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 1tyb_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDLLAELQWR GLVNQTTDED GLRKLLNEER VTLYCGFDPT ADSLHIGHLA DATA SEQUENCE GILTMRRFQQ 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 ALRQAIRIS 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 0.145 120.529 120.400 -0.027 0.000 2.216 2 D HA 0.157 5.110 4.640 0.521 0.000 0.208 2 D C 1.778 178.048 176.300 -0.049 0.000 0.960 2 D CA 1.640 55.618 54.000 -0.036 0.000 0.861 2 D CB 0.416 41.194 40.800 -0.036 0.000 0.985 2 D HN 0.468 nan 8.370 nan 0.000 0.493 3 L N 0.369 121.557 121.223 -0.058 0.000 1.970 3 L HA -0.095 4.558 4.340 0.521 0.000 0.212 3 L C 2.035 178.816 176.870 -0.148 0.000 1.071 3 L CA 1.592 56.361 54.840 -0.118 0.000 0.751 3 L CB -1.030 40.937 42.059 -0.154 0.000 0.889 3 L HN 0.168 nan 8.230 nan 0.000 0.432 4 L N -0.187 120.960 121.223 -0.128 0.000 2.079 4 L HA -0.148 4.505 4.340 0.521 0.000 0.210 4 L C 2.460 179.298 176.870 -0.053 0.000 1.081 4 L CA 2.044 56.825 54.840 -0.099 0.000 0.752 4 L CB -0.980 41.039 42.059 -0.066 0.000 0.896 4 L HN 0.390 nan 8.230 nan 0.000 0.433 5 A N -1.285 121.516 122.820 -0.033 0.000 1.929 5 A HA -0.215 4.417 4.320 0.521 0.000 0.216 5 A C 2.307 179.916 177.584 0.041 0.000 1.176 5 A CA 1.502 53.540 52.037 0.001 0.000 0.628 5 A CB -0.553 18.441 19.000 -0.009 0.000 0.816 5 A HN 0.570 nan 8.150 nan 0.000 0.444 6 E N 0.130 120.338 120.200 0.013 0.000 2.047 6 E HA -0.154 4.509 4.350 0.521 0.000 0.191 6 E C 1.909 178.564 176.600 0.092 0.000 0.987 6 E CA 1.143 57.585 56.400 0.070 0.000 0.799 6 E CB -0.238 29.467 29.700 0.009 0.000 0.752 6 E HN 0.618 nan 8.360 nan 0.000 0.449 7 L N 0.456 121.662 121.223 -0.028 0.000 2.079 7 L HA -0.225 4.428 4.340 0.521 0.000 0.210 7 L C 2.800 179.639 176.870 -0.052 0.000 1.081 7 L CA 1.303 56.096 54.840 -0.078 0.000 0.752 7 L CB -0.467 41.507 42.059 -0.141 0.000 0.896 7 L HN 0.217 nan 8.230 nan 0.000 0.433 8 Q N -0.527 119.269 119.800 -0.006 0.000 2.020 8 Q HA -0.255 4.398 4.340 0.521 0.000 0.202 8 Q C 1.979 178.002 176.000 0.038 0.000 0.982 8 Q CA 2.226 58.031 55.803 0.003 0.000 0.838 8 Q CB -0.377 28.375 28.738 0.023 0.000 0.899 8 Q HN 0.501 nan 8.270 nan 0.000 0.423 9 W N 1.012 122.279 121.300 -0.056 0.000 2.321 9 W HA -0.204 4.768 4.660 0.521 0.000 0.306 9 W C 1.692 178.196 176.519 -0.024 0.000 1.217 9 W CA 1.732 59.055 57.345 -0.037 0.000 1.257 9 W CB -0.071 29.366 29.460 -0.038 0.000 1.145 9 W HN 0.010 nan 8.180 nan 0.000 0.509 10 R N -0.307 120.092 120.500 -0.169 0.000 2.189 10 R HA 0.056 4.708 4.340 0.521 0.000 0.223 10 R C 1.551 177.717 176.300 -0.223 0.000 1.092 10 R CA 1.139 57.037 56.100 -0.336 0.000 0.989 10 R CB -0.742 29.476 30.300 -0.137 0.000 0.876 10 R HN 0.339 nan 8.270 nan 0.000 0.457 11 G N 0.721 109.398 108.800 -0.205 0.000 2.165 11 G HA2 -0.211 4.062 3.960 0.521 0.000 0.226 11 G HA3 -0.211 4.062 3.960 0.521 0.000 0.226 11 G C 0.303 174.911 174.900 -0.486 0.000 1.035 11 G CA -0.270 44.718 45.100 -0.185 0.000 0.744 11 G HN 0.262 nan 8.290 nan 0.000 0.501 12 L N -0.395 120.580 121.223 -0.412 0.000 2.667 12 L HA 0.312 4.965 4.340 0.521 0.000 0.232 12 L C 0.424 177.155 176.870 -0.231 0.000 1.138 12 L CA 0.000 54.584 54.840 -0.428 0.000 0.921 12 L CB 0.831 42.666 42.059 -0.372 0.000 1.180 12 L HN 0.136 nan 8.230 nan 0.000 0.487 13 V N -0.115 119.697 119.914 -0.170 0.000 2.326 13 V HA 0.201 4.633 4.120 0.521 0.000 0.281 13 V C 0.390 176.424 176.094 -0.102 0.000 1.015 13 V CA -0.416 61.828 62.300 -0.093 0.000 0.823 13 V CB 1.453 33.242 31.823 -0.057 0.000 1.009 13 V HN 0.123 nan 8.190 nan 0.000 0.436 14 N N 4.016 122.656 118.700 -0.099 0.000 2.322 14 N HA 0.094 5.146 4.740 0.521 0.000 0.186 14 N C 0.500 175.917 175.510 -0.154 0.000 1.037 14 N CA 1.154 54.130 53.050 -0.122 0.000 0.869 14 N CB 0.458 38.873 38.487 -0.120 0.000 1.036 14 N HN 0.775 nan 8.380 nan 0.000 0.439 15 Q N -1.429 118.275 119.800 -0.160 0.000 2.456 15 Q HA 0.466 5.119 4.340 0.521 0.000 0.283 15 Q C -1.608 174.407 176.000 0.025 0.000 1.084 15 Q CA -0.729 54.926 55.803 -0.247 0.000 0.801 15 Q CB 2.561 30.813 28.738 -0.810 0.000 1.434 15 Q HN 0.038 nan 8.270 nan 0.000 0.419 16 T N -0.549 114.072 114.554 0.111 0.000 2.993 16 T HA 0.226 4.889 4.350 0.521 0.000 0.312 16 T C 0.788 175.741 174.700 0.421 0.000 1.115 16 T CA -0.062 62.210 62.100 0.287 0.000 1.027 16 T CB 1.267 70.221 68.868 0.143 0.000 1.116 16 T HN 0.779 nan 8.240 nan 0.000 0.464 17 T N 1.052 115.904 114.554 0.496 0.000 2.788 17 T HA 0.020 4.682 4.350 0.521 0.000 0.268 17 T C 0.482 175.380 174.700 0.329 0.000 1.044 17 T CA 1.461 63.818 62.100 0.428 0.000 1.139 17 T CB -0.123 68.887 68.868 0.238 0.000 0.867 17 T HN 0.598 nan 8.240 nan 0.000 0.454 18 D N -0.240 120.363 120.400 0.338 0.000 2.312 18 D HA 0.168 5.121 4.640 0.521 0.000 0.229 18 D C 0.388 176.777 176.300 0.148 0.000 1.337 18 D CA -0.479 53.681 54.000 0.267 0.000 0.964 18 D CB 0.974 41.984 40.800 0.351 0.000 1.456 18 D HN 0.174 nan 8.370 nan 0.000 0.547 19 E N 2.344 122.594 120.200 0.083 0.000 2.051 19 E HA -0.218 4.444 4.350 0.521 0.000 0.192 19 E C 1.469 178.043 176.600 -0.042 0.000 0.991 19 E CA 1.982 58.386 56.400 0.008 0.000 0.799 19 E CB 0.209 29.920 29.700 0.018 0.000 0.748 19 E HN 0.672 nan 8.360 nan 0.000 0.449 20 D N -0.481 119.915 120.400 -0.006 0.000 2.144 20 D HA -0.066 4.886 4.640 0.521 0.000 0.200 20 D C 1.987 178.264 176.300 -0.039 0.000 0.978 20 D CA 1.243 55.235 54.000 -0.014 0.000 0.833 20 D CB -1.054 39.755 40.800 0.015 0.000 0.961 20 D HN 0.358 nan 8.370 nan 0.000 0.470 21 G N 0.011 108.805 108.800 -0.009 0.000 2.402 21 G HA2 0.039 4.312 3.960 0.521 0.000 0.216 21 G HA3 0.039 4.312 3.960 0.521 0.000 0.216 21 G C 1.699 176.335 174.900 -0.439 0.000 1.162 21 G CA 1.153 46.263 45.100 0.016 0.000 0.777 21 G HN 0.515 nan 8.290 nan 0.000 0.539 22 L N 0.678 121.406 121.223 -0.825 0.000 2.109 22 L HA 0.188 4.841 4.340 0.521 0.000 0.207 22 L C 2.702 179.323 176.870 -0.414 0.000 1.086 22 L CA 1.953 56.169 54.840 -1.041 0.000 0.760 22 L CB -0.506 41.057 42.059 -0.826 0.000 0.910 22 L HN 0.285 nan 8.230 nan 0.000 0.437 23 R N -0.035 120.324 120.500 -0.234 0.000 2.081 23 R HA -0.235 4.418 4.340 0.521 0.000 0.235 23 R C 2.364 178.615 176.300 -0.082 0.000 1.131 23 R CA 1.858 57.889 56.100 -0.115 0.000 0.960 23 R CB -0.326 29.931 30.300 -0.071 0.000 0.856 23 R HN 0.429 nan 8.270 nan 0.000 0.436 24 K N 0.519 120.870 120.400 -0.081 0.000 1.977 24 K HA -0.224 4.408 4.320 0.521 0.000 0.218 24 K C 2.129 178.720 176.600 -0.016 0.000 1.051 24 K CA 1.982 58.250 56.287 -0.031 0.000 0.953 24 K CB -0.465 32.028 32.500 -0.012 0.000 0.727 24 K HN 0.222 nan 8.250 nan 0.000 0.445 25 L N 1.389 122.591 121.223 -0.036 0.000 2.043 25 L HA -0.171 4.482 4.340 0.521 0.000 0.212 25 L C 2.083 178.974 176.870 0.034 0.000 1.075 25 L CA 1.627 56.477 54.840 0.017 0.000 0.752 25 L CB -0.392 41.682 42.059 0.025 0.000 0.891 25 L HN 0.357 nan 8.230 nan 0.000 0.432 26 L N -0.517 120.696 121.223 -0.017 0.000 2.046 26 L HA -0.247 4.406 4.340 0.521 0.000 0.208 26 L C 2.246 179.218 176.870 0.169 0.000 1.077 26 L CA 2.015 56.875 54.840 0.034 0.000 0.747 26 L CB -0.698 41.336 42.059 -0.042 0.000 0.896 26 L HN 0.476 nan 8.230 nan 0.000 0.432 27 N N -0.768 117.980 118.700 0.080 0.000 2.331 27 N HA -0.144 4.908 4.740 0.521 0.000 0.180 27 N C 1.472 177.021 175.510 0.065 0.000 1.019 27 N CA 0.740 53.830 53.050 0.066 0.000 0.881 27 N CB 0.151 38.655 38.487 0.028 0.000 0.972 27 N HN 0.442 nan 8.380 nan 0.000 0.435 28 E N 0.212 120.453 120.200 0.067 0.000 2.307 28 E HA 0.106 4.768 4.350 0.521 0.000 0.195 28 E C 0.004 176.648 176.600 0.073 0.000 0.975 28 E CA 0.522 56.957 56.400 0.059 0.000 0.878 28 E CB 0.542 30.272 29.700 0.051 0.000 0.845 28 E HN 0.291 nan 8.360 nan 0.000 0.488 29 E N -1.166 119.100 120.200 0.110 0.000 2.433 29 E HA 0.499 5.162 4.350 0.521 0.000 0.273 29 E C -0.671 176.048 176.600 0.199 0.000 0.950 29 E CA -0.629 55.843 56.400 0.120 0.000 0.796 29 E CB 1.469 31.234 29.700 0.108 0.000 1.330 29 E HN -0.047 nan 8.360 nan 0.000 0.455 30 R N 0.780 121.371 120.500 0.151 0.000 2.242 30 R HA 0.409 5.062 4.340 0.521 0.000 0.334 30 R C -0.378 176.083 176.300 0.268 0.000 1.071 30 R CA -0.331 55.887 56.100 0.197 0.000 0.922 30 R CB -0.436 29.905 30.300 0.069 0.000 1.023 30 R HN 0.261 nan 8.270 nan 0.000 0.458 31 V N 2.445 122.649 119.914 0.484 0.000 2.509 31 V HA 0.366 4.799 4.120 0.521 0.000 0.284 31 V C 0.671 176.868 176.094 0.173 0.000 1.047 31 V CA -0.526 61.899 62.300 0.208 0.000 0.952 31 V CB 1.947 33.767 31.823 -0.005 0.000 0.988 31 V HN 0.874 nan 8.190 nan 0.000 0.469 32 T N 7.040 121.658 114.554 0.107 0.000 2.733 32 T HA 0.609 5.272 4.350 0.521 0.000 0.294 32 T C -0.264 174.478 174.700 0.070 0.000 0.956 32 T CA -0.139 62.011 62.100 0.083 0.000 0.987 32 T CB 0.281 69.184 68.868 0.058 0.000 0.920 32 T HN 0.610 nan 8.240 nan 0.000 0.470 33 L N 2.169 123.410 121.223 0.029 0.000 2.309 33 L HA 0.996 5.648 4.340 0.521 0.000 0.261 33 L C -1.037 175.865 176.870 0.053 0.000 1.021 33 L CA -1.505 53.309 54.840 -0.044 0.000 0.823 33 L CB 1.754 43.628 42.059 -0.307 0.000 1.366 33 L HN 0.623 nan 8.230 nan 0.000 0.423 34 Y N -0.070 120.131 120.300 -0.165 0.000 2.615 34 Y HA 0.797 5.658 4.550 0.518 0.000 0.341 34 Y C -1.435 174.367 175.900 -0.164 0.000 1.089 34 Y CA -1.527 56.508 58.100 -0.108 0.000 1.049 34 Y CB 1.503 39.928 38.460 -0.059 0.000 1.296 34 Y HN 1.010 nan 8.280 nan 0.000 0.470 35 C N 2.335 121.539 119.300 -0.159 0.000 2.686 35 C HA 0.915 5.688 4.460 0.521 0.000 0.318 35 C C 0.189 174.987 174.990 -0.321 0.000 1.160 35 C CA 0.098 58.854 59.018 -0.437 0.000 1.396 35 C CB 0.740 28.276 27.740 -0.339 0.000 1.924 35 C HN 1.323 nan 8.230 nan 0.000 0.471 36 G N 3.362 111.887 108.800 -0.458 0.000 2.371 36 G HA2 0.745 5.018 3.960 0.521 0.000 0.326 36 G HA3 0.745 5.018 3.960 0.521 0.000 0.326 36 G C -1.380 173.256 174.900 -0.439 0.000 1.127 36 G CA -0.170 44.834 45.100 -0.160 0.000 0.885 36 G HN 0.587 nan 8.290 nan 0.000 0.477 37 F N 0.664 120.691 119.950 0.129 0.000 2.536 37 F HA 0.329 5.170 4.527 0.523 0.000 0.322 37 F C -0.538 175.324 175.800 0.103 0.000 1.144 37 F CA -1.097 56.957 58.000 0.092 0.000 0.924 37 F CB 2.490 41.496 39.000 0.010 0.000 1.181 37 F HN 0.199 nan 8.300 nan 0.000 0.438 38 D N 4.277 124.842 120.400 0.275 0.000 2.198 38 D HA 0.340 5.292 4.640 0.521 0.000 0.245 38 D C -2.495 173.939 176.300 0.224 0.000 1.079 38 D CA -1.853 52.291 54.000 0.240 0.000 0.854 38 D CB 1.620 42.560 40.800 0.233 0.000 1.148 38 D HN 0.124 nan 8.370 nan 0.000 0.456 39 P HA 0.142 nan 4.420 nan 0.000 0.277 39 P C 0.402 177.912 177.300 0.349 0.000 1.354 39 P CA -0.197 63.064 63.100 0.267 0.000 0.891 39 P CB 0.303 32.214 31.700 0.351 0.000 1.058 40 T N -0.036 114.619 114.554 0.168 0.000 3.040 40 T HA 0.643 5.306 4.350 0.521 0.000 0.266 40 T C 0.403 174.935 174.700 -0.280 0.000 1.005 40 T CA -0.086 62.094 62.100 0.134 0.000 0.906 40 T CB 0.214 69.179 68.868 0.163 0.000 1.082 40 T HN 0.375 nan 8.240 nan 0.000 0.531 41 A N 1.615 123.976 122.820 -0.766 0.000 2.511 41 A HA 0.560 5.193 4.320 0.521 0.000 0.293 41 A C -0.560 176.109 177.584 -1.526 0.000 1.098 41 A CA -0.056 51.206 52.037 -1.293 0.000 0.643 41 A CB 0.271 19.025 19.000 -0.409 0.000 1.302 41 A HN 0.142 nan 8.150 nan 0.000 0.446 42 D N 0.032 119.616 120.400 -1.360 0.000 2.328 42 D HA 0.266 5.219 4.640 0.521 0.000 0.226 42 D C 0.262 176.352 176.300 -0.349 0.000 1.066 42 D CA 0.907 54.452 54.000 -0.758 0.000 0.861 42 D CB 0.448 41.041 40.800 -0.345 0.000 0.912 42 D HN 0.531 nan 8.370 nan 0.000 0.521 43 S N -0.761 114.754 115.700 -0.309 0.000 2.537 43 S HA 0.421 5.203 4.470 0.521 0.000 0.271 43 S C -0.752 173.971 174.600 0.205 0.000 1.148 43 S CA -0.893 57.273 58.200 -0.056 0.000 0.868 43 S CB 0.795 63.938 63.200 -0.094 0.000 1.115 43 S HN 0.123 nan 8.310 nan 0.000 0.461 44 L N 3.326 124.621 121.223 0.120 0.000 2.475 44 L HA 0.496 5.148 4.340 0.521 0.000 0.250 44 L C 0.389 177.488 176.870 0.382 0.000 1.224 44 L CA -0.201 54.644 54.840 0.007 0.000 0.821 44 L CB 0.402 42.324 42.059 -0.228 0.000 1.141 44 L HN 0.967 nan 8.230 nan 0.000 0.494 45 H N -2.083 117.278 119.070 0.485 0.000 2.959 45 H HA 0.300 5.168 4.556 0.520 0.000 0.296 45 H C 0.446 175.870 175.328 0.160 0.000 1.421 45 H CA -0.785 55.347 56.048 0.140 0.000 1.206 45 H CB 0.376 29.890 29.762 -0.413 0.000 1.891 45 H HN 0.450 nan 8.280 nan 0.000 0.573 46 I N -1.843 118.865 120.570 0.229 0.000 2.916 46 I HA 0.142 4.624 4.170 0.521 0.000 0.267 46 I C 1.758 178.081 176.117 0.344 0.000 1.263 46 I CA 1.318 62.759 61.300 0.235 0.000 1.471 46 I CB -0.492 37.477 38.000 -0.051 0.000 1.089 46 I HN 0.683 nan 8.210 nan 0.000 0.468 47 G N 0.701 109.670 108.800 0.282 0.000 2.443 47 G HA2 -0.139 4.134 3.960 0.521 0.000 0.219 47 G HA3 -0.139 4.134 3.960 0.521 0.000 0.219 47 G C 1.427 176.286 174.900 -0.068 0.000 1.131 47 G CA 0.500 45.690 45.100 0.149 0.000 0.775 47 G HN 0.569 nan 8.290 nan 0.000 0.547 48 H N -0.306 118.774 119.070 0.017 0.000 2.563 48 H HA 0.243 5.111 4.556 0.520 0.000 0.264 48 H C 2.415 177.814 175.328 0.118 0.000 0.957 48 H CA -0.113 55.983 56.048 0.079 0.000 1.173 48 H CB 0.311 30.082 29.762 0.016 0.000 1.420 48 H HN 0.264 nan 8.280 nan 0.000 0.551 49 L N 0.610 121.981 121.223 0.248 0.000 2.083 49 L HA -0.145 4.507 4.340 0.521 0.000 0.209 49 L C 2.829 179.825 176.870 0.211 0.000 1.083 49 L CA 0.883 55.846 54.840 0.204 0.000 0.752 49 L CB -0.389 41.893 42.059 0.372 0.000 0.899 49 L HN 0.222 nan 8.230 nan 0.000 0.433 50 A N 0.398 123.345 122.820 0.211 0.000 1.873 50 A HA -0.223 4.410 4.320 0.521 0.000 0.218 50 A C 2.369 179.964 177.584 0.018 0.000 1.193 50 A CA 2.118 54.157 52.037 0.004 0.000 0.629 50 A CB -1.407 17.553 19.000 -0.066 0.000 0.826 50 A HN 0.456 nan 8.150 nan 0.000 0.447 51 G N -0.521 108.332 108.800 0.088 0.000 2.408 51 G HA2 -0.116 4.156 3.960 0.521 0.000 0.217 51 G HA3 -0.116 4.156 3.960 0.521 0.000 0.217 51 G C 1.519 176.546 174.900 0.212 0.000 1.150 51 G CA 1.070 46.237 45.100 0.113 0.000 0.776 51 G HN 0.502 nan 8.290 nan 0.000 0.542 52 I N 0.186 120.886 120.570 0.217 0.000 2.233 52 I HA -0.052 4.430 4.170 0.521 0.000 0.243 52 I C 2.649 178.830 176.117 0.107 0.000 1.093 52 I CA 0.641 62.000 61.300 0.099 0.000 1.380 52 I CB -0.230 37.600 38.000 -0.283 0.000 1.067 52 I HN 0.099 nan 8.210 nan 0.000 0.413 53 L N 0.141 121.427 121.223 0.106 0.000 2.093 53 L HA -0.148 4.504 4.340 0.521 0.000 0.208 53 L C 2.637 179.640 176.870 0.221 0.000 1.085 53 L CA 1.381 56.364 54.840 0.238 0.000 0.755 53 L CB -0.990 41.196 42.059 0.210 0.000 0.904 53 L HN 0.278 nan 8.230 nan 0.000 0.435 54 T N -0.310 114.321 114.554 0.128 0.000 2.746 54 T HA -0.194 4.468 4.350 0.521 0.000 0.267 54 T C 1.984 176.879 174.700 0.326 0.000 1.039 54 T CA 1.283 63.477 62.100 0.157 0.000 1.142 54 T CB -0.144 68.787 68.868 0.106 0.000 0.866 54 T HN 0.216 nan 8.240 nan 0.000 0.444 55 M N 0.505 120.270 119.600 0.275 0.000 2.108 55 M HA -0.100 4.692 4.480 0.521 0.000 0.261 55 M C 2.612 179.094 176.300 0.304 0.000 1.066 55 M CA 1.455 56.917 55.300 0.270 0.000 1.107 55 M CB -0.406 32.315 32.600 0.201 0.000 1.356 55 M HN 0.132 nan 8.290 nan 0.000 0.406 56 R N 0.407 121.088 120.500 0.302 0.000 2.081 56 R HA -0.139 4.513 4.340 0.521 0.000 0.235 56 R C 2.179 178.683 176.300 0.340 0.000 1.131 56 R CA 1.501 57.778 56.100 0.295 0.000 0.960 56 R CB -0.023 30.485 30.300 0.347 0.000 0.856 56 R HN 0.346 nan 8.270 nan 0.000 0.436 57 R N -0.744 120.002 120.500 0.410 0.000 2.073 57 R HA -0.126 4.526 4.340 0.521 0.000 0.234 57 R C 2.239 178.654 176.300 0.192 0.000 1.134 57 R CA 1.672 57.956 56.100 0.307 0.000 0.952 57 R CB -0.453 29.910 30.300 0.104 0.000 0.850 57 R HN 0.200 nan 8.270 nan 0.000 0.433 58 F N 1.397 121.440 119.950 0.156 0.000 2.075 58 F HA -0.241 4.599 4.527 0.522 0.000 0.297 58 F C 2.931 178.845 175.800 0.191 0.000 1.113 58 F CA 1.666 59.769 58.000 0.172 0.000 1.218 58 F CB -0.429 38.640 39.000 0.115 0.000 0.984 58 F HN 0.078 nan 8.300 nan 0.000 0.472 59 Q N 0.131 120.121 119.800 0.316 0.000 2.135 59 Q HA -0.274 4.379 4.340 0.521 0.000 0.204 59 Q C 2.101 178.163 176.000 0.102 0.000 0.981 59 Q CA 1.805 57.713 55.803 0.175 0.000 0.856 59 Q CB -0.161 28.641 28.738 0.108 0.000 0.902 59 Q HN 0.533 nan 8.270 nan 0.000 0.425 60 Q N -0.880 118.986 119.800 0.110 0.000 2.224 60 Q HA -0.082 4.570 4.340 0.521 0.000 0.203 60 Q C 1.468 177.491 176.000 0.038 0.000 0.970 60 Q CA 1.041 56.883 55.803 0.066 0.000 0.865 60 Q CB 0.034 28.832 28.738 0.099 0.000 0.922 60 Q HN 0.370 nan 8.270 nan 0.000 0.445 61 A N -0.002 122.848 122.820 0.050 0.000 2.302 61 A HA 0.357 4.989 4.320 0.521 0.000 0.219 61 A C 1.320 178.806 177.584 -0.163 0.000 1.243 61 A CA 0.636 52.673 52.037 0.001 0.000 0.856 61 A CB -0.277 18.761 19.000 0.064 0.000 0.893 61 A HN 0.433 nan 8.150 nan 0.000 0.491 62 G N -0.982 107.725 108.800 -0.154 0.000 2.157 62 G HA2 -0.207 4.066 3.960 0.521 0.000 0.248 62 G HA3 -0.207 4.066 3.960 0.521 0.000 0.248 62 G C 0.079 174.789 174.900 -0.318 0.000 0.979 62 G CA 0.272 45.230 45.100 -0.238 0.000 0.650 62 G HN 0.696 nan 8.290 nan 0.000 0.529 63 H N -0.401 118.731 119.070 0.104 0.000 2.508 63 H HA 0.538 5.407 4.556 0.522 0.000 0.344 63 H C 0.488 175.869 175.328 0.087 0.000 1.192 63 H CA -0.376 55.743 56.048 0.119 0.000 1.290 63 H CB 1.127 31.013 29.762 0.205 0.000 1.571 63 H HN 0.258 nan 8.280 nan 0.000 0.555 64 R N 2.671 123.287 120.500 0.194 0.000 2.215 64 R HA 0.242 4.895 4.340 0.521 0.000 0.336 64 R C -2.736 173.615 176.300 0.085 0.000 0.996 64 R CA -1.711 54.447 56.100 0.097 0.000 0.847 64 R CB 0.725 31.063 30.300 0.064 0.000 1.127 64 R HN 0.384 nan 8.270 nan 0.000 0.465 65 P HA 0.246 nan 4.420 nan 0.000 0.290 65 P C -0.769 176.569 177.300 0.064 0.000 1.276 65 P CA -0.280 62.858 63.100 0.063 0.000 0.808 65 P CB 1.429 33.174 31.700 0.075 0.000 0.966 66 I N 2.385 123.027 120.570 0.119 0.000 2.382 66 I HA 0.464 4.947 4.170 0.521 0.000 0.286 66 I C 0.228 176.498 176.117 0.255 0.000 1.002 66 I CA -0.909 60.490 61.300 0.165 0.000 1.135 66 I CB 1.828 39.919 38.000 0.152 0.000 1.288 66 I HN 0.303 nan 8.210 nan 0.000 0.448 67 A N 7.327 130.309 122.820 0.270 0.000 2.252 67 A HA 0.659 5.291 4.320 0.521 0.000 0.309 67 A C -0.888 176.920 177.584 0.372 0.000 1.285 67 A CA -0.385 51.881 52.037 0.382 0.000 0.900 67 A CB 0.664 19.849 19.000 0.308 0.000 1.157 67 A HN 0.667 nan 8.150 nan 0.000 0.536 68 L N 4.387 125.878 121.223 0.447 0.000 2.280 68 L HA 0.539 5.192 4.340 0.521 0.000 0.287 68 L C -0.699 176.388 176.870 0.362 0.000 1.023 68 L CA -0.256 54.803 54.840 0.364 0.000 0.819 68 L CB 1.600 43.893 42.059 0.389 0.000 1.212 68 L HN 0.405 nan 8.230 nan 0.000 0.420 69 V N 4.909 124.976 119.914 0.255 0.000 2.432 69 V HA 0.297 4.729 4.120 0.521 0.000 0.271 69 V C 1.242 177.422 176.094 0.144 0.000 1.046 69 V CA -0.085 62.340 62.300 0.208 0.000 0.945 69 V CB 1.054 32.963 31.823 0.144 0.000 0.992 69 V HN 0.929 nan 8.190 nan 0.000 0.471 70 G N 3.706 112.606 108.800 0.168 0.000 3.180 70 G HA2 0.217 4.489 3.960 0.521 0.000 0.252 70 G HA3 0.217 4.489 3.960 0.521 0.000 0.252 70 G C 1.171 176.137 174.900 0.110 0.000 0.871 70 G CA 0.311 45.491 45.100 0.134 0.000 1.979 70 G HN 0.965 nan 8.290 nan 0.000 0.624 71 G N 0.732 109.574 108.800 0.069 0.000 2.450 71 G HA2 -0.018 4.255 3.960 0.521 0.000 0.220 71 G HA3 -0.018 4.255 3.960 0.521 0.000 0.220 71 G C 1.709 176.685 174.900 0.126 0.000 1.130 71 G CA 1.411 46.546 45.100 0.059 0.000 0.760 71 G HN 0.639 nan 8.290 nan 0.000 0.557 72 A N 0.702 123.605 122.820 0.139 0.000 1.862 72 A HA 0.100 4.733 4.320 0.521 0.000 0.211 72 A C 2.634 180.259 177.584 0.067 0.000 1.220 72 A CA 2.264 54.383 52.037 0.137 0.000 0.616 72 A CB -1.030 17.930 19.000 -0.067 0.000 0.878 72 A HN 0.435 nan 8.150 nan 0.000 0.453 73 T N -1.921 112.654 114.554 0.036 0.000 2.849 73 T HA -0.041 4.622 4.350 0.521 0.000 0.270 73 T C 1.743 176.606 174.700 0.272 0.000 1.066 73 T CA 1.478 63.641 62.100 0.105 0.000 1.130 73 T CB -0.821 68.072 68.868 0.043 0.000 0.864 73 T HN 0.459 nan 8.240 nan 0.000 0.481 74 G N 0.915 109.838 108.800 0.205 0.000 2.559 74 G HA2 0.085 4.357 3.960 0.521 0.000 0.216 74 G HA3 0.085 4.357 3.960 0.521 0.000 0.216 74 G C 1.314 176.310 174.900 0.160 0.000 1.126 74 G CA 0.128 45.351 45.100 0.204 0.000 0.778 74 G HN 0.544 nan 8.290 nan 0.000 0.543 75 L N 0.049 121.348 121.223 0.127 0.000 2.592 75 L HA 0.238 4.890 4.340 0.521 0.000 0.227 75 L C 1.689 178.615 176.870 0.093 0.000 1.127 75 L CA -0.146 54.746 54.840 0.087 0.000 0.884 75 L CB 0.079 42.184 42.059 0.075 0.000 1.065 75 L HN 0.137 nan 8.230 nan 0.000 0.457 76 I N -0.951 119.703 120.570 0.141 0.000 3.570 76 I HA 0.315 4.798 4.170 0.521 0.000 0.270 76 I C 0.988 177.203 176.117 0.164 0.000 1.162 76 I CA 0.795 62.188 61.300 0.156 0.000 1.413 76 I CB -0.702 37.409 38.000 0.185 0.000 1.437 76 I HN 0.104 nan 8.210 nan 0.000 0.457 77 G N 2.976 111.895 108.800 0.198 0.000 3.172 77 G HA2 -0.159 4.114 3.960 0.521 0.000 0.686 77 G HA3 -0.159 4.114 3.960 0.521 0.000 0.686 77 G C -0.655 174.048 174.900 -0.329 0.000 1.009 77 G CA -0.452 44.647 45.100 -0.002 0.000 0.787 77 G HN 0.274 nan 8.290 nan 0.000 0.559 78 D N 3.404 123.347 120.400 -0.762 0.000 2.325 78 D HA 0.447 5.400 4.640 0.521 0.000 0.251 78 D C -0.086 175.975 176.300 -0.399 0.000 1.196 78 D CA -2.070 51.289 54.000 -1.069 0.000 0.866 78 D CB 1.358 41.465 40.800 -1.154 0.000 1.101 78 D HN 0.138 nan 8.370 nan 0.000 0.476 79 P HA -0.050 nan 4.420 nan 0.000 0.226 79 P C -0.031 177.224 177.300 -0.075 0.000 1.153 79 P CA 0.053 63.093 63.100 -0.100 0.000 0.777 79 P CB 0.177 31.858 31.700 -0.031 0.000 0.794 80 S N 0.478 116.118 115.700 -0.100 0.000 2.596 80 S HA 0.294 5.077 4.470 0.521 0.000 0.298 80 S C 1.611 176.190 174.600 -0.036 0.000 1.255 80 S CA 0.860 59.030 58.200 -0.049 0.000 1.083 80 S CB -0.833 62.342 63.200 -0.042 0.000 0.837 80 S HN 0.486 nan 8.310 nan 0.000 0.499 81 G N 3.252 112.044 108.800 -0.012 0.000 2.155 81 G HA2 -0.266 4.006 3.960 0.521 0.000 0.257 81 G HA3 -0.266 4.006 3.960 0.521 0.000 0.257 81 G C -0.254 174.641 174.900 -0.008 0.000 0.983 81 G CA 0.192 45.288 45.100 -0.006 0.000 0.676 81 G HN 0.615 nan 8.290 nan 0.000 0.528 82 K N -0.199 120.193 120.400 -0.013 0.000 2.323 82 K HA 0.450 5.083 4.320 0.521 0.000 0.259 82 K C 0.855 177.454 176.600 -0.002 0.000 0.947 82 K CA -0.815 55.467 56.287 -0.009 0.000 0.819 82 K CB 1.682 34.172 32.500 -0.016 0.000 1.109 82 K HN 0.096 nan 8.250 nan 0.000 0.429 83 K N 0.477 120.878 120.400 0.002 0.000 2.366 83 K HA 0.063 4.695 4.320 0.521 0.000 0.198 83 K C 0.277 176.882 176.600 0.008 0.000 1.044 83 K CA 0.492 56.782 56.287 0.005 0.000 0.973 83 K CB 0.349 32.851 32.500 0.004 0.000 0.767 83 K HN 0.273 nan 8.250 nan 0.000 0.475 84 S N 0.614 116.319 115.700 0.009 0.000 2.548 84 S HA 0.163 4.945 4.470 0.521 0.000 0.286 84 S C -1.012 173.597 174.600 0.015 0.000 1.098 84 S CA -0.903 57.305 58.200 0.013 0.000 0.930 84 S CB 2.142 65.350 63.200 0.014 0.000 1.070 84 S HN 0.140 nan 8.310 nan 0.000 0.480 85 E N 1.924 122.136 120.200 0.021 0.000 2.413 85 E HA 0.110 4.773 4.350 0.521 0.000 0.263 85 E C -0.254 176.363 176.600 0.029 0.000 1.015 85 E CA 0.223 56.639 56.400 0.027 0.000 0.916 85 E CB 0.498 30.218 29.700 0.033 0.000 0.947 85 E HN 0.239 nan 8.360 nan 0.000 0.440 86 R N 1.825 122.344 120.500 0.032 0.000 2.758 86 R HA 0.405 5.058 4.340 0.521 0.000 0.265 86 R C -0.486 175.844 176.300 0.050 0.000 1.016 86 R CA -0.591 55.534 56.100 0.042 0.000 1.040 86 R CB 1.203 31.529 30.300 0.043 0.000 1.152 86 R HN 0.795 nan 8.270 nan 0.000 0.503 87 T N -1.100 113.489 114.554 0.059 0.000 2.889 87 T HA 0.430 5.093 4.350 0.521 0.000 0.291 87 T C 0.756 175.497 174.700 0.069 0.000 0.995 87 T CA -0.740 61.395 62.100 0.058 0.000 1.092 87 T CB 0.672 69.573 68.868 0.055 0.000 0.954 87 T HN 0.285 nan 8.240 nan 0.000 0.506 88 L N 3.183 124.440 121.223 0.057 0.000 2.410 88 L HA 0.242 4.894 4.340 0.521 0.000 0.273 88 L C 0.745 177.640 176.870 0.042 0.000 1.152 88 L CA -0.395 54.478 54.840 0.054 0.000 0.855 88 L CB 0.008 42.093 42.059 0.043 0.000 1.129 88 L HN 0.763 nan 8.230 nan 0.000 0.463 89 N N 1.263 119.990 118.700 0.044 0.000 2.463 89 N HA 0.544 5.597 4.740 0.521 0.000 0.270 89 N C -0.269 175.200 175.510 -0.069 0.000 1.205 89 N CA -0.592 52.449 53.050 -0.015 0.000 0.974 89 N CB 0.997 39.474 38.487 -0.017 0.000 1.197 89 N HN 0.692 nan 8.380 nan 0.000 0.504 90 A N 0.099 122.837 122.820 -0.136 0.000 2.304 90 A HA 0.187 4.819 4.320 0.521 0.000 0.271 90 A C 1.190 178.674 177.584 -0.167 0.000 1.091 90 A CA -0.636 51.324 52.037 -0.129 0.000 0.812 90 A CB 0.494 19.412 19.000 -0.137 0.000 1.056 90 A HN 0.581 nan 8.150 nan 0.000 0.489 91 K N 0.586 120.907 120.400 -0.132 0.000 2.063 91 K HA -0.096 4.536 4.320 0.521 0.000 0.208 91 K C 2.501 178.976 176.600 -0.208 0.000 1.048 91 K CA 2.167 58.361 56.287 -0.155 0.000 0.928 91 K CB -1.299 31.128 32.500 -0.122 0.000 0.713 91 K HN 0.978 nan 8.250 nan 0.000 0.442 92 E N 1.010 121.092 120.200 -0.196 0.000 2.077 92 E HA -0.201 4.462 4.350 0.521 0.000 0.193 92 E C 2.213 178.632 176.600 -0.302 0.000 0.989 92 E CA 2.019 58.295 56.400 -0.206 0.000 0.800 92 E CB -1.606 28.000 29.700 -0.158 0.000 0.746 92 E HN 0.641 nan 8.360 nan 0.000 0.452 93 T N 0.407 114.718 114.554 -0.406 0.000 2.643 93 T HA -0.139 4.523 4.350 0.521 0.000 0.264 93 T C 2.204 176.343 174.700 -0.935 0.000 1.045 93 T CA 1.774 63.419 62.100 -0.758 0.000 1.155 93 T CB -0.510 67.878 68.868 -0.800 0.000 0.863 93 T HN 0.256 nan 8.240 nan 0.000 0.420 94 V N 1.395 120.947 119.914 -0.604 0.000 2.332 94 V HA -0.205 4.228 4.120 0.521 0.000 0.248 94 V C 2.560 178.561 176.094 -0.154 0.000 1.055 94 V CA 1.981 64.120 62.300 -0.269 0.000 1.038 94 V CB -0.638 31.123 31.823 -0.104 0.000 0.651 94 V HN 0.537 nan 8.190 nan 0.000 0.450 95 E N -0.086 119.984 120.200 -0.216 0.000 2.085 95 E HA -0.245 4.418 4.350 0.521 0.000 0.194 95 E C 2.230 178.765 176.600 -0.109 0.000 0.994 95 E CA 1.432 57.725 56.400 -0.179 0.000 0.801 95 E CB -0.240 29.332 29.700 -0.215 0.000 0.743 95 E HN 0.596 nan 8.360 nan 0.000 0.453 96 A N 0.388 123.121 122.820 -0.144 0.000 1.898 96 A HA -0.158 4.475 4.320 0.521 0.000 0.216 96 A C 1.733 179.381 177.584 0.105 0.000 1.181 96 A CA 1.142 53.140 52.037 -0.065 0.000 0.620 96 A CB -0.844 18.072 19.000 -0.140 0.000 0.819 96 A HN 0.441 nan 8.150 nan 0.000 0.442 97 W N 0.735 122.015 121.300 -0.034 0.000 2.402 97 W HA -0.016 4.955 4.660 0.518 0.000 0.286 97 W C 2.601 179.111 176.519 -0.016 0.000 1.221 97 W CA 0.731 58.063 57.345 -0.022 0.000 1.257 97 W CB -1.400 28.058 29.460 -0.004 0.000 1.120 97 W HN 0.335 nan 8.180 nan 0.000 0.551 98 S N 0.581 116.405 115.700 0.206 0.000 2.370 98 S HA -0.157 4.625 4.470 0.521 0.000 0.226 98 S C 2.099 176.745 174.600 0.076 0.000 1.033 98 S CA 1.714 59.984 58.200 0.116 0.000 1.011 98 S CB -0.722 62.511 63.200 0.056 0.000 0.852 98 S HN 0.218 nan 8.310 nan 0.000 0.457 99 A N 2.097 124.953 122.820 0.060 0.000 1.933 99 A HA -0.095 4.537 4.320 0.521 0.000 0.218 99 A C 2.196 179.801 177.584 0.035 0.000 1.175 99 A CA 1.001 53.059 52.037 0.035 0.000 0.628 99 A CB -0.332 18.680 19.000 0.021 0.000 0.814 99 A HN 0.307 nan 8.150 nan 0.000 0.444 100 R N -0.423 120.110 120.500 0.054 0.000 2.062 100 R HA 0.044 4.696 4.340 0.521 0.000 0.229 100 R C 2.072 178.381 176.300 0.016 0.000 1.128 100 R CA 1.280 57.400 56.100 0.034 0.000 0.960 100 R CB -0.787 29.538 30.300 0.043 0.000 0.855 100 R HN 0.576 nan 8.270 nan 0.000 0.432 101 I N 1.382 121.965 120.570 0.022 0.000 2.208 101 I HA -0.312 4.170 4.170 0.521 0.000 0.245 101 I C 2.753 178.862 176.117 -0.013 0.000 1.097 101 I CA 1.362 62.654 61.300 -0.013 0.000 1.363 101 I CB -0.305 37.698 38.000 0.005 0.000 1.051 101 I HN 0.199 nan 8.210 nan 0.000 0.413 102 K N 1.283 121.695 120.400 0.020 0.000 2.032 102 K HA -0.259 4.373 4.320 0.521 0.000 0.209 102 K C 2.240 178.849 176.600 0.016 0.000 1.048 102 K CA 2.191 58.496 56.287 0.030 0.000 0.927 102 K CB -0.165 32.358 32.500 0.038 0.000 0.712 102 K HN 0.362 nan 8.250 nan 0.000 0.441 103 E N 1.303 121.504 120.200 0.001 0.000 2.038 103 E HA -0.266 4.397 4.350 0.521 0.000 0.195 103 E C 1.874 178.471 176.600 -0.005 0.000 1.000 103 E CA 1.890 58.282 56.400 -0.014 0.000 0.803 103 E CB -0.896 28.793 29.700 -0.019 0.000 0.750 103 E HN 0.722 nan 8.360 nan 0.000 0.448 104 Q N -0.153 119.654 119.800 0.011 0.000 2.170 104 Q HA 0.036 4.689 4.340 0.521 0.000 0.203 104 Q C 2.534 178.624 176.000 0.150 0.000 0.976 104 Q CA 1.246 57.083 55.803 0.057 0.000 0.858 104 Q CB -0.242 28.548 28.738 0.087 0.000 0.907 104 Q HN 0.521 nan 8.270 nan 0.000 0.433 105 L N 0.280 121.550 121.223 0.078 0.000 1.976 105 L HA -0.145 4.507 4.340 0.521 0.000 0.209 105 L C 2.496 179.514 176.870 0.247 0.000 1.071 105 L CA 1.301 56.202 54.840 0.102 0.000 0.746 105 L CB -1.075 40.942 42.059 -0.071 0.000 0.890 105 L HN 0.379 nan 8.230 nan 0.000 0.432 106 G N -0.220 108.699 108.800 0.198 0.000 2.581 106 G HA2 -0.298 3.975 3.960 0.521 0.000 0.223 106 G HA3 -0.298 3.975 3.960 0.521 0.000 0.223 106 G C 1.652 176.670 174.900 0.196 0.000 1.094 106 G CA 0.809 46.073 45.100 0.273 0.000 0.736 106 G HN 0.366 nan 8.290 nan 0.000 0.588 107 R N -0.686 119.800 120.500 -0.024 0.000 2.081 107 R HA -0.020 4.632 4.340 0.521 0.000 0.235 107 R C 2.147 178.240 176.300 -0.344 0.000 1.131 107 R CA 1.355 57.273 56.100 -0.303 0.000 0.960 107 R CB -0.441 29.391 30.300 -0.779 0.000 0.856 107 R HN 0.478 nan 8.270 nan 0.000 0.436 108 F N 0.542 120.528 119.950 0.059 0.000 2.615 108 F HA 0.153 4.993 4.527 0.522 0.000 0.297 108 F C 0.956 176.783 175.800 0.046 0.000 1.124 108 F CA 0.310 58.340 58.000 0.050 0.000 1.451 108 F CB 0.093 39.127 39.000 0.058 0.000 1.103 108 F HN -0.148 nan 8.300 nan 0.000 0.569 109 L N -0.523 120.817 121.223 0.195 0.000 2.322 109 L HA 0.401 5.053 4.340 0.521 0.000 0.269 109 L C -0.783 176.061 176.870 -0.044 0.000 1.012 109 L CA -1.187 53.670 54.840 0.029 0.000 0.815 109 L CB 1.362 43.360 42.059 -0.102 0.000 1.295 109 L HN -0.277 nan 8.230 nan 0.000 0.438 110 D N -0.213 120.092 120.400 -0.158 0.000 2.232 110 D HA 0.296 5.249 4.640 0.521 0.000 0.242 110 D C -0.176 175.946 176.300 -0.296 0.000 1.093 110 D CA -0.006 53.934 54.000 -0.100 0.000 0.845 110 D CB 0.979 41.753 40.800 -0.044 0.000 1.124 110 D HN 0.253 nan 8.370 nan 0.000 0.467 111 F N 1.613 121.577 119.950 0.023 0.000 2.704 111 F HA 0.242 5.081 4.527 0.520 0.000 0.304 111 F C 2.351 178.162 175.800 0.018 0.000 1.094 111 F CA 0.378 58.392 58.000 0.025 0.000 1.275 111 F CB 0.124 39.137 39.000 0.021 0.000 1.073 111 F HN 0.534 nan 8.300 nan 0.000 0.586 112 E N 1.232 121.524 120.200 0.155 0.000 2.276 112 E HA 0.429 5.092 4.350 0.521 0.000 0.193 112 E C 1.335 177.966 176.600 0.052 0.000 0.983 112 E CA 0.522 56.978 56.400 0.094 0.000 0.861 112 E CB -0.637 29.106 29.700 0.072 0.000 0.817 112 E HN 0.239 nan 8.360 nan 0.000 0.485 113 A N 1.417 124.255 122.820 0.030 0.000 2.565 113 A HA 0.368 5.000 4.320 0.521 0.000 0.237 113 A C 0.055 177.648 177.584 0.014 0.000 1.053 113 A CA 0.671 52.714 52.037 0.010 0.000 0.755 113 A CB -0.155 18.839 19.000 -0.010 0.000 0.980 113 A HN 0.460 nan 8.150 nan 0.000 0.506 114 D N 0.911 121.317 120.400 0.010 0.000 2.233 114 D HA 0.527 5.479 4.640 0.521 0.000 0.240 114 D C 1.001 177.304 176.300 0.004 0.000 1.074 114 D CA 0.725 54.732 54.000 0.012 0.000 0.838 114 D CB 0.868 41.676 40.800 0.012 0.000 1.124 114 D HN 1.065 nan 8.370 nan 0.000 0.475 115 G N 4.101 112.904 108.800 0.006 0.000 2.611 115 G HA2 -0.261 4.011 3.960 0.521 0.000 0.208 115 G HA3 -0.261 4.011 3.960 0.521 0.000 0.208 115 G C 0.437 175.338 174.900 0.002 0.000 1.201 115 G CA 0.204 45.305 45.100 0.002 0.000 0.739 115 G HN 0.893 nan 8.290 nan 0.000 0.528 116 N N 1.168 119.866 118.700 -0.003 0.000 2.571 116 N HA 0.299 5.352 4.740 0.521 0.000 0.298 116 N C -2.905 172.591 175.510 -0.023 0.000 1.671 116 N CA -0.910 52.139 53.050 -0.002 0.000 0.900 116 N CB 1.249 39.736 38.487 0.000 0.000 1.365 116 N HN 0.434 nan 8.380 nan 0.000 0.493 117 P HA 0.175 nan 4.420 nan 0.000 0.271 117 P C 0.137 177.353 177.300 -0.140 0.000 1.216 117 P CA -0.034 63.020 63.100 -0.076 0.000 0.776 117 P CB 1.164 32.864 31.700 0.001 0.000 0.881 118 A N 3.908 126.504 122.820 -0.374 0.000 2.292 118 A HA 0.367 5.000 4.320 0.521 0.000 0.265 118 A C 0.243 177.717 177.584 -0.185 0.000 1.133 118 A CA 0.088 51.898 52.037 -0.378 0.000 0.807 118 A CB 0.117 18.728 19.000 -0.649 0.000 1.102 118 A HN 0.568 nan 8.150 nan 0.000 0.502 119 K N -0.405 119.992 120.400 -0.004 0.000 2.523 119 K HA 0.553 5.186 4.320 0.521 0.000 0.257 119 K C -1.735 175.004 176.600 0.231 0.000 0.932 119 K CA -0.269 56.125 56.287 0.178 0.000 0.812 119 K CB 2.051 34.629 32.500 0.130 0.000 1.326 119 K HN 0.596 nan 8.250 nan 0.000 0.433 120 I N 3.152 123.900 120.570 0.295 0.000 2.378 120 I HA 0.360 4.843 4.170 0.521 0.000 0.291 120 I C -0.398 175.846 176.117 0.212 0.000 0.992 120 I CA -0.662 60.794 61.300 0.260 0.000 1.154 120 I CB 1.562 39.714 38.000 0.254 0.000 1.315 120 I HN 0.339 nan 8.210 nan 0.000 0.448 121 K N 4.187 124.717 120.400 0.216 0.000 2.400 121 K HA 0.466 5.099 4.320 0.521 0.000 0.246 121 K C -0.909 175.789 176.600 0.163 0.000 0.995 121 K CA -1.086 55.331 56.287 0.218 0.000 0.840 121 K CB 2.310 34.988 32.500 0.296 0.000 1.293 121 K HN 0.355 nan 8.250 nan 0.000 0.445 122 N N 1.607 120.357 118.700 0.084 0.000 2.399 122 N HA 0.060 5.112 4.740 0.521 0.000 0.284 122 N C -0.115 175.155 175.510 -0.399 0.000 1.025 122 N CA -0.384 52.639 53.050 -0.045 0.000 0.885 122 N CB 1.108 39.603 38.487 0.015 0.000 1.339 122 N HN 0.629 nan 8.380 nan 0.000 0.487 123 N N 3.185 121.532 118.700 -0.588 0.000 2.550 123 N HA -0.161 4.892 4.740 0.521 0.000 0.186 123 N C 1.132 176.086 175.510 -0.927 0.000 1.110 123 N CA 0.694 52.950 53.050 -1.323 0.000 0.912 123 N CB -0.428 37.618 38.487 -0.734 0.000 0.968 123 N HN 0.574 nan 8.380 nan 0.000 0.448 124 Y N 1.355 121.352 120.300 -0.505 0.000 2.242 124 Y HA -0.133 4.729 4.550 0.520 0.000 0.291 124 Y C 1.253 177.014 175.900 -0.232 0.000 1.137 124 Y CA 1.578 59.506 58.100 -0.287 0.000 1.181 124 Y CB -0.200 38.168 38.460 -0.153 0.000 0.989 124 Y HN -0.010 nan 8.280 nan 0.000 0.527 125 D N -0.670 119.623 120.400 -0.178 0.000 2.158 125 D HA -0.240 4.712 4.640 0.521 0.000 0.197 125 D C 1.655 178.009 176.300 0.089 0.000 0.995 125 D CA 2.126 56.127 54.000 0.002 0.000 0.846 125 D CB -0.689 40.198 40.800 0.145 0.000 0.941 125 D HN 0.756 nan 8.370 nan 0.000 0.456 126 W N -0.587 120.709 121.300 -0.008 0.000 2.915 126 W HA 0.392 5.362 4.660 0.517 0.000 0.276 126 W C 1.667 178.209 176.519 0.039 0.000 1.215 126 W CA -0.302 57.067 57.345 0.041 0.000 1.514 126 W CB -0.484 29.030 29.460 0.090 0.000 1.017 126 W HN -0.209 nan 8.180 nan 0.000 0.598 127 I N 1.560 121.981 120.570 -0.249 0.000 2.703 127 I HA 0.154 4.636 4.170 0.521 0.000 0.259 127 I C 2.690 178.591 176.117 -0.361 0.000 1.151 127 I CA 1.039 62.214 61.300 -0.208 0.000 1.470 127 I CB -1.023 36.828 38.000 -0.248 0.000 1.112 127 I HN 0.180 nan 8.210 nan 0.000 0.437 128 G N 3.328 111.701 108.800 -0.711 0.000 2.631 128 G HA2 -0.231 4.041 3.960 0.521 0.000 0.219 128 G HA3 -0.231 4.041 3.960 0.521 0.000 0.219 128 G C -0.443 174.215 174.900 -0.404 0.000 1.214 128 G CA 1.102 45.597 45.100 -1.009 0.000 0.785 128 G HN 0.329 nan 8.290 nan 0.000 0.596 129 P HA 0.201 nan 4.420 nan 0.000 0.245 129 P C 0.166 177.441 177.300 -0.042 0.000 1.212 129 P CA -0.204 62.843 63.100 -0.088 0.000 0.774 129 P CB 0.033 31.716 31.700 -0.029 0.000 0.999 130 L N 2.591 123.781 121.223 -0.055 0.000 2.319 130 L HA 0.204 4.856 4.340 0.521 0.000 0.280 130 L C 0.405 177.253 176.870 -0.037 0.000 1.099 130 L CA -0.486 54.340 54.840 -0.024 0.000 0.828 130 L CB 0.161 42.198 42.059 -0.037 0.000 1.150 130 L HN -0.043 nan 8.230 nan 0.000 0.442 131 D N 3.541 123.943 120.400 0.002 0.000 2.304 131 D HA -0.024 4.929 4.640 0.521 0.000 0.247 131 D C 1.067 177.396 176.300 0.047 0.000 1.089 131 D CA -0.438 53.570 54.000 0.014 0.000 0.910 131 D CB 1.754 42.568 40.800 0.023 0.000 1.199 131 D HN 0.410 nan 8.370 nan 0.000 0.426 132 V N 2.935 122.878 119.914 0.048 0.000 2.332 132 V HA -0.264 4.169 4.120 0.521 0.000 0.248 132 V C 2.264 178.452 176.094 0.157 0.000 1.055 132 V CA 1.361 63.727 62.300 0.111 0.000 1.038 132 V CB -0.542 31.329 31.823 0.081 0.000 0.651 132 V HN 0.624 nan 8.190 nan 0.000 0.450 133 I N -0.133 120.492 120.570 0.092 0.000 2.163 133 I HA -0.266 4.216 4.170 0.521 0.000 0.243 133 I C 2.514 178.666 176.117 0.058 0.000 1.085 133 I CA 2.300 63.640 61.300 0.067 0.000 1.347 133 I CB -0.917 37.107 38.000 0.040 0.000 1.044 133 I HN 0.355 nan 8.210 nan 0.000 0.408 134 T N 0.986 115.577 114.554 0.061 0.000 2.746 134 T HA -0.230 4.433 4.350 0.521 0.000 0.267 134 T C 1.664 176.381 174.700 0.029 0.000 1.039 134 T CA 1.579 63.704 62.100 0.042 0.000 1.142 134 T CB -0.510 68.386 68.868 0.047 0.000 0.866 134 T HN 0.302 nan 8.240 nan 0.000 0.444 135 F N 1.699 121.603 119.950 -0.078 0.000 2.102 135 F HA -0.018 4.808 4.527 0.498 0.000 0.298 135 F C 1.926 177.696 175.800 -0.051 0.000 1.105 135 F CA 1.161 59.091 58.000 -0.117 0.000 1.239 135 F CB -0.471 38.450 39.000 -0.130 0.000 0.991 135 F HN 0.039 nan 8.300 nan 0.000 0.474 136 L N -0.273 120.913 121.223 -0.061 0.000 2.093 136 L HA -0.168 4.485 4.340 0.521 0.000 0.208 136 L C 2.661 179.429 176.870 -0.171 0.000 1.085 136 L CA 1.349 56.112 54.840 -0.128 0.000 0.755 136 L CB -0.557 41.547 42.059 0.075 0.000 0.904 136 L HN 0.095 nan 8.230 nan 0.000 0.435 137 R N -0.284 120.144 120.500 -0.119 0.000 2.055 137 R HA -0.087 4.565 4.340 0.521 0.000 0.226 137 R C 1.862 178.067 176.300 -0.159 0.000 1.135 137 R CA 1.321 57.351 56.100 -0.117 0.000 0.959 137 R CB -0.154 30.110 30.300 -0.059 0.000 0.854 137 R HN 0.229 nan 8.270 nan 0.000 0.431 138 D N -0.426 119.903 120.400 -0.118 0.000 2.234 138 D HA -0.057 4.896 4.640 0.521 0.000 0.205 138 D C 1.606 177.894 176.300 -0.020 0.000 0.962 138 D CA 0.865 54.835 54.000 -0.050 0.000 0.855 138 D CB 0.382 41.193 40.800 0.019 0.000 0.951 138 D HN 0.040 nan 8.370 nan 0.000 0.500 139 V N -0.476 119.339 119.914 -0.166 0.000 2.854 139 V HA 0.178 4.610 4.120 0.521 0.000 0.236 139 V C 2.398 178.449 176.094 -0.072 0.000 1.157 139 V CA 1.004 63.258 62.300 -0.076 0.000 1.187 139 V CB -0.497 31.153 31.823 -0.290 0.000 0.949 139 V HN 0.139 nan 8.190 nan 0.000 0.488 140 G N 0.341 108.947 108.800 -0.324 0.000 2.469 140 G HA2 -0.328 3.944 3.960 0.521 0.000 0.220 140 G HA3 -0.328 3.944 3.960 0.521 0.000 0.220 140 G C 1.519 176.368 174.900 -0.085 0.000 1.136 140 G CA 1.417 46.416 45.100 -0.168 0.000 0.759 140 G HN 0.391 nan 8.290 nan 0.000 0.562 141 K N 0.207 120.461 120.400 -0.242 0.000 2.209 141 K HA -0.067 4.566 4.320 0.521 0.000 0.204 141 K C 2.042 178.411 176.600 -0.385 0.000 1.048 141 K CA 0.733 56.833 56.287 -0.311 0.000 0.940 141 K CB -0.255 32.014 32.500 -0.384 0.000 0.729 141 K HN 0.419 nan 8.250 nan 0.000 0.451 142 H N -1.460 117.512 119.070 -0.163 0.000 2.547 142 H HA 0.064 4.932 4.556 0.520 0.000 0.272 142 H C -0.304 174.628 175.328 -0.660 0.000 0.989 142 H CA 0.509 56.305 56.048 -0.421 0.000 1.214 142 H CB 0.007 29.412 29.762 -0.595 0.000 1.389 142 H HN 0.007 nan 8.280 nan 0.000 0.577 143 F N 0.593 120.517 119.950 -0.043 0.000 2.507 143 F HA 0.262 5.104 4.527 0.525 0.000 0.325 143 F C 0.495 176.309 175.800 0.023 0.000 1.116 143 F CA -1.080 56.904 58.000 -0.027 0.000 0.930 143 F CB 1.553 40.561 39.000 0.013 0.000 1.146 143 F HN -0.202 nan 8.300 nan 0.000 0.447 144 S N 1.187 117.027 115.700 0.232 0.000 2.616 144 S HA 0.403 5.186 4.470 0.521 0.000 0.277 144 S C 0.637 175.410 174.600 0.288 0.000 1.234 144 S CA -0.769 57.552 58.200 0.202 0.000 1.028 144 S CB 1.676 64.964 63.200 0.147 0.000 0.988 144 S HN 0.430 nan 8.310 nan 0.000 0.522 145 V N 2.513 122.583 119.914 0.260 0.000 2.490 145 V HA -0.171 4.262 4.120 0.521 0.000 0.250 145 V C 2.560 178.835 176.094 0.303 0.000 1.061 145 V CA 2.304 64.801 62.300 0.327 0.000 1.064 145 V CB -1.405 30.585 31.823 0.278 0.000 0.670 145 V HN 1.013 nan 8.190 nan 0.000 0.461 146 N N -1.316 117.524 118.700 0.233 0.000 2.289 146 N HA -0.226 4.826 4.740 0.521 0.000 0.184 146 N C 1.878 177.517 175.510 0.215 0.000 1.016 146 N CA 1.177 54.342 53.050 0.192 0.000 0.872 146 N CB -0.112 38.466 38.487 0.151 0.000 0.973 146 N HN 0.633 nan 8.380 nan 0.000 0.433 147 Y N 0.825 121.210 120.300 0.141 0.000 2.243 147 Y HA 0.028 4.882 4.550 0.507 0.000 0.293 147 Y C 1.979 177.959 175.900 0.133 0.000 1.124 147 Y CA 1.347 59.529 58.100 0.136 0.000 1.159 147 Y CB -0.078 38.482 38.460 0.166 0.000 1.008 147 Y HN 0.055 nan 8.280 nan 0.000 0.527 148 M N -0.796 118.883 119.600 0.132 0.000 2.200 148 M HA -0.192 4.601 4.480 0.521 0.000 0.265 148 M C 1.958 178.324 176.300 0.111 0.000 1.066 148 M CA 1.288 56.582 55.300 -0.011 0.000 1.127 148 M CB -0.248 32.292 32.600 -0.100 0.000 1.379 148 M HN 0.258 nan 8.290 nan 0.000 0.420 149 M N -0.038 119.709 119.600 0.244 0.000 2.296 149 M HA -0.032 4.760 4.480 0.521 0.000 0.265 149 M C 2.217 178.579 176.300 0.104 0.000 1.064 149 M CA 1.187 56.625 55.300 0.230 0.000 1.109 149 M CB -0.965 31.739 32.600 0.173 0.000 1.396 149 M HN 0.321 nan 8.290 nan 0.000 0.430 150 A N -0.158 122.685 122.820 0.039 0.000 2.208 150 A HA -0.001 4.632 4.320 0.521 0.000 0.209 150 A C 0.910 178.479 177.584 -0.026 0.000 1.161 150 A CA 0.313 52.352 52.037 0.004 0.000 0.782 150 A CB -0.155 18.839 19.000 -0.011 0.000 0.816 150 A HN 0.173 nan 8.150 nan 0.000 0.477 151 K N 0.784 121.152 120.400 -0.055 0.000 2.401 151 K HA 0.025 4.658 4.320 0.521 0.000 0.278 151 K C 0.941 177.550 176.600 0.015 0.000 1.018 151 K CA 0.106 56.362 56.287 -0.052 0.000 0.981 151 K CB 0.946 33.396 32.500 -0.083 0.000 0.933 151 K HN 0.393 nan 8.250 nan 0.000 0.477 152 E N 2.591 122.813 120.200 0.036 0.000 2.086 152 E HA -0.247 4.416 4.350 0.521 0.000 0.200 152 E C 1.479 178.103 176.600 0.040 0.000 1.012 152 E CA 2.470 58.897 56.400 0.046 0.000 0.812 152 E CB -0.144 29.594 29.700 0.063 0.000 0.743 152 E HN 0.632 nan 8.360 nan 0.000 0.453 153 S N -1.050 114.672 115.700 0.037 0.000 2.400 153 S HA -0.152 4.631 4.470 0.521 0.000 0.232 153 S C 2.011 176.641 174.600 0.050 0.000 1.025 153 S CA 1.490 59.709 58.200 0.032 0.000 0.993 153 S CB -0.443 62.768 63.200 0.019 0.000 0.808 153 S HN 0.152 nan 8.310 nan 0.000 0.478 154 V N 0.645 120.603 119.914 0.073 0.000 2.672 154 V HA 0.039 4.472 4.120 0.521 0.000 0.242 154 V C 2.914 179.060 176.094 0.087 0.000 1.059 154 V CA 0.772 63.146 62.300 0.124 0.000 1.081 154 V CB -0.682 31.283 31.823 0.237 0.000 0.752 154 V HN 0.312 nan 8.190 nan 0.000 0.472 155 Q N 1.178 121.018 119.800 0.067 0.000 2.045 155 Q HA -0.213 4.440 4.340 0.521 0.000 0.206 155 Q C 2.637 178.660 176.000 0.038 0.000 0.991 155 Q CA 2.415 58.247 55.803 0.048 0.000 0.851 155 Q CB -0.839 27.922 28.738 0.039 0.000 0.911 155 Q HN 0.756 nan 8.270 nan 0.000 0.418 156 S N -0.027 115.693 115.700 0.035 0.000 2.462 156 S HA -0.133 4.650 4.470 0.521 0.000 0.243 156 S C 1.396 176.011 174.600 0.025 0.000 1.003 156 S CA 0.904 59.120 58.200 0.027 0.000 0.970 156 S CB 0.035 63.249 63.200 0.024 0.000 0.762 156 S HN 0.259 nan 8.310 nan 0.000 0.510 157 R N -0.628 119.891 120.500 0.032 0.000 2.509 157 R HA 0.375 5.028 4.340 0.521 0.000 0.297 157 R C 2.204 178.519 176.300 0.025 0.000 0.951 157 R CA 0.760 56.878 56.100 0.029 0.000 1.103 157 R CB -0.703 29.620 30.300 0.039 0.000 1.283 157 R HN 0.541 nan 8.270 nan 0.000 0.534 158 I N 1.369 121.951 120.570 0.021 0.000 2.361 158 I HA -0.172 4.311 4.170 0.521 0.000 0.251 158 I C 2.329 178.447 176.117 0.002 0.000 1.133 158 I CA 2.627 63.931 61.300 0.006 0.000 1.413 158 I CB -1.175 36.826 38.000 0.002 0.000 1.073 158 I HN 0.369 nan 8.210 nan 0.000 0.424 159 E N 0.237 120.441 120.200 0.007 0.000 2.086 159 E HA -0.026 4.637 4.350 0.521 0.000 0.190 159 E C 2.340 178.944 176.600 0.007 0.000 0.975 159 E CA 1.781 58.184 56.400 0.005 0.000 0.813 159 E CB -1.659 28.045 29.700 0.007 0.000 0.768 159 E HN 0.879 nan 8.360 nan 0.000 0.457 160 T N -0.794 113.766 114.554 0.010 0.000 2.821 160 T HA 0.406 5.069 4.350 0.521 0.000 0.267 160 T C 1.597 176.305 174.700 0.013 0.000 1.046 160 T CA 2.149 64.256 62.100 0.011 0.000 1.139 160 T CB -0.460 68.416 68.868 0.013 0.000 0.871 160 T HN 1.644 nan 8.240 nan 0.000 0.454 161 G N -0.647 108.161 108.800 0.013 0.000 2.617 161 G HA2 0.276 4.549 3.960 0.521 0.000 0.686 161 G HA3 0.276 4.549 3.960 0.521 0.000 0.686 161 G C -0.997 173.918 174.900 0.025 0.000 1.214 161 G CA -0.302 44.806 45.100 0.014 0.000 0.796 161 G HN 1.164 nan 8.290 nan 0.000 0.654 162 I N 0.675 121.262 120.570 0.029 0.000 2.741 162 I HA 0.531 5.013 4.170 0.521 0.000 0.288 162 I C 0.467 176.624 176.117 0.066 0.000 1.482 162 I CA -0.206 61.126 61.300 0.053 0.000 1.050 162 I CB 1.813 39.855 38.000 0.071 0.000 1.388 162 I HN 1.312 nan 8.210 nan 0.000 0.428 163 S N 5.379 121.135 115.700 0.092 0.000 2.624 163 S HA 0.232 5.015 4.470 0.521 0.000 0.263 163 S C 0.814 175.539 174.600 0.208 0.000 1.287 163 S CA -0.344 57.935 58.200 0.132 0.000 0.990 163 S CB 0.866 64.140 63.200 0.124 0.000 0.950 163 S HN 0.673 nan 8.310 nan 0.000 0.561 164 F N 1.643 121.653 119.950 0.099 0.000 2.134 164 F HA -0.079 4.632 4.527 0.307 0.000 0.299 164 F C 2.417 178.346 175.800 0.215 0.000 1.097 164 F CA 2.165 60.273 58.000 0.181 0.000 1.264 164 F CB -1.290 37.787 39.000 0.129 0.000 1.001 164 F HN 0.708 nan 8.300 nan 0.000 0.479 165 T N 0.277 114.927 114.554 0.160 0.000 2.597 165 T HA -0.294 4.369 4.350 0.521 0.000 0.267 165 T C 1.780 176.504 174.700 0.039 0.000 1.053 165 T CA 2.199 64.344 62.100 0.074 0.000 1.165 165 T CB -0.466 68.470 68.868 0.114 0.000 0.863 165 T HN 0.429 nan 8.240 nan 0.000 0.427 166 E N -0.264 119.988 120.200 0.086 0.000 2.158 166 E HA -0.002 4.661 4.350 0.521 0.000 0.191 166 E C 1.917 178.582 176.600 0.108 0.000 0.982 166 E CA 0.412 56.867 56.400 0.091 0.000 0.823 166 E CB -0.212 29.527 29.700 0.065 0.000 0.766 166 E HN 0.471 nan 8.360 nan 0.000 0.468 167 F N 1.603 121.519 119.950 -0.057 0.000 2.126 167 F HA -0.183 4.504 4.527 0.267 0.000 0.299 167 F C 2.163 177.885 175.800 -0.131 0.000 1.096 167 F CA 1.313 59.266 58.000 -0.078 0.000 1.255 167 F CB -0.075 38.890 39.000 -0.059 0.000 0.997 167 F HN -0.173 nan 8.300 nan 0.000 0.479 168 S N -0.931 114.587 115.700 -0.303 0.000 2.522 168 S HA -0.131 4.652 4.470 0.521 0.000 0.227 168 S C 1.597 176.097 174.600 -0.166 0.000 0.986 168 S CA 0.409 58.393 58.200 -0.360 0.000 0.929 168 S CB -0.741 62.191 63.200 -0.448 0.000 0.769 168 S HN 0.620 nan 8.310 nan 0.000 0.529 169 Y N 3.542 123.733 120.300 -0.181 0.000 2.139 169 Y HA -0.347 4.509 4.550 0.509 0.000 0.282 169 Y C 2.177 178.022 175.900 -0.091 0.000 1.179 169 Y CA 2.210 60.249 58.100 -0.102 0.000 1.161 169 Y CB -0.565 37.859 38.460 -0.060 0.000 0.970 169 Y HN 0.407 nan 8.280 nan 0.000 0.511 170 M N -1.347 118.253 119.600 -0.000 0.000 2.202 170 M HA -0.240 4.552 4.480 0.521 0.000 0.262 170 M C 1.739 177.928 176.300 -0.185 0.000 1.063 170 M CA 1.946 57.200 55.300 -0.076 0.000 1.097 170 M CB -0.509 32.013 32.600 -0.130 0.000 1.382 170 M HN 0.191 nan 8.290 nan 0.000 0.413 171 M N 1.207 120.667 119.600 -0.233 0.000 2.086 171 M HA -0.078 4.714 4.480 0.521 0.000 0.261 171 M C 2.319 178.671 176.300 0.087 0.000 1.067 171 M CA 1.658 56.865 55.300 -0.156 0.000 1.116 171 M CB -1.294 31.314 32.600 0.013 0.000 1.348 171 M HN 0.463 nan 8.290 nan 0.000 0.407 172 L N -0.263 120.970 121.223 0.017 0.000 2.017 172 L HA -0.246 4.406 4.340 0.521 0.000 0.208 172 L C 2.735 179.638 176.870 0.054 0.000 1.073 172 L CA 1.553 56.400 54.840 0.011 0.000 0.745 172 L CB -0.819 41.087 42.059 -0.255 0.000 0.894 172 L HN 0.412 nan 8.230 nan 0.000 0.432 173 Q N 0.063 119.786 119.800 -0.128 0.000 2.124 173 Q HA -0.218 4.434 4.340 0.521 0.000 0.202 173 Q C 2.270 178.380 176.000 0.183 0.000 0.977 173 Q CA 1.707 57.520 55.803 0.018 0.000 0.850 173 Q CB -0.061 28.670 28.738 -0.012 0.000 0.901 173 Q HN 0.490 nan 8.270 nan 0.000 0.429 174 A N 0.142 123.053 122.820 0.152 0.000 1.892 174 A HA -0.249 4.383 4.320 0.521 0.000 0.218 174 A C 1.919 179.676 177.584 0.288 0.000 1.188 174 A CA 1.622 53.790 52.037 0.218 0.000 0.631 174 A CB -1.234 17.853 19.000 0.145 0.000 0.822 174 A HN 0.694 nan 8.150 nan 0.000 0.447 175 Y N 1.038 121.444 120.300 0.176 0.000 2.274 175 Y HA -0.184 4.680 4.550 0.524 0.000 0.290 175 Y C 1.867 177.897 175.900 0.216 0.000 1.145 175 Y CA 1.712 59.926 58.100 0.191 0.000 1.203 175 Y CB -0.204 38.405 38.460 0.249 0.000 0.984 175 Y HN 0.368 nan 8.280 nan 0.000 0.533 176 D N -0.487 120.100 120.400 0.313 0.000 2.097 176 D HA -0.212 4.741 4.640 0.521 0.000 0.195 176 D C 2.060 178.395 176.300 0.058 0.000 0.989 176 D CA 1.223 55.410 54.000 0.312 0.000 0.827 176 D CB -0.653 40.383 40.800 0.394 0.000 0.966 176 D HN 0.317 nan 8.370 nan 0.000 0.456 177 F N 1.367 121.335 119.950 0.030 0.000 2.102 177 F HA -0.121 4.717 4.527 0.517 0.000 0.298 177 F C 2.135 177.892 175.800 -0.072 0.000 1.105 177 F CA 0.553 58.589 58.000 0.061 0.000 1.239 177 F CB -0.903 38.206 39.000 0.182 0.000 0.991 177 F HN -0.069 nan 8.300 nan 0.000 0.474 178 L N 0.904 122.104 121.223 -0.038 0.000 1.989 178 L HA -0.179 4.473 4.340 0.521 0.000 0.211 178 L C 2.559 179.285 176.870 -0.239 0.000 1.071 178 L CA 1.815 56.532 54.840 -0.205 0.000 0.749 178 L CB -0.856 41.082 42.059 -0.201 0.000 0.890 178 L HN -0.051 nan 8.230 nan 0.000 0.431 179 R N -0.432 119.781 120.500 -0.477 0.000 2.096 179 R HA -0.087 4.566 4.340 0.521 0.000 0.235 179 R C 2.296 178.273 176.300 -0.539 0.000 1.127 179 R CA 1.683 57.382 56.100 -0.667 0.000 0.968 179 R CB -0.693 28.855 30.300 -1.255 0.000 0.861 179 R HN 0.459 nan 8.270 nan 0.000 0.440 180 L N -0.902 120.059 121.223 -0.437 0.000 2.156 180 L HA -0.159 4.493 4.340 0.521 0.000 0.208 180 L C 2.325 179.135 176.870 -0.101 0.000 1.095 180 L CA 0.901 55.557 54.840 -0.306 0.000 0.770 180 L CB -0.487 41.343 42.059 -0.382 0.000 0.914 180 L HN 0.151 nan 8.230 nan 0.000 0.439 181 Y N 1.150 121.374 120.300 -0.128 0.000 2.163 181 Y HA -0.251 4.613 4.550 0.523 0.000 0.288 181 Y C 2.426 178.240 175.900 -0.143 0.000 1.136 181 Y CA 1.822 59.859 58.100 -0.105 0.000 1.147 181 Y CB 0.053 38.390 38.460 -0.205 0.000 0.987 181 Y HN 0.148 nan 8.280 nan 0.000 0.509 182 E N -0.802 119.362 120.200 -0.060 0.000 2.028 182 E HA -0.158 4.504 4.350 0.521 0.000 0.190 182 E C 2.223 178.713 176.600 -0.184 0.000 0.984 182 E CA 1.957 58.280 56.400 -0.128 0.000 0.800 182 E CB -0.271 29.373 29.700 -0.092 0.000 0.758 182 E HN 0.594 nan 8.360 nan 0.000 0.448 183 T N -1.035 113.395 114.554 -0.207 0.000 2.985 183 T HA -0.014 4.649 4.350 0.521 0.000 0.266 183 T C 1.461 176.069 174.700 -0.153 0.000 1.076 183 T CA 0.778 62.767 62.100 -0.186 0.000 1.135 183 T CB 0.156 68.883 68.868 -0.235 0.000 0.890 183 T HN -0.077 nan 8.240 nan 0.000 0.480 184 E N 0.388 120.492 120.200 -0.160 0.000 2.601 184 E HA 0.287 4.950 4.350 0.521 0.000 0.219 184 E C 1.252 177.787 176.600 -0.108 0.000 0.964 184 E CA 0.378 56.712 56.400 -0.110 0.000 1.050 184 E CB 0.722 30.371 29.700 -0.086 0.000 1.068 184 E HN 0.635 nan 8.360 nan 0.000 0.496 185 G N 2.112 110.803 108.800 -0.182 0.000 2.198 185 G HA2 -0.319 3.954 3.960 0.521 0.000 0.260 185 G HA3 -0.319 3.954 3.960 0.521 0.000 0.260 185 G C 0.471 175.287 174.900 -0.140 0.000 1.025 185 G CA 0.420 45.381 45.100 -0.231 0.000 0.769 185 G HN 0.378 nan 8.290 nan 0.000 0.507 186 C N 0.827 120.092 119.300 -0.059 0.000 2.657 186 C HA 0.527 5.299 4.460 0.521 0.000 0.404 186 C C 1.804 176.978 174.990 0.307 0.000 1.369 186 C CA -0.207 58.898 59.018 0.145 0.000 1.665 186 C CB -0.295 27.576 27.740 0.218 0.000 2.453 186 C HN 0.530 nan 8.230 nan 0.000 0.599 187 R N 2.947 123.622 120.500 0.292 0.000 2.404 187 R HA 0.267 4.919 4.340 0.521 0.000 0.237 187 R C -0.574 175.991 176.300 0.441 0.000 0.907 187 R CA -0.071 56.248 56.100 0.365 0.000 1.063 187 R CB 0.330 30.792 30.300 0.269 0.000 1.134 187 R HN 0.650 nan 8.270 nan 0.000 0.529 188 L N 0.436 121.862 121.223 0.337 0.000 2.455 188 L HA 0.364 5.017 4.340 0.521 0.000 0.264 188 L C -1.461 175.334 176.870 -0.126 0.000 0.968 188 L CA -0.484 54.459 54.840 0.172 0.000 0.827 188 L CB 2.362 44.440 42.059 0.032 0.000 1.317 188 L HN -0.145 nan 8.230 nan 0.000 0.407 189 Q N 4.630 124.213 119.800 -0.360 0.000 2.333 189 Q HA 0.725 5.378 4.340 0.521 0.000 0.267 189 Q C -1.283 174.434 176.000 -0.471 0.000 1.012 189 Q CA -0.774 54.575 55.803 -0.757 0.000 0.824 189 Q CB 1.884 29.873 28.738 -1.248 0.000 1.290 189 Q HN 0.762 nan 8.270 nan 0.000 0.449 190 I N -0.280 119.991 120.570 -0.498 0.000 2.797 190 I HA 1.019 5.501 4.170 0.521 0.000 0.307 190 I C -0.234 175.690 176.117 -0.323 0.000 1.033 190 I CA -0.712 60.401 61.300 -0.313 0.000 1.071 190 I CB 2.388 40.233 38.000 -0.259 0.000 1.255 190 I HN 0.642 nan 8.210 nan 0.000 0.445 191 G N 1.478 110.161 108.800 -0.195 0.000 2.495 191 G HA2 0.544 4.817 3.960 0.521 0.000 0.294 191 G HA3 0.544 4.817 3.960 0.521 0.000 0.294 191 G C -0.833 174.012 174.900 -0.092 0.000 1.397 191 G CA -0.366 44.625 45.100 -0.181 0.000 0.790 191 G HN 1.000 nan 8.290 nan 0.000 0.486 192 G N -0.648 108.106 108.800 -0.077 0.000 2.653 192 G HA2 0.412 4.684 3.960 0.521 0.000 0.265 192 G HA3 0.412 4.684 3.960 0.521 0.000 0.265 192 G C 1.315 176.210 174.900 -0.009 0.000 1.237 192 G CA 0.830 45.904 45.100 -0.045 0.000 0.946 192 G HN 0.879 nan 8.290 nan 0.000 0.522 193 S N 0.268 115.963 115.700 -0.008 0.000 2.374 193 S HA -0.192 4.591 4.470 0.521 0.000 0.227 193 S C 2.021 176.650 174.600 0.048 0.000 1.037 193 S CA 2.028 60.232 58.200 0.006 0.000 1.024 193 S CB -0.278 62.913 63.200 -0.015 0.000 0.861 193 S HN 0.823 nan 8.310 nan 0.000 0.456 194 D N 0.258 120.680 120.400 0.036 0.000 2.363 194 D HA -0.051 4.901 4.640 0.521 0.000 0.220 194 D C 1.402 177.743 176.300 0.069 0.000 0.994 194 D CA 0.419 54.447 54.000 0.047 0.000 0.890 194 D CB -0.319 40.492 40.800 0.018 0.000 0.906 194 D HN 0.237 nan 8.370 nan 0.000 0.530 195 Q N -0.775 119.069 119.800 0.073 0.000 2.360 195 Q HA 0.014 4.667 4.340 0.521 0.000 0.202 195 Q C 1.404 177.469 176.000 0.109 0.000 0.915 195 Q CA -0.184 55.655 55.803 0.060 0.000 0.943 195 Q CB -0.320 28.414 28.738 -0.007 0.000 1.064 195 Q HN 0.556 nan 8.270 nan 0.000 0.511 196 W N 1.476 122.764 121.300 -0.020 0.000 2.301 196 W HA -0.263 4.710 4.660 0.521 0.000 0.325 196 W C 1.695 178.225 176.519 0.018 0.000 1.250 196 W CA 2.070 59.414 57.345 -0.002 0.000 1.261 196 W CB -0.550 28.908 29.460 -0.003 0.000 1.157 196 W HN 0.243 nan 8.180 nan 0.000 0.473 197 G N 0.680 109.514 108.800 0.058 0.000 2.476 197 G HA2 -0.374 3.899 3.960 0.521 0.000 0.218 197 G HA3 -0.374 3.899 3.960 0.521 0.000 0.218 197 G C 1.309 176.158 174.900 -0.084 0.000 1.164 197 G CA 1.448 46.514 45.100 -0.055 0.000 0.768 197 G HN 0.267 nan 8.290 nan 0.000 0.560 198 N N 0.414 119.098 118.700 -0.027 0.000 2.188 198 N HA 0.012 5.065 4.740 0.521 0.000 0.184 198 N C 2.230 177.744 175.510 0.007 0.000 1.018 198 N CA 0.629 53.688 53.050 0.015 0.000 0.858 198 N CB -0.193 38.341 38.487 0.078 0.000 0.989 198 N HN 0.391 nan 8.380 nan 0.000 0.426 199 I N 0.605 121.131 120.570 -0.074 0.000 2.233 199 I HA -0.213 4.269 4.170 0.521 0.000 0.243 199 I C 2.245 178.318 176.117 -0.073 0.000 1.093 199 I CA 1.407 62.653 61.300 -0.091 0.000 1.380 199 I CB -0.650 37.233 38.000 -0.196 0.000 1.067 199 I HN 0.227 nan 8.210 nan 0.000 0.413 200 T N -0.683 113.695 114.554 -0.294 0.000 2.881 200 T HA -0.059 4.604 4.350 0.521 0.000 0.270 200 T C 1.912 176.631 174.700 0.032 0.000 1.068 200 T CA 0.937 62.884 62.100 -0.254 0.000 1.131 200 T CB -0.372 68.196 68.868 -0.499 0.000 0.871 200 T HN 0.333 nan 8.240 nan 0.000 0.479 201 A N 1.637 124.533 122.820 0.127 0.000 1.930 201 A HA 0.323 4.956 4.320 0.521 0.000 0.217 201 A C 2.685 180.441 177.584 0.287 0.000 1.175 201 A CA 1.377 53.608 52.037 0.322 0.000 0.627 201 A CB -1.461 17.641 19.000 0.171 0.000 0.815 201 A HN 0.599 nan 8.150 nan 0.000 0.443 202 G N -0.211 108.716 108.800 0.211 0.000 2.408 202 G HA2 -0.100 4.173 3.960 0.521 0.000 0.217 202 G HA3 -0.100 4.173 3.960 0.521 0.000 0.217 202 G C 1.535 176.382 174.900 -0.089 0.000 1.150 202 G CA 0.970 46.200 45.100 0.215 0.000 0.776 202 G HN 0.425 nan 8.290 nan 0.000 0.542 203 L N -0.140 121.022 121.223 -0.101 0.000 2.072 203 L HA 0.022 4.675 4.340 0.521 0.000 0.205 203 L C 2.750 179.467 176.870 -0.254 0.000 1.079 203 L CA 1.206 55.883 54.840 -0.272 0.000 0.752 203 L CB -0.279 41.674 42.059 -0.178 0.000 0.906 203 L HN 0.177 nan 8.230 nan 0.000 0.436 204 E N 0.677 120.792 120.200 -0.142 0.000 2.051 204 E HA -0.252 4.410 4.350 0.521 0.000 0.192 204 E C 2.002 178.391 176.600 -0.352 0.000 0.991 204 E CA 1.283 57.538 56.400 -0.241 0.000 0.799 204 E CB -0.270 29.280 29.700 -0.251 0.000 0.748 204 E HN 0.233 nan 8.360 nan 0.000 0.449 205 L N 0.087 121.182 121.223 -0.213 0.000 2.141 205 L HA -0.028 4.624 4.340 0.521 0.000 0.209 205 L C 2.068 178.718 176.870 -0.368 0.000 1.094 205 L CA 1.435 56.121 54.840 -0.256 0.000 0.763 205 L CB -0.276 41.840 42.059 0.096 0.000 0.908 205 L HN 0.247 nan 8.230 nan 0.000 0.437 206 I N -0.974 119.349 120.570 -0.411 0.000 2.193 206 I HA -0.266 4.216 4.170 0.521 0.000 0.240 206 I C 2.697 178.524 176.117 -0.483 0.000 1.084 206 I CA 1.249 62.218 61.300 -0.552 0.000 1.365 206 I CB -0.353 37.134 38.000 -0.855 0.000 1.064 206 I HN 0.266 nan 8.210 nan 0.000 0.410 207 R N 1.687 121.929 120.500 -0.430 0.000 2.097 207 R HA -0.219 4.434 4.340 0.521 0.000 0.236 207 R C 2.204 178.299 176.300 -0.341 0.000 1.135 207 R CA 1.840 57.730 56.100 -0.349 0.000 0.934 207 R CB -0.132 29.991 30.300 -0.295 0.000 0.846 207 R HN 0.237 nan 8.270 nan 0.000 0.431 208 K N -0.946 119.209 120.400 -0.409 0.000 2.362 208 K HA -0.058 4.574 4.320 0.521 0.000 0.200 208 K C 1.499 177.786 176.600 -0.522 0.000 1.046 208 K CA 1.517 57.528 56.287 -0.460 0.000 0.952 208 K CB 0.207 32.351 32.500 -0.592 0.000 0.753 208 K HN 0.300 nan 8.250 nan 0.000 0.466 209 T N 0.119 114.377 114.554 -0.493 0.000 3.015 209 T HA 0.097 4.759 4.350 0.521 0.000 0.250 209 T C 1.379 175.938 174.700 -0.236 0.000 1.057 209 T CA 0.361 62.234 62.100 -0.378 0.000 1.066 209 T CB 0.389 69.038 68.868 -0.365 0.000 0.959 209 T HN 0.041 nan 8.240 nan 0.000 0.488 210 K N 0.358 120.610 120.400 -0.246 0.000 2.424 210 K HA 0.404 5.036 4.320 0.521 0.000 0.200 210 K C 1.274 177.781 176.600 -0.156 0.000 1.279 210 K CA 0.638 56.819 56.287 -0.176 0.000 0.918 210 K CB -0.112 32.277 32.500 -0.185 0.000 1.287 210 K HN 0.356 nan 8.250 nan 0.000 0.502 215 A N 0.175 122.655 122.820 -0.567 0.000 2.413 215 A HA 0.929 5.562 4.320 0.521 0.000 0.307 215 A C -1.093 176.062 177.584 -0.716 0.000 1.087 215 A CA -0.612 51.164 52.037 -0.435 0.000 0.750 215 A CB 1.015 19.845 19.000 -0.283 0.000 1.296 215 A HN 0.577 nan 8.150 nan 0.000 0.423 216 F N -0.104 119.950 119.950 0.174 0.000 2.618 216 F HA 0.762 5.603 4.527 0.522 0.000 0.332 216 F C 0.832 176.733 175.800 0.169 0.000 1.061 216 F CA -0.511 57.573 58.000 0.140 0.000 0.974 216 F CB 2.495 41.555 39.000 0.101 0.000 1.310 216 F HN 0.747 nan 8.300 nan 0.000 0.491 217 G N 1.154 110.130 108.800 0.293 0.000 2.687 217 G HA2 0.631 4.904 3.960 0.521 0.000 0.301 217 G HA3 0.631 4.904 3.960 0.521 0.000 0.301 217 G C -2.378 172.647 174.900 0.209 0.000 1.416 217 G CA -0.585 44.594 45.100 0.131 0.000 1.005 217 G HN 0.718 nan 8.290 nan 0.000 0.509 218 L N 2.201 123.501 121.223 0.129 0.000 2.408 218 L HA 0.882 5.535 4.340 0.521 0.000 0.268 218 L C -0.063 176.876 176.870 0.116 0.000 0.986 218 L CA -0.610 54.326 54.840 0.161 0.000 0.820 218 L CB 2.596 44.727 42.059 0.119 0.000 1.303 218 L HN 0.705 nan 8.230 nan 0.000 0.411 219 T N 2.399 117.040 114.554 0.145 0.000 2.887 219 T HA 0.619 5.281 4.350 0.521 0.000 0.288 219 T C -0.314 174.381 174.700 -0.009 0.000 1.021 219 T CA -0.801 61.346 62.100 0.078 0.000 1.000 219 T CB 1.527 70.491 68.868 0.160 0.000 1.034 219 T HN 0.378 nan 8.240 nan 0.000 0.467 220 I N 2.830 123.367 120.570 -0.054 0.000 2.428 220 I HA 0.406 4.888 4.170 0.521 0.000 0.296 220 I C -2.307 173.734 176.117 -0.126 0.000 0.985 220 I CA -2.820 58.404 61.300 -0.126 0.000 1.260 220 I CB 1.180 39.086 38.000 -0.156 0.000 1.389 220 I HN 0.441 nan 8.210 nan 0.000 0.484 221 P HA 0.192 nan 4.420 nan 0.000 0.274 221 P C -0.339 176.906 177.300 -0.093 0.000 1.237 221 P CA -0.578 62.454 63.100 -0.114 0.000 0.793 221 P CB 1.071 32.707 31.700 -0.107 0.000 0.977 222 L N 1.984 123.187 121.223 -0.033 0.000 2.426 222 L HA 0.123 4.776 4.340 0.521 0.000 0.271 222 L C -0.301 176.592 176.870 0.040 0.000 1.169 222 L CA -0.558 54.285 54.840 0.005 0.000 0.836 222 L CB 0.633 42.704 42.059 0.021 0.000 1.112 222 L HN 0.076 nan 8.230 nan 0.000 0.465 223 V N 3.264 123.189 119.914 0.019 0.000 2.572 223 V HA 0.163 4.596 4.120 0.521 0.000 0.291 223 V C 0.701 176.849 176.094 0.091 0.000 1.039 223 V CA -0.352 61.956 62.300 0.013 0.000 1.055 223 V CB 0.719 32.259 31.823 -0.472 0.000 0.969 223 V HN 0.908 nan 8.190 nan 0.000 0.482 224 T N 2.488 117.112 114.554 0.116 0.000 2.945 224 T HA 0.678 5.341 4.350 0.521 0.000 0.286 224 T C -0.598 174.204 174.700 0.170 0.000 1.025 224 T CA -1.025 61.147 62.100 0.120 0.000 1.039 224 T CB 1.796 70.699 68.868 0.057 0.000 1.068 224 T HN 0.618 nan 8.240 nan 0.000 0.497 225 K N 0.232 120.709 120.400 0.127 0.000 2.316 225 K HA 0.663 5.295 4.320 0.521 0.000 0.251 225 K C 0.933 177.541 176.600 0.014 0.000 0.934 225 K CA -1.005 55.336 56.287 0.090 0.000 0.802 225 K CB 2.012 34.586 32.500 0.123 0.000 1.171 225 K HN 0.645 nan 8.250 nan 0.000 0.426 226 A N 1.620 124.419 122.820 -0.034 0.000 2.015 226 A HA -0.167 4.466 4.320 0.521 0.000 0.219 226 A C 1.446 179.012 177.584 -0.029 0.000 1.163 226 A CA 1.955 53.965 52.037 -0.045 0.000 0.646 226 A CB -0.427 18.531 19.000 -0.071 0.000 0.806 226 A HN 0.888 nan 8.150 nan 0.000 0.448 227 D N -1.676 118.710 120.400 -0.023 0.000 2.347 227 D HA 0.189 5.141 4.640 0.521 0.000 0.215 227 D C 1.220 177.516 176.300 -0.006 0.000 0.976 227 D CA 1.018 55.007 54.000 -0.018 0.000 0.884 227 D CB -0.716 40.071 40.800 -0.022 0.000 0.915 227 D HN 0.804 nan 8.370 nan 0.000 0.526 228 G N 0.205 109.008 108.800 0.005 0.000 2.143 228 G HA2 -0.264 4.009 3.960 0.521 0.000 0.248 228 G HA3 -0.264 4.009 3.960 0.521 0.000 0.248 228 G C 0.453 175.364 174.900 0.018 0.000 0.991 228 G CA 0.802 45.909 45.100 0.012 0.000 0.689 228 G HN 0.833 nan 8.290 nan 0.000 0.522 229 T N -2.764 111.805 114.554 0.024 0.000 2.881 229 T HA 0.645 5.307 4.350 0.521 0.000 0.278 229 T C 0.138 174.868 174.700 0.050 0.000 0.982 229 T CA 0.184 62.297 62.100 0.022 0.000 0.989 229 T CB 1.972 70.844 68.868 0.006 0.000 1.058 229 T HN 0.657 nan 8.240 nan 0.000 0.529 230 K N 1.610 122.030 120.400 0.034 0.000 2.316 230 K HA 0.262 4.895 4.320 0.521 0.000 0.289 230 K C -0.199 176.450 176.600 0.082 0.000 1.070 230 K CA -0.786 55.535 56.287 0.055 0.000 0.928 230 K CB -1.093 31.409 32.500 0.004 0.000 1.039 230 K HN 0.569 nan 8.250 nan 0.000 0.480 231 F N 3.116 123.084 119.950 0.031 0.000 2.635 231 F HA 0.291 5.130 4.527 0.520 0.000 0.379 231 F C 1.473 177.260 175.800 -0.021 0.000 1.094 231 F CA 1.758 59.787 58.000 0.049 0.000 1.300 231 F CB 0.210 39.255 39.000 0.074 0.000 1.035 231 F HN 0.898 nan 8.300 nan 0.000 0.581 232 G N 2.436 110.695 108.800 -0.902 0.000 2.179 232 G HA2 -0.242 4.030 3.960 0.521 0.000 0.260 232 G HA3 -0.242 4.030 3.960 0.521 0.000 0.260 232 G C 0.174 174.747 174.900 -0.546 0.000 0.977 232 G CA 0.287 44.805 45.100 -0.969 0.000 0.641 232 G HN 1.164 nan 8.290 nan 0.000 0.533 233 K N 1.023 121.238 120.400 -0.309 0.000 2.183 233 K HA 0.698 5.331 4.320 0.521 0.000 0.272 233 K C 0.509 177.016 176.600 -0.155 0.000 1.113 233 K CA 0.681 56.838 56.287 -0.216 0.000 0.949 233 K CB 0.107 32.526 32.500 -0.135 0.000 1.365 233 K HN 0.512 nan 8.250 nan 0.000 0.420 234 T N 1.153 115.595 114.554 -0.187 0.000 2.912 234 T HA 0.485 5.147 4.350 0.521 0.000 0.280 234 T C 1.859 176.498 174.700 -0.101 0.000 0.989 234 T CA 0.152 62.180 62.100 -0.121 0.000 0.995 234 T CB 1.600 70.372 68.868 -0.160 0.000 1.077 234 T HN 0.711 nan 8.240 nan 0.000 0.531 235 E N 0.390 120.549 120.200 -0.067 0.000 2.216 235 E HA 0.069 4.731 4.350 0.521 0.000 0.192 235 E C 2.468 179.040 176.600 -0.047 0.000 0.988 235 E CA 1.379 57.749 56.400 -0.050 0.000 0.834 235 E CB -1.290 28.389 29.700 -0.034 0.000 0.772 235 E HN 0.801 nan 8.360 nan 0.000 0.479 236 S N -0.409 115.259 115.700 -0.054 0.000 2.402 236 S HA 0.402 5.185 4.470 0.521 0.000 0.229 236 S C 1.745 176.313 174.600 -0.054 0.000 1.021 236 S CA 1.709 59.883 58.200 -0.043 0.000 0.974 236 S CB -0.274 62.898 63.200 -0.047 0.000 0.800 236 S HN 1.688 nan 8.310 nan 0.000 0.484 237 G N -1.005 107.730 108.800 -0.108 0.000 2.447 237 G HA2 0.049 4.322 3.960 0.521 0.000 0.220 237 G HA3 0.049 4.322 3.960 0.521 0.000 0.220 237 G C -0.284 174.453 174.900 -0.272 0.000 1.261 237 G CA -0.306 44.714 45.100 -0.134 0.000 1.000 237 G HN 0.621 nan 8.290 nan 0.000 0.515 238 T N 1.535 115.862 114.554 -0.378 0.000 2.928 238 T HA 0.388 5.051 4.350 0.521 0.000 0.305 238 T C 0.892 175.122 174.700 -0.783 0.000 1.035 238 T CA 0.173 61.805 62.100 -0.780 0.000 1.145 238 T CB 0.346 68.425 68.868 -1.314 0.000 0.963 238 T HN 0.513 nan 8.240 nan 0.000 0.545 239 I N 4.062 124.157 120.570 -0.791 0.000 2.256 239 I HA 0.197 4.679 4.170 0.521 0.000 0.294 239 I C 0.158 176.100 176.117 -0.291 0.000 1.127 239 I CA -1.001 59.977 61.300 -0.537 0.000 1.247 239 I CB -0.801 36.635 38.000 -0.940 0.000 1.460 239 I HN 0.682 nan 8.210 nan 0.000 0.511 240 W N 5.603 126.949 121.300 0.077 0.000 2.086 240 W HA 0.267 5.239 4.660 0.520 0.000 0.355 240 W C 1.264 177.919 176.519 0.225 0.000 1.313 240 W CA -0.630 56.807 57.345 0.154 0.000 1.358 240 W CB 0.519 30.032 29.460 0.088 0.000 1.166 240 W HN 0.297 nan 8.180 nan 0.000 0.630 241 L N 0.620 122.108 121.223 0.441 0.000 2.616 241 L HA 0.093 4.746 4.340 0.521 0.000 0.229 241 L C 0.315 177.306 176.870 0.201 0.000 1.110 241 L CA 0.094 55.068 54.840 0.224 0.000 0.884 241 L CB -0.438 41.742 42.059 0.202 0.000 1.115 241 L HN 0.345 nan 8.230 nan 0.000 0.481 242 D N 1.662 122.213 120.400 0.252 0.000 2.295 242 D HA 0.024 4.976 4.640 0.521 0.000 0.248 242 D C 1.125 177.529 176.300 0.173 0.000 1.154 242 D CA -0.227 53.860 54.000 0.146 0.000 0.857 242 D CB 1.413 42.236 40.800 0.037 0.000 1.117 242 D HN 0.148 nan 8.370 nan 0.000 0.468 243 K N 2.795 123.280 120.400 0.141 0.000 2.442 243 K HA -0.048 4.585 4.320 0.521 0.000 0.198 243 K C 0.644 177.254 176.600 0.017 0.000 1.042 243 K CA 0.929 57.234 56.287 0.029 0.000 0.958 243 K CB 0.194 32.641 32.500 -0.089 0.000 0.766 243 K HN 0.408 nan 8.250 nan 0.000 0.474 244 E N 0.776 120.988 120.200 0.020 0.000 2.474 244 E HA 0.025 4.687 4.350 0.521 0.000 0.194 244 E C 1.043 177.638 176.600 -0.008 0.000 1.041 244 E CA 0.266 56.666 56.400 -0.001 0.000 0.874 244 E CB 0.422 30.109 29.700 -0.022 0.000 0.914 244 E HN 0.399 nan 8.360 nan 0.000 0.498 245 K N -0.222 120.182 120.400 0.007 0.000 2.329 245 K HA 0.123 4.756 4.320 0.521 0.000 0.198 245 K C 0.402 177.094 176.600 0.154 0.000 1.085 245 K CA 0.628 56.905 56.287 -0.016 0.000 0.961 245 K CB 1.000 33.339 32.500 -0.268 0.000 0.971 245 K HN -0.190 nan 8.250 nan 0.000 0.502 246 T N 2.112 116.795 114.554 0.216 0.000 2.985 246 T HA 0.140 4.803 4.350 0.521 0.000 0.315 246 T C -0.581 174.225 174.700 0.177 0.000 1.001 246 T CA -0.626 61.622 62.100 0.247 0.000 1.016 246 T CB 1.491 70.566 68.868 0.345 0.000 0.993 246 T HN 0.200 nan 8.240 nan 0.000 0.454 247 S N 3.721 119.499 115.700 0.129 0.000 2.584 247 S HA 0.229 5.012 4.470 0.521 0.000 0.270 247 S C -1.671 172.963 174.600 0.057 0.000 1.346 247 S CA -0.913 57.324 58.200 0.062 0.000 1.018 247 S CB 0.688 63.958 63.200 0.118 0.000 0.899 247 S HN 0.265 nan 8.310 nan 0.000 0.542 248 P HA -0.137 nan 4.420 nan 0.000 0.216 248 P C 1.217 178.666 177.300 0.250 0.000 1.150 248 P CA 1.157 64.204 63.100 -0.088 0.000 0.843 248 P CB -0.194 31.372 31.700 -0.224 0.000 0.787 249 Y N 1.328 121.698 120.300 0.117 0.000 2.145 249 Y HA -0.193 4.670 4.550 0.521 0.000 0.286 249 Y C 2.047 178.104 175.900 0.262 0.000 1.145 249 Y CA 1.657 59.853 58.100 0.159 0.000 1.148 249 Y CB -0.855 37.648 38.460 0.072 0.000 0.981 249 Y HN -0.017 nan 8.280 nan 0.000 0.507 250 E N -0.701 119.468 120.200 -0.053 0.000 2.072 250 E HA -0.196 4.466 4.350 0.521 0.000 0.191 250 E C 2.004 178.646 176.600 0.069 0.000 0.985 250 E CA 1.242 57.588 56.400 -0.090 0.000 0.801 250 E CB -0.458 29.281 29.700 0.065 0.000 0.750 250 E HN 0.517 nan 8.360 nan 0.000 0.452 251 F N 0.660 120.674 119.950 0.107 0.000 2.075 251 F HA -0.284 4.555 4.527 0.520 0.000 0.297 251 F C 2.309 178.333 175.800 0.373 0.000 1.113 251 F CA 1.743 59.894 58.000 0.251 0.000 1.218 251 F CB -0.516 38.752 39.000 0.447 0.000 0.984 251 F HN 0.028 nan 8.300 nan 0.000 0.472 252 Y N 0.950 121.493 120.300 0.406 0.000 2.114 252 Y HA -0.318 4.545 4.550 0.521 0.000 0.282 252 Y C 2.551 178.533 175.900 0.136 0.000 1.165 252 Y CA 2.194 60.484 58.100 0.316 0.000 1.148 252 Y CB -0.611 38.003 38.460 0.257 0.000 0.972 252 Y HN 0.109 nan 8.280 nan 0.000 0.504 253 Q N -0.353 119.473 119.800 0.043 0.000 2.084 253 Q HA -0.221 4.432 4.340 0.521 0.000 0.202 253 Q C 2.267 178.167 176.000 -0.167 0.000 0.978 253 Q CA 1.908 57.641 55.803 -0.116 0.000 0.844 253 Q CB -1.057 27.535 28.738 -0.243 0.000 0.898 253 Q HN 0.651 nan 8.270 nan 0.000 0.426 254 F N -0.188 119.566 119.950 -0.328 0.000 2.065 254 F HA -0.264 4.576 4.527 0.521 0.000 0.298 254 F C 1.771 177.275 175.800 -0.494 0.000 1.112 254 F CA 1.743 59.444 58.000 -0.497 0.000 1.212 254 F CB -0.598 37.937 39.000 -0.776 0.000 0.975 254 F HN 0.069 nan 8.300 nan 0.000 0.476 255 W N 0.083 121.154 121.300 -0.381 0.000 2.381 255 W HA -0.071 4.901 4.660 0.520 0.000 0.301 255 W C 2.471 178.776 176.519 -0.357 0.000 1.205 255 W CA 0.926 58.038 57.345 -0.388 0.000 1.285 255 W CB -0.625 28.687 29.460 -0.246 0.000 1.133 255 W HN 0.024 nan 8.180 nan 0.000 0.521 256 I N 0.953 121.413 120.570 -0.183 0.000 2.454 256 I HA -0.281 4.201 4.170 0.521 0.000 0.254 256 I C 0.913 176.927 176.117 -0.173 0.000 1.156 256 I CA 1.498 62.666 61.300 -0.221 0.000 1.433 256 I CB -0.263 37.521 38.000 -0.359 0.000 1.082 256 I HN 0.014 nan 8.210 nan 0.000 0.432 257 N N -0.317 118.247 118.700 -0.227 0.000 2.362 257 N HA 0.023 5.075 4.740 0.521 0.000 0.204 257 N C -0.209 175.148 175.510 -0.255 0.000 1.166 257 N CA -0.130 52.788 53.050 -0.220 0.000 0.831 257 N CB 0.130 38.479 38.487 -0.229 0.000 1.008 257 N HN 0.190 nan 8.380 nan 0.000 0.472 258 T N 0.726 115.143 114.554 -0.229 0.000 2.916 258 T HA -0.055 4.608 4.350 0.521 0.000 0.303 258 T C 0.097 174.683 174.700 -0.189 0.000 1.025 258 T CA -0.077 61.899 62.100 -0.206 0.000 1.142 258 T CB 0.868 69.679 68.868 -0.096 0.000 0.947 258 T HN 0.114 nan 8.240 nan 0.000 0.544 259 D N 1.732 122.007 120.400 -0.208 0.000 2.382 259 D HA 0.021 4.973 4.640 0.521 0.000 0.245 259 D C 0.921 177.108 176.300 -0.189 0.000 1.120 259 D CA -0.565 53.332 54.000 -0.172 0.000 0.890 259 D CB 0.831 41.541 40.800 -0.150 0.000 1.201 259 D HN 0.359 nan 8.370 nan 0.000 0.433 260 D N 2.804 123.120 120.400 -0.139 0.000 2.149 260 D HA -0.191 4.762 4.640 0.521 0.000 0.194 260 D C 1.919 178.131 176.300 -0.147 0.000 1.001 260 D CA 1.258 55.184 54.000 -0.123 0.000 0.849 260 D CB 0.064 40.812 40.800 -0.086 0.000 0.939 260 D HN 0.453 nan 8.370 nan 0.000 0.449 261 R N 0.249 120.659 120.500 -0.151 0.000 2.120 261 R HA -0.073 4.580 4.340 0.521 0.000 0.234 261 R C 1.423 177.585 176.300 -0.230 0.000 1.123 261 R CA 1.268 57.274 56.100 -0.156 0.000 0.975 261 R CB 0.054 30.277 30.300 -0.127 0.000 0.866 261 R HN 0.243 nan 8.270 nan 0.000 0.446 262 D N -0.673 119.520 120.400 -0.344 0.000 2.338 262 D HA -0.036 4.916 4.640 0.521 0.000 0.208 262 D C 1.793 177.675 176.300 -0.697 0.000 0.997 262 D CA 0.304 53.938 54.000 -0.611 0.000 0.880 262 D CB -0.339 39.895 40.800 -0.942 0.000 0.980 262 D HN -0.039 nan 8.370 nan 0.000 0.509 263 V N 1.978 121.617 119.914 -0.459 0.000 2.277 263 V HA -0.273 4.160 4.120 0.521 0.000 0.253 263 V C 2.149 178.142 176.094 -0.169 0.000 1.067 263 V CA 1.499 63.639 62.300 -0.267 0.000 1.047 263 V CB -0.301 31.435 31.823 -0.145 0.000 0.649 263 V HN 0.113 nan 8.190 nan 0.000 0.447 264 I N -0.046 120.421 120.570 -0.171 0.000 2.315 264 I HA -0.184 4.299 4.170 0.521 0.000 0.248 264 I C 2.568 178.577 176.117 -0.180 0.000 1.117 264 I CA 2.100 63.323 61.300 -0.128 0.000 1.404 264 I CB -1.471 36.467 38.000 -0.103 0.000 1.071 264 I HN 0.432 nan 8.210 nan 0.000 0.419 265 R N 0.186 120.527 120.500 -0.265 0.000 2.115 265 R HA -0.184 4.468 4.340 0.521 0.000 0.230 265 R C 2.235 178.309 176.300 -0.377 0.000 1.111 265 R CA 1.318 57.180 56.100 -0.398 0.000 0.976 265 R CB -0.130 29.883 30.300 -0.478 0.000 0.870 265 R HN 0.168 nan 8.270 nan 0.000 0.445 266 Y N 0.806 120.937 120.300 -0.281 0.000 2.337 266 Y HA -0.013 4.849 4.550 0.521 0.000 0.293 266 Y C 2.091 178.041 175.900 0.082 0.000 1.123 266 Y CA 0.191 58.297 58.100 0.011 0.000 1.201 266 Y CB -0.566 38.059 38.460 0.277 0.000 1.011 266 Y HN 0.026 nan 8.280 nan 0.000 0.545 267 L N -0.035 121.275 121.223 0.144 0.000 2.012 267 L HA -0.270 4.383 4.340 0.521 0.000 0.210 267 L C 2.382 179.276 176.870 0.040 0.000 1.073 267 L CA 1.640 56.531 54.840 0.086 0.000 0.748 267 L CB -0.468 41.619 42.059 0.048 0.000 0.891 267 L HN 0.122 nan 8.230 nan 0.000 0.431 268 K N -0.990 119.391 120.400 -0.031 0.000 2.026 268 K HA -0.201 4.432 4.320 0.521 0.000 0.208 268 K C 2.163 178.741 176.600 -0.038 0.000 1.048 268 K CA 1.517 57.751 56.287 -0.089 0.000 0.929 268 K CB -0.292 32.045 32.500 -0.272 0.000 0.713 268 K HN 0.138 nan 8.250 nan 0.000 0.439 269 Y N -0.216 119.881 120.300 -0.339 0.000 2.133 269 Y HA -0.119 4.743 4.550 0.521 0.000 0.287 269 Y C 2.012 177.504 175.900 -0.681 0.000 1.134 269 Y CA 0.978 58.723 58.100 -0.592 0.000 1.133 269 Y CB -0.548 37.342 38.460 -0.951 0.000 0.987 269 Y HN -0.021 nan 8.280 nan 0.000 0.502 270 F N -0.874 119.085 119.950 0.015 0.000 2.746 270 F HA 0.156 4.995 4.527 0.520 0.000 0.297 270 F C 1.143 176.873 175.800 -0.117 0.000 1.113 270 F CA 0.258 58.209 58.000 -0.083 0.000 1.367 270 F CB -0.440 38.456 39.000 -0.173 0.000 1.111 270 F HN -0.152 nan 8.300 nan 0.000 0.590 271 T N -3.499 111.057 114.554 0.004 0.000 2.950 271 T HA 0.396 5.059 4.350 0.521 0.000 0.288 271 T C -0.107 174.487 174.700 -0.176 0.000 1.035 271 T CA -0.443 61.672 62.100 0.026 0.000 1.028 271 T CB 1.231 70.153 68.868 0.090 0.000 1.109 271 T HN -0.041 nan 8.240 nan 0.000 0.514 272 F N 0.536 120.538 119.950 0.088 0.000 2.668 272 F HA 0.424 5.263 4.527 0.521 0.000 0.297 272 F C 0.573 176.419 175.800 0.077 0.000 1.124 272 F CA -0.676 57.372 58.000 0.080 0.000 1.353 272 F CB 0.053 39.097 39.000 0.074 0.000 0.992 272 F HN 0.232 nan 8.300 nan 0.000 0.524 273 L N 0.736 122.058 121.223 0.166 0.000 2.426 273 L HA 0.171 4.824 4.340 0.521 0.000 0.271 273 L C 1.113 178.059 176.870 0.127 0.000 1.169 273 L CA -0.415 54.506 54.840 0.136 0.000 0.836 273 L CB 0.834 42.964 42.059 0.118 0.000 1.112 273 L HN 0.227 nan 8.230 nan 0.000 0.465 274 S N 2.462 118.220 115.700 0.097 0.000 2.617 274 S HA 0.039 4.821 4.470 0.521 0.000 0.259 274 S C 0.941 175.573 174.600 0.054 0.000 1.301 274 S CA -0.364 57.867 58.200 0.052 0.000 0.984 274 S CB 1.045 64.251 63.200 0.010 0.000 0.954 274 S HN 0.724 nan 8.310 nan 0.000 0.572 275 K N 0.224 120.565 120.400 -0.099 0.000 2.097 275 K HA -0.084 4.549 4.320 0.521 0.000 0.205 275 K C 2.150 178.692 176.600 -0.098 0.000 1.050 275 K CA 1.431 57.543 56.287 -0.292 0.000 0.938 275 K CB -0.333 31.655 32.500 -0.853 0.000 0.718 275 K HN 0.660 nan 8.250 nan 0.000 0.442 276 E N 0.425 120.573 120.200 -0.087 0.000 2.152 276 E HA -0.125 4.538 4.350 0.521 0.000 0.192 276 E C 1.714 178.323 176.600 0.016 0.000 0.983 276 E CA 1.257 57.635 56.400 -0.037 0.000 0.818 276 E CB -0.118 29.555 29.700 -0.046 0.000 0.758 276 E HN 0.514 nan 8.360 nan 0.000 0.467 277 E N 0.049 120.270 120.200 0.035 0.000 2.046 277 E HA -0.041 4.622 4.350 0.521 0.000 0.190 277 E C 2.221 178.870 176.600 0.082 0.000 0.982 277 E CA 1.100 57.533 56.400 0.056 0.000 0.800 277 E CB -0.204 29.534 29.700 0.064 0.000 0.756 277 E HN 0.354 nan 8.360 nan 0.000 0.449 278 I N 1.289 121.936 120.570 0.129 0.000 2.286 278 I HA -0.266 4.217 4.170 0.521 0.000 0.248 278 I C 2.203 178.410 176.117 0.150 0.000 1.115 278 I CA 1.243 62.643 61.300 0.167 0.000 1.392 278 I CB -0.211 37.962 38.000 0.288 0.000 1.065 278 I HN 0.108 nan 8.210 nan 0.000 0.418 279 E N 0.873 121.165 120.200 0.152 0.000 2.072 279 E HA -0.197 4.466 4.350 0.521 0.000 0.191 279 E C 2.394 179.034 176.600 0.067 0.000 0.985 279 E CA 1.201 57.671 56.400 0.117 0.000 0.801 279 E CB -0.183 29.571 29.700 0.090 0.000 0.750 279 E HN 0.513 nan 8.360 nan 0.000 0.452 280 A N 1.142 123.992 122.820 0.051 0.000 1.908 280 A HA -0.189 4.444 4.320 0.521 0.000 0.218 280 A C 2.164 179.769 177.584 0.034 0.000 1.181 280 A CA 1.179 53.237 52.037 0.035 0.000 0.627 280 A CB -0.684 18.335 19.000 0.031 0.000 0.818 280 A HN 0.166 nan 8.150 nan 0.000 0.445 281 L N -1.031 120.217 121.223 0.041 0.000 2.201 281 L HA -0.175 4.478 4.340 0.521 0.000 0.212 281 L C 2.559 179.442 176.870 0.021 0.000 1.105 281 L CA 1.589 56.448 54.840 0.032 0.000 0.775 281 L CB -0.310 41.772 42.059 0.037 0.000 0.913 281 L HN 0.605 nan 8.230 nan 0.000 0.440 282 E N -0.354 119.863 120.200 0.028 0.000 2.072 282 E HA -0.250 4.413 4.350 0.521 0.000 0.191 282 E C 2.167 178.773 176.600 0.010 0.000 0.985 282 E CA 0.968 57.377 56.400 0.015 0.000 0.801 282 E CB 0.202 29.919 29.700 0.029 0.000 0.750 282 E HN 0.362 nan 8.360 nan 0.000 0.452 283 Q N 0.013 119.823 119.800 0.017 0.000 2.079 283 Q HA -0.124 4.529 4.340 0.521 0.000 0.200 283 Q C 2.243 178.248 176.000 0.008 0.000 0.974 283 Q CA 2.236 58.046 55.803 0.012 0.000 0.840 283 Q CB -0.448 28.299 28.738 0.015 0.000 0.898 283 Q HN 0.485 nan 8.270 nan 0.000 0.430 284 E N 0.568 120.774 120.200 0.010 0.000 2.106 284 E HA -0.117 4.546 4.350 0.521 0.000 0.192 284 E C 1.771 178.372 176.600 0.002 0.000 0.984 284 E CA 1.286 57.691 56.400 0.008 0.000 0.806 284 E CB -0.846 28.862 29.700 0.013 0.000 0.750 284 E HN 0.317 nan 8.360 nan 0.000 0.458 285 L N 0.304 121.526 121.223 -0.003 0.000 2.093 285 L HA -0.009 4.644 4.340 0.521 0.000 0.208 285 L C 2.530 179.391 176.870 -0.015 0.000 1.085 285 L CA 2.583 57.415 54.840 -0.013 0.000 0.755 285 L CB -0.288 41.758 42.059 -0.022 0.000 0.904 285 L HN 0.366 nan 8.230 nan 0.000 0.435 286 R N -0.872 119.621 120.500 -0.011 0.000 2.062 286 R HA -0.122 4.531 4.340 0.521 0.000 0.229 286 R C 2.143 178.438 176.300 -0.008 0.000 1.128 286 R CA 1.558 57.652 56.100 -0.011 0.000 0.960 286 R CB -0.228 30.068 30.300 -0.007 0.000 0.855 286 R HN 0.364 nan 8.270 nan 0.000 0.432 287 E N -0.686 119.512 120.200 -0.004 0.000 2.107 287 E HA 0.049 4.712 4.350 0.521 0.000 0.191 287 E C 0.270 176.869 176.600 -0.002 0.000 0.982 287 E CA 0.976 57.375 56.400 -0.002 0.000 0.809 287 E CB 0.574 30.275 29.700 0.001 0.000 0.756 287 E HN 0.558 nan 8.360 nan 0.000 0.459 288 A N 0.483 123.301 122.820 -0.002 0.000 3.370 288 A HA 0.404 5.036 4.320 0.521 0.000 0.295 288 A C -2.114 175.467 177.584 -0.004 0.000 1.030 288 A CA -0.910 51.126 52.037 -0.002 0.000 0.883 288 A CB 0.615 19.617 19.000 0.003 0.000 1.191 288 A HN 0.124 nan 8.150 nan 0.000 0.507 289 P HA 0.058 nan 4.420 nan 0.000 0.237 289 P C 0.949 178.241 177.300 -0.015 0.000 1.178 289 P CA 1.600 64.691 63.100 -0.016 0.000 0.766 289 P CB 0.283 31.970 31.700 -0.022 0.000 0.876 290 E N 0.519 120.714 120.200 -0.008 0.000 2.400 290 E HA -0.016 4.647 4.350 0.521 0.000 0.195 290 E C 2.025 178.625 176.600 0.000 0.000 1.012 290 E CA 0.452 56.849 56.400 -0.006 0.000 0.875 290 E CB -0.818 28.880 29.700 -0.003 0.000 0.859 290 E HN 0.055 nan 8.360 nan 0.000 0.498 291 K N -0.465 119.937 120.400 0.003 0.000 2.148 291 K HA 0.004 4.637 4.320 0.521 0.000 0.204 291 K C 0.971 177.578 176.600 0.012 0.000 1.050 291 K CA 0.558 56.851 56.287 0.010 0.000 0.942 291 K CB -0.410 32.097 32.500 0.011 0.000 0.724 291 K HN 0.574 nan 8.250 nan 0.000 0.446 292 R N -1.803 118.699 120.500 0.003 0.000 3.422 292 R HA -0.234 4.419 4.340 0.521 0.000 0.267 292 R C 1.041 177.345 176.300 0.006 0.000 1.074 292 R CA 0.330 56.428 56.100 -0.003 0.000 0.718 292 R CB -2.184 28.111 30.300 -0.007 0.000 1.157 292 R HN 0.457 nan 8.270 nan 0.000 0.440 293 A N 0.205 123.031 122.820 0.011 0.000 1.930 293 A HA -0.005 4.627 4.320 0.521 0.000 0.217 293 A C 2.235 179.831 177.584 0.019 0.000 1.175 293 A CA 1.626 53.675 52.037 0.021 0.000 0.627 293 A CB -0.197 18.817 19.000 0.022 0.000 0.815 293 A HN 0.613 nan 8.150 nan 0.000 0.443 294 A N -0.866 121.958 122.820 0.007 0.000 1.873 294 A HA -0.150 4.483 4.320 0.521 0.000 0.215 294 A C 2.108 179.695 177.584 0.004 0.000 1.186 294 A CA 1.841 53.882 52.037 0.006 0.000 0.616 294 A CB -0.527 18.466 19.000 -0.011 0.000 0.823 294 A HN 0.495 nan 8.150 nan 0.000 0.442 295 Q N -0.156 119.637 119.800 -0.011 0.000 2.084 295 Q HA -0.124 4.529 4.340 0.521 0.000 0.202 295 Q C 2.358 178.342 176.000 -0.025 0.000 0.978 295 Q CA 2.300 58.089 55.803 -0.023 0.000 0.844 295 Q CB -0.251 28.459 28.738 -0.047 0.000 0.898 295 Q HN 0.542 nan 8.270 nan 0.000 0.426 296 K N -0.669 119.729 120.400 -0.003 0.000 2.097 296 K HA -0.051 4.582 4.320 0.521 0.000 0.205 296 K C 2.366 178.994 176.600 0.047 0.000 1.050 296 K CA 1.504 57.804 56.287 0.022 0.000 0.938 296 K CB -1.148 31.398 32.500 0.077 0.000 0.718 296 K HN 0.454 nan 8.250 nan 0.000 0.442 297 T N 1.733 116.314 114.554 0.046 0.000 2.746 297 T HA -0.108 4.555 4.350 0.521 0.000 0.267 297 T C 1.818 176.542 174.700 0.040 0.000 1.039 297 T CA 1.472 63.606 62.100 0.056 0.000 1.142 297 T CB -0.388 68.512 68.868 0.053 0.000 0.866 297 T HN 0.165 nan 8.240 nan 0.000 0.444 298 L N 1.646 122.879 121.223 0.017 0.000 1.994 298 L HA 0.060 4.713 4.340 0.521 0.000 0.208 298 L C 2.688 179.499 176.870 -0.097 0.000 1.071 298 L CA 2.056 56.882 54.840 -0.025 0.000 0.745 298 L CB -1.147 40.932 42.059 0.033 0.000 0.892 298 L HN 0.223 nan 8.230 nan 0.000 0.431 299 A N -0.703 122.086 122.820 -0.052 0.000 1.917 299 A HA -0.271 4.362 4.320 0.521 0.000 0.219 299 A C 2.167 179.817 177.584 0.111 0.000 1.182 299 A CA 2.152 54.150 52.037 -0.064 0.000 0.633 299 A CB -0.745 18.007 19.000 -0.413 0.000 0.819 299 A HN 0.670 nan 8.150 nan 0.000 0.448 300 E N -0.808 119.490 120.200 0.164 0.000 2.072 300 E HA -0.139 4.524 4.350 0.521 0.000 0.190 300 E C 2.080 178.778 176.600 0.164 0.000 0.982 300 E CA 0.893 57.434 56.400 0.236 0.000 0.803 300 E CB -0.108 29.715 29.700 0.205 0.000 0.755 300 E HN 0.499 nan 8.360 nan 0.000 0.453 301 E N 0.520 120.780 120.200 0.100 0.000 2.017 301 E HA -0.147 4.516 4.350 0.521 0.000 0.193 301 E C 2.345 178.999 176.600 0.091 0.000 0.997 301 E CA 1.022 57.479 56.400 0.095 0.000 0.804 301 E CB -0.300 29.446 29.700 0.077 0.000 0.757 301 E HN 0.122 nan 8.360 nan 0.000 0.448 302 V N 1.102 120.998 119.914 -0.029 0.000 2.453 302 V HA -0.171 4.261 4.120 0.521 0.000 0.247 302 V C 2.318 178.552 176.094 0.233 0.000 1.048 302 V CA 1.964 64.230 62.300 -0.057 0.000 1.049 302 V CB -0.978 30.428 31.823 -0.695 0.000 0.672 302 V HN 0.228 nan 8.190 nan 0.000 0.457 303 T N -0.602 114.154 114.554 0.337 0.000 2.867 303 T HA -0.170 4.492 4.350 0.521 0.000 0.268 303 T C 1.937 176.803 174.700 0.276 0.000 1.057 303 T CA 1.251 63.653 62.100 0.502 0.000 1.136 303 T CB -0.144 69.105 68.868 0.634 0.000 0.874 303 T HN 0.400 nan 8.240 nan 0.000 0.466 304 K N 0.547 121.069 120.400 0.204 0.000 2.057 304 K HA 0.072 4.705 4.320 0.521 0.000 0.206 304 K C 2.236 178.879 176.600 0.071 0.000 1.050 304 K CA 0.779 57.143 56.287 0.128 0.000 0.935 304 K CB -0.304 32.263 32.500 0.111 0.000 0.715 304 K HN 0.274 nan 8.250 nan 0.000 0.439 305 L N 0.387 121.670 121.223 0.100 0.000 1.955 305 L HA -0.261 4.392 4.340 0.521 0.000 0.213 305 L C 2.340 179.193 176.870 -0.028 0.000 1.072 305 L CA 1.381 56.281 54.840 0.099 0.000 0.755 305 L CB -0.457 41.758 42.059 0.261 0.000 0.888 305 L HN 0.014 nan 8.230 nan 0.000 0.432 306 V N -1.446 118.467 119.914 -0.002 0.000 2.323 306 V HA -0.236 4.197 4.120 0.521 0.000 0.244 306 V C 2.010 177.809 176.094 -0.492 0.000 1.041 306 V CA 1.626 63.761 62.300 -0.275 0.000 1.025 306 V CB -0.611 30.963 31.823 -0.416 0.000 0.656 306 V HN 0.485 nan 8.190 nan 0.000 0.451 307 H N -0.838 118.173 119.070 -0.097 0.000 2.885 307 H HA 0.458 5.327 4.556 0.521 0.000 0.260 307 H C 1.138 176.439 175.328 -0.045 0.000 0.985 307 H CA 0.906 56.903 56.048 -0.086 0.000 1.210 307 H CB 1.049 30.768 29.762 -0.072 0.000 1.466 307 H HN 0.491 nan 8.280 nan 0.000 0.493 308 G N 1.410 110.254 108.800 0.073 0.000 2.663 308 G HA2 -0.208 4.064 3.960 0.521 0.000 0.686 308 G HA3 -0.208 4.064 3.960 0.521 0.000 0.686 308 G C 0.479 175.424 174.900 0.075 0.000 1.288 308 G CA -0.139 44.989 45.100 0.047 0.000 0.836 308 G HN 0.099 nan 8.290 nan 0.000 0.584 309 E N 0.489 120.721 120.200 0.054 0.000 2.085 309 E HA -0.154 4.509 4.350 0.521 0.000 0.194 309 E C 2.931 179.558 176.600 0.045 0.000 0.994 309 E CA 2.495 58.927 56.400 0.054 0.000 0.801 309 E CB -0.494 29.228 29.700 0.037 0.000 0.743 309 E HN 0.973 nan 8.360 nan 0.000 0.453 310 E N 0.868 121.087 120.200 0.033 0.000 2.051 310 E HA -0.114 4.549 4.350 0.521 0.000 0.192 310 E C 2.115 178.729 176.600 0.024 0.000 0.991 310 E CA 1.744 58.157 56.400 0.021 0.000 0.799 310 E CB -0.842 28.866 29.700 0.013 0.000 0.748 310 E HN 0.322 nan 8.360 nan 0.000 0.449 311 A N 0.139 122.983 122.820 0.039 0.000 1.933 311 A HA 0.099 4.732 4.320 0.521 0.000 0.218 311 A C 2.459 180.078 177.584 0.057 0.000 1.175 311 A CA 1.838 53.900 52.037 0.040 0.000 0.628 311 A CB -0.437 18.602 19.000 0.065 0.000 0.814 311 A HN 0.663 nan 8.150 nan 0.000 0.444 312 L N -0.332 120.944 121.223 0.088 0.000 2.093 312 L HA -0.069 4.584 4.340 0.521 0.000 0.208 312 L C 2.312 179.182 176.870 0.001 0.000 1.085 312 L CA 1.806 56.701 54.840 0.093 0.000 0.755 312 L CB -0.621 41.524 42.059 0.143 0.000 0.904 312 L HN 0.325 nan 8.230 nan 0.000 0.435 313 R N -0.801 119.705 120.500 0.009 0.000 2.083 313 R HA -0.175 4.477 4.340 0.521 0.000 0.237 313 R C 2.280 178.558 176.300 -0.038 0.000 1.137 313 R CA 2.078 58.171 56.100 -0.011 0.000 0.951 313 R CB -0.319 29.983 30.300 0.003 0.000 0.851 313 R HN 0.596 nan 8.270 nan 0.000 0.434 314 Q N -0.299 119.484 119.800 -0.029 0.000 2.020 314 Q HA -0.118 4.535 4.340 0.521 0.000 0.202 314 Q C 2.221 178.188 176.000 -0.055 0.000 0.982 314 Q CA 1.547 57.329 55.803 -0.035 0.000 0.838 314 Q CB -0.189 28.538 28.738 -0.019 0.000 0.899 314 Q HN 0.342 nan 8.270 nan 0.000 0.423 315 A N 1.064 123.845 122.820 -0.064 0.000 1.940 315 A HA -0.193 4.440 4.320 0.521 0.000 0.219 315 A C 2.057 179.450 177.584 -0.318 0.000 1.176 315 A CA 1.271 53.248 52.037 -0.100 0.000 0.631 315 A CB -0.692 18.233 19.000 -0.126 0.000 0.814 315 A HN 0.308 nan 8.150 nan 0.000 0.446 316 I N -0.222 120.121 120.570 -0.379 0.000 2.202 316 I HA -0.285 4.197 4.170 0.521 0.000 0.242 316 I C 2.770 178.822 176.117 -0.110 0.000 1.091 316 I CA 1.813 62.933 61.300 -0.300 0.000 1.368 316 I CB -0.380 37.526 38.000 -0.156 0.000 1.058 316 I HN 0.505 nan 8.210 nan 0.000 0.410 317 R N 1.502 121.954 120.500 -0.079 0.000 2.115 317 R HA -0.061 4.592 4.340 0.521 0.000 0.226 317 R C 2.049 178.316 176.300 -0.055 0.000 1.100 317 R CA 1.259 57.331 56.100 -0.046 0.000 0.980 317 R CB -0.620 29.659 30.300 -0.035 0.000 0.875 317 R HN 0.305 nan 8.270 nan 0.000 0.445 318 I N 2.071 122.594 120.570 -0.080 0.000 2.394 318 I HA -0.112 4.371 4.170 0.521 0.000 0.251 318 I C 1.811 177.865 176.117 -0.104 0.000 1.136 318 I CA 0.755 61.966 61.300 -0.148 0.000 1.425 318 I CB -0.674 37.155 38.000 -0.284 0.000 1.079 318 I HN 0.425 nan 8.210 nan 0.000 0.425 319 S N 0.000 115.722 115.700 0.036 0.000 2.498 319 S HA 0.000 4.783 4.470 0.521 0.000 0.327 319 S CA 0.000 58.302 58.200 0.169 0.000 1.107 319 S CB 0.000 63.370 63.200 0.284 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517