0.265 0.000 0.998 92 E CA 2.226 58.514 56.400 -0.188 0.000 0.806 92 E CB -1.709 27.906 29.700 -0.142 0.000 0.738 92 E HN 0.703 nan 8.360 nan 0.000 0.459 93 T N 0.032 114.359 114.554 -0.378 0.000 2.668 93 T HA -0.085 4.257 4.350 -0.013 0.000 0.262 93 T C 2.191 176.323 174.700 -0.947 0.000 1.045 93 T CA 1.370 63.053 62.100 -0.695 0.000 1.152 93 T CB -0.432 67.956 68.868 -0.802 0.000 0.864 93 T HN 0.260 nan 8.240 nan 0.000 0.419 94 V N 1.473 120.988 119.914 -0.665 0.000 2.332 94 V HA -0.194 3.918 4.120 -0.013 0.000 0.248 94 V C 2.585 178.624 176.094 -0.092 0.000 1.055 94 V CA 1.922 64.037 62.300 -0.309 0.000 1.038 94 V CB -0.538 31.220 31.823 -0.109 0.000 0.651 94 V HN 0.545 nan 8.190 nan 0.000 0.450 95 E N -0.328 119.770 120.200 -0.170 0.000 2.106 95 E HA -0.189 4.153 4.350 -0.013 0.000 0.192 95 E C 2.243 178.800 176.600 -0.072 0.000 0.984 95 E CA 1.161 57.483 56.400 -0.130 0.000 0.806 95 E CB -0.187 29.398 29.700 -0.192 0.000 0.750 95 E HN 0.594 nan 8.360 nan 0.000 0.458 96 A N 0.799 123.548 122.820 -0.119 0.000 1.858 96 A HA -0.185 4.127 4.320 -0.013 0.000 0.216 96 A C 1.763 179.444 177.584 0.161 0.000 1.190 96 A CA 1.359 53.378 52.037 -0.030 0.000 0.617 96 A CB -1.088 17.870 19.000 -0.069 0.000 0.827 96 A HN 0.450 nan 8.150 nan 0.000 0.443 97 W N 0.805 122.088 121.300 -0.028 0.000 2.342 97 W HA -0.100 4.558 4.660 -0.003 0.000 0.297 97 W C 2.736 179.249 176.519 -0.010 0.000 1.213 97 W CA 0.989 58.325 57.345 -0.014 0.000 1.251 97 W CB -1.447 28.016 29.460 0.005 0.000 1.136 97 W HN 0.341 nan 8.180 nan 0.000 0.526 98 S N 0.265 116.103 115.700 0.230 0.000 2.368 98 S HA -0.129 4.333 4.470 -0.013 0.000 0.225 98 S C 2.103 176.747 174.600 0.074 0.000 1.030 98 S CA 1.627 59.901 58.200 0.122 0.000 0.999 98 S CB -0.809 62.432 63.200 0.067 0.000 0.844 98 S HN 0.225 nan 8.310 nan 0.000 0.459 99 A N 1.804 124.657 122.820 0.056 0.000 1.933 99 A HA -0.124 4.188 4.320 -0.013 0.000 0.218 99 A C 2.339 179.940 177.584 0.029 0.000 1.175 99 A CA 1.419 53.472 52.037 0.026 0.000 0.628 99 A CB -0.545 18.463 19.000 0.012 0.000 0.814 99 A HN 0.383 nan 8.150 nan 0.000 0.444 100 R N -0.751 119.780 120.500 0.052 0.000 2.062 100 R HA 0.083 4.415 4.340 -0.013 0.000 0.229 100 R C 2.107 178.420 176.300 0.022 0.000 1.128 100 R CA 1.315 57.436 56.100 0.036 0.000 0.960 100 R CB -1.193 29.134 30.300 0.045 0.000 0.855 100 R HN 0.736 nan 8.270 nan 0.000 0.432 101 I N 0.720 121.306 120.570 0.026 0.000 2.394 101 I HA -0.182 3.980 4.170 -0.013 0.000 0.251 101 I C 2.372 178.485 176.117 -0.008 0.000 1.136 101 I CA 1.408 62.705 61.300 -0.005 0.000 1.425 101 I CB -0.208 37.793 38.000 0.002 0.000 1.079 101 I HN 0.240 nan 8.210 nan 0.000 0.425 102 K N 0.719 121.129 120.400 0.017 0.000 2.097 102 K HA -0.184 4.128 4.320 -0.013 0.000 0.205 102 K C 2.367 178.973 176.600 0.009 0.000 1.050 102 K CA 1.696 57.994 56.287 0.018 0.000 0.938 102 K CB -0.274 32.235 32.500 0.015 0.000 0.718 102 K HN 0.421 nan 8.250 nan 0.000 0.442 103 E N 1.759 121.960 120.200 0.002 0.000 2.106 103 E HA -0.201 4.141 4.350 -0.013 0.000 0.192 103 E C 1.823 178.435 176.600 0.020 0.000 0.984 103 E CA 1.226 57.624 56.400 -0.004 0.000 0.806 103 E CB -0.610 29.084 29.700 -0.011 0.000 0.750 103 E HN 0.483 nan 8.360 nan 0.000 0.458 104 Q N -0.267 119.560 119.800 0.045 0.000 2.079 104 Q HA 0.035 4.367 4.340 -0.013 0.000 0.200 104 Q C 2.577 178.714 176.000 0.229 0.000 0.974 104 Q CA 1.268 57.144 55.803 0.121 0.000 0.840 104 Q CB -0.229 28.581 28.738 0.119 0.000 0.898 104 Q HN 0.507 nan 8.270 nan 0.000 0.430 105 L N 0.496 121.789 121.223 0.117 0.000 2.012 105 L HA -0.169 4.163 4.340 -0.013 0.000 0.210 105 L C 2.485 179.535 176.870 0.301 0.000 1.073 105 L CA 1.265 56.199 54.840 0.158 0.000 0.748 105 L CB -1.071 40.979 42.059 -0.015 0.000 0.891 105 L HN 0.373 nan 8.230 nan 0.000 0.431 106 G N 0.284 109.215 108.800 0.217 0.000 2.562 106 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.223 106 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.223 106 G C 1.609 176.622 174.900 0.188 0.000 1.102 106 G CA 1.008 46.264 45.100 0.260 0.000 0.742 106 G HN 0.446 nan 8.290 nan 0.000 0.587 107 R N -0.951 119.535 120.500 -0.023 0.000 2.276 107 R HA 0.251 4.583 4.340 -0.013 0.000 0.196 107 R C 1.429 177.490 176.300 -0.399 0.000 0.961 107 R CA 0.283 56.221 56.100 -0.269 0.000 1.024 107 R CB -0.123 29.850 30.300 -0.546 0.000 0.940 107 R HN 0.400 nan 8.270 nan 0.000 0.480 108 F N 0.440 120.415 119.950 0.042 0.000 2.749 108 F HA 0.290 4.808 4.527 -0.014 0.000 0.300 108 F C 0.579 176.378 175.800 -0.001 0.000 1.103 108 F CA 0.003 58.015 58.000 0.020 0.000 1.342 108 F CB 0.352 39.373 39.000 0.035 0.000 1.098 108 F HN -0.167 nan 8.300 nan 0.000 0.586 109 L N -0.590 120.706 121.223 0.122 0.000 2.354 109 L HA 0.422 4.754 4.340 -0.013 0.000 0.264 109 L C -0.866 175.922 176.870 -0.137 0.000 1.008 109 L CA -1.034 53.774 54.840 -0.054 0.000 0.819 109 L CB 1.664 43.631 42.059 -0.153 0.000 1.339 109 L HN -0.324 nan 8.230 nan 0.000 0.420 110 D N 0.479 120.732 120.400 -0.247 0.000 2.373 110 D HA 0.262 4.894 4.640 -0.013 0.000 0.227 110 D C 0.044 176.098 176.300 -0.410 0.000 1.091 110 D CA -0.088 53.802 54.000 -0.184 0.000 0.840 110 D CB 1.090 41.830 40.800 -0.099 0.000 1.060 110 D HN 0.237 nan 8.370 nan 0.000 0.502 111 F N 1.795 121.758 119.950 0.022 0.000 2.754 111 F HA 0.143 4.663 4.527 -0.013 0.000 0.297 111 F C 2.378 178.189 175.800 0.019 0.000 1.122 111 F CA 0.559 58.574 58.000 0.025 0.000 1.400 111 F CB 0.108 39.120 39.000 0.019 0.000 1.117 111 F HN 0.515 nan 8.300 nan 0.000 0.587 112 E N 1.072 121.359 120.200 0.144 0.000 2.127 112 E HA 0.406 4.748 4.350 -0.013 0.000 0.191 112 E C 1.561 178.184 176.600 0.039 0.000 0.964 112 E CA 0.476 56.928 56.400 0.087 0.000 0.832 112 E CB -0.979 28.766 29.700 0.075 0.000 0.790 112 E HN 0.255 nan 8.360 nan 0.000 0.465 113 A N 0.300 123.125 122.820 0.007 0.000 2.723 113 A HA 0.312 4.624 4.320 -0.013 0.000 0.243 113 A C 0.701 178.288 177.584 0.005 0.000 1.368 113 A CA 0.991 53.026 52.037 -0.004 0.000 1.230 113 A CB -0.927 18.059 19.000 -0.024 0.000 1.101 113 A HN 1.023 nan 8.150 nan 0.000 0.531 114 D N -0.715 119.684 120.400 -0.001 0.000 2.441 114 D HA 0.586 5.218 4.640 -0.013 0.000 0.231 114 D C 1.050 177.347 176.300 -0.005 0.000 1.073 114 D CA 0.526 54.526 54.000 0.000 0.000 0.850 114 D CB 0.337 nan 40.800 nan 0.000 1.062 114 D HN 2.212 nan 8.370 nan 0.000 0.524 115 G N 1.931 110.730 108.800 -0.001 0.000 2.493 115 G HA2 -0.199 3.753 3.960 -0.013 0.000 0.206 115 G HA3 -0.199 3.753 3.960 -0.013 0.000 0.206 115 G C 0.461 175.359 174.900 -0.003 0.000 1.109 115 G CA 0.388 45.485 45.100 -0.006 0.000 0.689 115 G HN 1.408 nan 8.290 nan 0.000 0.516 116 N N 1.052 119.747 118.700 -0.007 0.000 2.646 116 N HA 0.396 5.128 4.740 -0.013 0.000 0.303 116 N C -3.263 172.235 175.510 -0.019 0.000 1.921 116 N CA -1.307 51.741 53.050 -0.003 0.000 0.872 116 N CB 1.220 39.704 38.487 -0.004 0.000 1.327 116 N HN 0.290 nan 8.380 nan 0.000 0.492 117 P HA 0.117 nan 4.420 nan 0.000 0.267 117 P C 0.163 177.403 177.300 -0.099 0.000 1.200 117 P CA -0.003 63.069 63.100 -0.046 0.000 0.772 117 P CB 0.629 32.349 31.700 0.033 0.000 0.855 118 A N 3.445 126.074 122.820 -0.319 0.000 2.346 118 A HA 0.381 4.693 4.320 -0.013 0.000 0.252 118 A C 0.207 177.694 177.584 -0.161 0.000 1.089 118 A CA 0.105 51.896 52.037 -0.410 0.000 0.797 118 A CB 0.139 18.597 19.000 -0.904 0.000 1.047 118 A HN 0.466 nan 8.150 nan 0.000 0.494 119 K N 0.271 120.727 120.400 0.094 0.000 2.426 119 K HA 0.611 4.923 4.320 -0.013 0.000 0.251 119 K C -1.609 175.206 176.600 0.359 0.000 0.941 119 K CA -0.367 56.112 56.287 0.319 0.000 0.808 119 K CB 2.293 34.908 32.500 0.192 0.000 1.265 119 K HN 0.610 nan 8.250 nan 0.000 0.432 120 I N 2.385 123.176 120.570 0.367 0.000 2.465 120 I HA 0.342 4.504 4.170 -0.013 0.000 0.291 120 I C -0.344 175.893 176.117 0.200 0.000 1.014 120 I CA -0.585 60.880 61.300 0.275 0.000 1.093 120 I CB 1.685 39.825 38.000 0.233 0.000 1.267 120 I HN 0.303 nan 8.210 nan 0.000 0.431 121 K N 3.929 124.448 120.400 0.199 0.000 2.395 121 K HA 0.494 4.806 4.320 -0.013 0.000 0.245 121 K C -1.015 175.653 176.600 0.113 0.000 1.017 121 K CA -1.140 55.257 56.287 0.182 0.000 0.852 121 K CB 2.205 34.875 32.500 0.285 0.000 1.311 121 K HN 0.345 nan 8.250 nan 0.000 0.452 122 N N 1.601 120.310 118.700 0.014 0.000 2.461 122 N HA 0.055 4.787 4.740 -0.013 0.000 0.284 122 N C -0.224 175.033 175.510 -0.422 0.000 1.049 122 N CA -0.400 52.595 53.050 -0.092 0.000 0.889 122 N CB 0.983 39.453 38.487 -0.028 0.000 1.365 122 N HN 0.616 nan 8.380 nan 0.000 0.499 123 N N 3.138 121.528 118.700 -0.516 0.000 2.609 123 N HA -0.160 4.572 4.740 -0.013 0.000 0.190 123 N C 1.105 176.107 175.510 -0.847 0.000 1.157 123 N CA 0.522 52.834 53.050 -1.230 0.000 0.918 123 N CB -0.492 37.558 38.487 -0.728 0.000 0.978 123 N HN 0.597 nan 8.380 nan 0.000 0.448 124 Y N 1.241 121.250 120.300 -0.485 0.000 2.333 124 Y HA -0.176 4.367 4.550 -0.013 0.000 0.290 124 Y C 1.132 176.872 175.900 -0.266 0.000 1.144 124 Y CA 1.522 59.442 58.100 -0.301 0.000 1.228 124 Y CB -0.141 38.219 38.460 -0.167 0.000 0.985 124 Y HN -0.002 nan 8.280 nan 0.000 0.542 125 D N -0.664 119.621 120.400 -0.191 0.000 2.123 125 D HA -0.226 4.406 4.640 -0.013 0.000 0.196 125 D C 1.584 177.915 176.300 0.051 0.000 0.992 125 D CA 2.121 56.096 54.000 -0.042 0.000 0.833 125 D CB -0.652 40.170 40.800 0.037 0.000 0.954 125 D HN 0.749 nan 8.370 nan 0.000 0.455 126 W N -0.640 120.664 121.300 0.007 0.000 2.993 126 W HA 0.418 5.072 4.660 -0.010 0.000 0.290 126 W C 1.539 178.083 176.519 0.042 0.000 1.203 126 W CA -0.275 57.094 57.345 0.040 0.000 1.582 126 W CB -0.409 29.085 29.460 0.056 0.000 1.033 126 W HN -0.185 nan 8.180 nan 0.000 0.594 127 I N 1.187 121.656 120.570 -0.168 0.000 3.339 127 I HA 0.224 4.386 4.170 -0.013 0.000 0.285 127 I C 2.645 178.546 176.117 -0.361 0.000 1.201 127 I CA 0.831 62.032 61.300 -0.166 0.000 1.434 127 I CB -0.887 36.994 38.000 -0.198 0.000 1.152 127 I HN 0.139 nan 8.210 nan 0.000 0.443 128 G N 3.178 111.563 108.800 -0.692 0.000 2.574 128 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.220 128 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.220 128 G C -0.418 174.237 174.900 -0.407 0.000 1.173 128 G CA 1.251 45.741 45.100 -1.017 0.000 0.772 128 G HN 0.349 nan 8.290 nan 0.000 0.585 129 P HA 0.192 nan 4.420 nan 0.000 0.235 129 P C 0.595 177.866 177.300 -0.049 0.000 1.177 129 P CA -0.376 62.673 63.100 -0.085 0.000 0.785 129 P CB 0.134 31.823 31.700 -0.019 0.000 0.885 130 L N 2.841 124.035 121.223 -0.048 0.000 2.540 130 L HA 0.043 4.375 4.340 -0.013 0.000 0.276 130 L C 0.379 177.223 176.870 -0.044 0.000 1.212 130 L CA 0.350 55.174 54.840 -0.027 0.000 0.893 130 L CB -0.358 41.661 42.059 -0.067 0.000 1.138 130 L HN 0.077 nan 8.230 nan 0.000 0.491 131 D N 3.392 123.790 120.400 -0.002 0.000 2.229 131 D HA 0.114 4.746 4.640 -0.013 0.000 0.249 131 D C 1.120 177.447 176.300 0.045 0.000 1.027 131 D CA -0.645 53.360 54.000 0.008 0.000 0.923 131 D CB 1.391 42.203 40.800 0.019 0.000 1.174 131 D HN 0.318 nan 8.370 nan 0.000 0.443 132 V N 1.739 121.681 119.914 0.048 0.000 2.278 132 V HA -0.317 3.795 4.120 -0.013 0.000 0.251 132 V C 2.439 178.618 176.094 0.142 0.000 1.062 132 V CA 1.688 64.054 62.300 0.110 0.000 1.038 132 V CB -0.613 31.261 31.823 0.084 0.000 0.646 132 V HN 0.595 nan 8.190 nan 0.000 0.447 133 I N -0.331 120.288 120.570 0.081 0.000 2.226 133 I HA -0.221 3.941 4.170 -0.013 0.000 0.245 133 I C 2.482 178.628 176.117 0.048 0.000 1.100 133 I CA 1.902 63.236 61.300 0.057 0.000 1.374 133 I CB -0.746 37.274 38.000 0.033 0.000 1.057 133 I HN 0.320 nan 8.210 nan 0.000 0.413 134 T N 0.929 115.516 114.554 0.054 0.000 2.821 134 T HA -0.154 4.188 4.350 -0.013 0.000 0.267 134 T C 1.639 176.353 174.700 0.024 0.000 1.046 134 T CA 1.138 63.259 62.100 0.034 0.000 1.139 134 T CB -0.375 68.519 68.868 0.043 0.000 0.871 134 T HN 0.241 nan 8.240 nan 0.000 0.454 135 F N 2.218 122.116 119.950 -0.087 0.000 2.046 135 F HA -0.088 4.432 4.527 -0.011 0.000 0.297 135 F C 1.895 177.655 175.800 -0.067 0.000 1.123 135 F CA 1.314 59.236 58.000 -0.130 0.000 1.199 135 F CB -0.680 38.243 39.000 -0.129 0.000 0.972 135 F HN 0.039 nan 8.300 nan 0.000 0.474 136 L N -0.242 120.939 121.223 -0.069 0.000 2.046 136 L HA -0.180 4.152 4.340 -0.013 0.000 0.208 136 L C 2.667 179.438 176.870 -0.165 0.000 1.077 136 L CA 1.500 56.247 54.840 -0.155 0.000 0.747 136 L CB -0.733 41.344 42.059 0.031 0.000 0.896 136 L HN 0.080 nan 8.230 nan 0.000 0.432 137 R N -0.049 120.388 120.500 -0.105 0.000 2.057 137 R HA -0.104 4.228 4.340 -0.013 0.000 0.229 137 R C 1.933 178.151 176.300 -0.137 0.000 1.136 137 R CA 1.517 57.555 56.100 -0.103 0.000 0.952 137 R CB -0.263 30.005 30.300 -0.054 0.000 0.848 137 R HN 0.264 nan 8.270 nan 0.000 0.430 138 D N -0.438 119.901 120.400 -0.101 0.000 2.194 138 D HA -0.062 4.570 4.640 -0.013 0.000 0.204 138 D C 1.719 178.023 176.300 0.006 0.000 0.964 138 D CA 0.841 54.818 54.000 -0.037 0.000 0.846 138 D CB 0.270 41.078 40.800 0.014 0.000 0.962 138 D HN 0.012 nan 8.370 nan 0.000 0.490 139 V N -0.216 119.618 119.914 -0.133 0.000 2.602 139 V HA 0.152 4.264 4.120 -0.013 0.000 0.235 139 V C 2.461 178.514 176.094 -0.069 0.000 1.087 139 V CA 1.173 63.424 62.300 -0.081 0.000 1.117 139 V CB -0.851 30.759 31.823 -0.355 0.000 0.820 139 V HN 0.163 nan 8.190 nan 0.000 0.490 140 G N 0.292 108.888 108.800 -0.339 0.000 2.507 140 G HA2 -0.368 3.584 3.960 -0.013 0.000 0.221 140 G HA3 -0.368 3.584 3.960 -0.013 0.000 0.221 140 G C 1.531 176.371 174.900 -0.099 0.000 1.119 140 G CA 1.598 46.567 45.100 -0.217 0.000 0.751 140 G HN 0.409 nan 8.290 nan 0.000 0.574 141 K N -0.032 120.228 120.400 -0.234 0.000 2.288 141 K HA -0.013 4.299 4.320 -0.013 0.000 0.201 141 K C 2.077 178.466 176.600 -0.352 0.000 1.048 141 K CA 0.635 56.742 56.287 -0.300 0.000 0.956 141 K CB -0.213 32.059 32.500 -0.381 0.000 0.746 141 K HN 0.415 nan 8.250 nan 0.000 0.461 142 H N -1.440 117.532 119.070 -0.163 0.000 2.502 142 H HA 0.066 4.614 4.556 -0.014 0.000 0.283 142 H C -0.227 174.774 175.328 -0.545 0.000 1.015 142 H CA 0.544 56.375 56.048 -0.361 0.000 1.298 142 H CB 0.095 29.566 29.762 -0.485 0.000 1.411 142 H HN 0.021 nan 8.280 nan 0.000 0.556 143 F N 1.407 121.301 119.950 -0.093 0.000 2.427 143 F HA 0.216 4.735 4.527 -0.013 0.000 0.346 143 F C 0.625 176.404 175.800 -0.035 0.000 1.120 143 F CA -0.919 57.009 58.000 -0.119 0.000 1.033 143 F CB 1.301 40.233 39.000 -0.113 0.000 1.126 143 F HN -0.151 nan 8.300 nan 0.000 0.462 144 S N 1.536 117.343 115.700 0.179 0.000 2.646 144 S HA 0.343 4.805 4.470 -0.013 0.000 0.276 144 S C 0.696 175.457 174.600 0.268 0.000 1.222 144 S CA -0.888 57.421 58.200 0.180 0.000 1.014 144 S CB 1.778 65.056 63.200 0.130 0.000 0.991 144 S HN 0.423 nan 8.310 nan 0.000 0.533 145 V N 2.261 122.318 119.914 0.238 0.000 2.626 145 V HA -0.177 3.935 4.120 -0.013 0.000 0.252 145 V C 2.170 178.428 176.094 0.273 0.000 1.067 145 V CA 2.079 64.555 62.300 0.294 0.000 1.081 145 V CB -1.408 30.561 31.823 0.242 0.000 0.686 145 V HN 0.870 nan 8.190 nan 0.000 0.468 146 N N -0.926 117.903 118.700 0.215 0.000 2.106 146 N HA -0.218 4.514 4.740 -0.013 0.000 0.188 146 N C 1.875 177.496 175.510 0.186 0.000 1.029 146 N CA 1.570 54.725 53.050 0.175 0.000 0.848 146 N CB -0.330 38.237 38.487 0.134 0.000 1.007 146 N HN 0.597 nan 8.380 nan 0.000 0.423 147 Y N 1.496 121.869 120.300 0.121 0.000 2.151 147 Y HA -0.249 4.293 4.550 -0.014 0.000 0.284 147 Y C 2.081 178.050 175.900 0.116 0.000 1.166 147 Y CA 1.661 59.834 58.100 0.122 0.000 1.163 147 Y CB -0.095 38.458 38.460 0.155 0.000 0.974 147 Y HN 0.063 nan 8.280 nan 0.000 0.511 148 M N -1.265 118.491 119.600 0.259 0.000 2.200 148 M HA -0.207 4.265 4.480 -0.013 0.000 0.265 148 M C 2.009 178.390 176.300 0.135 0.000 1.066 148 M CA 1.157 56.516 55.300 0.098 0.000 1.127 148 M CB -0.283 32.275 32.600 -0.072 0.000 1.379 148 M HN 0.278 nan 8.290 nan 0.000 0.420 149 M N 0.548 120.283 119.600 0.226 0.000 2.117 149 M HA -0.048 4.424 4.480 -0.013 0.000 0.262 149 M C 2.358 178.708 176.300 0.084 0.000 1.065 149 M CA 1.516 56.935 55.300 0.200 0.000 1.114 149 M CB -1.442 31.256 32.600 0.164 0.000 1.361 149 M HN 0.320 nan 8.290 nan 0.000 0.408 150 A N 0.034 122.863 122.820 0.014 0.000 2.248 150 A HA -0.058 4.254 4.320 -0.013 0.000 0.210 150 A C 1.042 178.597 177.584 -0.049 0.000 1.174 150 A CA 0.504 52.525 52.037 -0.026 0.000 0.750 150 A CB -0.469 18.507 19.000 -0.040 0.000 0.780 150 A HN 0.272 nan 8.150 nan 0.000 0.478 151 K N 0.153 120.520 120.400 -0.055 0.000 2.295 151 K HA 0.071 4.383 4.320 -0.013 0.000 0.270 151 K C 0.712 177.322 176.600 0.018 0.000 1.011 151 K CA -0.159 56.105 56.287 -0.039 0.000 0.953 151 K CB 0.793 33.264 32.500 -0.049 0.000 0.956 151 K HN 0.171 nan 8.250 nan 0.000 0.477 152 E N 1.484 121.704 120.200 0.032 0.000 2.072 152 E HA -0.149 4.193 4.350 -0.013 0.000 0.191 152 E C 1.657 178.280 176.600 0.039 0.000 0.985 152 E CA 1.852 58.278 56.400 0.042 0.000 0.801 152 E CB -0.133 29.602 29.700 0.058 0.000 0.750 152 E HN 0.647 nan 8.360 nan 0.000 0.452 153 S N -1.041 114.682 115.700 0.037 0.000 2.419 153 S HA -0.132 4.329 4.470 -0.013 0.000 0.235 153 S C 2.019 176.652 174.600 0.054 0.000 1.019 153 S CA 1.323 59.543 58.200 0.033 0.000 0.982 153 S CB -0.390 62.821 63.200 0.019 0.000 0.789 153 S HN 0.104 nan 8.310 nan 0.000 0.490 154 V N 1.593 121.553 119.914 0.076 0.000 2.436 154 V HA 0.046 4.158 4.120 -0.013 0.000 0.240 154 V C 3.394 179.534 176.094 0.077 0.000 1.040 154 V CA 1.523 63.892 62.300 0.116 0.000 1.052 154 V CB -1.519 30.428 31.823 0.207 0.000 0.707 154 V HN 0.671 nan 8.190 nan 0.000 0.469 155 Q N 0.054 119.891 119.800 0.062 0.000 2.096 155 Q HA -0.352 3.980 4.340 -0.013 0.000 0.208 155 Q C 2.453 178.473 176.000 0.035 0.000 0.993 155 Q CA 2.813 58.642 55.803 0.044 0.000 0.862 155 Q CB -1.518 27.241 28.738 0.035 0.000 0.915 155 Q HN 0.696 nan 8.270 nan 0.000 0.416 156 S N -0.341 115.379 115.700 0.033 0.000 2.420 156 S HA -0.193 4.269 4.470 -0.013 0.000 0.237 156 S C 1.688 176.302 174.600 0.025 0.000 1.023 156 S CA 1.493 59.709 58.200 0.026 0.000 0.991 156 S CB -0.098 63.117 63.200 0.025 0.000 0.792 156 S HN 0.699 nan 8.310 nan 0.000 0.488 157 R N -0.403 120.116 120.500 0.031 0.000 2.476 157 R HA 0.323 4.655 4.340 -0.013 0.000 0.276 157 R C 2.098 178.413 176.300 0.024 0.000 0.941 157 R CA 0.801 56.919 56.100 0.029 0.000 1.088 157 R CB -0.895 29.428 30.300 0.038 0.000 1.216 157 R HN 0.524 nan 8.270 nan 0.000 0.533 158 I N 1.241 121.825 120.570 0.023 0.000 2.700 158 I HA -0.164 3.998 4.170 -0.013 0.000 0.261 158 I C 2.213 178.335 176.117 0.009 0.000 1.219 158 I CA 2.452 63.759 61.300 0.013 0.000 1.463 158 I CB -1.181 36.827 38.000 0.014 0.000 1.092 158 I HN 0.375 nan 8.210 nan 0.000 0.452 159 E N 0.266 120.473 120.200 0.012 0.000 2.038 159 E HA -0.130 4.212 4.350 -0.013 0.000 0.190 159 E C 2.167 178.772 176.600 0.010 0.000 0.967 159 E CA 1.407 57.812 56.400 0.010 0.000 0.816 159 E CB -1.509 28.198 29.700 0.011 0.000 0.784 159 E HN 0.723 nan 8.360 nan 0.000 0.456 160 T N -0.932 113.629 114.554 0.013 0.000 2.995 160 T HA 0.407 4.749 4.350 -0.013 0.000 0.269 160 T C 1.142 175.851 174.700 0.015 0.000 1.091 160 T CA 0.765 62.873 62.100 0.013 0.000 1.128 160 T CB -0.145 68.731 68.868 0.015 0.000 0.891 160 T HN 1.490 nan 8.240 nan 0.000 0.492 161 G N 0.865 109.675 108.800 0.016 0.000 3.225 161 G HA2 0.021 3.973 3.960 -0.013 0.000 0.686 161 G HA3 0.021 3.973 3.960 -0.013 0.000 0.686 161 G C -1.042 173.874 174.900 0.027 0.000 1.105 161 G CA -0.770 44.340 45.100 0.017 0.000 0.831 161 G HN 0.517 nan 8.290 nan 0.000 0.578 162 I N 1.933 122.521 120.570 0.029 0.000 2.582 162 I HA 0.711 4.873 4.170 -0.013 0.000 0.292 162 I C 0.703 176.857 176.117 0.062 0.000 1.066 162 I CA -0.533 60.798 61.300 0.052 0.000 1.053 162 I CB 1.962 40.006 38.000 0.073 0.000 1.241 162 I HN 1.036 nan 8.210 nan 0.000 0.421 163 S N 5.286 121.041 115.700 0.092 0.000 2.645 163 S HA 0.220 4.682 4.470 -0.013 0.000 0.266 163 S C 0.749 175.466 174.600 0.195 0.000 1.258 163 S CA -0.427 57.849 58.200 0.128 0.000 0.990 163 S CB 0.985 64.260 63.200 0.125 0.000 0.967 163 S HN 0.706 nan 8.310 nan 0.000 0.556 164 F N 1.367 121.366 119.950 0.081 0.000 2.269 164 F HA -0.049 4.470 4.527 -0.015 0.000 0.301 164 F C 2.281 178.209 175.800 0.214 0.000 1.082 164 F CA 1.795 59.890 58.000 0.158 0.000 1.360 164 F CB -0.839 38.225 39.000 0.107 0.000 1.041 164 F HN 0.683 nan 8.300 nan 0.000 0.512 165 T N 0.202 114.870 114.554 0.191 0.000 2.652 165 T HA -0.217 4.125 4.350 -0.013 0.000 0.267 165 T C 1.706 176.444 174.700 0.064 0.000 1.039 165 T CA 1.976 64.135 62.100 0.099 0.000 1.153 165 T CB -0.315 68.627 68.868 0.124 0.000 0.863 165 T HN 0.397 nan 8.240 nan 0.000 0.428 166 E N -0.140 120.124 120.200 0.107 0.000 2.216 166 E HA -0.001 4.341 4.350 -0.013 0.000 0.192 166 E C 1.824 178.506 176.600 0.137 0.000 0.988 166 E CA 0.263 56.730 56.400 0.112 0.000 0.834 166 E CB -0.169 29.582 29.700 0.084 0.000 0.772 166 E HN 0.408 nan 8.360 nan 0.000 0.479 167 F N 1.758 121.677 119.950 -0.052 0.000 2.095 167 F HA -0.198 4.320 4.527 -0.014 0.000 0.298 167 F C 2.195 177.918 175.800 -0.129 0.000 1.104 167 F CA 1.481 59.432 58.000 -0.082 0.000 1.232 167 F CB -0.268 38.669 39.000 -0.105 0.000 0.987 167 F HN -0.170 nan 8.300 nan 0.000 0.475 168 S N -0.828 114.730 115.700 -0.236 0.000 2.481 168 S HA -0.166 4.296 4.470 -0.013 0.000 0.231 168 S C 1.678 176.185 174.600 -0.155 0.000 0.996 168 S CA 0.591 58.591 58.200 -0.334 0.000 0.942 168 S CB -0.855 62.138 63.200 -0.344 0.000 0.768 168 S HN 0.613 nan 8.310 nan 0.000 0.520 169 Y N 3.456 123.660 120.300 -0.160 0.000 2.102 169 Y HA -0.372 4.170 4.550 -0.014 0.000 0.280 169 Y C 2.258 178.104 175.900 -0.091 0.000 1.178 169 Y CA 2.250 60.293 58.100 -0.095 0.000 1.146 169 Y CB -0.537 37.894 38.460 -0.048 0.000 0.968 169 Y HN 0.392 nan 8.280 nan 0.000 0.504 170 M N -1.104 118.525 119.600 0.049 0.000 2.267 170 M HA -0.239 4.233 4.480 -0.013 0.000 0.263 170 M C 1.645 177.849 176.300 -0.160 0.000 1.063 170 M CA 1.923 57.204 55.300 -0.032 0.000 1.090 170 M CB -0.453 32.092 32.600 -0.091 0.000 1.392 170 M HN 0.234 nan 8.290 nan 0.000 0.422 171 M N 0.866 120.337 119.600 -0.216 0.000 2.229 171 M HA -0.043 4.429 4.480 -0.013 0.000 0.264 171 M C 2.157 178.516 176.300 0.098 0.000 1.063 171 M CA 1.458 56.677 55.300 -0.136 0.000 1.114 171 M CB -1.003 31.674 32.600 0.128 0.000 1.387 171 M HN 0.472 nan 8.290 nan 0.000 0.420 172 L N -0.334 120.877 121.223 -0.020 0.000 2.044 172 L HA -0.174 4.158 4.340 -0.013 0.000 0.205 172 L C 2.644 179.540 176.870 0.042 0.000 1.075 172 L CA 1.197 56.025 54.840 -0.020 0.000 0.747 172 L CB -0.737 41.156 42.059 -0.276 0.000 0.903 172 L HN 0.353 nan 8.230 nan 0.000 0.435 173 Q N 0.372 120.124 119.800 -0.081 0.000 2.230 173 Q HA -0.120 4.212 4.340 -0.013 0.000 0.202 173 Q C 2.157 178.271 176.000 0.190 0.000 0.963 173 Q CA 1.266 57.112 55.803 0.072 0.000 0.866 173 Q CB 0.064 28.845 28.738 0.071 0.000 0.931 173 Q HN 0.455 nan 8.270 nan 0.000 0.452 174 A N -0.210 122.711 122.820 0.168 0.000 1.968 174 A HA -0.154 4.158 4.320 -0.013 0.000 0.217 174 A C 1.760 179.505 177.584 0.269 0.000 1.169 174 A CA 1.001 53.175 52.037 0.228 0.000 0.638 174 A CB -0.724 18.385 19.000 0.181 0.000 0.812 174 A HN 0.654 nan 8.150 nan 0.000 0.446 175 Y N 1.026 121.422 120.300 0.160 0.000 2.263 175 Y HA -0.112 4.430 4.550 -0.014 0.000 0.292 175 Y C 1.743 177.732 175.900 0.148 0.000 1.130 175 Y CA 1.479 59.674 58.100 0.159 0.000 1.179 175 Y CB -0.126 38.466 38.460 0.220 0.000 0.998 175 Y HN 0.322 nan 8.280 nan 0.000 0.532 176 D N -0.176 120.317 120.400 0.155 0.000 2.104 176 D HA -0.219 4.413 4.640 -0.013 0.000 0.194 176 D C 2.076 178.322 176.300 -0.089 0.000 0.994 176 D CA 1.303 55.372 54.000 0.115 0.000 0.830 176 D CB -0.691 40.274 40.800 0.276 0.000 0.959 176 D HN 0.303 nan 8.370 nan 0.000 0.452 177 F N 1.276 121.193 119.950 -0.055 0.000 2.069 177 F HA -0.154 4.365 4.527 -0.014 0.000 0.298 177 F C 2.251 177.977 175.800 -0.123 0.000 1.113 177 F CA 0.698 58.701 58.000 0.004 0.000 1.214 177 F CB -0.999 38.089 39.000 0.147 0.000 0.978 177 F HN -0.059 nan 8.300 nan 0.000 0.474 178 L N 0.658 121.879 121.223 -0.004 0.000 2.012 178 L HA -0.187 4.145 4.340 -0.013 0.000 0.210 178 L C 2.600 179.335 176.870 -0.225 0.000 1.073 178 L CA 1.726 56.468 54.840 -0.164 0.000 0.748 178 L CB -0.730 41.227 42.059 -0.170 0.000 0.891 178 L HN -0.062 nan 8.230 nan 0.000 0.431 179 R N -0.344 119.858 120.500 -0.497 0.000 2.091 179 R HA -0.104 4.228 4.340 -0.013 0.000 0.238 179 R C 2.265 178.236 176.300 -0.548 0.000 1.136 179 R CA 1.735 57.404 56.100 -0.718 0.000 0.959 179 R CB -0.806 28.650 30.300 -1.406 0.000 0.856 179 R HN 0.458 nan 8.270 nan 0.000 0.437 180 L N -0.944 120.019 121.223 -0.432 0.000 2.156 180 L HA -0.154 4.178 4.340 -0.013 0.000 0.208 180 L C 2.296 179.111 176.870 -0.092 0.000 1.095 180 L CA 0.823 55.483 54.840 -0.299 0.000 0.770 180 L CB -0.491 41.343 42.059 -0.374 0.000 0.914 180 L HN 0.147 nan 8.230 nan 0.000 0.439 181 Y N 1.190 121.414 120.300 -0.126 0.000 2.145 181 Y HA -0.255 4.287 4.550 -0.014 0.000 0.286 181 Y C 2.496 178.324 175.900 -0.120 0.000 1.145 181 Y CA 1.789 59.839 58.100 -0.084 0.000 1.148 181 Y CB 0.051 38.420 38.460 -0.150 0.000 0.981 181 Y HN 0.148 nan 8.280 nan 0.000 0.507 182 E N -1.108 119.068 120.200 -0.040 0.000 2.072 182 E HA -0.142 4.200 4.350 -0.013 0.000 0.190 182 E C 1.998 178.502 176.600 -0.160 0.000 0.982 182 E CA 1.767 58.104 56.400 -0.105 0.000 0.803 182 E CB -0.098 29.561 29.700 -0.068 0.000 0.755 182 E HN 0.612 nan 8.360 nan 0.000 0.453 183 T N -1.890 112.554 114.554 -0.183 0.000 3.037 183 T HA 0.110 4.452 4.350 -0.013 0.000 0.251 183 T C 1.291 175.912 174.700 -0.133 0.000 1.079 183 T CA 0.223 62.227 62.100 -0.160 0.000 1.067 183 T CB 0.330 69.078 68.868 -0.200 0.000 0.948 183 T HN -0.073 nan 8.240 nan 0.000 0.496 184 E N 0.431 120.547 120.200 -0.139 0.000 2.715 184 E HA 0.290 4.632 4.350 -0.013 0.000 0.224 184 E C 1.203 177.750 176.600 -0.089 0.000 0.962 184 E CA 0.298 56.644 56.400 -0.089 0.000 1.145 184 E CB 0.887 30.553 29.700 -0.057 0.000 1.083 184 E HN 0.565 nan 8.360 nan 0.000 0.506 185 G N 2.078 110.778 108.800 -0.166 0.000 2.153 185 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.252 185 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.252 185 G C 0.542 175.392 174.900 -0.082 0.000 0.994 185 G CA 0.406 45.392 45.100 -0.190 0.000 0.698 185 G HN 0.404 nan 8.290 nan 0.000 0.521 186 C N 1.373 120.674 119.300 0.002 0.000 2.657 186 C HA 0.574 5.026 4.460 -0.013 0.000 0.404 186 C C 1.756 176.975 174.990 0.382 0.000 1.369 186 C CA 0.021 59.150 59.018 0.186 0.000 1.665 186 C CB -0.349 27.503 27.740 0.187 0.000 2.453 186 C HN 0.482 nan 8.230 nan 0.000 0.599 187 R N 3.282 124.015 120.500 0.390 0.000 2.419 187 R HA 0.272 4.604 4.340 -0.013 0.000 0.235 187 R C -0.591 176.049 176.300 0.566 0.000 0.899 187 R CA -0.162 56.221 56.100 0.472 0.000 1.048 187 R CB 0.182 30.701 30.300 0.365 0.000 1.182 187 R HN 0.581 nan 8.270 nan 0.000 0.544 188 L N 1.015 122.512 121.223 0.457 0.000 2.410 188 L HA 0.419 4.751 4.340 -0.013 0.000 0.270 188 L C -1.262 175.614 176.870 0.011 0.000 0.983 188 L CA -0.585 54.434 54.840 0.298 0.000 0.822 188 L CB 2.226 44.330 42.059 0.075 0.000 1.285 188 L HN -0.084 nan 8.230 nan 0.000 0.409 189 Q N 4.687 124.355 119.800 -0.220 0.000 2.340 189 Q HA 0.717 5.049 4.340 -0.013 0.000 0.268 189 Q C -1.313 174.452 176.000 -0.391 0.000 1.031 189 Q CA -0.734 54.691 55.803 -0.629 0.000 0.804 189 Q CB 2.182 30.203 28.738 -1.196 0.000 1.286 189 Q HN 0.775 nan 8.270 nan 0.000 0.448 190 I N -0.458 119.855 120.570 -0.429 0.000 3.023 190 I HA 1.023 5.185 4.170 -0.013 0.000 0.312 190 I C -0.243 175.699 176.117 -0.292 0.000 1.056 190 I CA -0.698 60.442 61.300 -0.267 0.000 1.033 190 I CB 2.442 40.309 38.000 -0.223 0.000 1.233 190 I HN 0.656 nan 8.210 nan 0.000 0.462 191 G N 0.925 109.617 108.800 -0.181 0.000 2.441 191 G HA2 0.513 4.465 3.960 -0.013 0.000 0.294 191 G HA3 0.513 4.465 3.960 -0.013 0.000 0.294 191 G C -0.948 173.901 174.900 -0.084 0.000 1.393 191 G CA -0.372 44.626 45.100 -0.169 0.000 0.796 191 G HN 1.002 nan 8.290 nan 0.000 0.494 192 G N -0.454 108.300 108.800 -0.076 0.000 2.606 192 G HA2 0.437 4.389 3.960 -0.013 0.000 0.252 192 G HA3 0.437 4.389 3.960 -0.013 0.000 0.252 192 G C 1.323 176.215 174.900 -0.013 0.000 1.206 192 G CA 0.917 45.986 45.100 -0.052 0.000 0.861 192 G HN 1.047 nan 8.290 nan 0.000 0.561 193 S N 0.713 116.403 115.700 -0.016 0.000 2.406 193 S HA -0.263 4.199 4.470 -0.013 0.000 0.242 193 S C 2.092 176.726 174.600 0.057 0.000 1.079 193 S CA 2.234 60.438 58.200 0.008 0.000 1.133 193 S CB -0.321 62.864 63.200 -0.025 0.000 1.005 193 S HN 0.873 nan 8.310 nan 0.000 0.443 194 D N 0.368 120.786 120.400 0.031 0.000 2.378 194 D HA -0.096 4.536 4.640 -0.013 0.000 0.222 194 D C 1.310 177.648 176.300 0.064 0.000 0.980 194 D CA 0.525 54.551 54.000 0.045 0.000 0.907 194 D CB -0.379 40.429 40.800 0.013 0.000 0.899 194 D HN 0.323 nan 8.370 nan 0.000 0.527 195 Q N -0.760 119.079 119.800 0.065 0.000 2.403 195 Q HA -0.005 4.327 4.340 -0.013 0.000 0.203 195 Q C 1.445 177.506 176.000 0.102 0.000 0.932 195 Q CA -0.169 55.663 55.803 0.048 0.000 0.945 195 Q CB -0.362 28.366 28.738 -0.016 0.000 1.045 195 Q HN 0.586 nan 8.270 nan 0.000 0.511 196 W N 1.222 122.512 121.300 -0.017 0.000 2.342 196 W HA -0.155 4.497 4.660 -0.013 0.000 0.297 196 W C 1.396 177.930 176.519 0.025 0.000 1.213 196 W CA 1.763 59.109 57.345 0.002 0.000 1.251 196 W CB -0.291 29.169 29.460 -0.000 0.000 1.136 196 W HN 0.175 nan 8.180 nan 0.000 0.526 197 G N 0.940 109.762 108.800 0.038 0.000 2.404 197 G HA2 -0.321 3.630 3.960 -0.013 0.000 0.215 197 G HA3 -0.321 3.630 3.960 -0.013 0.000 0.215 197 G C 1.336 176.190 174.900 -0.078 0.000 1.174 197 G CA 1.123 46.190 45.100 -0.056 0.000 0.780 197 G HN 0.202 nan 8.290 nan 0.000 0.537 198 N N 0.498 119.186 118.700 -0.020 0.000 2.270 198 N HA 0.019 4.751 4.740 -0.013 0.000 0.181 198 N C 2.170 177.692 175.510 0.019 0.000 1.016 198 N CA 0.505 53.572 53.050 0.028 0.000 0.870 198 N CB -0.114 38.425 38.487 0.087 0.000 0.979 198 N HN 0.358 nan 8.380 nan 0.000 0.431 199 I N 0.786 121.320 120.570 -0.061 0.000 2.193 199 I HA -0.223 3.939 4.170 -0.013 0.000 0.240 199 I C 2.374 178.446 176.117 -0.075 0.000 1.084 199 I CA 1.410 62.672 61.300 -0.063 0.000 1.365 199 I CB -0.659 37.269 38.000 -0.119 0.000 1.064 199 I HN 0.219 nan 8.210 nan 0.000 0.410 200 T N -0.414 113.945 114.554 -0.325 0.000 2.759 200 T HA -0.157 4.185 4.350 -0.013 0.000 0.269 200 T C 1.972 176.678 174.700 0.010 0.000 1.042 200 T CA 1.094 63.023 62.100 -0.286 0.000 1.140 200 T CB -0.593 67.942 68.868 -0.555 0.000 0.864 200 T HN 0.340 nan 8.240 nan 0.000 0.455 201 A N 1.711 124.611 122.820 0.132 0.000 1.972 201 A HA 0.253 4.565 4.320 -0.013 0.000 0.219 201 A C 2.701 180.445 177.584 0.267 0.000 1.169 201 A CA 1.613 53.841 52.037 0.319 0.000 0.635 201 A CB -1.566 17.594 19.000 0.268 0.000 0.810 201 A HN 0.633 nan 8.150 nan 0.000 0.446 202 G N -0.123 108.790 108.800 0.188 0.000 2.404 202 G HA2 -0.143 3.809 3.960 -0.013 0.000 0.215 202 G HA3 -0.143 3.809 3.960 -0.013 0.000 0.215 202 G C 1.541 176.393 174.900 -0.079 0.000 1.174 202 G CA 1.010 46.229 45.100 0.199 0.000 0.780 202 G HN 0.433 nan 8.290 nan 0.000 0.537 203 L N -0.016 121.124 121.223 -0.137 0.000 2.056 203 L HA -0.006 4.325 4.340 -0.013 0.000 0.207 203 L C 2.756 179.451 176.870 -0.291 0.000 1.078 203 L CA 1.320 55.966 54.840 -0.324 0.000 0.749 203 L CB -0.356 41.558 42.059 -0.241 0.000 0.901 203 L HN 0.231 nan 8.230 nan 0.000 0.433 204 E N 0.753 120.834 120.200 -0.197 0.000 2.058 204 E HA -0.264 4.078 4.350 -0.013 0.000 0.194 204 E C 2.018 178.364 176.600 -0.424 0.000 0.997 204 E CA 1.316 57.528 56.400 -0.313 0.000 0.801 204 E CB -0.271 29.210 29.700 -0.364 0.000 0.746 204 E HN 0.203 nan 8.360 nan 0.000 0.450 205 L N 0.469 121.508 121.223 -0.306 0.000 1.970 205 L HA -0.162 4.170 4.340 -0.013 0.000 0.212 205 L C 2.256 178.882 176.870 -0.408 0.000 1.071 205 L CA 1.851 56.498 54.840 -0.323 0.000 0.751 205 L CB -0.702 41.356 42.059 -0.001 0.000 0.889 205 L HN 0.310 nan 8.230 nan 0.000 0.432 206 I N -0.623 119.701 120.570 -0.411 0.000 2.091 206 I HA -0.367 3.795 4.170 -0.013 0.000 0.239 206 I C 2.770 178.608 176.117 -0.466 0.000 1.061 206 I CA 1.875 62.863 61.300 -0.520 0.000 1.317 206 I CB -0.548 36.985 38.000 -0.779 0.000 1.031 206 I HN 0.395 nan 8.210 nan 0.000 0.401 207 R N 1.877 122.119 120.500 -0.430 0.000 2.094 207 R HA -0.244 4.088 4.340 -0.013 0.000 0.239 207 R C 2.193 178.294 176.300 -0.331 0.000 1.137 207 R CA 2.040 57.934 56.100 -0.343 0.000 0.943 207 R CB -0.353 29.770 30.300 -0.294 0.000 0.850 207 R HN 0.263 nan 8.270 nan 0.000 0.433 208 K N -0.658 119.503 120.400 -0.399 0.000 2.209 208 K HA -0.061 4.251 4.320 -0.013 0.000 0.204 208 K C 1.766 178.057 176.600 -0.515 0.000 1.048 208 K CA 1.802 57.832 56.287 -0.429 0.000 0.940 208 K CB 0.124 32.327 32.500 -0.495 0.000 0.729 208 K HN 0.295 nan 8.250 nan 0.000 0.451 209 T N -0.017 114.216 114.554 -0.535 0.000 3.040 209 T HA 0.091 4.433 4.350 -0.013 0.000 0.252 209 T C 1.351 175.900 174.700 -0.251 0.000 1.064 209 T CA 0.570 62.411 62.100 -0.433 0.000 1.110 209 T CB 0.343 68.974 68.868 -0.396 0.000 0.921 209 T HN 0.064 nan 8.240 nan 0.000 0.480 210 K N -0.295 119.960 120.400 -0.243 0.000 2.424 210 K HA 0.445 4.757 4.320 -0.013 0.000 0.200 210 K C 1.020 177.540 176.600 -0.134 0.000 1.279 210 K CA 0.610 56.800 56.287 -0.161 0.000 0.918 210 K CB 1.124 33.520 32.500 -0.173 0.000 1.287 210 K HN 0.354 nan 8.250 nan 0.000 0.502 215 A N 0.162 122.721 122.820 -0.435 0.000 2.454 215 A HA 0.937 5.249 4.320 -0.013 0.000 0.302 215 A C -1.162 175.930 177.584 -0.819 0.000 1.079 215 A CA -0.629 51.175 52.037 -0.389 0.000 0.731 215 A CB 1.052 19.822 19.000 -0.382 0.000 1.299 215 A HN 0.512 nan 8.150 nan 0.000 0.413 216 F N 0.025 120.074 119.950 0.165 0.000 2.618 216 F HA 0.791 5.310 4.527 -0.014 0.000 0.332 216 F C 0.843 176.790 175.800 0.244 0.000 1.061 216 F CA -0.371 57.732 58.000 0.171 0.000 0.974 216 F CB 2.567 41.650 39.000 0.139 0.000 1.310 216 F HN 0.795 nan 8.300 nan 0.000 0.491 217 G N 0.764 109.774 108.800 0.349 0.000 2.667 217 G HA2 0.684 4.636 3.960 -0.013 0.000 0.298 217 G HA3 0.684 4.636 3.960 -0.013 0.000 0.298 217 G C -2.431 172.642 174.900 0.288 0.000 1.377 217 G CA -0.724 44.517 45.100 0.235 0.000 0.964 217 G HN 0.759 nan 8.290 nan 0.000 0.493 218 L N 1.023 122.371 121.223 0.208 0.000 2.472 218 L HA 0.872 5.204 4.340 -0.013 0.000 0.260 218 L C -0.357 176.598 176.870 0.142 0.000 0.963 218 L CA -0.553 54.406 54.840 0.197 0.000 0.829 218 L CB 2.663 44.804 42.059 0.136 0.000 1.348 218 L HN 0.856 nan 8.230 nan 0.000 0.408 219 T N 1.068 115.701 114.554 0.131 0.000 2.900 219 T HA 0.702 5.044 4.350 -0.013 0.000 0.295 219 T C -0.652 174.049 174.700 0.002 0.000 1.044 219 T CA -0.739 61.400 62.100 0.065 0.000 0.995 219 T CB 1.619 70.556 68.868 0.115 0.000 1.072 219 T HN 0.266 nan 8.240 nan 0.000 0.473 220 I N 2.368 122.914 120.570 -0.040 0.000 2.440 220 I HA 0.478 4.639 4.170 -0.013 0.000 0.294 220 I C -2.294 173.746 176.117 -0.127 0.000 0.995 220 I CA -3.168 58.075 61.300 -0.097 0.000 1.306 220 I CB 0.366 38.282 38.000 -0.139 0.000 1.407 220 I HN 0.480 nan 8.210 nan 0.000 0.501 221 P HA 0.208 nan 4.420 nan 0.000 0.270 221 P C -0.263 176.914 177.300 -0.205 0.000 1.223 221 P CA -0.223 62.789 63.100 -0.147 0.000 0.785 221 P CB 0.409 32.037 31.700 -0.120 0.000 0.923 222 L N 3.077 124.218 121.223 -0.138 0.000 2.426 222 L HA 0.245 4.577 4.340 -0.013 0.000 0.271 222 L C 0.446 177.218 176.870 -0.163 0.000 1.169 222 L CA -0.417 54.349 54.840 -0.124 0.000 0.836 222 L CB -0.192 41.833 42.059 -0.056 0.000 1.112 222 L HN 0.153 nan 8.230 nan 0.000 0.465 223 V N 3.005 122.789 119.914 -0.216 0.000 2.432 223 V HA 0.412 4.524 4.120 -0.013 0.000 0.271 223 V C 0.926 176.962 176.094 -0.096 0.000 1.046 223 V CA -0.143 61.963 62.300 -0.324 0.000 0.945 223 V CB 0.894 32.244 31.823 -0.789 0.000 0.992 223 V HN 1.064 nan 8.190 nan 0.000 0.471 224 T N 5.562 120.154 114.554 0.064 0.000 2.944 224 T HA 0.532 4.874 4.350 -0.013 0.000 0.284 224 T C -0.389 174.481 174.700 0.282 0.000 1.010 224 T CA -0.722 61.473 62.100 0.159 0.000 1.025 224 T CB 1.076 70.007 68.868 0.106 0.000 1.079 224 T HN 0.615 nan 8.240 nan 0.000 0.516 225 K N 1.022 121.545 120.400 0.205 0.000 2.426 225 K HA 0.561 4.873 4.320 -0.013 0.000 0.254 225 K C 0.652 177.285 176.600 0.055 0.000 0.936 225 K CA -0.716 55.667 56.287 0.161 0.000 0.801 225 K CB 1.717 34.322 32.500 0.174 0.000 1.139 225 K HN 0.545 nan 8.250 nan 0.000 0.424 226 A N 2.085 124.902 122.820 -0.004 0.000 2.194 226 A HA -0.209 4.103 4.320 -0.013 0.000 0.220 226 A C 1.418 178.994 177.584 -0.014 0.000 1.162 226 A CA 2.104 54.125 52.037 -0.025 0.000 0.674 226 A CB -0.514 18.449 19.000 -0.061 0.000 0.789 226 A HN 0.875 nan 8.150 nan 0.000 0.470 227 D N -2.576 117.823 120.400 -0.001 0.000 2.354 227 D HA 0.236 4.868 4.640 -0.013 0.000 0.209 227 D C 1.239 177.543 176.300 0.007 0.000 1.015 227 D CA 1.016 55.015 54.000 -0.002 0.000 0.867 227 D CB -0.613 40.183 40.800 -0.006 0.000 0.933 227 D HN 0.790 nan 8.370 nan 0.000 0.520 228 G N 0.229 109.041 108.800 0.021 0.000 2.159 228 G HA2 -0.281 3.670 3.960 -0.013 0.000 0.256 228 G HA3 -0.281 3.670 3.960 -0.013 0.000 0.256 228 G C 0.564 175.481 174.900 0.028 0.000 0.977 228 G CA 0.834 45.948 45.100 0.024 0.000 0.652 228 G HN 0.795 nan 8.290 nan 0.000 0.531 229 T N -2.287 112.287 114.554 0.033 0.000 2.771 229 T HA 0.608 4.950 4.350 -0.013 0.000 0.290 229 T C 0.271 175.002 174.700 0.050 0.000 1.005 229 T CA 0.338 62.454 62.100 0.027 0.000 0.944 229 T CB 1.641 70.518 68.868 0.014 0.000 1.147 229 T HN 0.756 nan 8.240 nan 0.000 0.534 230 K N 0.560 120.976 120.400 0.027 0.000 2.297 230 K HA 0.301 4.613 4.320 -0.013 0.000 0.286 230 K C -0.649 175.982 176.600 0.052 0.000 1.053 230 K CA -0.819 55.490 56.287 0.036 0.000 0.940 230 K CB -0.470 32.016 32.500 -0.022 0.000 1.019 230 K HN 0.544 nan 8.250 nan 0.000 0.475 231 F N 3.240 123.187 119.950 -0.004 0.000 2.541 231 F HA 0.417 4.935 4.527 -0.014 0.000 0.378 231 F C 1.390 177.138 175.800 -0.087 0.000 1.068 231 F CA 1.112 59.123 58.000 0.017 0.000 1.199 231 F CB 0.159 39.193 39.000 0.056 0.000 1.091 231 F HN 0.929 nan 8.300 nan 0.000 0.555 232 G N 3.087 111.303 108.800 -0.973 0.000 2.132 232 G HA2 -0.095 3.857 3.960 -0.013 0.000 0.234 232 G HA3 -0.095 3.857 3.960 -0.013 0.000 0.234 232 G C -0.146 174.324 174.900 -0.717 0.000 0.989 232 G CA 0.123 44.586 45.100 -1.063 0.000 0.676 232 G HN 1.050 nan 8.290 nan 0.000 0.522 233 K N -0.328 119.798 120.400 -0.456 0.000 2.334 233 K HA 0.939 5.251 4.320 -0.013 0.000 0.265 233 K C 0.557 177.008 176.600 -0.249 0.000 1.039 233 K CA 1.038 57.127 56.287 -0.330 0.000 0.920 233 K CB 0.492 32.867 32.500 -0.208 0.000 1.160 233 K HN 1.489 nan 8.250 nan 0.000 0.451 234 T N -0.094 114.302 114.554 -0.263 0.000 2.891 234 T HA 0.586 4.928 4.350 -0.013 0.000 0.294 234 T C 1.434 176.066 174.700 -0.114 0.000 1.065 234 T CA 0.729 62.727 62.100 -0.170 0.000 0.936 234 T CB 0.134 68.886 68.868 -0.193 0.000 1.415 234 T HN 0.740 nan 8.240 nan 0.000 0.572 235 E N -0.501 119.653 120.200 -0.075 0.000 2.340 235 E HA 0.411 4.753 4.350 -0.013 0.000 0.194 235 E C 2.299 178.877 176.600 -0.038 0.000 0.996 235 E CA 1.277 57.647 56.400 -0.049 0.000 0.869 235 E CB -0.922 28.759 29.700 -0.031 0.000 0.835 235 E HN 0.915 nan 8.360 nan 0.000 0.493 236 S N -0.945 114.729 115.700 -0.043 0.000 2.558 236 S HA 0.510 4.972 4.470 -0.013 0.000 0.217 236 S C 1.762 176.347 174.600 -0.025 0.000 0.975 236 S CA 1.203 59.392 58.200 -0.019 0.000 0.912 236 S CB 0.020 63.215 63.200 -0.008 0.000 0.776 236 S HN 1.425 nan 8.310 nan 0.000 0.526 237 G N -0.623 108.130 108.800 -0.078 0.000 2.591 237 G HA2 -0.032 3.920 3.960 -0.013 0.000 0.226 237 G HA3 -0.032 3.920 3.960 -0.013 0.000 0.226 237 G C -0.065 174.687 174.900 -0.246 0.000 1.598 237 G CA 0.037 45.076 45.100 -0.102 0.000 1.349 237 G HN 0.728 nan 8.290 nan 0.000 0.493 238 T N 1.890 116.249 114.554 -0.325 0.000 2.908 238 T HA 0.638 4.980 4.350 -0.013 0.000 0.290 238 T C -0.247 174.027 174.700 -0.710 0.000 1.034 238 T CA -0.434 61.242 62.100 -0.706 0.000 1.010 238 T CB 1.685 69.856 68.868 -1.162 0.000 1.068 238 T HN 0.521 nan 8.240 nan 0.000 0.481 239 I N 2.680 122.770 120.570 -0.799 0.000 2.291 239 I HA 0.257 4.419 4.170 -0.013 0.000 0.292 239 I C -0.410 175.467 176.117 -0.399 0.000 1.064 239 I CA -0.858 60.095 61.300 -0.578 0.000 1.269 239 I CB -0.173 37.246 38.000 -0.969 0.000 1.418 239 I HN 0.627 nan 8.210 nan 0.000 0.485 240 W N 5.815 127.143 121.300 0.047 0.000 2.332 240 W HA 0.371 5.025 4.660 -0.011 0.000 0.351 240 W C 1.182 177.825 176.519 0.207 0.000 1.195 240 W CA -0.681 56.740 57.345 0.128 0.000 1.334 240 W CB 0.705 30.213 29.460 0.081 0.000 1.206 240 W HN 0.301 nan 8.180 nan 0.000 0.637 241 L N 1.092 122.579 121.223 0.440 0.000 2.592 241 L HA 0.035 4.367 4.340 -0.013 0.000 0.227 241 L C 0.351 177.356 176.870 0.225 0.000 1.127 241 L CA 0.411 55.397 54.840 0.242 0.000 0.884 241 L CB -0.501 41.690 42.059 0.220 0.000 1.065 241 L HN 0.385 nan 8.230 nan 0.000 0.457 242 D N 1.689 122.259 120.400 0.284 0.000 2.339 242 D HA -0.008 4.624 4.640 -0.013 0.000 0.241 242 D C 1.150 177.570 176.300 0.200 0.000 1.183 242 D CA -0.234 53.875 54.000 0.182 0.000 0.859 242 D CB 1.092 41.933 40.800 0.068 0.000 1.067 242 D HN 0.106 nan 8.370 nan 0.000 0.484 243 K N 2.884 123.403 120.400 0.198 0.000 2.664 243 K HA -0.078 4.234 4.320 -0.013 0.000 0.193 243 K C 0.079 176.682 176.600 0.005 0.000 1.028 243 K CA 0.925 57.226 56.287 0.024 0.000 1.005 243 K CB 0.062 32.442 32.500 -0.201 0.000 0.815 243 K HN 0.434 nan 8.250 nan 0.000 0.496 244 E N 0.162 120.375 120.200 0.023 0.000 2.562 244 E HA 0.095 4.437 4.350 -0.013 0.000 0.214 244 E C 0.827 177.416 176.600 -0.018 0.000 0.979 244 E CA -0.150 56.246 56.400 -0.007 0.000 1.002 244 E CB 0.685 30.370 29.700 -0.025 0.000 1.048 244 E HN 0.299 nan 8.360 nan 0.000 0.488 245 K N 0.153 120.555 120.400 0.002 0.000 2.240 245 K HA 0.142 4.454 4.320 -0.013 0.000 0.202 245 K C 0.304 176.991 176.600 0.145 0.000 1.053 245 K CA 0.793 57.064 56.287 -0.027 0.000 0.973 245 K CB 0.850 33.172 32.500 -0.297 0.000 0.924 245 K HN -0.169 nan 8.250 nan 0.000 0.477 246 T N 2.090 116.778 114.554 0.224 0.000 2.906 246 T HA 0.153 4.494 4.350 -0.013 0.000 0.302 246 T C -0.519 174.308 174.700 0.211 0.000 1.002 246 T CA -0.683 61.570 62.100 0.255 0.000 0.988 246 T CB 1.588 70.667 68.868 0.351 0.000 0.972 246 T HN 0.183 nan 8.240 nan 0.000 0.447 247 S N 3.609 119.404 115.700 0.157 0.000 2.584 247 S HA 0.210 4.672 4.470 -0.013 0.000 0.270 247 S C -1.751 172.947 174.600 0.164 0.000 1.346 247 S CA -0.928 57.332 58.200 0.100 0.000 1.018 247 S CB 0.625 63.894 63.200 0.115 0.000 0.899 247 S HN 0.272 nan 8.310 nan 0.000 0.542 248 P HA -0.111 nan 4.420 nan 0.000 0.215 248 P C 1.181 178.710 177.300 0.382 0.000 1.153 248 P CA 1.148 64.309 63.100 0.101 0.000 0.853 248 P CB -0.147 31.502 31.700 -0.085 0.000 0.788 249 Y N 0.834 121.258 120.300 0.205 0.000 2.114 249 Y HA -0.220 4.322 4.550 -0.014 0.000 0.284 249 Y C 2.573 178.658 175.900 0.308 0.000 1.143 249 Y CA 1.706 59.952 58.100 0.244 0.000 1.135 249 Y CB -0.462 38.087 38.460 0.150 0.000 0.980 249 Y HN -0.106 nan 8.280 nan 0.000 0.499 250 E N -0.262 119.986 120.200 0.081 0.000 2.070 250 E HA -0.301 4.041 4.350 -0.013 0.000 0.197 250 E C 2.142 178.810 176.600 0.114 0.000 1.004 250 E CA 1.670 58.080 56.400 0.018 0.000 0.805 250 E CB -0.511 29.261 29.700 0.120 0.000 0.744 250 E HN 0.556 nan 8.360 nan 0.000 0.451 251 F N 0.372 120.410 119.950 0.148 0.000 2.065 251 F HA -0.300 4.219 4.527 -0.013 0.000 0.298 251 F C 2.329 178.368 175.800 0.398 0.000 1.112 251 F CA 2.203 60.369 58.000 0.278 0.000 1.212 251 F CB -0.707 38.542 39.000 0.415 0.000 0.975 251 F HN 0.150 nan 8.300 nan 0.000 0.476 252 Y N 0.909 121.449 120.300 0.400 0.000 2.128 252 Y HA -0.307 4.235 4.550 -0.014 0.000 0.284 252 Y C 2.557 178.532 175.900 0.125 0.000 1.154 252 Y CA 2.072 60.362 58.100 0.316 0.000 1.149 252 Y CB -0.637 37.987 38.460 0.274 0.000 0.976 252 Y HN 0.086 nan 8.280 nan 0.000 0.505 253 Q N -0.169 119.660 119.800 0.049 0.000 2.135 253 Q HA -0.246 4.085 4.340 -0.013 0.000 0.204 253 Q C 2.252 178.151 176.000 -0.168 0.000 0.981 253 Q CA 2.028 57.759 55.803 -0.120 0.000 0.856 253 Q CB -1.116 27.464 28.738 -0.264 0.000 0.902 253 Q HN 0.709 nan 8.270 nan 0.000 0.425 254 F N -0.780 118.973 119.950 -0.329 0.000 2.126 254 F HA -0.236 4.283 4.527 -0.012 0.000 0.299 254 F C 1.633 177.093 175.800 -0.567 0.000 1.096 254 F CA 1.421 59.107 58.000 -0.524 0.000 1.255 254 F CB -0.270 38.267 39.000 -0.770 0.000 0.997 254 F HN 0.046 nan 8.300 nan 0.000 0.479 255 W N 0.821 121.819 121.300 -0.503 0.000 2.443 255 W HA -0.054 4.597 4.660 -0.014 0.000 0.296 255 W C 2.296 178.555 176.519 -0.434 0.000 1.202 255 W CA 0.962 57.992 57.345 -0.524 0.000 1.312 255 W CB -0.569 28.684 29.460 -0.344 0.000 1.120 255 W HN 0.122 nan 8.180 nan 0.000 0.536 256 I N -0.923 119.494 120.570 -0.254 0.000 2.567 256 I HA -0.198 3.964 4.170 -0.013 0.000 0.257 256 I C 1.045 177.061 176.117 -0.167 0.000 1.184 256 I CA 1.587 62.752 61.300 -0.225 0.000 1.451 256 I CB -1.457 36.382 38.000 -0.267 0.000 1.089 256 I HN 0.056 nan 8.210 nan 0.000 0.441 257 N N 0.271 118.832 118.700 -0.231 0.000 2.449 257 N HA 0.045 4.777 4.740 -0.013 0.000 0.191 257 N C 0.005 175.363 175.510 -0.255 0.000 1.161 257 N CA -0.006 52.910 53.050 -0.224 0.000 0.863 257 N CB -0.026 38.324 38.487 -0.227 0.000 0.980 257 N HN 0.347 nan 8.380 nan 0.000 0.458 258 T N 0.803 115.213 114.554 -0.241 0.000 2.932 258 T HA -0.085 4.257 4.350 -0.013 0.000 0.312 258 T C 0.082 174.699 174.700 -0.138 0.000 1.071 258 T CA 0.065 62.055 62.100 -0.184 0.000 1.128 258 T CB 0.803 69.657 68.868 -0.022 0.000 0.984 258 T HN 0.088 nan 8.240 nan 0.000 0.549 259 D N 1.588 121.904 120.400 -0.139 0.000 2.390 259 D HA 0.003 4.635 4.640 -0.013 0.000 0.249 259 D C 0.754 176.972 176.300 -0.137 0.000 1.144 259 D CA -0.423 53.504 54.000 -0.121 0.000 0.880 259 D CB 0.870 41.609 40.800 -0.103 0.000 1.182 259 D HN 0.371 nan 8.370 nan 0.000 0.451 260 D N 3.384 123.723 120.400 -0.102 0.000 2.191 260 D HA -0.219 4.413 4.640 -0.013 0.000 0.195 260 D C 1.880 178.110 176.300 -0.117 0.000 1.003 260 D CA 1.328 55.272 54.000 -0.093 0.000 0.867 260 D CB 0.083 40.843 40.800 -0.065 0.000 0.926 260 D HN 0.494 nan 8.370 nan 0.000 0.450 261 R N 0.055 120.481 120.500 -0.124 0.000 2.092 261 R HA -0.083 4.249 4.340 -0.013 0.000 0.231 261 R C 1.485 177.659 176.300 -0.211 0.000 1.119 261 R CA 1.159 57.178 56.100 -0.135 0.000 0.970 261 R CB -0.019 30.218 30.300 -0.104 0.000 0.864 261 R HN 0.217 nan 8.270 nan 0.000 0.440 262 D N -0.076 120.147 120.400 -0.296 0.000 2.162 262 D HA -0.070 4.562 4.640 -0.013 0.000 0.203 262 D C 2.025 177.915 176.300 -0.683 0.000 0.967 262 D CA 0.774 54.416 54.000 -0.597 0.000 0.840 262 D CB -0.125 40.261 40.800 -0.689 0.000 0.972 262 D HN -0.046 nan 8.370 nan 0.000 0.482 263 V N 1.794 121.492 119.914 -0.360 0.000 2.277 263 V HA -0.276 3.836 4.120 -0.013 0.000 0.253 263 V C 2.446 178.477 176.094 -0.104 0.000 1.067 263 V CA 1.275 63.476 62.300 -0.165 0.000 1.047 263 V CB -0.382 31.390 31.823 -0.085 0.000 0.649 263 V HN 0.227 nan 8.190 nan 0.000 0.447 264 I N -0.723 119.763 120.570 -0.141 0.000 2.406 264 I HA -0.113 4.049 4.170 -0.013 0.000 0.249 264 I C 2.664 178.667 176.117 -0.190 0.000 1.122 264 I CA 1.329 62.557 61.300 -0.120 0.000 1.431 264 I CB -0.960 36.975 38.000 -0.109 0.000 1.087 264 I HN 0.319 nan 8.210 nan 0.000 0.424 265 R N 0.114 120.451 120.500 -0.272 0.000 2.083 265 R HA -0.226 4.106 4.340 -0.013 0.000 0.237 265 R C 2.395 178.454 176.300 -0.402 0.000 1.137 265 R CA 1.728 57.566 56.100 -0.436 0.000 0.951 265 R CB -0.200 29.857 30.300 -0.406 0.000 0.851 265 R HN 0.222 nan 8.270 nan 0.000 0.434 266 Y N 0.630 120.810 120.300 -0.199 0.000 2.242 266 Y HA -0.128 4.414 4.550 -0.013 0.000 0.291 266 Y C 2.176 178.138 175.900 0.103 0.000 1.137 266 Y CA 0.612 58.819 58.100 0.179 0.000 1.181 266 Y CB -0.644 38.098 38.460 0.469 0.000 0.989 266 Y HN 0.074 nan 8.280 nan 0.000 0.527 267 L N -0.423 120.878 121.223 0.130 0.000 2.083 267 L HA -0.238 4.094 4.340 -0.013 0.000 0.209 267 L C 2.288 179.109 176.870 -0.082 0.000 1.083 267 L CA 1.432 56.296 54.840 0.041 0.000 0.752 267 L CB -0.372 41.697 42.059 0.017 0.000 0.899 267 L HN 0.100 nan 8.230 nan 0.000 0.433 268 K N -0.866 119.386 120.400 -0.246 0.000 2.025 268 K HA -0.140 4.172 4.320 -0.013 0.000 0.207 268 K C 2.029 178.419 176.600 -0.349 0.000 1.049 268 K CA 1.494 57.521 56.287 -0.433 0.000 0.933 268 K CB -0.206 31.866 32.500 -0.713 0.000 0.714 268 K HN 0.253 nan 8.250 nan 0.000 0.438 269 Y N -1.191 118.836 120.300 -0.455 0.000 2.220 269 Y HA -0.119 4.423 4.550 -0.013 0.000 0.291 269 Y C 1.466 176.952 175.900 -0.691 0.000 1.129 269 Y CA 0.255 57.937 58.100 -0.698 0.000 1.161 269 Y CB 0.180 37.911 38.460 -1.214 0.000 0.997 269 Y HN -0.016 nan 8.280 nan 0.000 0.522 270 F N -0.402 119.567 119.950 0.031 0.000 2.695 270 F HA 0.129 4.647 4.527 -0.014 0.000 0.303 270 F C 0.862 176.599 175.800 -0.105 0.000 1.091 270 F CA -0.119 57.848 58.000 -0.056 0.000 1.300 270 F CB -0.180 38.752 39.000 -0.113 0.000 1.071 270 F HN -0.192 nan 8.300 nan 0.000 0.578 271 T N -4.407 110.124 114.554 -0.038 0.000 2.887 271 T HA 0.454 4.796 4.350 -0.013 0.000 0.292 271 T C -0.211 174.348 174.700 -0.235 0.000 1.087 271 T CA -0.477 61.621 62.100 -0.005 0.000 1.009 271 T CB 1.265 70.171 68.868 0.064 0.000 1.203 271 T HN -0.087 nan 8.240 nan 0.000 0.518 272 F N 0.469 120.475 119.950 0.092 0.000 2.668 272 F HA 0.441 4.960 4.527 -0.014 0.000 0.297 272 F C 0.645 176.500 175.800 0.091 0.000 1.124 272 F CA -0.734 57.321 58.000 0.092 0.000 1.353 272 F CB -0.009 39.041 39.000 0.083 0.000 0.992 272 F HN 0.207 nan 8.300 nan 0.000 0.524 273 L N 0.008 121.323 121.223 0.153 0.000 2.476 273 L HA 0.236 4.568 4.340 -0.013 0.000 0.255 273 L C 0.950 177.908 176.870 0.147 0.000 1.218 273 L CA -0.448 54.475 54.840 0.137 0.000 0.819 273 L CB 0.711 42.839 42.059 0.115 0.000 1.119 273 L HN 0.146 nan 8.230 nan 0.000 0.485 274 S N -0.433 115.335 115.700 0.113 0.000 2.654 274 S HA 0.226 4.688 4.470 -0.013 0.000 0.283 274 S C 0.683 175.325 174.600 0.069 0.000 1.180 274 S CA -0.767 57.475 58.200 0.069 0.000 1.021 274 S CB 1.793 64.996 63.200 0.005 0.000 1.018 274 S HN 0.643 nan 8.310 nan 0.000 0.532 275 K N 1.124 121.431 120.400 -0.156 0.000 2.052 275 K HA -0.221 4.091 4.320 -0.013 0.000 0.215 275 K C 2.080 178.625 176.600 -0.091 0.000 1.053 275 K CA 2.461 58.489 56.287 -0.431 0.000 0.934 275 K CB -0.735 31.197 32.500 -0.946 0.000 0.717 275 K HN 0.690 nan 8.250 nan 0.000 0.450 276 E N 0.565 120.688 120.200 -0.129 0.000 2.035 276 E HA -0.257 4.085 4.350 -0.013 0.000 0.204 276 E C 1.997 178.597 176.600 -0.001 0.000 1.025 276 E CA 2.044 58.406 56.400 -0.063 0.000 0.835 276 E CB -0.731 28.931 29.700 -0.063 0.000 0.764 276 E HN 0.656 nan 8.360 nan 0.000 0.457 277 E N 0.141 120.355 120.200 0.024 0.000 2.077 277 E HA -0.107 4.235 4.350 -0.013 0.000 0.193 277 E C 2.402 179.044 176.600 0.070 0.000 0.989 277 E CA 1.298 57.726 56.400 0.047 0.000 0.800 277 E CB -0.431 29.304 29.700 0.058 0.000 0.746 277 E HN 0.380 nan 8.360 nan 0.000 0.452 278 I N 1.682 122.322 120.570 0.117 0.000 2.208 278 I HA -0.293 3.869 4.170 -0.013 0.000 0.245 278 I C 2.340 178.518 176.117 0.102 0.000 1.097 278 I CA 1.370 62.752 61.300 0.137 0.000 1.363 278 I CB -0.355 37.788 38.000 0.239 0.000 1.051 278 I HN 0.101 nan 8.210 nan 0.000 0.413 279 E N 0.974 121.235 120.200 0.101 0.000 2.058 279 E HA -0.246 4.096 4.350 -0.013 0.000 0.194 279 E C 2.383 179.005 176.600 0.038 0.000 0.997 279 E CA 1.295 57.735 56.400 0.067 0.000 0.801 279 E CB -0.250 29.475 29.700 0.042 0.000 0.746 279 E HN 0.545 nan 8.360 nan 0.000 0.450 280 A N 1.457 124.296 122.820 0.032 0.000 1.859 280 A HA -0.243 4.069 4.320 -0.013 0.000 0.218 280 A C 2.212 179.809 177.584 0.022 0.000 1.209 280 A CA 1.703 53.754 52.037 0.022 0.000 0.639 280 A CB -0.968 18.046 19.000 0.022 0.000 0.835 280 A HN 0.150 nan 8.150 nan 0.000 0.450 281 L N -0.429 120.811 121.223 0.029 0.000 2.189 281 L HA -0.212 4.120 4.340 -0.013 0.000 0.214 281 L C 2.505 179.383 176.870 0.014 0.000 1.097 281 L CA 2.064 56.918 54.840 0.023 0.000 0.764 281 L CB -0.454 41.623 42.059 0.031 0.000 0.900 281 L HN 0.620 nan 8.230 nan 0.000 0.436 282 E N -0.607 119.602 120.200 0.015 0.000 2.046 282 E HA -0.275 4.066 4.350 -0.013 0.000 0.190 282 E C 2.394 178.996 176.600 0.003 0.000 0.982 282 E CA 1.362 57.765 56.400 0.005 0.000 0.800 282 E CB 0.069 29.777 29.700 0.014 0.000 0.756 282 E HN 0.575 nan 8.360 nan 0.000 0.449 283 Q N 1.074 120.878 119.800 0.008 0.000 2.030 283 Q HA -0.270 4.062 4.340 -0.013 0.000 0.204 283 Q C 1.830 177.831 176.000 0.002 0.000 0.986 283 Q CA 2.089 57.895 55.803 0.004 0.000 0.843 283 Q CB -0.984 27.757 28.738 0.006 0.000 0.904 283 Q HN 0.381 nan 8.270 nan 0.000 0.420 284 E N -0.267 119.937 120.200 0.005 0.000 2.114 284 E HA -0.163 4.178 4.350 -0.013 0.000 0.199 284 E C 1.860 178.461 176.600 0.001 0.000 1.008 284 E CA 1.509 57.912 56.400 0.005 0.000 0.810 284 E CB -0.202 29.504 29.700 0.010 0.000 0.739 284 E HN 0.577 nan 8.360 nan 0.000 0.456 285 L N -0.457 120.765 121.223 -0.003 0.000 2.240 285 L HA -0.016 4.316 4.340 -0.013 0.000 0.211 285 L C 2.401 179.263 176.870 -0.012 0.000 1.106 285 L CA 1.883 56.718 54.840 -0.010 0.000 0.793 285 L CB -0.273 41.776 42.059 -0.016 0.000 0.927 285 L HN 0.069 nan 8.230 nan 0.000 0.446 286 R N -0.675 119.819 120.500 -0.010 0.000 2.062 286 R HA -0.027 4.305 4.340 -0.013 0.000 0.226 286 R C 2.016 178.311 176.300 -0.008 0.000 1.125 286 R CA 1.437 57.530 56.100 -0.011 0.000 0.966 286 R CB -1.589 28.705 30.300 -0.010 0.000 0.861 286 R HN 0.495 nan 8.270 nan 0.000 0.433 287 E N -0.861 119.337 120.200 -0.005 0.000 2.208 287 E HA 0.328 4.670 4.350 -0.013 0.000 0.193 287 E C 0.633 177.232 176.600 -0.002 0.000 0.988 287 E CA 0.703 57.101 56.400 -0.003 0.000 0.828 287 E CB 0.546 30.246 29.700 -0.000 0.000 0.763 287 E HN 0.942 nan 8.360 nan 0.000 0.478 288 A N 0.228 123.047 122.820 -0.002 0.000 2.881 288 A HA 0.339 4.651 4.320 -0.013 0.000 0.265 288 A C -2.316 175.268 177.584 -0.002 0.000 1.297 288 A CA -0.706 51.331 52.037 -0.001 0.000 0.989 288 A CB 0.512 19.514 19.000 0.003 0.000 1.421 288 A HN 0.097 nan 8.150 nan 0.000 0.688 289 P HA 0.106 nan 4.420 nan 0.000 0.242 289 P C 0.856 178.151 177.300 -0.007 0.000 1.197 289 P CA 1.568 64.663 63.100 -0.009 0.000 0.765 289 P CB 0.282 31.973 31.700 -0.015 0.000 0.936 290 E N 0.328 120.527 120.200 -0.003 0.000 2.452 290 E HA 0.096 4.438 4.350 -0.013 0.000 0.197 290 E C 2.091 178.694 176.600 0.005 0.000 1.022 290 E CA 0.949 57.349 56.400 -0.000 0.000 0.890 290 E CB -1.046 28.654 29.700 0.000 0.000 0.918 290 E HN 0.368 nan 8.360 nan 0.000 0.496 291 K N -0.007 120.397 120.400 0.007 0.000 2.283 291 K HA 0.077 4.389 4.320 -0.013 0.000 0.202 291 K C 1.671 178.281 176.600 0.016 0.000 1.048 291 K CA 0.852 57.147 56.287 0.014 0.000 0.948 291 K CB -0.605 31.904 32.500 0.015 0.000 0.742 291 K HN 0.436 nan 8.250 nan 0.000 0.458 292 R N -2.192 118.313 120.500 0.008 0.000 3.641 292 R HA -0.200 4.132 4.340 -0.013 0.000 0.286 292 R C 1.751 178.058 176.300 0.013 0.000 1.153 292 R CA 1.156 57.259 56.100 0.004 0.000 0.775 292 R CB -3.236 27.066 30.300 0.004 0.000 1.215 292 R HN 1.229 nan 8.270 nan 0.000 0.474 293 A N 0.275 123.104 122.820 0.015 0.000 1.848 293 A HA -0.049 4.263 4.320 -0.013 0.000 0.217 293 A C 2.507 180.105 177.584 0.023 0.000 1.220 293 A CA 2.890 54.941 52.037 0.023 0.000 0.645 293 A CB -1.399 17.613 19.000 0.019 0.000 0.842 293 A HN 1.572 nan 8.150 nan 0.000 0.451 294 A N -1.307 121.522 122.820 0.015 0.000 1.883 294 A HA -0.408 3.904 4.320 -0.013 0.000 0.222 294 A C 2.061 179.657 177.584 0.021 0.000 1.339 294 A CA 2.864 54.911 52.037 0.016 0.000 0.692 294 A CB -1.167 17.833 19.000 0.000 0.000 0.845 294 A HN 0.654 nan 8.150 nan 0.000 0.467 295 Q N -1.165 118.640 119.800 0.009 0.000 2.152 295 Q HA -0.161 4.171 4.340 -0.013 0.000 0.206 295 Q C 2.376 178.371 176.000 -0.008 0.000 0.985 295 Q CA 2.341 58.145 55.803 0.002 0.000 0.863 295 Q CB -0.269 28.453 28.738 -0.026 0.000 0.904 295 Q HN 0.557 nan 8.270 nan 0.000 0.422 296 K N -0.704 119.702 120.400 0.010 0.000 2.057 296 K HA -0.101 4.211 4.320 -0.013 0.000 0.207 296 K C 2.343 178.980 176.600 0.063 0.000 1.049 296 K CA 1.620 57.929 56.287 0.038 0.000 0.931 296 K CB -0.913 31.633 32.500 0.075 0.000 0.714 296 K HN 0.471 nan 8.250 nan 0.000 0.440 297 T N 1.517 116.106 114.554 0.057 0.000 2.674 297 T HA -0.119 4.223 4.350 -0.013 0.000 0.265 297 T C 1.764 176.490 174.700 0.044 0.000 1.039 297 T CA 1.506 63.645 62.100 0.064 0.000 1.150 297 T CB -0.432 68.470 68.868 0.055 0.000 0.864 297 T HN 0.186 nan 8.240 nan 0.000 0.427 298 L N 1.946 123.181 121.223 0.020 0.000 1.956 298 L HA -0.095 4.236 4.340 -0.013 0.000 0.216 298 L C 2.679 179.475 176.870 -0.122 0.000 1.073 298 L CA 2.384 57.205 54.840 -0.032 0.000 0.762 298 L CB -1.362 40.719 42.059 0.037 0.000 0.889 298 L HN 0.246 nan 8.230 nan 0.000 0.433 299 A N -0.986 121.790 122.820 -0.073 0.000 1.927 299 A HA -0.298 4.014 4.320 -0.013 0.000 0.220 299 A C 2.190 179.819 177.584 0.075 0.000 1.185 299 A CA 2.230 54.208 52.037 -0.098 0.000 0.639 299 A CB -0.844 17.930 19.000 -0.377 0.000 0.820 299 A HN 0.709 nan 8.150 nan 0.000 0.451 300 E N -0.854 119.438 120.200 0.154 0.000 2.072 300 E HA -0.157 4.185 4.350 -0.013 0.000 0.191 300 E C 2.126 178.824 176.600 0.163 0.000 0.985 300 E CA 1.008 57.556 56.400 0.247 0.000 0.801 300 E CB -0.095 29.727 29.700 0.203 0.000 0.750 300 E HN 0.541 nan 8.360 nan 0.000 0.452 301 E N 0.399 120.652 120.200 0.089 0.000 2.017 301 E HA -0.148 4.194 4.350 -0.013 0.000 0.193 301 E C 2.333 178.976 176.600 0.071 0.000 0.997 301 E CA 0.935 57.385 56.400 0.084 0.000 0.804 301 E CB -0.391 29.353 29.700 0.074 0.000 0.757 301 E HN 0.121 nan 8.360 nan 0.000 0.448 302 V N 1.448 121.325 119.914 -0.062 0.000 2.594 302 V HA -0.194 3.918 4.120 -0.013 0.000 0.253 302 V C 2.283 178.496 176.094 0.197 0.000 1.069 302 V CA 1.966 64.222 62.300 -0.075 0.000 1.082 302 V CB -0.897 30.506 31.823 -0.701 0.000 0.680 302 V HN 0.250 nan 8.190 nan 0.000 0.469 303 T N -0.250 114.471 114.554 0.277 0.000 2.812 303 T HA -0.118 4.223 4.350 -0.013 0.000 0.264 303 T C 1.906 176.750 174.700 0.240 0.000 1.042 303 T CA 1.181 63.541 62.100 0.434 0.000 1.140 303 T CB -0.136 69.081 68.868 0.582 0.000 0.870 303 T HN 0.511 nan 8.240 nan 0.000 0.445 304 K N 1.104 121.617 120.400 0.189 0.000 2.002 304 K HA 0.014 4.326 4.320 -0.013 0.000 0.209 304 K C 2.281 178.923 176.600 0.070 0.000 1.048 304 K CA 1.083 57.443 56.287 0.120 0.000 0.930 304 K CB -0.561 32.000 32.500 0.101 0.000 0.714 304 K HN 0.232 nan 8.250 nan 0.000 0.438 305 L N 0.906 122.184 121.223 0.091 0.000 2.013 305 L HA -0.248 4.084 4.340 -0.013 0.000 0.212 305 L C 2.463 179.319 176.870 -0.023 0.000 1.073 305 L CA 1.237 56.123 54.840 0.077 0.000 0.753 305 L CB -0.559 41.634 42.059 0.223 0.000 0.890 305 L HN 0.022 nan 8.230 nan 0.000 0.432 306 V N -1.519 118.379 119.914 -0.026 0.000 2.346 306 V HA -0.212 3.900 4.120 -0.013 0.000 0.244 306 V C 2.012 177.824 176.094 -0.470 0.000 1.037 306 V CA 1.566 63.704 62.300 -0.270 0.000 1.029 306 V CB -0.559 31.009 31.823 -0.425 0.000 0.663 306 V HN 0.473 nan 8.190 nan 0.000 0.454 307 H N -0.594 118.413 119.070 -0.105 0.000 2.874 307 H HA 0.457 5.004 4.556 -0.014 0.000 0.264 307 H C 1.126 176.427 175.328 -0.045 0.000 1.007 307 H CA 0.875 56.870 56.048 -0.088 0.000 1.207 307 H CB 0.837 30.550 29.762 -0.083 0.000 1.487 307 H HN 0.493 nan 8.280 nan 0.000 0.505 308 G N 1.394 110.232 108.800 0.064 0.000 2.699 308 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.686 308 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.686 308 G C 0.457 175.398 174.900 0.068 0.000 1.301 308 G CA -0.165 44.960 45.100 0.041 0.000 0.816 308 G HN 0.293 nan 8.290 nan 0.000 0.595 309 E N 0.131 120.360 120.200 0.049 0.000 2.208 309 E HA -0.007 4.335 4.350 -0.013 0.000 0.193 309 E C 2.434 179.063 176.600 0.048 0.000 0.988 309 E CA 1.251 57.684 56.400 0.054 0.000 0.828 309 E CB -0.003 29.722 29.700 0.041 0.000 0.763 309 E HN 0.478 nan 8.360 nan 0.000 0.478 310 E N 0.843 121.066 120.200 0.039 0.000 2.058 310 E HA -0.222 4.120 4.350 -0.013 0.000 0.194 310 E C 2.125 178.748 176.600 0.039 0.000 0.997 310 E CA 0.983 57.402 56.400 0.032 0.000 0.801 310 E CB -0.555 29.160 29.700 0.024 0.000 0.746 310 E HN 0.521 nan 8.360 nan 0.000 0.450 311 A N 0.728 123.579 122.820 0.052 0.000 1.877 311 A HA -0.089 4.223 4.320 -0.013 0.000 0.216 311 A C 2.284 179.917 177.584 0.081 0.000 1.186 311 A CA 1.752 53.824 52.037 0.059 0.000 0.620 311 A CB -0.647 18.399 19.000 0.077 0.000 0.822 311 A HN 0.371 nan 8.150 nan 0.000 0.443 312 L N 0.142 121.425 121.223 0.099 0.000 2.042 312 L HA -0.139 4.193 4.340 -0.013 0.000 0.210 312 L C 2.746 179.620 176.870 0.006 0.000 1.076 312 L CA 2.952 57.845 54.840 0.090 0.000 0.749 312 L CB -1.226 40.904 42.059 0.118 0.000 0.893 312 L HN 0.473 nan 8.230 nan 0.000 0.432 313 R N -0.697 119.814 120.500 0.019 0.000 2.122 313 R HA -0.243 4.089 4.340 -0.013 0.000 0.236 313 R C 2.104 178.388 176.300 -0.027 0.000 1.129 313 R CA 2.597 58.693 56.100 -0.006 0.000 0.925 313 R CB -2.079 28.223 30.300 0.004 0.000 0.850 313 R HN 0.636 nan 8.270 nan 0.000 0.431 314 Q N -0.602 119.204 119.800 0.011 0.000 2.045 314 Q HA -0.091 4.241 4.340 -0.013 0.000 0.206 314 Q C 2.839 178.889 176.000 0.083 0.000 0.991 314 Q CA 1.756 57.593 55.803 0.056 0.000 0.851 314 Q CB -1.103 27.700 28.738 0.108 0.000 0.911 314 Q HN 0.943 nan 8.270 nan 0.000 0.418 315 A N 0.310 123.175 122.820 0.075 0.000 1.883 315 A HA -0.162 4.150 4.320 -0.013 0.000 0.217 315 A C 2.178 179.719 177.584 -0.072 0.000 1.186 315 A CA 1.833 53.943 52.037 0.122 0.000 0.624 315 A CB -0.711 18.352 19.000 0.106 0.000 0.822 315 A HN 0.541 nan 8.150 nan 0.000 0.444 316 I N -0.594 119.810 120.570 -0.277 0.000 2.423 316 I HA -0.321 3.841 4.170 -0.013 0.000 0.254 316 I C 3.179 179.225 176.117 -0.118 0.000 1.151 316 I CA 1.356 62.486 61.300 -0.283 0.000 1.421 316 I CB -0.307 37.574 38.000 -0.198 0.000 1.079 316 I HN 0.513 nan 8.210 nan 0.000 0.431 317 R N 0.196 120.620 120.500 -0.126 0.000 2.056 317 R HA -0.160 4.172 4.340 -0.013 0.000 0.227 317 R C 1.911 178.016 176.300 -0.325 0.000 1.149 317 R CA 1.770 57.725 56.100 -0.242 0.000 0.937 317 R CB -1.881 28.209 30.300 -0.350 0.000 0.835 317 R HN 0.346 nan 8.270 nan 0.000 0.430 318 Y N 0.964 121.182 120.300 -0.136 0.000 2.571 318 Y HA 0.385 4.927 4.550 -0.013 0.000 0.294 318 Y C 1.856 177.580 175.900 -0.293 0.000 1.141 318 Y CA -0.187 57.760 58.100 -0.255 0.000 1.308 318 Y CB -0.626 37.567 38.460 -0.445 0.000 1.002 318 Y HN 0.602 nan 8.280 nan 0.000 0.551 319 A N 0.000 122.862 122.820 0.070 0.000 2.254 319 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 319 A CA 0.000 52.335 52.037 0.497 0.000 0.836 319 A CB 0.000 19.428 19.000 0.714 0.000 0.831 319 A HN 0.000 nan 8.150 nan 0.000 0.486