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 3mdb_1_C DATA FIRST_RESID -12 DATA SEQUENCE HHSSGRENLY FQGMAKERRR AVLELLQRPG NARCADCGAP DPDWASYTLG DATA SEQUENCE VFICLSCSGI HRNIPQVSKV KSVRLDAWEE AQVEFMASHG NDAARARFES DATA SEQUENCE KVPSFYYRPT PSDCQLLREQ WIRAKYERQE FIYPEKQEPY SAGYREGFLW DATA SEQUENCE KRGRDNGQFL SRKFVLTERE GALKYFNXXX AKEPKAVMKI EHLNATFQPA DATA SEQUENCE KIGHPHGLQV TYLKDNSTRN IFIYHEDGKE IVDWFNALRA ARFHYLQVAF DATA SEQUENCE PGASDADLVP KLSRNYLKEG YMEKXXXXXX XXFRKRWFTM DDRRLMYFKD DATA SEQUENCE PLDAFARGEV FIGSKESGYT VLHGFPXXXX XXXWPHGITI VTPDRKFLFA DATA SEQUENCE CETESDQREW VAAFQKAVDR PMLPQEYAVE AHF 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 -12 H HA 0.000 nan 4.556 nan 0.000 0.296 -12 H C 0.000 175.482 175.328 0.257 0.000 0.993 -12 H CA 0.000 56.204 56.048 0.260 0.000 1.023 -12 H CB 0.000 29.874 29.762 0.186 0.000 1.292 -11 H N -0.469 118.689 119.070 0.148 0.000 2.824 -11 H HA 0.689 5.248 4.556 0.006 0.000 0.345 -11 H C -0.205 175.203 175.328 0.135 0.000 1.252 -11 H CA -0.109 55.989 56.048 0.083 0.000 1.246 -11 H CB 2.050 31.843 29.762 0.051 0.000 1.908 -11 H HN 0.875 nan 8.280 nan 0.000 0.601 -10 S N -0.459 115.363 115.700 0.204 0.000 2.532 -10 S HA 0.555 5.028 4.470 0.006 0.000 0.301 -10 S C -0.093 174.587 174.600 0.134 0.000 1.083 -10 S CA -0.870 57.450 58.200 0.200 0.000 1.025 -10 S CB 1.549 64.891 63.200 0.236 0.000 1.056 -10 S HN 0.845 nan 8.310 nan 0.000 0.494 -9 S N 0.943 116.707 115.700 0.106 0.000 2.531 -9 S HA 0.677 5.150 4.470 0.006 0.000 0.279 -9 S C 0.920 175.554 174.600 0.057 0.000 1.305 -9 S CA 0.101 58.344 58.200 0.071 0.000 1.058 -9 S CB -0.632 62.602 63.200 0.056 0.000 0.899 -9 S HN 2.156 nan 8.310 nan 0.000 0.493 -8 G N 0.603 109.430 108.800 0.044 0.000 2.295 -8 G HA2 0.415 4.379 3.960 0.006 0.000 0.195 -8 G HA3 0.415 4.379 3.960 0.006 0.000 0.195 -8 G C 0.626 175.543 174.900 0.029 0.000 1.269 -8 G CA 0.698 45.817 45.100 0.033 0.000 1.170 -8 G HN 1.398 nan 8.290 nan 0.000 0.511 -7 R N -1.236 119.279 120.500 0.024 0.000 2.052 -7 R HA 0.534 4.878 4.340 0.006 0.000 0.226 -7 R C 2.965 179.277 176.300 0.020 0.000 1.145 -7 R CA 2.877 58.988 56.100 0.018 0.000 0.952 -7 R CB -1.949 28.359 30.300 0.014 0.000 0.847 -7 R HN 2.052 nan 8.270 nan 0.000 0.431 -6 E N 1.059 121.271 120.200 0.020 0.000 2.058 -6 E HA -0.202 4.152 4.350 0.006 0.000 0.194 -6 E C 1.046 177.656 176.600 0.017 0.000 0.997 -6 E CA 0.925 57.333 56.400 0.013 0.000 0.801 -6 E CB -0.625 29.081 29.700 0.009 0.000 0.746 -6 E HN 0.808 nan 8.360 nan 0.000 0.450 -5 N N 0.166 118.885 118.700 0.033 0.000 2.614 -5 N HA -0.157 4.587 4.740 0.006 0.000 0.276 -5 N C -0.776 174.758 175.510 0.040 0.000 1.119 -5 N CA 0.380 53.477 53.050 0.079 0.000 0.742 -5 N CB -1.312 37.242 38.487 0.113 0.000 0.900 -5 N HN 0.466 nan 8.380 nan 0.000 0.549 -4 L N 2.812 123.934 121.223 -0.169 0.000 2.326 -4 L HA 0.237 4.580 4.340 0.006 0.000 0.278 -4 L C 0.513 176.857 176.870 -0.877 0.000 1.092 -4 L CA -0.827 53.736 54.840 -0.462 0.000 0.810 -4 L CB 0.579 42.296 42.059 -0.571 0.000 1.153 -4 L HN 0.281 nan 8.230 nan 0.000 0.439 -3 Y N 3.663 123.409 120.300 -0.924 0.000 2.336 -3 Y HA 0.446 4.999 4.550 0.006 0.000 0.335 -3 Y C -1.000 174.465 175.900 -0.726 0.000 1.046 -3 Y CA -0.597 56.914 58.100 -0.981 0.000 1.198 -3 Y CB 0.489 38.540 38.460 -0.683 0.000 1.182 -3 Y HN 0.236 nan 8.280 nan 0.000 0.502 -2 F N 4.892 124.362 119.950 -0.800 0.000 2.480 -2 F HA 0.354 4.884 4.527 0.006 0.000 0.329 -2 F C 1.006 176.229 175.800 -0.962 0.000 1.091 -2 F CA -0.661 56.923 58.000 -0.693 0.000 0.972 -2 F CB 2.014 40.811 39.000 -0.338 0.000 1.150 -2 F HN 0.610 nan 8.300 nan 0.000 0.467 -1 Q N 1.927 121.434 119.800 -0.489 0.000 2.387 -1 Q HA 0.424 4.767 4.340 0.006 0.000 0.208 -1 Q C 0.892 176.832 176.000 -0.099 0.000 0.935 -1 Q CA 0.862 56.479 55.803 -0.311 0.000 0.891 -1 Q CB 0.488 29.148 28.738 -0.130 0.000 1.007 -1 Q HN 1.008 nan 8.270 nan 0.000 0.548 0 G N 0.411 109.168 108.800 -0.071 0.000 2.698 0 G HA2 -0.210 3.754 3.960 0.006 0.000 0.225 0 G HA3 -0.210 3.754 3.960 0.006 0.000 0.225 0 G C 0.016 174.901 174.900 -0.024 0.000 1.345 0 G CA -0.075 44.997 45.100 -0.046 0.000 0.871 0 G HN 0.205 nan 8.290 nan 0.000 0.540 1 M N 1.005 120.592 119.600 -0.022 0.000 2.505 1 M HA 0.272 4.756 4.480 0.006 0.000 0.230 1 M C 2.457 178.754 176.300 -0.006 0.000 1.153 1 M CA 1.040 56.331 55.300 -0.014 0.000 0.997 1 M CB -0.929 31.659 32.600 -0.020 0.000 1.606 1 M HN 1.020 nan 8.290 nan 0.000 0.481 2 A N 1.833 124.653 122.820 0.000 0.000 1.852 2 A HA -0.209 4.115 4.320 0.006 0.000 0.217 2 A C 1.337 178.924 177.584 0.006 0.000 1.215 2 A CA 1.963 54.003 52.037 0.005 0.000 0.641 2 A CB -0.524 18.486 19.000 0.017 0.000 0.838 2 A HN 0.578 nan 8.150 nan 0.000 0.450 3 K N -1.777 118.633 120.400 0.016 0.000 3.071 3 K HA -0.250 4.073 4.320 0.006 0.000 0.262 3 K C 0.744 177.348 176.600 0.005 0.000 0.977 3 K CA 0.768 57.066 56.287 0.019 0.000 0.721 3 K CB -2.023 30.486 32.500 0.014 0.000 1.293 3 K HN 0.829 nan 8.250 nan 0.000 0.475 4 E N 0.944 121.148 120.200 0.007 0.000 2.274 4 E HA -0.106 4.247 4.350 0.006 0.000 0.194 4 E C 1.721 178.308 176.600 -0.021 0.000 0.996 4 E CA 1.241 57.637 56.400 -0.006 0.000 0.840 4 E CB -0.166 29.536 29.700 0.003 0.000 0.772 4 E HN 0.542 nan 8.360 nan 0.000 0.491 5 R N -0.518 119.978 120.500 -0.007 0.000 2.080 5 R HA 0.032 4.375 4.340 0.006 0.000 0.222 5 R C 2.719 178.941 176.300 -0.130 0.000 1.107 5 R CA 1.145 57.230 56.100 -0.026 0.000 0.980 5 R CB -0.065 30.265 30.300 0.050 0.000 0.879 5 R HN 0.499 nan 8.270 nan 0.000 0.439 6 R N 0.571 121.014 120.500 -0.095 0.000 2.276 6 R HA 0.040 4.383 4.340 0.006 0.000 0.203 6 R C 1.713 177.903 176.300 -0.183 0.000 1.017 6 R CA 0.714 56.683 56.100 -0.218 0.000 1.010 6 R CB -0.095 30.213 30.300 0.014 0.000 0.900 6 R HN 0.062 nan 8.270 nan 0.000 0.469 7 R N 0.884 121.316 120.500 -0.115 0.000 2.062 7 R HA 0.015 4.358 4.340 0.006 0.000 0.229 7 R C 2.456 178.682 176.300 -0.123 0.000 1.128 7 R CA 1.455 57.496 56.100 -0.098 0.000 0.960 7 R CB -0.340 29.924 30.300 -0.061 0.000 0.855 7 R HN 0.325 nan 8.270 nan 0.000 0.432 8 A N 0.669 123.411 122.820 -0.130 0.000 1.859 8 A HA -0.180 4.143 4.320 0.006 0.000 0.217 8 A C 2.314 179.796 177.584 -0.170 0.000 1.198 8 A CA 1.877 53.838 52.037 -0.126 0.000 0.629 8 A CB -0.885 18.050 19.000 -0.109 0.000 0.830 8 A HN 0.145 nan 8.150 nan 0.000 0.446 9 V N -0.185 119.553 119.914 -0.292 0.000 2.332 9 V HA -0.251 3.872 4.120 0.006 0.000 0.248 9 V C 2.502 178.476 176.094 -0.201 0.000 1.055 9 V CA 1.986 64.101 62.300 -0.309 0.000 1.038 9 V CB -0.901 30.487 31.823 -0.726 0.000 0.651 9 V HN 0.594 nan 8.190 nan 0.000 0.450 10 L N 1.410 122.513 121.223 -0.199 0.000 2.042 10 L HA -0.180 4.164 4.340 0.006 0.000 0.210 10 L C 2.638 179.413 176.870 -0.159 0.000 1.076 10 L CA 2.800 57.545 54.840 -0.158 0.000 0.749 10 L CB -1.248 40.739 42.059 -0.119 0.000 0.893 10 L HN 0.487 nan 8.230 nan 0.000 0.432 11 E N -0.262 119.859 120.200 -0.131 0.000 2.110 11 E HA -0.182 4.171 4.350 0.006 0.000 0.193 11 E C 2.154 178.676 176.600 -0.130 0.000 0.988 11 E CA 1.633 57.967 56.400 -0.110 0.000 0.804 11 E CB -1.105 28.546 29.700 -0.082 0.000 0.745 11 E HN 0.680 nan 8.360 nan 0.000 0.458 12 L N -0.306 120.833 121.223 -0.141 0.000 2.187 12 L HA -0.131 4.212 4.340 0.006 0.000 0.213 12 L C 2.762 179.442 176.870 -0.317 0.000 1.100 12 L CA 0.954 55.705 54.840 -0.149 0.000 0.765 12 L CB -0.432 41.611 42.059 -0.027 0.000 0.904 12 L HN 0.303 nan 8.230 nan 0.000 0.437 13 L N -0.547 120.414 121.223 -0.436 0.000 2.353 13 L HA -0.177 4.166 4.340 0.006 0.000 0.220 13 L C 2.295 179.009 176.870 -0.260 0.000 1.133 13 L CA 0.579 55.121 54.840 -0.496 0.000 0.798 13 L CB -0.322 41.488 42.059 -0.416 0.000 0.922 13 L HN 0.367 nan 8.230 nan 0.000 0.445 14 Q N -0.271 119.422 119.800 -0.178 0.000 2.425 14 Q HA 0.104 4.447 4.340 0.006 0.000 0.204 14 Q C 0.519 176.468 176.000 -0.085 0.000 0.933 14 Q CA 0.278 56.014 55.803 -0.111 0.000 0.939 14 Q CB 0.063 28.749 28.738 -0.085 0.000 1.044 14 Q HN 0.447 nan 8.270 nan 0.000 0.513 15 R N 1.627 122.072 120.500 -0.091 0.000 2.694 15 R HA 0.155 4.498 4.340 0.006 0.000 0.268 15 R C -2.170 174.110 176.300 -0.033 0.000 1.061 15 R CA -1.526 54.544 56.100 -0.049 0.000 1.133 15 R CB -0.444 29.838 30.300 -0.030 0.000 1.020 15 R HN -0.065 nan 8.270 nan 0.000 0.475 16 P HA -0.024 nan 4.420 nan 0.000 0.265 16 P C 0.504 177.812 177.300 0.013 0.000 1.193 16 P CA 0.834 63.932 63.100 -0.004 0.000 0.765 16 P CB 0.597 32.296 31.700 -0.001 0.000 0.823 17 G N 2.947 111.759 108.800 0.020 0.000 2.217 17 G HA2 -0.240 3.724 3.960 0.006 0.000 0.246 17 G HA3 -0.240 3.724 3.960 0.006 0.000 0.246 17 G C 0.744 175.683 174.900 0.064 0.000 0.990 17 G CA -0.205 44.923 45.100 0.046 0.000 0.627 17 G HN 0.533 nan 8.290 nan 0.000 0.522 18 N N 0.607 119.325 118.700 0.030 0.000 2.238 18 N HA 0.494 5.237 4.740 0.006 0.000 0.222 18 N C 1.738 177.230 175.510 -0.030 0.000 1.133 18 N CA 0.792 53.851 53.050 0.015 0.000 0.854 18 N CB 0.465 38.888 38.487 -0.107 0.000 1.041 18 N HN 0.616 nan 8.380 nan 0.000 0.510 19 A N 0.259 123.076 122.820 -0.005 0.000 2.119 19 A HA 0.103 4.426 4.320 0.006 0.000 0.216 19 A C 1.014 178.608 177.584 0.017 0.000 1.152 19 A CA 0.810 52.840 52.037 -0.011 0.000 0.708 19 A CB 0.287 19.283 19.000 -0.007 0.000 0.805 19 A HN 0.097 nan 8.150 nan 0.000 0.460 20 R N -2.770 117.760 120.500 0.050 0.000 2.799 20 R HA 0.367 4.711 4.340 0.006 0.000 0.270 20 R C -1.122 175.248 176.300 0.117 0.000 1.010 20 R CA -0.753 55.390 56.100 0.071 0.000 0.916 20 R CB 0.975 31.309 30.300 0.057 0.000 1.228 20 R HN 0.185 nan 8.270 nan 0.000 0.469 21 C N 1.603 120.976 119.300 0.122 0.000 2.634 21 C HA 0.141 4.604 4.460 0.006 0.000 0.418 21 C C 2.023 177.121 174.990 0.181 0.000 1.373 21 C CA 0.384 59.497 59.018 0.158 0.000 1.756 21 C CB -0.470 27.353 27.740 0.138 0.000 2.589 21 C HN 0.910 nan 8.230 nan 0.000 0.602 22 A N 3.958 126.909 122.820 0.218 0.000 1.940 22 A HA -0.132 4.191 4.320 0.006 0.000 0.219 22 A C 1.894 179.650 177.584 0.288 0.000 1.176 22 A CA 2.244 54.428 52.037 0.246 0.000 0.631 22 A CB -0.245 18.915 19.000 0.267 0.000 0.814 22 A HN 0.941 nan 8.150 nan 0.000 0.446 23 D N -1.279 119.310 120.400 0.316 0.000 2.338 23 D HA -0.018 4.625 4.640 0.006 0.000 0.224 23 D C 1.868 178.375 176.300 0.346 0.000 0.967 23 D CA 1.437 55.694 54.000 0.430 0.000 0.896 23 D CB -0.386 40.673 40.800 0.431 0.000 1.028 23 D HN 0.651 nan 8.370 nan 0.000 0.493 24 C N -0.790 118.628 119.300 0.196 0.000 3.038 24 C HA 0.666 5.129 4.460 0.006 0.000 0.279 24 C C 1.765 176.772 174.990 0.028 0.000 1.276 24 C CA 0.398 59.463 59.018 0.077 0.000 1.697 24 C CB 0.044 27.827 27.740 0.072 0.000 2.032 24 C HN 0.389 nan 8.230 nan 0.000 0.636 25 G N 1.155 109.992 108.800 0.062 0.000 2.162 25 G HA2 0.053 4.016 3.960 0.006 0.000 0.260 25 G HA3 0.053 4.016 3.960 0.006 0.000 0.260 25 G C 0.294 175.214 174.900 0.034 0.000 0.976 25 G CA 0.391 45.513 45.100 0.037 0.000 0.655 25 G HN 1.636 nan 8.290 nan 0.000 0.533 26 A N 1.127 123.975 122.820 0.047 0.000 2.440 26 A HA 0.647 4.971 4.320 0.006 0.000 0.251 26 A C -1.065 176.549 177.584 0.051 0.000 1.089 26 A CA -0.525 51.536 52.037 0.041 0.000 0.779 26 A CB 0.390 19.419 19.000 0.047 0.000 1.022 26 A HN 0.253 nan 8.150 nan 0.000 0.492 27 P HA 0.156 nan 4.420 nan 0.000 0.272 27 P C -0.789 176.538 177.300 0.044 0.000 1.230 27 P CA 0.125 63.245 63.100 0.034 0.000 0.788 27 P CB 0.269 31.980 31.700 0.019 0.000 0.949 28 D N -1.662 118.759 120.400 0.035 0.000 2.746 28 D HA -0.100 4.544 4.640 0.006 0.000 0.241 28 D C -1.979 174.365 176.300 0.073 0.000 1.140 28 D CA 0.303 54.324 54.000 0.035 0.000 0.707 28 D CB -1.718 39.098 40.800 0.027 0.000 1.034 28 D HN 0.349 nan 8.370 nan 0.000 0.423 29 P HA 0.115 nan 4.420 nan 0.000 0.268 29 P C 0.414 177.819 177.300 0.176 0.000 1.205 29 P CA 0.298 63.502 63.100 0.173 0.000 0.771 29 P CB 0.622 32.452 31.700 0.217 0.000 0.858 30 D N 0.150 120.707 120.400 0.262 0.000 2.636 30 D HA 0.174 4.817 4.640 0.006 0.000 0.270 30 D C -0.808 175.593 176.300 0.168 0.000 1.430 30 D CA -0.241 53.870 54.000 0.186 0.000 0.796 30 D CB -0.576 40.292 40.800 0.114 0.000 1.117 30 D HN 0.247 nan 8.370 nan 0.000 0.480 31 W N 0.608 122.028 121.300 0.199 0.000 3.032 31 W HA 0.793 5.457 4.660 0.006 0.000 0.341 31 W C -0.850 175.784 176.519 0.191 0.000 1.202 31 W CA -0.866 56.585 57.345 0.177 0.000 1.132 31 W CB 1.904 31.409 29.460 0.075 0.000 1.465 31 W HN 0.036 nan 8.180 nan 0.000 0.576 32 A N 0.837 123.875 122.820 0.364 0.000 2.549 32 A HA 0.628 4.952 4.320 0.006 0.000 0.297 32 A C -1.404 176.170 177.584 -0.015 0.000 1.061 32 A CA -0.634 51.452 52.037 0.081 0.000 0.690 32 A CB 1.687 20.762 19.000 0.125 0.000 1.287 32 A HN 0.420 nan 8.150 nan 0.000 0.402 33 S N 0.747 116.312 115.700 -0.225 0.000 2.422 33 S HA 0.470 4.943 4.470 0.006 0.000 0.308 33 S C 0.450 174.909 174.600 -0.235 0.000 1.097 33 S CA -0.353 57.647 58.200 -0.333 0.000 1.099 33 S CB -0.022 62.878 63.200 -0.501 0.000 0.976 33 S HN 1.155 nan 8.310 nan 0.000 0.471 34 Y N 3.027 123.212 120.300 -0.192 0.000 2.517 34 Y HA 0.141 4.694 4.550 0.006 0.000 0.281 34 Y C 2.132 177.763 175.900 -0.448 0.000 1.125 34 Y CA 0.857 58.865 58.100 -0.153 0.000 1.283 34 Y CB -1.205 37.190 38.460 -0.108 0.000 1.042 34 Y HN 0.635 nan 8.280 nan 0.000 0.547 35 T N -1.712 112.419 114.554 -0.706 0.000 2.942 35 T HA 0.032 4.385 4.350 0.006 0.000 0.265 35 T C 1.542 175.932 174.700 -0.517 0.000 1.062 35 T CA 1.025 62.702 62.100 -0.706 0.000 1.139 35 T CB -0.608 67.940 68.868 -0.534 0.000 0.883 35 T HN 0.461 nan 8.240 nan 0.000 0.468 36 L N 0.483 121.522 121.223 -0.307 0.000 2.477 36 L HA 0.365 4.709 4.340 0.006 0.000 0.220 36 L C 1.931 178.905 176.870 0.173 0.000 1.106 36 L CA 0.396 55.179 54.840 -0.096 0.000 0.851 36 L CB -0.594 41.211 42.059 -0.424 0.000 0.994 36 L HN 0.574 nan 8.230 nan 0.000 0.462 37 G N 1.668 110.577 108.800 0.182 0.000 2.273 37 G HA2 -0.227 3.736 3.960 0.006 0.000 0.280 37 G HA3 -0.227 3.736 3.960 0.006 0.000 0.280 37 G C 0.075 175.001 174.900 0.043 0.000 1.047 37 G CA 0.408 45.653 45.100 0.242 0.000 0.869 37 G HN 0.270 nan 8.290 nan 0.000 0.502 38 V N -3.474 116.373 119.914 -0.111 0.000 2.919 38 V HA 0.918 5.041 4.120 0.006 0.000 0.316 38 V C -0.053 175.883 176.094 -0.264 0.000 1.077 38 V CA -2.068 60.183 62.300 -0.082 0.000 0.977 38 V CB 1.942 33.754 31.823 -0.018 0.000 1.039 38 V HN 0.232 nan 8.190 nan 0.000 0.441 39 F N 3.327 123.336 119.950 0.098 0.000 2.426 39 F HA 0.817 5.347 4.527 0.006 0.000 0.348 39 F C 0.194 176.055 175.800 0.102 0.000 1.124 39 F CA -0.539 57.524 58.000 0.105 0.000 1.008 39 F CB 1.718 40.777 39.000 0.098 0.000 1.139 39 F HN 0.662 nan 8.300 nan 0.000 0.452 40 I N 0.416 121.156 120.570 0.283 0.000 3.095 40 I HA 0.678 4.851 4.170 0.006 0.000 0.310 40 I C -0.451 175.809 176.117 0.238 0.000 1.196 40 I CA -1.171 60.246 61.300 0.196 0.000 0.985 40 I CB 1.662 39.693 38.000 0.052 0.000 1.250 40 I HN 0.603 nan 8.210 nan 0.000 0.446 41 C N 1.809 121.207 119.300 0.163 0.000 2.470 41 C HA 0.439 4.902 4.460 0.006 0.000 0.350 41 C C 1.767 176.760 174.990 0.006 0.000 1.341 41 C CA -0.590 58.514 59.018 0.144 0.000 2.440 41 C CB 0.945 28.743 27.740 0.096 0.000 2.295 41 C HN 0.950 nan 8.230 nan 0.000 0.645 42 L N 1.817 123.021 121.223 -0.032 0.000 2.012 42 L HA -0.048 4.296 4.340 0.006 0.000 0.210 42 L C 2.712 179.388 176.870 -0.324 0.000 1.073 42 L CA 2.665 57.297 54.840 -0.347 0.000 0.748 42 L CB -1.196 40.816 42.059 -0.078 0.000 0.891 42 L HN 0.995 nan 8.230 nan 0.000 0.431 43 S N -1.657 113.963 115.700 -0.132 0.000 2.356 43 S HA -0.210 4.263 4.470 0.006 0.000 0.223 43 S C 2.159 176.715 174.600 -0.073 0.000 1.032 43 S CA 1.486 59.630 58.200 -0.093 0.000 1.005 43 S CB -0.749 62.431 63.200 -0.033 0.000 0.867 43 S HN 0.679 nan 8.310 nan 0.000 0.449 44 C N 2.026 121.315 119.300 -0.018 0.000 2.425 44 C HA -0.009 4.455 4.460 0.006 0.000 0.277 44 C C 3.258 178.296 174.990 0.080 0.000 1.280 44 C CA 1.112 60.175 59.018 0.075 0.000 1.744 44 C CB -1.614 26.220 27.740 0.156 0.000 1.989 44 C HN 0.857 nan 8.230 nan 0.000 0.491 45 S N 1.430 117.068 115.700 -0.103 0.000 2.400 45 S HA -0.079 4.394 4.470 0.006 0.000 0.232 45 S C 1.995 176.471 174.600 -0.207 0.000 1.025 45 S CA 1.645 59.716 58.200 -0.215 0.000 0.993 45 S CB -0.994 61.866 63.200 -0.565 0.000 0.808 45 S HN 0.613 nan 8.310 nan 0.000 0.478 46 G N 2.107 110.763 108.800 -0.240 0.000 2.446 46 G HA2 -0.123 3.840 3.960 0.006 0.000 0.217 46 G HA3 -0.123 3.840 3.960 0.006 0.000 0.217 46 G C 1.409 176.257 174.900 -0.086 0.000 1.168 46 G CA 1.078 46.072 45.100 -0.175 0.000 0.771 46 G HN 0.583 nan 8.290 nan 0.000 0.551 47 I N -0.247 120.296 120.570 -0.044 0.000 2.315 47 I HA -0.140 4.033 4.170 0.006 0.000 0.248 47 I C 2.468 178.544 176.117 -0.068 0.000 1.117 47 I CA 0.822 62.095 61.300 -0.045 0.000 1.404 47 I CB -0.337 37.643 38.000 -0.032 0.000 1.071 47 I HN 0.216 nan 8.210 nan 0.000 0.419 48 H N 0.813 119.824 119.070 -0.098 0.000 2.456 48 H HA -0.075 4.485 4.556 0.006 0.000 0.296 48 H C 2.271 177.520 175.328 -0.132 0.000 1.079 48 H CA 1.084 57.056 56.048 -0.125 0.000 1.322 48 H CB 0.054 29.720 29.762 -0.160 0.000 1.388 48 H HN 0.329 nan 8.280 nan 0.000 0.538 49 R N 0.484 120.976 120.500 -0.014 0.000 2.115 49 R HA -0.076 4.267 4.340 0.006 0.000 0.230 49 R C 1.737 178.004 176.300 -0.055 0.000 1.111 49 R CA 0.597 56.668 56.100 -0.049 0.000 0.976 49 R CB 0.061 30.323 30.300 -0.064 0.000 0.870 49 R HN 0.328 nan 8.270 nan 0.000 0.445 50 N N 0.784 119.450 118.700 -0.057 0.000 2.364 50 N HA -0.102 4.641 4.740 0.006 0.000 0.183 50 N C 0.794 176.267 175.510 -0.062 0.000 1.022 50 N CA 1.024 54.041 53.050 -0.055 0.000 0.883 50 N CB 0.106 38.561 38.487 -0.053 0.000 0.965 50 N HN 0.261 nan 8.380 nan 0.000 0.438 51 I N 1.837 122.359 120.570 -0.080 0.000 3.261 51 I HA 0.131 4.304 4.170 0.006 0.000 0.341 51 I C -1.497 174.566 176.117 -0.090 0.000 1.355 51 I CA -1.177 60.070 61.300 -0.088 0.000 1.070 51 I CB 0.844 38.769 38.000 -0.124 0.000 1.742 51 I HN -0.153 nan 8.210 nan 0.000 0.498 52 P HA -0.154 nan 4.420 nan 0.000 0.226 52 P C 1.129 178.372 177.300 -0.096 0.000 1.153 52 P CA 1.123 64.168 63.100 -0.092 0.000 0.777 52 P CB 0.263 31.921 31.700 -0.071 0.000 0.794 53 Q N -0.526 119.229 119.800 -0.076 0.000 2.369 53 Q HA 0.010 4.353 4.340 0.006 0.000 0.206 53 Q C 1.962 177.916 176.000 -0.077 0.000 0.963 53 Q CA 0.875 56.638 55.803 -0.066 0.000 0.894 53 Q CB -0.395 28.316 28.738 -0.046 0.000 0.965 53 Q HN 0.268 nan 8.270 nan 0.000 0.475 54 V N -1.450 118.407 119.914 -0.096 0.000 2.911 54 V HA 0.146 4.269 4.120 0.006 0.000 0.237 54 V C 0.781 176.766 176.094 -0.181 0.000 1.156 54 V CA 0.299 62.533 62.300 -0.110 0.000 1.180 54 V CB 0.906 32.677 31.823 -0.087 0.000 0.932 54 V HN 0.002 nan 8.190 nan 0.000 0.483 55 S N 0.169 115.758 115.700 -0.186 0.000 2.482 55 S HA 0.654 5.127 4.470 0.006 0.000 0.303 55 S C -0.828 173.605 174.600 -0.277 0.000 1.091 55 S CA -0.560 57.505 58.200 -0.225 0.000 1.057 55 S CB 1.240 64.434 63.200 -0.010 0.000 1.031 55 S HN 0.353 nan 8.310 nan 0.000 0.485 56 K N 2.299 122.406 120.400 -0.487 0.000 2.378 56 K HA 0.623 4.946 4.320 0.006 0.000 0.252 56 K C -0.938 175.312 176.600 -0.585 0.000 0.931 56 K CA -0.784 55.178 56.287 -0.541 0.000 0.794 56 K CB 1.955 34.000 32.500 -0.757 0.000 1.181 56 K HN 0.500 nan 8.250 nan 0.000 0.425 57 V N -0.852 118.924 119.914 -0.230 0.000 2.769 57 V HA 0.662 4.786 4.120 0.006 0.000 0.312 57 V C -0.828 175.324 176.094 0.096 0.000 1.058 57 V CA -0.739 61.536 62.300 -0.041 0.000 0.952 57 V CB 1.647 33.508 31.823 0.062 0.000 1.019 57 V HN 0.620 nan 8.190 nan 0.000 0.445 58 K N 1.695 122.154 120.400 0.098 0.000 2.469 58 K HA 0.527 4.850 4.320 0.006 0.000 0.254 58 K C -0.684 175.866 176.600 -0.084 0.000 0.939 58 K CA -0.583 55.638 56.287 -0.110 0.000 0.812 58 K CB 2.323 34.376 32.500 -0.746 0.000 1.301 58 K HN 0.828 nan 8.250 nan 0.000 0.433 59 S N 0.751 116.132 115.700 -0.533 0.000 2.562 59 S HA 0.044 4.518 4.470 0.006 0.000 0.281 59 S C 1.386 175.928 174.600 -0.096 0.000 1.333 59 S CA -0.522 57.133 58.200 -0.908 0.000 1.052 59 S CB 0.657 63.242 63.200 -1.025 0.000 0.884 59 S HN 0.388 nan 8.310 nan 0.000 0.506 60 V N 5.928 125.826 119.914 -0.027 0.000 2.515 60 V HA -0.077 4.046 4.120 0.006 0.000 0.250 60 V C 2.344 178.491 176.094 0.088 0.000 1.058 60 V CA 1.728 64.140 62.300 0.187 0.000 1.064 60 V CB -0.653 31.236 31.823 0.109 0.000 0.675 60 V HN 0.771 nan 8.190 nan 0.000 0.461 61 R N -1.096 119.380 120.500 -0.039 0.000 2.221 61 R HA 0.326 4.670 4.340 0.006 0.000 0.195 61 R C 1.528 177.807 176.300 -0.035 0.000 0.956 61 R CA 0.182 56.259 56.100 -0.038 0.000 1.064 61 R CB 0.278 30.541 30.300 -0.062 0.000 1.049 61 R HN 0.376 nan 8.270 nan 0.000 0.534 62 L N 0.364 121.528 121.223 -0.097 0.000 2.700 62 L HA 0.296 4.639 4.340 0.006 0.000 0.234 62 L C -0.376 176.453 176.870 -0.067 0.000 1.156 62 L CA 0.045 54.836 54.840 -0.082 0.000 0.946 62 L CB 0.271 42.261 42.059 -0.114 0.000 1.216 62 L HN -0.058 nan 8.230 nan 0.000 0.493 63 D N 0.820 121.202 120.400 -0.029 0.000 2.619 63 D HA 0.487 5.130 4.640 0.006 0.000 0.241 63 D C -0.524 175.797 176.300 0.036 0.000 1.087 63 D CA -0.189 53.770 54.000 -0.069 0.000 0.851 63 D CB 2.875 43.540 40.800 -0.224 0.000 1.474 63 D HN -0.017 nan 8.370 nan 0.000 0.478 64 A N 2.124 124.930 122.820 -0.024 0.000 2.401 64 A HA 0.394 4.718 4.320 0.006 0.000 0.259 64 A C -1.009 176.550 177.584 -0.042 0.000 1.103 64 A CA -0.088 51.972 52.037 0.038 0.000 0.789 64 A CB 0.236 19.238 19.000 0.004 0.000 1.035 64 A HN 0.478 nan 8.150 nan 0.000 0.491 65 W N 1.247 122.496 121.300 -0.084 0.000 2.587 65 W HA 0.467 5.130 4.660 0.006 0.000 0.324 65 W C 0.161 176.612 176.519 -0.112 0.000 1.040 65 W CA -0.270 57.001 57.345 -0.123 0.000 1.222 65 W CB 1.213 30.619 29.460 -0.090 0.000 1.381 65 W HN 0.747 nan 8.180 nan 0.000 0.483 66 E N 0.986 121.198 120.200 0.020 0.000 2.392 66 E HA -0.042 4.311 4.350 0.006 0.000 0.259 66 E C 1.047 177.694 176.600 0.078 0.000 1.108 66 E CA -0.066 56.340 56.400 0.010 0.000 0.916 66 E CB 0.922 30.576 29.700 -0.077 0.000 0.989 66 E HN 0.483 nan 8.360 nan 0.000 0.432 67 E N 2.080 122.314 120.200 0.058 0.000 2.077 67 E HA -0.205 4.149 4.350 0.006 0.000 0.193 67 E C 1.698 178.347 176.600 0.083 0.000 0.989 67 E CA 1.849 58.289 56.400 0.067 0.000 0.800 67 E CB -0.198 29.530 29.700 0.046 0.000 0.746 67 E HN 0.576 nan 8.360 nan 0.000 0.452 68 A N 0.288 123.150 122.820 0.071 0.000 1.972 68 A HA -0.244 4.079 4.320 0.006 0.000 0.219 68 A C 2.137 179.812 177.584 0.151 0.000 1.169 68 A CA 1.768 53.865 52.037 0.099 0.000 0.635 68 A CB -0.584 18.460 19.000 0.072 0.000 0.810 68 A HN 0.412 nan 8.150 nan 0.000 0.446 69 Q N -0.541 119.332 119.800 0.123 0.000 2.079 69 Q HA -0.094 4.249 4.340 0.006 0.000 0.200 69 Q C 2.086 178.301 176.000 0.359 0.000 0.974 69 Q CA 1.581 57.507 55.803 0.205 0.000 0.840 69 Q CB -0.350 28.390 28.738 0.002 0.000 0.898 69 Q HN 0.499 nan 8.270 nan 0.000 0.430 70 V N 1.214 121.278 119.914 0.250 0.000 2.343 70 V HA -0.265 3.858 4.120 0.006 0.000 0.247 70 V C 1.900 178.069 176.094 0.125 0.000 1.051 70 V CA 1.932 64.281 62.300 0.081 0.000 1.036 70 V CB -0.529 31.284 31.823 -0.015 0.000 0.654 70 V HN 0.346 nan 8.190 nan 0.000 0.451 71 E N -0.668 119.624 120.200 0.153 0.000 2.118 71 E HA -0.251 4.103 4.350 0.006 0.000 0.195 71 E C 1.982 178.715 176.600 0.221 0.000 0.992 71 E CA 1.634 58.126 56.400 0.153 0.000 0.804 71 E CB -0.214 29.570 29.700 0.141 0.000 0.741 71 E HN 0.628 nan 8.360 nan 0.000 0.458 72 F N 0.677 120.717 119.950 0.151 0.000 2.113 72 F HA -0.226 4.304 4.527 0.006 0.000 0.297 72 F C 2.140 178.083 175.800 0.239 0.000 1.103 72 F CA 1.186 59.296 58.000 0.184 0.000 1.248 72 F CB 0.022 39.063 39.000 0.069 0.000 0.999 72 F HN -0.015 nan 8.300 nan 0.000 0.475 73 M N 0.390 120.203 119.600 0.355 0.000 2.108 73 M HA -0.176 4.307 4.480 0.006 0.000 0.261 73 M C 2.531 178.951 176.300 0.200 0.000 1.066 73 M CA 1.699 57.140 55.300 0.235 0.000 1.107 73 M CB -2.162 30.529 32.600 0.152 0.000 1.356 73 M HN 0.295 nan 8.290 nan 0.000 0.406 74 A N 0.418 123.327 122.820 0.148 0.000 1.902 74 A HA -0.109 4.215 4.320 0.006 0.000 0.217 74 A C 2.178 179.792 177.584 0.051 0.000 1.181 74 A CA 2.151 54.242 52.037 0.090 0.000 0.623 74 A CB -0.837 18.198 19.000 0.058 0.000 0.818 74 A HN 0.615 nan 8.150 nan 0.000 0.443 75 S N -1.951 113.773 115.700 0.040 0.000 2.679 75 S HA 0.382 4.855 4.470 0.006 0.000 0.233 75 S C 0.518 174.887 174.600 -0.385 0.000 0.951 75 S CA 0.175 58.301 58.200 -0.123 0.000 0.973 75 S CB -0.345 62.769 63.200 -0.143 0.000 0.778 75 S HN 0.662 nan 8.310 nan 0.000 0.477 76 H N 0.329 119.317 119.070 -0.136 0.000 5.309 76 H HA 0.673 5.232 4.556 0.006 0.000 0.129 76 H C 0.946 176.289 175.328 0.024 0.000 1.315 76 H CA 0.292 56.268 56.048 -0.119 0.000 0.188 76 H CB -0.089 29.513 29.762 -0.266 0.000 1.678 76 H HN 0.537 nan 8.280 nan 0.000 0.195 77 G N 0.064 109.019 108.800 0.260 0.000 2.685 77 G HA2 -0.267 3.697 3.960 0.006 0.000 0.387 77 G HA3 -0.267 3.697 3.960 0.006 0.000 0.387 77 G C -0.002 175.048 174.900 0.249 0.000 1.324 77 G CA 0.131 45.399 45.100 0.280 0.000 0.878 77 G HN 0.450 nan 8.290 nan 0.000 0.527 78 N N 0.153 119.009 118.700 0.259 0.000 2.216 78 N HA 0.017 4.761 4.740 0.006 0.000 0.183 78 N C 1.682 177.301 175.510 0.181 0.000 1.017 78 N CA 1.517 54.705 53.050 0.229 0.000 0.861 78 N CB -0.211 38.412 38.487 0.226 0.000 0.986 78 N HN 0.527 nan 8.380 nan 0.000 0.428 79 D N 0.592 121.073 120.400 0.136 0.000 2.144 79 D HA -0.049 4.594 4.640 0.006 0.000 0.199 79 D C 1.776 178.132 176.300 0.092 0.000 0.984 79 D CA 1.067 55.124 54.000 0.095 0.000 0.834 79 D CB -0.313 40.523 40.800 0.060 0.000 0.955 79 D HN 0.239 nan 8.370 nan 0.000 0.465 80 A N 0.907 123.789 122.820 0.103 0.000 1.877 80 A HA -0.038 4.285 4.320 0.006 0.000 0.216 80 A C 2.292 179.963 177.584 0.146 0.000 1.186 80 A CA 2.183 54.270 52.037 0.083 0.000 0.620 80 A CB -0.720 18.318 19.000 0.064 0.000 0.822 80 A HN 0.235 nan 8.150 nan 0.000 0.443 81 A N -0.635 122.343 122.820 0.264 0.000 1.969 81 A HA -0.091 4.232 4.320 0.006 0.000 0.218 81 A C 2.214 180.011 177.584 0.355 0.000 1.169 81 A CA 1.317 53.632 52.037 0.464 0.000 0.635 81 A CB -0.411 18.915 19.000 0.542 0.000 0.810 81 A HN 0.535 nan 8.150 nan 0.000 0.445 82 R N -0.561 120.066 120.500 0.212 0.000 2.073 82 R HA -0.104 4.239 4.340 0.006 0.000 0.234 82 R C 2.461 178.803 176.300 0.069 0.000 1.134 82 R CA 1.319 57.501 56.100 0.137 0.000 0.952 82 R CB -0.410 29.951 30.300 0.101 0.000 0.850 82 R HN 0.500 nan 8.270 nan 0.000 0.433 83 A N 0.634 123.476 122.820 0.037 0.000 1.969 83 A HA -0.164 4.159 4.320 0.006 0.000 0.218 83 A C 2.075 179.613 177.584 -0.077 0.000 1.169 83 A CA 1.250 53.276 52.037 -0.018 0.000 0.635 83 A CB -0.292 18.694 19.000 -0.023 0.000 0.810 83 A HN 0.217 nan 8.150 nan 0.000 0.445 84 R N -1.681 118.743 120.500 -0.127 0.000 2.048 84 R HA 0.099 4.443 4.340 0.006 0.000 0.224 84 R C 1.485 177.542 176.300 -0.404 0.000 1.163 84 R CA 1.426 57.305 56.100 -0.369 0.000 0.956 84 R CB -0.279 29.633 30.300 -0.646 0.000 0.849 84 R HN 0.445 nan 8.270 nan 0.000 0.435 85 F N 0.472 120.428 119.950 0.010 0.000 2.664 85 F HA 0.185 4.715 4.527 0.006 0.000 0.296 85 F C 0.945 176.716 175.800 -0.048 0.000 1.125 85 F CA 0.382 58.360 58.000 -0.036 0.000 1.444 85 F CB 0.471 39.433 39.000 -0.064 0.000 1.114 85 F HN 0.049 nan 8.300 nan 0.000 0.576 86 E N -0.693 119.559 120.200 0.087 0.000 2.685 86 E HA 0.068 4.421 4.350 0.006 0.000 0.208 86 E C 1.581 178.164 176.600 -0.028 0.000 0.996 86 E CA -0.015 56.377 56.400 -0.012 0.000 1.054 86 E CB 0.439 30.139 29.700 -0.001 0.000 1.075 86 E HN 0.115 nan 8.360 nan 0.000 0.460 87 S N 1.629 117.319 115.700 -0.017 0.000 2.359 87 S HA -0.134 4.340 4.470 0.006 0.000 0.223 87 S C 1.058 175.645 174.600 -0.023 0.000 1.039 87 S CA 1.354 59.532 58.200 -0.037 0.000 1.042 87 S CB 0.141 63.297 63.200 -0.073 0.000 0.915 87 S HN 0.112 nan 8.310 nan 0.000 0.439 88 K N 1.337 121.747 120.400 0.015 0.000 2.877 88 K HA 0.363 4.686 4.320 0.006 0.000 0.176 88 K C -1.603 175.025 176.600 0.046 0.000 1.075 88 K CA -0.242 56.065 56.287 0.033 0.000 0.939 88 K CB 1.641 34.171 32.500 0.051 0.000 1.237 88 K HN 0.098 nan 8.250 nan 0.000 0.607 89 V N 2.863 122.699 119.914 -0.129 0.000 2.318 89 V HA 0.211 4.335 4.120 0.006 0.000 0.271 89 V C -2.108 173.832 176.094 -0.255 0.000 1.030 89 V CA -2.122 59.964 62.300 -0.357 0.000 0.844 89 V CB 0.467 31.963 31.823 -0.544 0.000 1.015 89 V HN 0.400 nan 8.190 nan 0.000 0.460 90 P HA 0.023 nan 4.420 nan 0.000 0.264 90 P C 1.132 178.126 177.300 -0.510 0.000 1.183 90 P CA 0.235 63.102 63.100 -0.388 0.000 0.763 90 P CB 0.584 31.816 31.700 -0.780 0.000 0.807 91 S N 2.168 117.661 115.700 -0.345 0.000 2.465 91 S HA -0.212 4.261 4.470 0.006 0.000 0.241 91 S C 1.421 175.732 174.600 -0.482 0.000 1.000 91 S CA 1.090 59.084 58.200 -0.344 0.000 0.964 91 S CB -1.244 61.813 63.200 -0.238 0.000 0.763 91 S HN 0.556 nan 8.310 nan 0.000 0.512 92 F N -0.399 119.288 119.950 -0.438 0.000 2.664 92 F HA 0.426 4.956 4.527 0.005 0.000 0.296 92 F C 0.779 176.448 175.800 -0.219 0.000 1.125 92 F CA -1.607 56.126 58.000 -0.444 0.000 1.444 92 F CB -0.951 37.795 39.000 -0.422 0.000 1.114 92 F HN 0.116 nan 8.300 nan 0.000 0.576 93 Y N 1.803 121.717 120.300 -0.643 0.000 2.544 93 Y HA 0.092 4.645 4.550 0.005 0.000 0.330 93 Y C 0.083 175.852 175.900 -0.219 0.000 1.136 93 Y CA -1.215 56.666 58.100 -0.364 0.000 1.417 93 Y CB -0.031 38.181 38.460 -0.412 0.000 1.229 93 Y HN 0.163 nan 8.280 nan 0.000 0.532 94 Y N 7.026 127.070 120.300 -0.426 0.000 2.569 94 Y HA 0.229 4.783 4.550 0.006 0.000 0.332 94 Y C -0.273 175.457 175.900 -0.283 0.000 1.120 94 Y CA -0.361 57.575 58.100 -0.272 0.000 1.416 94 Y CB 0.170 38.544 38.460 -0.143 0.000 1.210 94 Y HN 0.541 nan 8.280 nan 0.000 0.528 95 R N 7.880 127.824 120.500 -0.927 0.000 2.255 95 R HA 0.339 4.682 4.340 0.006 0.000 0.326 95 R C -2.488 173.141 176.300 -1.119 0.000 0.986 95 R CA -1.875 53.547 56.100 -1.131 0.000 0.847 95 R CB 0.732 30.489 30.300 -0.905 0.000 1.111 95 R HN 0.512 nan 8.270 nan 0.000 0.452 96 P HA 0.004 nan 4.420 nan 0.000 0.269 96 P C -0.363 176.737 177.300 -0.332 0.000 1.209 96 P CA -0.077 62.759 63.100 -0.441 0.000 0.776 96 P CB 0.800 32.368 31.700 -0.219 0.000 0.876 97 T N -0.523 113.923 114.554 -0.180 0.000 2.948 97 T HA 0.412 4.765 4.350 0.006 0.000 0.285 97 T C -2.068 172.602 174.700 -0.050 0.000 1.019 97 T CA -2.141 59.892 62.100 -0.112 0.000 1.013 97 T CB 0.884 69.700 68.868 -0.086 0.000 1.117 97 T HN 0.060 nan 8.240 nan 0.000 0.533 98 P HA -0.063 nan 4.420 nan 0.000 0.218 98 P C 1.625 178.919 177.300 -0.010 0.000 1.149 98 P CA 0.967 64.061 63.100 -0.010 0.000 0.817 98 P CB -0.084 31.614 31.700 -0.004 0.000 0.785 99 S N -2.415 113.276 115.700 -0.014 0.000 2.489 99 S HA -0.011 4.462 4.470 0.006 0.000 0.228 99 S C 0.823 175.420 174.600 -0.006 0.000 0.995 99 S CA 0.145 58.337 58.200 -0.013 0.000 0.934 99 S CB -0.866 62.323 63.200 -0.018 0.000 0.771 99 S HN 0.061 nan 8.310 nan 0.000 0.522 100 D N 2.337 122.738 120.400 0.001 0.000 2.362 100 D HA 0.158 4.801 4.640 0.006 0.000 0.238 100 D C 1.123 177.411 176.300 -0.019 0.000 1.212 100 D CA -0.009 53.995 54.000 0.008 0.000 0.902 100 D CB 0.462 41.292 40.800 0.050 0.000 1.180 100 D HN 0.528 nan 8.370 nan 0.000 0.445 101 C N 0.267 119.538 119.300 -0.049 0.000 2.705 101 C HA 0.092 4.556 4.460 0.006 0.000 0.365 101 C C 1.886 176.833 174.990 -0.071 0.000 1.353 101 C CA -0.667 58.314 59.018 -0.061 0.000 2.339 101 C CB 0.576 28.268 27.740 -0.080 0.000 2.576 101 C HN 0.582 nan 8.230 nan 0.000 0.716 102 Q N -0.137 119.631 119.800 -0.053 0.000 2.124 102 Q HA -0.153 4.190 4.340 0.006 0.000 0.202 102 Q C 1.896 177.865 176.000 -0.052 0.000 0.977 102 Q CA 1.792 57.572 55.803 -0.037 0.000 0.850 102 Q CB -0.286 28.438 28.738 -0.025 0.000 0.901 102 Q HN 0.889 nan 8.270 nan 0.000 0.429 103 L N 0.732 121.898 121.223 -0.094 0.000 2.012 103 L HA -0.191 4.152 4.340 0.006 0.000 0.210 103 L C 2.271 179.037 176.870 -0.174 0.000 1.073 103 L CA 1.624 56.386 54.840 -0.130 0.000 0.748 103 L CB -0.757 41.179 42.059 -0.205 0.000 0.891 103 L HN 0.229 nan 8.230 nan 0.000 0.431 104 L N -0.958 120.100 121.223 -0.274 0.000 2.083 104 L HA -0.217 4.126 4.340 0.006 0.000 0.209 104 L C 2.786 179.686 176.870 0.051 0.000 1.083 104 L CA 1.415 56.156 54.840 -0.165 0.000 0.752 104 L CB -0.356 41.594 42.059 -0.181 0.000 0.899 104 L HN 0.278 nan 8.230 nan 0.000 0.433 105 R N -0.675 119.849 120.500 0.040 0.000 2.119 105 R HA -0.149 4.195 4.340 0.006 0.000 0.222 105 R C 2.149 178.538 176.300 0.149 0.000 1.088 105 R CA 1.076 57.248 56.100 0.120 0.000 0.984 105 R CB -0.068 30.272 30.300 0.067 0.000 0.884 105 R HN 0.392 nan 8.270 nan 0.000 0.447 106 E N 0.412 120.654 120.200 0.070 0.000 2.051 106 E HA -0.148 4.206 4.350 0.006 0.000 0.189 106 E C 1.759 178.389 176.600 0.050 0.000 0.979 106 E CA 0.675 57.097 56.400 0.037 0.000 0.803 106 E CB 0.300 30.003 29.700 0.004 0.000 0.761 106 E HN 0.132 nan 8.360 nan 0.000 0.451 107 Q N -0.004 119.840 119.800 0.075 0.000 2.291 107 Q HA -0.163 4.181 4.340 0.006 0.000 0.205 107 Q C 1.663 177.795 176.000 0.220 0.000 0.970 107 Q CA 0.875 56.742 55.803 0.106 0.000 0.876 107 Q CB -0.349 28.445 28.738 0.092 0.000 0.935 107 Q HN 0.567 nan 8.270 nan 0.000 0.455 108 W N 0.770 122.115 121.300 0.074 0.000 2.378 108 W HA -0.150 4.513 4.660 0.005 0.000 0.313 108 W C 1.618 178.139 176.519 0.004 0.000 1.197 108 W CA 0.798 58.204 57.345 0.102 0.000 1.304 108 W CB -0.268 29.242 29.460 0.083 0.000 1.148 108 W HN 0.051 nan 8.180 nan 0.000 0.494 109 I N 1.060 121.559 120.570 -0.118 0.000 2.163 109 I HA -0.359 3.814 4.170 0.006 0.000 0.243 109 I C 2.735 178.684 176.117 -0.279 0.000 1.085 109 I CA 1.641 62.779 61.300 -0.269 0.000 1.347 109 I CB -0.569 37.358 38.000 -0.121 0.000 1.044 109 I HN -0.031 nan 8.210 nan 0.000 0.408 110 R N 0.555 120.961 120.500 -0.156 0.000 2.081 110 R HA -0.126 4.217 4.340 0.006 0.000 0.235 110 R C 2.487 178.681 176.300 -0.177 0.000 1.131 110 R CA 1.389 57.412 56.100 -0.128 0.000 0.960 110 R CB -0.520 29.740 30.300 -0.067 0.000 0.856 110 R HN 0.375 nan 8.270 nan 0.000 0.436 111 A N 1.862 124.569 122.820 -0.189 0.000 1.873 111 A HA -0.257 4.067 4.320 0.006 0.000 0.218 111 A C 1.945 179.257 177.584 -0.452 0.000 1.193 111 A CA 1.716 53.583 52.037 -0.284 0.000 0.629 111 A CB -0.397 18.520 19.000 -0.138 0.000 0.826 111 A HN 0.225 nan 8.150 nan 0.000 0.447 112 K N -1.716 118.359 120.400 -0.542 0.000 1.985 112 K HA -0.152 4.171 4.320 0.006 0.000 0.210 112 K C 1.980 178.303 176.600 -0.462 0.000 1.047 112 K CA 2.084 58.007 56.287 -0.605 0.000 0.932 112 K CB -0.369 31.380 32.500 -1.253 0.000 0.716 112 K HN 0.732 nan 8.250 nan 0.000 0.439 113 Y N 0.085 120.198 120.300 -0.312 0.000 2.396 113 Y HA 0.029 4.582 4.550 0.005 0.000 0.292 113 Y C 2.557 178.358 175.900 -0.164 0.000 1.128 113 Y CA 0.170 58.055 58.100 -0.358 0.000 1.194 113 Y CB 0.218 38.403 38.460 -0.459 0.000 1.124 113 Y HN 0.129 nan 8.280 nan 0.000 0.543 114 E N 0.887 121.085 120.200 -0.004 0.000 2.014 114 E HA -0.106 4.247 4.350 0.006 0.000 0.190 114 E C 2.051 178.644 176.600 -0.010 0.000 0.980 114 E CA 0.691 57.082 56.400 -0.014 0.000 0.807 114 E CB 0.097 29.770 29.700 -0.045 0.000 0.770 114 E HN 0.327 nan 8.360 nan 0.000 0.451 115 R N -0.056 120.410 120.500 -0.056 0.000 2.153 115 R HA 0.025 4.368 4.340 0.006 0.000 0.218 115 R C 0.425 176.705 176.300 -0.034 0.000 1.072 115 R CA 0.764 56.830 56.100 -0.057 0.000 0.990 115 R CB -0.027 30.212 30.300 -0.101 0.000 0.889 115 R HN 0.280 nan 8.270 nan 0.000 0.452 116 Q N -0.034 119.728 119.800 -0.063 0.000 2.487 116 Q HA -0.217 4.126 4.340 0.006 0.000 0.279 116 Q C 0.093 175.995 176.000 -0.163 0.000 1.228 116 Q CA 0.574 56.365 55.803 -0.019 0.000 0.873 116 Q CB -1.437 27.402 28.738 0.168 0.000 1.260 116 Q HN 0.493 nan 8.270 nan 0.000 0.471 117 E N -0.490 119.427 120.200 -0.472 0.000 2.333 117 E HA -0.166 4.187 4.350 0.006 0.000 0.200 117 E C 0.631 176.804 176.600 -0.713 0.000 1.010 117 E CA 1.169 57.160 56.400 -0.681 0.000 0.841 117 E CB -0.070 28.957 29.700 -1.122 0.000 0.757 117 E HN 0.569 nan 8.360 nan 0.000 0.508 118 F N -1.265 118.619 119.950 -0.111 0.000 2.683 118 F HA 0.270 4.801 4.527 0.006 0.000 0.306 118 F C 1.529 177.224 175.800 -0.175 0.000 1.102 118 F CA -0.301 57.617 58.000 -0.137 0.000 1.244 118 F CB 0.445 39.338 39.000 -0.179 0.000 1.029 118 F HN -0.084 nan 8.300 nan 0.000 0.545 119 I N -1.292 119.170 120.570 -0.181 0.000 3.081 119 I HA -0.030 4.143 4.170 0.006 0.000 0.274 119 I C -0.356 175.435 176.117 -0.544 0.000 1.178 119 I CA 0.652 61.672 61.300 -0.466 0.000 1.460 119 I CB 0.331 37.837 38.000 -0.824 0.000 1.137 119 I HN -0.019 nan 8.210 nan 0.000 0.443 120 Y N 0.666 120.945 120.300 -0.034 0.000 2.526 120 Y HA 0.296 4.849 4.550 0.006 0.000 0.328 120 Y C -1.906 173.971 175.900 -0.039 0.000 0.995 120 Y CA -2.095 55.983 58.100 -0.036 0.000 1.304 120 Y CB 0.711 39.142 38.460 -0.047 0.000 1.096 120 Y HN -0.114 nan 8.280 nan 0.000 0.499 121 P HA -0.195 nan 4.420 nan 0.000 0.218 121 P C 0.861 178.185 177.300 0.039 0.000 1.146 121 P CA 1.508 64.649 63.100 0.069 0.000 0.813 121 P CB 0.429 32.171 31.700 0.069 0.000 0.778 122 E N 0.154 120.382 120.200 0.046 0.000 2.114 122 E HA -0.215 4.138 4.350 0.006 0.000 0.199 122 E C 1.649 178.232 176.600 -0.029 0.000 1.008 122 E CA 1.376 57.780 56.400 0.006 0.000 0.810 122 E CB -0.707 28.992 29.700 -0.001 0.000 0.739 122 E HN 0.334 nan 8.360 nan 0.000 0.456 123 K N 0.355 120.741 120.400 -0.023 0.000 2.515 123 K HA -0.106 4.217 4.320 0.006 0.000 0.196 123 K C 1.394 177.918 176.600 -0.127 0.000 1.038 123 K CA 0.753 57.003 56.287 -0.063 0.000 0.967 123 K CB 0.039 32.504 32.500 -0.059 0.000 0.780 123 K HN 0.260 nan 8.250 nan 0.000 0.483 124 Q N 0.064 119.764 119.800 -0.166 0.000 2.319 124 Q HA -0.005 4.338 4.340 0.006 0.000 0.202 124 Q C 1.237 176.901 176.000 -0.561 0.000 0.896 124 Q CA 0.007 55.555 55.803 -0.425 0.000 0.942 124 Q CB 0.472 29.110 28.738 -0.166 0.000 1.083 124 Q HN 0.316 nan 8.270 nan 0.000 0.510 125 E N 1.517 121.557 120.200 -0.266 0.000 2.118 125 E HA -0.168 4.185 4.350 0.006 0.000 0.195 125 E C -0.861 175.632 176.600 -0.178 0.000 0.992 125 E CA 0.913 57.214 56.400 -0.165 0.000 0.804 125 E CB -0.266 29.386 29.700 -0.081 0.000 0.741 125 E HN 0.251 nan 8.360 nan 0.000 0.458 126 P HA -0.174 nan 4.420 nan 0.000 0.216 126 P C 0.391 177.655 177.300 -0.060 0.000 1.150 126 P CA 1.427 64.453 63.100 -0.124 0.000 0.843 126 P CB -0.151 31.520 31.700 -0.049 0.000 0.787 127 Y N -4.729 115.620 120.300 0.082 0.000 2.660 127 Y HA 0.586 5.139 4.550 0.005 0.000 0.254 127 Y C 0.995 176.991 175.900 0.161 0.000 1.176 127 Y CA -0.349 57.809 58.100 0.098 0.000 1.195 127 Y CB -0.508 38.075 38.460 0.206 0.000 1.190 127 Y HN -0.256 nan 8.280 nan 0.000 0.535 128 S N -0.328 115.413 115.700 0.068 0.000 2.666 128 S HA 0.387 4.860 4.470 0.006 0.000 0.239 128 S C 1.664 176.336 174.600 0.120 0.000 1.031 128 S CA 0.280 58.586 58.200 0.176 0.000 1.015 128 S CB 0.569 63.857 63.200 0.147 0.000 0.981 128 S HN 0.533 nan 8.310 nan 0.000 0.547 129 A N 1.124 123.986 122.820 0.070 0.000 2.169 129 A HA 0.517 4.840 4.320 0.006 0.000 0.212 129 A C 1.814 179.462 177.584 0.107 0.000 1.153 129 A CA 0.802 52.884 52.037 0.074 0.000 0.756 129 A CB -0.801 18.237 19.000 0.063 0.000 0.813 129 A HN 0.966 nan 8.150 nan 0.000 0.471 130 G N -2.583 106.289 108.800 0.120 0.000 2.155 130 G HA2 -0.312 3.651 3.960 0.006 0.000 0.257 130 G HA3 -0.312 3.651 3.960 0.006 0.000 0.257 130 G C -0.044 174.968 174.900 0.186 0.000 0.983 130 G CA 0.795 45.980 45.100 0.141 0.000 0.676 130 G HN 1.179 nan 8.290 nan 0.000 0.528 131 Y N -0.494 119.816 120.300 0.018 0.000 2.362 131 Y HA 0.657 5.211 4.550 0.005 0.000 0.326 131 Y C -0.430 175.451 175.900 -0.031 0.000 1.083 131 Y CA -1.167 56.942 58.100 0.014 0.000 1.073 131 Y CB 1.365 39.836 38.460 0.018 0.000 1.211 131 Y HN 0.294 nan 8.280 nan 0.000 0.433 132 R N 5.041 125.261 120.500 -0.467 0.000 2.621 132 R HA 0.520 4.864 4.340 0.006 0.000 0.284 132 R C -1.695 174.308 176.300 -0.494 0.000 0.998 132 R CA -0.527 55.286 56.100 -0.478 0.000 0.895 132 R CB 1.690 31.591 30.300 -0.665 0.000 1.195 132 R HN 0.848 nan 8.270 nan 0.000 0.450 133 E N 2.605 122.651 120.200 -0.256 0.000 2.340 133 E HA 0.769 5.122 4.350 0.006 0.000 0.273 133 E C -1.054 175.684 176.600 0.230 0.000 0.891 133 E CA -1.160 55.278 56.400 0.063 0.000 0.757 133 E CB 2.432 32.143 29.700 0.019 0.000 1.231 133 E HN 0.737 nan 8.360 nan 0.000 0.439 134 G N 1.158 110.220 108.800 0.437 0.000 2.338 134 G HA2 0.348 4.311 3.960 0.006 0.000 0.295 134 G HA3 0.348 4.311 3.960 0.006 0.000 0.295 134 G C -1.764 173.300 174.900 0.273 0.000 1.461 134 G CA -1.088 44.266 45.100 0.423 0.000 0.817 134 G HN 0.307 nan 8.290 nan 0.000 0.556 135 F N -0.096 119.964 119.950 0.182 0.000 2.399 135 F HA 0.740 5.273 4.527 0.009 0.000 0.342 135 F C 0.745 176.450 175.800 -0.158 0.000 1.106 135 F CA -0.180 57.817 58.000 -0.005 0.000 1.196 135 F CB 1.462 40.372 39.000 -0.149 0.000 1.163 135 F HN 0.161 nan 8.300 nan 0.000 0.547 136 L N 2.348 123.490 121.223 -0.135 0.000 2.464 136 L HA 0.306 4.649 4.340 0.006 0.000 0.266 136 L C -1.396 175.242 176.870 -0.386 0.000 0.965 136 L CA -0.851 53.757 54.840 -0.387 0.000 0.833 136 L CB 1.748 43.325 42.059 -0.803 0.000 1.296 136 L HN 0.588 nan 8.230 nan 0.000 0.405 137 W N 3.885 124.915 121.300 -0.451 0.000 2.469 137 W HA 0.249 4.911 4.660 0.002 0.000 0.321 137 W C 0.459 176.799 176.519 -0.299 0.000 1.415 137 W CA 0.107 57.166 57.345 -0.477 0.000 1.308 137 W CB 0.319 29.099 29.460 -1.133 0.000 1.368 137 W HN 0.256 nan 8.180 nan 0.000 0.546 138 K N 4.224 124.663 120.400 0.064 0.000 2.259 138 K HA 0.463 4.786 4.320 0.006 0.000 0.252 138 K C -0.262 176.264 176.600 -0.124 0.000 0.936 138 K CA -0.974 55.310 56.287 -0.005 0.000 0.810 138 K CB 1.277 33.742 32.500 -0.059 0.000 1.143 138 K HN 0.454 nan 8.250 nan 0.000 0.427 139 R N 2.187 122.473 120.500 -0.356 0.000 2.438 139 R HA 0.200 4.544 4.340 0.006 0.000 0.287 139 R C -0.019 176.074 176.300 -0.346 0.000 1.077 139 R CA -0.102 55.517 56.100 -0.801 0.000 1.034 139 R CB 0.680 30.453 30.300 -0.879 0.000 0.993 139 R HN 0.864 nan 8.270 nan 0.000 0.459 140 G N 2.422 111.052 108.800 -0.283 0.000 2.554 140 G HA2 -0.059 3.904 3.960 0.006 0.000 0.238 140 G HA3 -0.059 3.904 3.960 0.006 0.000 0.238 140 G C 0.568 175.411 174.900 -0.094 0.000 1.259 140 G CA -0.433 44.589 45.100 -0.130 0.000 0.843 140 G HN 0.846 nan 8.290 nan 0.000 0.582 141 R N -0.131 120.349 120.500 -0.033 0.000 2.073 141 R HA -0.073 4.271 4.340 0.006 0.000 0.234 141 R C 0.982 177.290 176.300 0.014 0.000 1.134 141 R CA 2.057 58.160 56.100 0.005 0.000 0.952 141 R CB 0.027 30.355 30.300 0.046 0.000 0.850 141 R HN 0.674 nan 8.270 nan 0.000 0.433 142 D N -1.058 119.349 120.400 0.012 0.000 2.482 142 D HA -0.057 4.586 4.640 0.006 0.000 0.251 142 D C 1.071 177.370 176.300 -0.001 0.000 1.073 142 D CA 0.270 54.280 54.000 0.018 0.000 0.892 142 D CB -0.213 40.609 40.800 0.038 0.000 1.202 142 D HN 0.327 nan 8.370 nan 0.000 0.496 143 N N 1.321 120.016 118.700 -0.009 0.000 2.512 143 N HA -0.046 4.697 4.740 0.006 0.000 0.183 143 N C 1.617 177.117 175.510 -0.016 0.000 1.073 143 N CA 1.373 54.421 53.050 -0.005 0.000 0.911 143 N CB -0.406 38.084 38.487 0.006 0.000 0.964 143 N HN 0.157 nan 8.380 nan 0.000 0.447 144 G N -1.015 107.749 108.800 -0.060 0.000 2.175 144 G HA2 -0.322 3.641 3.960 0.006 0.000 0.265 144 G HA3 -0.322 3.641 3.960 0.006 0.000 0.265 144 G C -0.106 174.764 174.900 -0.049 0.000 0.979 144 G CA 0.546 45.596 45.100 -0.084 0.000 0.663 144 G HN 0.456 nan 8.290 nan 0.000 0.533 145 Q N -1.111 118.669 119.800 -0.033 0.000 2.396 145 Q HA 0.649 4.992 4.340 0.006 0.000 0.221 145 Q C -0.377 175.606 176.000 -0.029 0.000 1.025 145 Q CA -0.056 55.796 55.803 0.081 0.000 0.946 145 Q CB 0.532 29.326 28.738 0.092 0.000 1.224 145 Q HN 0.253 nan 8.270 nan 0.000 0.539 146 F N 1.104 121.150 119.950 0.161 0.000 2.496 146 F HA 0.420 4.950 4.527 0.004 0.000 0.341 146 F C -0.344 175.680 175.800 0.373 0.000 1.134 146 F CA -0.327 57.816 58.000 0.238 0.000 0.968 146 F CB 0.914 40.113 39.000 0.332 0.000 1.205 146 F HN 0.137 nan 8.300 nan 0.000 0.436 147 L N 1.836 123.293 121.223 0.391 0.000 2.370 147 L HA 0.510 4.853 4.340 0.006 0.000 0.266 147 L C 0.105 176.991 176.870 0.026 0.000 1.002 147 L CA -1.070 53.965 54.840 0.324 0.000 0.818 147 L CB 2.283 44.437 42.059 0.158 0.000 1.325 147 L HN 0.443 nan 8.230 nan 0.000 0.418 148 S N 2.807 118.282 115.700 -0.374 0.000 2.505 148 S HA 0.415 4.888 4.470 0.006 0.000 0.276 148 S C -0.521 173.999 174.600 -0.134 0.000 1.274 148 S CA -0.417 57.344 58.200 -0.731 0.000 1.053 148 S CB -0.047 62.438 63.200 -1.192 0.000 0.919 148 S HN 0.498 nan 8.310 nan 0.000 0.490 149 R N 3.708 124.217 120.500 0.015 0.000 2.522 149 R HA 0.244 4.588 4.340 0.006 0.000 0.283 149 R C -0.949 175.263 176.300 -0.147 0.000 1.074 149 R CA -0.786 55.337 56.100 0.039 0.000 0.925 149 R CB 1.562 31.826 30.300 -0.059 0.000 1.205 149 R HN 0.694 nan 8.270 nan 0.000 0.436 150 K N 2.698 122.730 120.400 -0.613 0.000 2.451 150 K HA 0.147 4.470 4.320 0.006 0.000 0.280 150 K C -0.937 175.496 176.600 -0.278 0.000 1.020 150 K CA 0.496 56.216 56.287 -0.945 0.000 1.008 150 K CB 0.363 32.288 32.500 -0.958 0.000 0.917 150 K HN 0.257 nan 8.250 nan 0.000 0.478 151 F N 2.613 122.424 119.950 -0.231 0.000 2.556 151 F HA 0.490 5.020 4.527 0.005 0.000 0.327 151 F C -0.401 175.476 175.800 0.128 0.000 1.059 151 F CA -0.774 57.176 58.000 -0.083 0.000 0.953 151 F CB 2.125 40.873 39.000 -0.421 0.000 1.227 151 F HN 0.082 nan 8.300 nan 0.000 0.478 152 V N 3.571 123.680 119.914 0.326 0.000 2.577 152 V HA 0.269 4.392 4.120 0.006 0.000 0.294 152 V C -1.373 174.815 176.094 0.157 0.000 1.052 152 V CA -0.606 61.813 62.300 0.199 0.000 0.891 152 V CB 1.715 33.639 31.823 0.168 0.000 1.017 152 V HN 0.519 nan 8.190 nan 0.000 0.436 153 L N 4.675 125.990 121.223 0.154 0.000 2.275 153 L HA 0.867 5.210 4.340 0.006 0.000 0.288 153 L C 0.106 176.928 176.870 -0.079 0.000 1.046 153 L CA 0.632 55.535 54.840 0.104 0.000 0.805 153 L CB 1.568 43.762 42.059 0.224 0.000 1.193 153 L HN 0.784 nan 8.230 nan 0.000 0.426 154 T N 2.887 117.462 114.554 0.035 0.000 2.965 154 T HA 0.350 4.703 4.350 0.006 0.000 0.306 154 T C 0.586 175.368 174.700 0.136 0.000 0.991 154 T CA -0.426 61.764 62.100 0.148 0.000 1.001 154 T CB 0.606 69.637 68.868 0.272 0.000 0.984 154 T HN 0.828 nan 8.240 nan 0.000 0.446 155 E N 2.767 123.055 120.200 0.147 0.000 2.204 155 E HA -0.107 4.247 4.350 0.006 0.000 0.194 155 E C 2.064 178.735 176.600 0.118 0.000 0.989 155 E CA 0.431 56.910 56.400 0.132 0.000 0.824 155 E CB 0.179 29.969 29.700 0.151 0.000 0.756 155 E HN 0.623 nan 8.360 nan 0.000 0.477 156 R N 1.540 122.112 120.500 0.120 0.000 2.082 156 R HA -0.203 4.140 4.340 0.006 0.000 0.234 156 R C 1.793 178.140 176.300 0.078 0.000 1.136 156 R CA 1.891 58.044 56.100 0.087 0.000 0.935 156 R CB -0.000 30.349 30.300 0.081 0.000 0.842 156 R HN 0.148 nan 8.270 nan 0.000 0.430 157 E N -1.268 118.984 120.200 0.086 0.000 2.285 157 E HA 0.045 4.398 4.350 0.006 0.000 0.194 157 E C 0.601 177.233 176.600 0.054 0.000 0.997 157 E CA 0.488 56.926 56.400 0.063 0.000 0.845 157 E CB 0.294 30.030 29.700 0.059 0.000 0.782 157 E HN 0.679 nan 8.360 nan 0.000 0.491 158 G N 1.136 109.975 108.800 0.066 0.000 2.291 158 G HA2 -0.119 3.845 3.960 0.006 0.000 0.271 158 G HA3 -0.119 3.845 3.960 0.006 0.000 0.271 158 G C -0.200 174.698 174.900 -0.005 0.000 1.099 158 G CA 0.143 45.272 45.100 0.048 0.000 0.919 158 G HN 0.497 nan 8.290 nan 0.000 0.496 159 A N -0.967 121.858 122.820 0.008 0.000 2.589 159 A HA 0.828 5.151 4.320 0.006 0.000 0.296 159 A C -0.779 176.801 177.584 -0.007 0.000 1.062 159 A CA -0.439 51.582 52.037 -0.027 0.000 0.686 159 A CB 1.607 20.573 19.000 -0.058 0.000 1.282 159 A HN 1.643 nan 8.150 nan 0.000 0.404 160 L N 2.068 123.277 121.223 -0.022 0.000 2.292 160 L HA 0.717 5.061 4.340 0.006 0.000 0.284 160 L C 0.088 176.916 176.870 -0.071 0.000 1.065 160 L CA 0.168 55.022 54.840 0.024 0.000 0.806 160 L CB 0.717 42.818 42.059 0.070 0.000 1.175 160 L HN 0.724 nan 8.230 nan 0.000 0.431 161 K N 3.960 124.313 120.400 -0.079 0.000 2.469 161 K HA 0.568 4.891 4.320 0.006 0.000 0.254 161 K C -1.739 174.625 176.600 -0.393 0.000 0.939 161 K CA -0.831 55.268 56.287 -0.314 0.000 0.812 161 K CB 1.911 34.184 32.500 -0.378 0.000 1.301 161 K HN 0.543 nan 8.250 nan 0.000 0.433 162 Y N -0.974 118.870 120.300 -0.759 0.000 2.570 162 Y HA 0.762 5.315 4.550 0.005 0.000 0.345 162 Y C -1.484 173.906 175.900 -0.850 0.000 1.014 162 Y CA -1.531 56.009 58.100 -0.934 0.000 1.063 162 Y CB 1.427 38.957 38.460 -1.550 0.000 1.272 162 Y HN 0.427 nan 8.280 nan 0.000 0.477 163 F N 2.423 122.204 119.950 -0.281 0.000 2.518 163 F HA 0.441 4.971 4.527 0.006 0.000 0.323 163 F C -0.429 175.308 175.800 -0.105 0.000 1.129 163 F CA -0.895 56.990 58.000 -0.191 0.000 0.920 163 F CB 1.763 40.663 39.000 -0.167 0.000 1.160 163 F HN 0.712 nan 8.300 nan 0.000 0.440 169 K N -0.130 120.330 120.400 0.100 0.000 2.629 169 K HA 0.789 5.112 4.320 0.006 0.000 0.239 169 K C 1.028 177.726 176.600 0.162 0.000 1.102 169 K CA 1.768 58.104 56.287 0.080 0.000 1.019 169 K CB -1.269 31.258 32.500 0.045 0.000 1.481 169 K HN 2.221 nan 8.250 nan 0.000 0.455 170 E N 2.318 122.588 120.200 0.116 0.000 2.392 170 E HA 0.429 4.782 4.350 0.006 0.000 0.259 170 E C -2.398 174.231 176.600 0.048 0.000 1.108 170 E CA -1.633 54.825 56.400 0.097 0.000 0.916 170 E CB -0.390 29.307 29.700 -0.004 0.000 0.989 170 E HN 0.523 nan 8.360 nan 0.000 0.432 171 P HA 0.130 nan 4.420 nan 0.000 0.275 171 P C -0.025 176.895 177.300 -0.634 0.000 1.228 171 P CA -0.185 62.295 63.100 -1.034 0.000 0.786 171 P CB 1.370 32.224 31.700 -1.411 0.000 0.927 172 K N 2.102 122.113 120.400 -0.647 0.000 2.209 172 K HA 0.034 4.357 4.320 0.006 0.000 0.204 172 K C 0.211 176.414 176.600 -0.660 0.000 1.048 172 K CA 1.218 57.207 56.287 -0.498 0.000 0.940 172 K CB -0.271 32.027 32.500 -0.337 0.000 0.729 172 K HN 0.620 nan 8.250 nan 0.000 0.451 173 A N -1.192 121.033 122.820 -0.991 0.000 2.599 173 A HA 0.584 4.907 4.320 0.006 0.000 0.294 173 A C -1.743 175.376 177.584 -0.776 0.000 1.055 173 A CA -0.712 50.820 52.037 -0.842 0.000 0.683 173 A CB 1.696 20.135 19.000 -0.935 0.000 1.278 173 A HN -0.098 nan 8.150 nan 0.000 0.412 174 V N 1.816 121.410 119.914 -0.534 0.000 2.488 174 V HA 0.480 4.603 4.120 0.006 0.000 0.293 174 V C -0.613 175.180 176.094 -0.501 0.000 1.027 174 V CA -0.008 62.036 62.300 -0.427 0.000 0.862 174 V CB 1.384 33.032 31.823 -0.292 0.000 1.008 174 V HN 0.851 nan 8.190 nan 0.000 0.428 175 M N 4.709 123.986 119.600 -0.538 0.000 2.072 175 M HA 0.460 4.943 4.480 0.006 0.000 0.331 175 M C -0.008 176.102 176.300 -0.317 0.000 1.004 175 M CA -0.393 54.368 55.300 -0.898 0.000 0.952 175 M CB 1.329 33.483 32.600 -0.743 0.000 1.511 175 M HN 0.403 nan 8.290 nan 0.000 0.422 176 K N 1.939 122.318 120.400 -0.035 0.000 2.472 176 K HA -0.024 4.300 4.320 0.006 0.000 0.280 176 K C 0.993 177.620 176.600 0.045 0.000 1.028 176 K CA -0.086 56.259 56.287 0.096 0.000 1.045 176 K CB 0.832 33.469 32.500 0.227 0.000 0.902 176 K HN 0.598 nan 8.250 nan 0.000 0.478 177 I N 4.012 124.500 120.570 -0.136 0.000 2.567 177 I HA -0.216 3.957 4.170 0.006 0.000 0.257 177 I C 1.261 177.143 176.117 -0.392 0.000 1.184 177 I CA 1.574 62.753 61.300 -0.201 0.000 1.451 177 I CB -0.078 37.810 38.000 -0.188 0.000 1.089 177 I HN 0.604 nan 8.210 nan 0.000 0.441 178 E N -0.649 119.143 120.200 -0.680 0.000 2.160 178 E HA -0.248 4.105 4.350 0.006 0.000 0.195 178 E C 1.423 177.781 176.600 -0.403 0.000 0.991 178 E CA 1.783 57.746 56.400 -0.729 0.000 0.810 178 E CB -0.360 28.875 29.700 -0.776 0.000 0.742 178 E HN 0.693 nan 8.360 nan 0.000 0.466 179 H N -1.073 117.982 119.070 -0.025 0.000 2.652 179 H HA 0.271 4.830 4.556 0.005 0.000 0.274 179 H C -0.051 175.317 175.328 0.065 0.000 1.021 179 H CA -0.518 55.525 56.048 -0.008 0.000 1.187 179 H CB 0.542 30.213 29.762 -0.152 0.000 1.505 179 H HN -0.010 nan 8.280 nan 0.000 0.530 180 L N 1.700 123.021 121.223 0.164 0.000 2.380 180 L HA 0.132 4.476 4.340 0.006 0.000 0.273 180 L C 0.032 176.946 176.870 0.073 0.000 1.138 180 L CA -0.217 54.701 54.840 0.131 0.000 0.832 180 L CB 0.623 42.729 42.059 0.078 0.000 1.124 180 L HN 0.305 nan 8.230 nan 0.000 0.454 181 N N 1.967 120.706 118.700 0.064 0.000 2.292 181 N HA 0.769 5.513 4.740 0.006 0.000 0.303 181 N C -1.486 174.027 175.510 0.005 0.000 1.140 181 N CA -0.420 52.651 53.050 0.034 0.000 0.788 181 N CB 2.197 40.710 38.487 0.044 0.000 1.361 181 N HN 0.622 nan 8.380 nan 0.000 0.489 182 A N 0.632 123.457 122.820 0.007 0.000 2.449 182 A HA 0.732 5.056 4.320 0.006 0.000 0.302 182 A C -1.041 176.515 177.584 -0.047 0.000 1.048 182 A CA -0.540 51.492 52.037 -0.008 0.000 0.708 182 A CB 1.498 20.562 19.000 0.108 0.000 1.274 182 A HN 0.517 nan 8.150 nan 0.000 0.410 183 T N 1.253 115.654 114.554 -0.255 0.000 3.105 183 T HA 0.539 4.893 4.350 0.006 0.000 0.321 183 T C -1.475 172.974 174.700 -0.419 0.000 1.135 183 T CA -0.254 61.630 62.100 -0.361 0.000 1.053 183 T CB 0.203 68.810 68.868 -0.434 0.000 1.133 183 T HN 0.386 nan 8.240 nan 0.000 0.463 184 F N 3.463 123.139 119.950 -0.457 0.000 2.456 184 F HA 0.410 4.940 4.527 0.005 0.000 0.358 184 F C 1.269 176.976 175.800 -0.155 0.000 1.095 184 F CA 0.128 57.937 58.000 -0.317 0.000 1.216 184 F CB 0.950 39.727 39.000 -0.372 0.000 1.125 184 F HN 0.296 nan 8.300 nan 0.000 0.549 185 Q N 5.159 125.024 119.800 0.108 0.000 3.394 185 Q HA 0.194 4.537 4.340 0.006 0.000 0.285 185 Q C -2.127 173.945 176.000 0.120 0.000 0.866 185 Q CA -1.471 54.403 55.803 0.118 0.000 0.844 185 Q CB 0.985 29.815 28.738 0.153 0.000 1.472 185 Q HN 0.352 nan 8.270 nan 0.000 0.401 186 P HA -0.128 nan 4.420 nan 0.000 0.217 186 P C 1.174 178.491 177.300 0.029 0.000 1.150 186 P CA 1.512 64.666 63.100 0.090 0.000 0.832 186 P CB 0.374 32.117 31.700 0.073 0.000 0.787 187 A N 0.242 123.077 122.820 0.025 0.000 1.855 187 A HA -0.213 4.110 4.320 0.006 0.000 0.215 187 A C 2.337 179.898 177.584 -0.038 0.000 1.191 187 A CA 1.911 53.947 52.037 -0.002 0.000 0.613 187 A CB -1.292 17.724 19.000 0.027 0.000 0.829 187 A HN 0.092 nan 8.150 nan 0.000 0.442 188 K N -0.340 120.041 120.400 -0.032 0.000 2.009 188 K HA -0.096 4.227 4.320 0.006 0.000 0.210 188 K C 1.704 178.209 176.600 -0.159 0.000 1.049 188 K CA 1.844 58.047 56.287 -0.141 0.000 0.929 188 K CB -0.304 32.147 32.500 -0.083 0.000 0.714 188 K HN 0.509 nan 8.250 nan 0.000 0.440 189 I N -0.086 120.449 120.570 -0.059 0.000 3.111 189 I HA -0.036 4.137 4.170 0.006 0.000 0.272 189 I C 1.141 177.218 176.117 -0.067 0.000 1.268 189 I CA 0.765 62.052 61.300 -0.022 0.000 1.467 189 I CB -0.051 38.021 38.000 0.121 0.000 1.087 189 I HN 0.591 nan 8.210 nan 0.000 0.467 190 G N 0.988 109.735 108.800 -0.088 0.000 2.143 190 G HA2 -0.279 3.684 3.960 0.006 0.000 0.248 190 G HA3 -0.279 3.684 3.960 0.006 0.000 0.248 190 G C 0.181 174.968 174.900 -0.189 0.000 0.991 190 G CA 0.112 45.130 45.100 -0.137 0.000 0.689 190 G HN 0.506 nan 8.290 nan 0.000 0.522 191 H N -0.262 118.654 119.070 -0.258 0.000 2.856 191 H HA 0.389 4.948 4.556 0.005 0.000 0.355 191 H C -1.836 173.366 175.328 -0.210 0.000 1.079 191 H CA -0.955 54.877 56.048 -0.360 0.000 1.240 191 H CB 2.562 31.962 29.762 -0.603 0.000 1.701 191 H HN -0.019 nan 8.280 nan 0.000 0.527 192 P HA -0.124 nan 4.420 nan 0.000 0.219 192 P C 0.203 177.691 177.300 0.313 0.000 1.146 192 P CA 1.440 64.557 63.100 0.029 0.000 0.808 192 P CB 0.214 31.822 31.700 -0.153 0.000 0.779 193 H N -0.867 118.425 119.070 0.370 0.000 2.488 193 H HA 0.365 4.925 4.556 0.005 0.000 0.294 193 H C 0.903 176.366 175.328 0.224 0.000 1.088 193 H CA -0.852 55.366 56.048 0.283 0.000 1.086 193 H CB 0.127 30.044 29.762 0.259 0.000 1.569 193 H HN 0.085 nan 8.280 nan 0.000 0.548 194 G N 1.513 110.490 108.800 0.295 0.000 2.358 194 G HA2 0.319 4.283 3.960 0.006 0.000 0.273 194 G HA3 0.319 4.283 3.960 0.006 0.000 0.273 194 G C -0.791 174.152 174.900 0.071 0.000 1.215 194 G CA -0.337 44.864 45.100 0.169 0.000 0.910 194 G HN 0.146 nan 8.290 nan 0.000 0.467 195 L N 1.928 123.081 121.223 -0.116 0.000 2.333 195 L HA 0.493 4.836 4.340 0.006 0.000 0.280 195 L C 0.005 176.730 176.870 -0.241 0.000 1.004 195 L CA -0.853 53.722 54.840 -0.442 0.000 0.820 195 L CB 2.067 43.713 42.059 -0.690 0.000 1.247 195 L HN 0.592 nan 8.230 nan 0.000 0.416 196 Q N 3.883 123.544 119.800 -0.232 0.000 2.322 196 Q HA 0.599 4.943 4.340 0.006 0.000 0.256 196 Q C -1.706 174.132 176.000 -0.270 0.000 0.960 196 Q CA -0.541 55.120 55.803 -0.237 0.000 0.934 196 Q CB 1.242 29.930 28.738 -0.083 0.000 1.200 196 Q HN 0.595 nan 8.270 nan 0.000 0.435 197 V N 4.082 123.814 119.914 -0.303 0.000 2.417 197 V HA 0.481 4.605 4.120 0.006 0.000 0.291 197 V C -0.051 175.940 176.094 -0.170 0.000 1.024 197 V CA -0.654 61.530 62.300 -0.194 0.000 0.861 197 V CB 1.517 33.236 31.823 -0.172 0.000 0.985 197 V HN 0.936 nan 8.190 nan 0.000 0.436 198 T N 1.917 116.434 114.554 -0.061 0.000 2.807 198 T HA 0.630 4.983 4.350 0.006 0.000 0.279 198 T C -1.115 173.649 174.700 0.107 0.000 0.993 198 T CA -0.608 61.488 62.100 -0.006 0.000 0.970 198 T CB 1.301 70.191 68.868 0.037 0.000 0.950 198 T HN 0.488 nan 8.240 nan 0.000 0.441 199 Y N 3.851 124.133 120.300 -0.029 0.000 2.335 199 Y HA 0.627 5.180 4.550 0.006 0.000 0.338 199 Y C -1.103 174.803 175.900 0.011 0.000 0.977 199 Y CA -2.067 56.041 58.100 0.013 0.000 1.114 199 Y CB 1.525 39.992 38.460 0.012 0.000 1.182 199 Y HN 0.774 nan 8.280 nan 0.000 0.463 200 L N 6.722 127.681 121.223 -0.441 0.000 2.314 200 L HA 0.565 4.909 4.340 0.006 0.000 0.275 200 L C -0.703 175.676 176.870 -0.818 0.000 1.068 200 L CA -0.207 54.372 54.840 -0.435 0.000 0.894 200 L CB -0.349 41.581 42.059 -0.215 0.000 1.275 200 L HN 0.705 nan 8.230 nan 0.000 0.432 201 K N 2.504 122.501 120.400 -0.671 0.000 2.265 201 K HA 0.533 4.857 4.320 0.006 0.000 0.267 201 K C 0.093 176.539 176.600 -0.258 0.000 0.994 201 K CA -0.077 55.905 56.287 -0.508 0.000 0.860 201 K CB 0.241 32.593 32.500 -0.247 0.000 1.099 201 K HN 0.653 nan 8.250 nan 0.000 0.448 202 D N 1.473 121.715 120.400 -0.264 0.000 2.737 202 D HA -0.261 4.382 4.640 0.006 0.000 0.243 202 D C 0.771 176.935 176.300 -0.226 0.000 1.109 202 D CA 1.814 55.697 54.000 -0.195 0.000 0.702 202 D CB -1.919 38.809 40.800 -0.119 0.000 1.068 202 D HN 1.610 nan 8.370 nan 0.000 0.432 203 N N -1.637 116.902 118.700 -0.268 0.000 2.717 203 N HA -0.322 4.422 4.740 0.006 0.000 0.248 203 N C 0.363 175.802 175.510 -0.119 0.000 1.099 203 N CA 2.143 55.038 53.050 -0.258 0.000 0.843 203 N CB -1.462 36.677 38.487 -0.579 0.000 1.155 203 N HN 0.748 nan 8.380 nan 0.000 0.580 204 S N -1.056 114.594 115.700 -0.082 0.000 2.501 204 S HA 0.682 5.156 4.470 0.006 0.000 0.301 204 S C -0.188 174.458 174.600 0.077 0.000 1.096 204 S CA 0.437 58.658 58.200 0.036 0.000 1.063 204 S CB 1.571 64.794 63.200 0.038 0.000 1.042 204 S HN 0.606 nan 8.310 nan 0.000 0.494 205 T N 4.341 118.988 114.554 0.155 0.000 2.912 205 T HA 0.335 4.688 4.350 0.006 0.000 0.326 205 T C -0.317 174.400 174.700 0.028 0.000 1.080 205 T CA -0.532 61.615 62.100 0.078 0.000 1.000 205 T CB 0.478 69.385 68.868 0.066 0.000 1.008 205 T HN 0.606 nan 8.240 nan 0.000 0.473 206 R N 3.521 123.979 120.500 -0.070 0.000 2.442 206 R HA 0.226 4.570 4.340 0.006 0.000 0.291 206 R C -0.426 175.712 176.300 -0.270 0.000 1.069 206 R CA -0.125 55.715 56.100 -0.433 0.000 1.022 206 R CB 0.058 30.188 30.300 -0.283 0.000 0.976 206 R HN 0.319 nan 8.270 nan 0.000 0.443 207 N N 4.704 123.196 118.700 -0.347 0.000 2.425 207 N HA 0.308 5.052 4.740 0.006 0.000 0.268 207 N C -0.716 174.444 175.510 -0.583 0.000 0.991 207 N CA -0.251 52.536 53.050 -0.438 0.000 0.931 207 N CB 1.088 39.361 38.487 -0.358 0.000 1.130 207 N HN 0.510 nan 8.380 nan 0.000 0.493 208 I N 2.107 122.300 120.570 -0.628 0.000 2.412 208 I HA 0.408 4.581 4.170 0.006 0.000 0.296 208 I C -0.695 174.983 176.117 -0.732 0.000 0.987 208 I CA -0.634 60.367 61.300 -0.498 0.000 1.180 208 I CB 0.901 38.741 38.000 -0.268 0.000 1.340 208 I HN 0.278 nan 8.210 nan 0.000 0.455 209 F N 7.239 127.121 119.950 -0.114 0.000 2.496 209 F HA 0.581 5.111 4.527 0.005 0.000 0.341 209 F C -0.038 175.775 175.800 0.022 0.000 1.134 209 F CA -0.673 57.306 58.000 -0.035 0.000 0.968 209 F CB 1.153 40.165 39.000 0.019 0.000 1.205 209 F HN 0.176 nan 8.300 nan 0.000 0.436 210 I N 1.113 121.742 120.570 0.098 0.000 3.042 210 I HA 0.869 5.042 4.170 0.006 0.000 0.310 210 I C -1.600 174.557 176.117 0.066 0.000 1.117 210 I CA -1.401 59.894 61.300 -0.008 0.000 1.003 210 I CB 2.776 40.543 38.000 -0.388 0.000 1.228 210 I HN 0.529 nan 8.210 nan 0.000 0.443 211 Y N 0.207 120.478 120.300 -0.048 0.000 2.624 211 Y HA 0.630 5.183 4.550 0.005 0.000 0.334 211 Y C -1.782 174.164 175.900 0.076 0.000 1.155 211 Y CA -1.041 57.007 58.100 -0.087 0.000 1.046 211 Y CB 1.077 39.277 38.460 -0.434 0.000 1.316 211 Y HN 0.800 nan 8.280 nan 0.000 0.457 212 H N 2.053 121.329 119.070 0.343 0.000 2.538 212 H HA 0.395 4.954 4.556 0.006 0.000 0.353 212 H C -0.000 175.696 175.328 0.614 0.000 1.109 212 H CA -0.346 55.940 56.048 0.396 0.000 1.192 212 H CB 2.385 32.323 29.762 0.294 0.000 1.555 212 H HN 1.045 nan 8.280 nan 0.000 0.518 213 E N 1.908 122.552 120.200 0.739 0.000 2.118 213 E HA -0.132 4.221 4.350 0.006 0.000 0.195 213 E C 0.169 177.190 176.600 0.702 0.000 0.992 213 E CA 0.955 57.740 56.400 0.641 0.000 0.804 213 E CB 0.303 30.267 29.700 0.440 0.000 0.741 213 E HN 0.476 nan 8.360 nan 0.000 0.458 214 D N -0.960 119.877 120.400 0.727 0.000 2.210 214 D HA 0.054 4.697 4.640 0.006 0.000 0.249 214 D C 0.829 177.092 176.300 -0.062 0.000 1.078 214 D CA -0.041 54.135 54.000 0.293 0.000 0.875 214 D CB 1.647 42.523 40.800 0.126 0.000 1.175 214 D HN 0.086 nan 8.370 nan 0.000 0.440 215 G N 3.629 112.268 108.800 -0.268 0.000 2.394 215 G HA2 -0.251 3.713 3.960 0.006 0.000 0.214 215 G HA3 -0.251 3.713 3.960 0.006 0.000 0.214 215 G C 1.428 176.201 174.900 -0.210 0.000 1.176 215 G CA 0.669 45.427 45.100 -0.569 0.000 0.786 215 G HN 0.577 nan 8.290 nan 0.000 0.533 216 K N 0.336 120.679 120.400 -0.095 0.000 2.113 216 K HA -0.140 4.184 4.320 0.006 0.000 0.208 216 K C 2.241 178.835 176.600 -0.010 0.000 1.047 216 K CA 1.578 57.856 56.287 -0.015 0.000 0.928 216 K CB -0.012 32.492 32.500 0.005 0.000 0.716 216 K HN 0.171 nan 8.250 nan 0.000 0.446 217 E N 0.568 120.688 120.200 -0.133 0.000 2.107 217 E HA -0.140 4.213 4.350 0.006 0.000 0.191 217 E C 1.984 178.641 176.600 0.095 0.000 0.982 217 E CA 0.670 56.970 56.400 -0.167 0.000 0.809 217 E CB -0.219 29.075 29.700 -0.677 0.000 0.756 217 E HN 0.322 nan 8.360 nan 0.000 0.459 218 I N 0.722 121.361 120.570 0.114 0.000 2.315 218 I HA -0.187 3.987 4.170 0.006 0.000 0.248 218 I C 2.093 178.446 176.117 0.393 0.000 1.117 218 I CA 0.767 62.260 61.300 0.322 0.000 1.404 218 I CB -0.062 38.120 38.000 0.303 0.000 1.071 218 I HN -0.160 nan 8.210 nan 0.000 0.419 219 V N 0.458 120.554 119.914 0.303 0.000 2.453 219 V HA -0.215 3.908 4.120 0.006 0.000 0.247 219 V C 2.146 178.407 176.094 0.279 0.000 1.048 219 V CA 1.777 64.284 62.300 0.344 0.000 1.049 219 V CB -0.818 31.126 31.823 0.202 0.000 0.672 219 V HN 0.353 nan 8.190 nan 0.000 0.457 220 D N -0.742 119.791 120.400 0.222 0.000 2.084 220 D HA -0.202 4.441 4.640 0.006 0.000 0.194 220 D C 1.908 178.305 176.300 0.162 0.000 0.990 220 D CA 1.430 55.556 54.000 0.210 0.000 0.826 220 D CB -0.303 40.600 40.800 0.172 0.000 0.971 220 D HN 0.549 nan 8.370 nan 0.000 0.453 221 W N 0.620 121.994 121.300 0.124 0.000 2.302 221 W HA -0.265 4.398 4.660 0.005 0.000 0.320 221 W C 2.301 178.865 176.519 0.073 0.000 1.241 221 W CA 0.749 58.136 57.345 0.071 0.000 1.264 221 W CB -0.746 28.724 29.460 0.017 0.000 1.154 221 W HN -0.056 nan 8.180 nan 0.000 0.483 222 F N 1.664 121.728 119.950 0.190 0.000 2.091 222 F HA -0.298 4.232 4.527 0.005 0.000 0.299 222 F C 2.081 177.872 175.800 -0.014 0.000 1.103 222 F CA 2.086 60.106 58.000 0.032 0.000 1.228 222 F CB -1.008 38.044 39.000 0.086 0.000 0.984 222 F HN -0.143 nan 8.300 nan 0.000 0.477 223 N N 0.372 118.977 118.700 -0.158 0.000 2.331 223 N HA -0.061 4.683 4.740 0.006 0.000 0.180 223 N C 2.004 177.433 175.510 -0.136 0.000 1.019 223 N CA 1.031 53.877 53.050 -0.339 0.000 0.881 223 N CB -0.428 37.728 38.487 -0.553 0.000 0.972 223 N HN 0.403 nan 8.380 nan 0.000 0.435 224 A N 1.808 124.630 122.820 0.003 0.000 1.883 224 A HA -0.102 4.221 4.320 0.006 0.000 0.217 224 A C 2.374 179.908 177.584 -0.084 0.000 1.186 224 A CA 0.955 52.994 52.037 0.003 0.000 0.624 224 A CB -0.830 18.173 19.000 0.006 0.000 0.822 224 A HN 0.184 nan 8.150 nan 0.000 0.444 225 L N -1.156 120.045 121.223 -0.036 0.000 2.012 225 L HA -0.252 4.092 4.340 0.006 0.000 0.210 225 L C 2.939 179.716 176.870 -0.155 0.000 1.073 225 L CA 1.803 56.611 54.840 -0.052 0.000 0.748 225 L CB -0.451 41.600 42.059 -0.013 0.000 0.891 225 L HN 0.390 nan 8.230 nan 0.000 0.431 226 R N -0.469 119.864 120.500 -0.278 0.000 2.081 226 R HA -0.146 4.197 4.340 0.006 0.000 0.235 226 R C 2.417 178.539 176.300 -0.297 0.000 1.131 226 R CA 1.281 57.226 56.100 -0.258 0.000 0.960 226 R CB -0.500 29.619 30.300 -0.301 0.000 0.856 226 R HN 0.373 nan 8.270 nan 0.000 0.436 227 A N 1.307 123.748 122.820 -0.632 0.000 1.908 227 A HA -0.164 4.159 4.320 0.006 0.000 0.218 227 A C 2.382 179.631 177.584 -0.559 0.000 1.181 227 A CA 1.807 53.169 52.037 -1.125 0.000 0.627 227 A CB -0.713 17.500 19.000 -1.312 0.000 0.818 227 A HN 0.412 nan 8.150 nan 0.000 0.445 228 A N -0.490 122.191 122.820 -0.232 0.000 1.902 228 A HA -0.161 4.162 4.320 0.006 0.000 0.217 228 A C 2.259 179.874 177.584 0.051 0.000 1.181 228 A CA 1.464 53.486 52.037 -0.025 0.000 0.623 228 A CB -0.444 18.561 19.000 0.008 0.000 0.818 228 A HN 0.455 nan 8.150 nan 0.000 0.443 229 R N -1.761 118.756 120.500 0.027 0.000 2.075 229 R HA -0.083 4.260 4.340 0.006 0.000 0.232 229 R C 1.980 178.414 176.300 0.223 0.000 1.126 229 R CA 1.383 57.565 56.100 0.137 0.000 0.963 229 R CB -0.923 29.426 30.300 0.082 0.000 0.858 229 R HN 0.610 nan 8.270 nan 0.000 0.435 230 F N 1.455 121.364 119.950 -0.069 0.000 2.075 230 F HA -0.185 4.345 4.527 0.005 0.000 0.297 230 F C 2.141 177.964 175.800 0.039 0.000 1.113 230 F CA 1.633 59.604 58.000 -0.049 0.000 1.218 230 F CB -0.670 38.242 39.000 -0.146 0.000 0.984 230 F HN 0.107 nan 8.300 nan 0.000 0.472 231 H N -2.543 116.514 119.070 -0.022 0.000 2.353 231 H HA -0.215 4.344 4.556 0.005 0.000 0.300 231 H C 2.072 177.353 175.328 -0.079 0.000 1.090 231 H CA 1.640 57.608 56.048 -0.134 0.000 1.327 231 H CB -0.649 29.105 29.762 -0.014 0.000 1.383 231 H HN 0.438 nan 8.280 nan 0.000 0.508 232 Y N 1.696 122.041 120.300 0.075 0.000 2.114 232 Y HA -0.276 4.277 4.550 0.006 0.000 0.282 232 Y C 2.117 178.052 175.900 0.059 0.000 1.165 232 Y CA 1.485 59.617 58.100 0.053 0.000 1.148 232 Y CB -0.593 37.898 38.460 0.052 0.000 0.972 232 Y HN 0.071 nan 8.280 nan 0.000 0.504 233 L N 0.175 121.316 121.223 -0.137 0.000 2.083 233 L HA -0.250 4.093 4.340 0.006 0.000 0.209 233 L C 2.607 179.415 176.870 -0.103 0.000 1.083 233 L CA 1.559 56.331 54.840 -0.112 0.000 0.752 233 L CB -0.631 41.478 42.059 0.084 0.000 0.899 233 L HN 0.341 nan 8.230 nan 0.000 0.433 234 Q N -0.801 118.870 119.800 -0.214 0.000 2.135 234 Q HA -0.187 4.156 4.340 0.006 0.000 0.204 234 Q C 2.284 178.197 176.000 -0.144 0.000 0.981 234 Q CA 1.452 57.132 55.803 -0.205 0.000 0.856 234 Q CB -0.070 28.480 28.738 -0.314 0.000 0.902 234 Q HN 0.383 nan 8.270 nan 0.000 0.425 235 V N 0.083 119.882 119.914 -0.192 0.000 2.599 235 V HA -0.074 4.050 4.120 0.006 0.000 0.245 235 V C 2.062 177.995 176.094 -0.268 0.000 1.046 235 V CA 1.328 63.516 62.300 -0.188 0.000 1.065 235 V CB -0.393 31.338 31.823 -0.153 0.000 0.703 235 V HN 0.320 nan 8.190 nan 0.000 0.464 236 A N -0.625 121.936 122.820 -0.432 0.000 1.969 236 A HA -0.001 4.323 4.320 0.006 0.000 0.218 236 A C 0.858 178.015 177.584 -0.712 0.000 1.169 236 A CA 1.328 53.010 52.037 -0.591 0.000 0.635 236 A CB -0.282 18.251 19.000 -0.779 0.000 0.810 236 A HN 0.506 nan 8.150 nan 0.000 0.445 237 F N -0.280 119.551 119.950 -0.199 0.000 2.872 237 F HA 0.357 4.887 4.527 0.005 0.000 0.365 237 F C -2.815 172.928 175.800 -0.094 0.000 1.296 237 F CA -2.790 55.145 58.000 -0.108 0.000 1.199 237 F CB 1.204 40.161 39.000 -0.072 0.000 1.687 237 F HN -0.063 nan 8.300 nan 0.000 0.604 238 P HA 0.441 nan 4.420 nan 0.000 0.276 238 P C 0.969 178.294 177.300 0.042 0.000 1.252 238 P CA 0.398 63.506 63.100 0.012 0.000 0.802 238 P CB 1.514 33.197 31.700 -0.028 0.000 1.035 239 G N -0.272 108.550 108.800 0.036 0.000 2.363 239 G HA2 -0.226 3.738 3.960 0.006 0.000 0.238 239 G HA3 -0.226 3.738 3.960 0.006 0.000 0.238 239 G C 0.427 175.361 174.900 0.058 0.000 1.062 239 G CA 0.139 45.265 45.100 0.044 0.000 0.629 239 G HN 0.872 nan 8.290 nan 0.000 0.514 240 A N 0.997 123.864 122.820 0.079 0.000 2.450 240 A HA 0.667 4.990 4.320 0.006 0.000 0.255 240 A C 1.013 178.635 177.584 0.063 0.000 1.096 240 A CA 1.113 53.193 52.037 0.071 0.000 0.778 240 A CB 0.261 19.308 19.000 0.079 0.000 1.031 240 A HN 2.005 nan 8.150 nan 0.000 0.494 241 S N 1.885 117.622 115.700 0.062 0.000 2.624 241 S HA 0.173 4.647 4.470 0.006 0.000 0.263 241 S C 0.312 174.983 174.600 0.118 0.000 1.287 241 S CA -0.114 58.132 58.200 0.077 0.000 0.990 241 S CB 0.610 63.848 63.200 0.063 0.000 0.950 241 S HN 0.628 nan 8.310 nan 0.000 0.561 242 D N 1.311 121.810 120.400 0.166 0.000 2.117 242 D HA -0.041 4.602 4.640 0.006 0.000 0.197 242 D C 2.245 178.652 176.300 0.178 0.000 0.987 242 D CA 1.725 55.898 54.000 0.288 0.000 0.829 242 D CB -0.979 40.017 40.800 0.326 0.000 0.961 242 D HN 0.698 nan 8.370 nan 0.000 0.460 243 A N 1.225 124.104 122.820 0.098 0.000 1.908 243 A HA -0.211 4.112 4.320 0.006 0.000 0.218 243 A C 1.718 179.329 177.584 0.045 0.000 1.181 243 A CA 1.872 53.939 52.037 0.050 0.000 0.627 243 A CB -0.419 18.600 19.000 0.033 0.000 0.818 243 A HN 0.039 nan 8.150 nan 0.000 0.445 244 D N -0.613 119.820 120.400 0.054 0.000 2.277 244 D HA 0.021 4.664 4.640 0.006 0.000 0.208 244 D C 1.731 178.052 176.300 0.035 0.000 0.962 244 D CA 0.602 54.622 54.000 0.034 0.000 0.865 244 D CB -0.035 40.780 40.800 0.025 0.000 0.939 244 D HN 0.469 nan 8.370 nan 0.000 0.510 245 L N -0.378 120.899 121.223 0.091 0.000 2.357 245 L HA 0.033 4.377 4.340 0.006 0.000 0.211 245 L C 2.211 179.169 176.870 0.146 0.000 1.075 245 L CA 0.150 55.065 54.840 0.124 0.000 0.830 245 L CB 0.047 42.234 42.059 0.214 0.000 0.996 245 L HN -0.106 nan 8.230 nan 0.000 0.467 246 V N 1.168 121.151 119.914 0.114 0.000 2.324 246 V HA -0.185 3.938 4.120 0.006 0.000 0.250 246 V C -0.334 175.771 176.094 0.018 0.000 1.060 246 V CA 2.088 64.400 62.300 0.020 0.000 1.042 246 V CB -1.440 30.346 31.823 -0.063 0.000 0.650 246 V HN 0.337 nan 8.190 nan 0.000 0.450 247 P HA -0.085 nan 4.420 nan 0.000 0.226 247 P C 1.412 178.727 177.300 0.025 0.000 1.153 247 P CA 1.134 64.243 63.100 0.015 0.000 0.777 247 P CB -0.024 31.679 31.700 0.006 0.000 0.794 248 K N -0.940 119.477 120.400 0.028 0.000 2.305 248 K HA 0.084 4.408 4.320 0.006 0.000 0.199 248 K C 1.841 178.467 176.600 0.045 0.000 1.047 248 K CA 0.311 56.614 56.287 0.027 0.000 0.976 248 K CB -0.426 32.076 32.500 0.003 0.000 0.765 248 K HN 0.105 nan 8.250 nan 0.000 0.474 249 L N 0.826 122.082 121.223 0.054 0.000 1.997 249 L HA -0.225 4.118 4.340 0.006 0.000 0.216 249 L C 0.974 177.853 176.870 0.015 0.000 1.074 249 L CA 1.233 56.101 54.840 0.047 0.000 0.763 249 L CB -0.441 41.631 42.059 0.021 0.000 0.890 249 L HN 0.183 nan 8.230 nan 0.000 0.434 250 S N -2.084 113.625 115.700 0.014 0.000 2.546 250 S HA 0.486 4.960 4.470 0.006 0.000 0.272 250 S C -0.642 173.974 174.600 0.028 0.000 1.140 250 S CA -1.022 57.187 58.200 0.016 0.000 0.920 250 S CB 2.241 65.445 63.200 0.007 0.000 1.083 250 S HN 0.015 nan 8.310 nan 0.000 0.476 251 R N 2.388 122.892 120.500 0.006 0.000 2.312 251 R HA 0.576 4.919 4.340 0.006 0.000 0.311 251 R C -0.478 175.755 176.300 -0.111 0.000 1.004 251 R CA -0.810 55.285 56.100 -0.007 0.000 0.902 251 R CB 0.245 30.564 30.300 0.032 0.000 1.073 251 R HN 0.808 nan 8.270 nan 0.000 0.457 252 N N 1.348 119.988 118.700 -0.101 0.000 2.498 252 N HA 0.268 5.011 4.740 0.006 0.000 0.287 252 N C -0.530 174.901 175.510 -0.131 0.000 1.097 252 N CA -0.501 52.422 53.050 -0.212 0.000 0.973 252 N CB 0.602 39.037 38.487 -0.087 0.000 1.153 252 N HN 0.538 nan 8.380 nan 0.000 0.472 253 Y N 0.913 121.219 120.300 0.009 0.000 2.497 253 Y HA 0.020 4.573 4.550 0.005 0.000 0.334 253 Y C 1.770 177.636 175.900 -0.056 0.000 1.199 253 Y CA -0.678 57.416 58.100 -0.009 0.000 1.425 253 Y CB 0.714 39.177 38.460 0.006 0.000 1.291 253 Y HN 0.385 nan 8.280 nan 0.000 0.562 254 L N 1.536 122.809 121.223 0.083 0.000 2.109 254 L HA -0.036 4.307 4.340 0.006 0.000 0.207 254 L C 0.430 177.193 176.870 -0.178 0.000 1.086 254 L CA 1.200 56.009 54.840 -0.052 0.000 0.760 254 L CB -0.172 41.843 42.059 -0.072 0.000 0.910 254 L HN 0.519 nan 8.230 nan 0.000 0.437 255 K N -0.277 119.970 120.400 -0.254 0.000 2.569 255 K HA 0.357 4.680 4.320 0.006 0.000 0.259 255 K C -1.526 174.740 176.600 -0.556 0.000 0.932 255 K CA -0.379 55.574 56.287 -0.556 0.000 0.833 255 K CB 1.640 33.509 32.500 -1.052 0.000 1.340 255 K HN -0.003 nan 8.250 nan 0.000 0.429 256 E N 1.288 121.198 120.200 -0.482 0.000 2.423 256 E HA 0.839 5.192 4.350 0.006 0.000 0.269 256 E C -0.669 175.615 176.600 -0.526 0.000 0.948 256 E CA -1.463 54.680 56.400 -0.429 0.000 0.802 256 E CB 2.062 31.616 29.700 -0.243 0.000 1.339 256 E HN 0.828 nan 8.360 nan 0.000 0.445 257 G N -0.204 108.030 108.800 -0.944 0.000 2.339 257 G HA2 0.023 3.987 3.960 0.006 0.000 0.381 257 G HA3 0.023 3.987 3.960 0.006 0.000 0.381 257 G C -1.651 173.065 174.900 -0.307 0.000 1.400 257 G CA -1.138 43.568 45.100 -0.657 0.000 1.002 257 G HN 0.335 nan 8.290 nan 0.000 0.633 258 Y N -0.172 120.266 120.300 0.231 0.000 2.357 258 Y HA 0.709 5.262 4.550 0.005 0.000 0.340 258 Y C 1.448 177.533 175.900 0.308 0.000 1.260 258 Y CA 0.191 58.553 58.100 0.435 0.000 1.425 258 Y CB 0.873 39.673 38.460 0.566 0.000 1.326 258 Y HN 0.576 nan 8.280 nan 0.000 0.580 259 M N 0.350 120.231 119.600 0.467 0.000 2.880 259 M HA 0.251 4.734 4.480 0.006 0.000 0.269 259 M C -1.571 174.919 176.300 0.318 0.000 1.248 259 M CA -0.798 54.602 55.300 0.166 0.000 0.821 259 M CB 2.791 34.925 32.600 -0.776 0.000 1.650 259 M HN 0.549 nan 8.290 nan 0.000 0.479 260 E N 1.156 121.518 120.200 0.269 0.000 2.191 260 E HA 0.424 4.778 4.350 0.006 0.000 0.278 260 E C -0.961 175.855 176.600 0.360 0.000 0.972 260 E CA -0.495 56.041 56.400 0.226 0.000 0.804 260 E CB 1.946 31.676 29.700 0.050 0.000 1.110 260 E HN 0.405 nan 8.360 nan 0.000 0.394 271 R N 2.006 122.565 120.500 0.098 0.000 2.514 271 R HA 0.402 4.745 4.340 0.006 0.000 0.301 271 R C -0.582 175.770 176.300 0.086 0.000 0.962 271 R CA -1.009 55.130 56.100 0.064 0.000 0.882 271 R CB 2.062 32.400 30.300 0.063 0.000 1.143 271 R HN 0.596 nan 8.270 nan 0.000 0.452 272 K N 2.333 122.757 120.400 0.039 0.000 2.338 272 K HA 0.310 4.634 4.320 0.006 0.000 0.290 272 K C -0.361 176.408 176.600 0.282 0.000 1.069 272 K CA 0.031 56.370 56.287 0.087 0.000 0.941 272 K CB 0.364 32.827 32.500 -0.062 0.000 1.023 272 K HN 0.720 nan 8.250 nan 0.000 0.477 273 R N 4.105 124.890 120.500 0.476 0.000 2.854 273 R HA 0.254 4.598 4.340 0.006 0.000 0.271 273 R C -1.484 175.289 176.300 0.787 0.000 0.996 273 R CA -0.810 55.609 56.100 0.533 0.000 0.961 273 R CB 0.813 31.282 30.300 0.281 0.000 1.182 273 R HN 0.822 nan 8.270 nan 0.000 0.479 274 W N 3.061 124.615 121.300 0.423 0.000 2.365 274 W HA 0.676 5.340 4.660 0.007 0.000 0.316 274 W C -1.859 174.798 176.519 0.230 0.000 1.164 274 W CA -0.859 56.643 57.345 0.261 0.000 1.204 274 W CB 0.842 30.318 29.460 0.026 0.000 1.213 274 W HN 0.484 nan 8.180 nan 0.000 0.539 275 F N 2.711 122.388 119.950 -0.454 0.000 2.540 275 F HA 0.323 4.854 4.527 0.006 0.000 0.317 275 F C 0.161 175.829 175.800 -0.220 0.000 1.104 275 F CA -0.587 57.299 58.000 -0.190 0.000 0.913 275 F CB 2.323 41.109 39.000 -0.356 0.000 1.170 275 F HN -0.061 nan 8.300 nan 0.000 0.450 276 T N 3.967 118.615 114.554 0.157 0.000 2.809 276 T HA 0.353 4.706 4.350 0.006 0.000 0.284 276 T C -0.706 174.041 174.700 0.077 0.000 0.992 276 T CA -0.417 61.678 62.100 -0.008 0.000 0.957 276 T CB 1.064 69.836 68.868 -0.160 0.000 0.942 276 T HN 0.412 nan 8.240 nan 0.000 0.439 277 M N 4.342 123.997 119.600 0.092 0.000 2.152 277 M HA 0.342 4.826 4.480 0.006 0.000 0.354 277 M C -0.789 175.555 176.300 0.074 0.000 1.173 277 M CA -1.375 54.007 55.300 0.137 0.000 1.110 277 M CB -0.102 32.598 32.600 0.167 0.000 1.366 277 M HN 0.324 nan 8.290 nan 0.000 0.415 278 D N 3.454 123.893 120.400 0.065 0.000 2.485 278 D HA 0.255 4.898 4.640 0.006 0.000 0.221 278 D C 0.515 176.876 176.300 0.102 0.000 1.112 278 D CA 0.553 54.656 54.000 0.172 0.000 0.911 278 D CB 0.369 41.284 40.800 0.193 0.000 1.019 278 D HN 0.772 nan 8.370 nan 0.000 0.516 279 D N 3.068 123.519 120.400 0.085 0.000 4.435 279 D HA -0.304 4.340 4.640 0.006 0.000 0.221 279 D C 0.839 177.120 176.300 -0.033 0.000 1.021 279 D CA 1.782 55.800 54.000 0.030 0.000 2.165 279 D CB -0.475 40.346 40.800 0.035 0.000 1.159 279 D HN 0.510 nan 8.370 nan 0.000 0.408 280 R N -1.012 119.431 120.500 -0.094 0.000 2.556 280 R HA 0.393 4.736 4.340 0.006 0.000 0.276 280 R C 0.220 176.306 176.300 -0.357 0.000 0.931 280 R CA 0.679 56.602 56.100 -0.296 0.000 1.061 280 R CB 0.850 30.879 30.300 -0.453 0.000 1.432 280 R HN 0.234 nan 8.270 nan 0.000 0.547 281 R N 1.447 121.866 120.500 -0.135 0.000 2.272 281 R HA 0.286 4.629 4.340 0.006 0.000 0.323 281 R C -0.832 175.472 176.300 0.007 0.000 1.002 281 R CA -0.543 55.520 56.100 -0.061 0.000 0.900 281 R CB 0.164 30.478 30.300 0.023 0.000 1.151 281 R HN 0.033 nan 8.270 nan 0.000 0.507 282 L N 3.093 124.329 121.223 0.022 0.000 2.454 282 L HA 0.404 4.747 4.340 0.006 0.000 0.284 282 L C 0.037 176.931 176.870 0.039 0.000 1.139 282 L CA 0.132 55.032 54.840 0.101 0.000 0.911 282 L CB 0.171 42.297 42.059 0.113 0.000 1.262 282 L HN 0.774 nan 8.230 nan 0.000 0.453 283 M N 5.030 124.634 119.600 0.007 0.000 2.359 283 M HA 0.424 4.907 4.480 0.006 0.000 0.322 283 M C -0.925 175.184 176.300 -0.318 0.000 1.166 283 M CA -0.280 54.906 55.300 -0.191 0.000 1.067 283 M CB 1.335 33.850 32.600 -0.142 0.000 1.523 283 M HN 0.585 nan 8.290 nan 0.000 0.467 284 Y N -0.377 119.421 120.300 -0.837 0.000 2.562 284 Y HA 0.856 5.409 4.550 0.006 0.000 0.345 284 Y C -2.048 173.343 175.900 -0.848 0.000 1.045 284 Y CA -1.755 55.795 58.100 -0.917 0.000 1.028 284 Y CB 1.140 38.820 38.460 -1.301 0.000 1.297 284 Y HN 0.526 nan 8.280 nan 0.000 0.463 285 F N -0.004 119.952 119.950 0.011 0.000 2.645 285 F HA 0.707 5.237 4.527 0.006 0.000 0.310 285 F C 0.860 176.774 175.800 0.190 0.000 1.102 285 F CA -0.704 57.343 58.000 0.078 0.000 0.952 285 F CB 1.339 40.426 39.000 0.145 0.000 1.326 285 F HN 0.789 nan 8.300 nan 0.000 0.456 286 K N 0.165 120.763 120.400 0.331 0.000 1.967 286 K HA -0.001 4.322 4.320 0.006 0.000 0.212 286 K C 0.281 177.050 176.600 0.281 0.000 1.044 286 K CA 1.955 58.405 56.287 0.271 0.000 0.942 286 K CB -0.689 31.916 32.500 0.175 0.000 0.726 286 K HN 0.746 nan 8.250 nan 0.000 0.440 287 D N -1.460 119.047 120.400 0.179 0.000 2.294 287 D HA 0.305 4.949 4.640 0.006 0.000 0.250 287 D C -1.963 174.249 176.300 -0.145 0.000 1.058 287 D CA -2.168 51.851 54.000 0.033 0.000 0.950 287 D CB 1.860 42.638 40.800 -0.037 0.000 1.158 287 D HN -0.009 nan 8.370 nan 0.000 0.453 288 P HA 0.022 nan 4.420 nan 0.000 0.222 288 P C 0.676 177.542 177.300 -0.722 0.000 1.153 288 P CA 0.762 63.248 63.100 -1.023 0.000 0.798 288 P CB 0.232 30.944 31.700 -1.646 0.000 0.796 289 L N -0.876 119.982 121.223 -0.608 0.000 2.645 289 L HA 0.114 4.458 4.340 0.006 0.000 0.234 289 L C 0.040 176.705 176.870 -0.342 0.000 1.165 289 L CA -0.090 54.276 54.840 -0.791 0.000 0.944 289 L CB -0.827 40.806 42.059 -0.711 0.000 1.149 289 L HN -0.072 nan 8.230 nan 0.000 0.446 290 D N 0.645 120.971 120.400 -0.123 0.000 2.449 290 D HA 0.041 4.684 4.640 0.006 0.000 0.236 290 D C 1.063 177.491 176.300 0.215 0.000 1.149 290 D CA 0.397 54.465 54.000 0.114 0.000 0.878 290 D CB 1.525 42.520 40.800 0.325 0.000 1.198 290 D HN 0.110 nan 8.370 nan 0.000 0.446 291 A N 2.308 125.220 122.820 0.152 0.000 1.930 291 A HA 0.020 4.344 4.320 0.006 0.000 0.215 291 A C 0.401 177.830 177.584 -0.258 0.000 1.176 291 A CA 0.892 52.901 52.037 -0.048 0.000 0.632 291 A CB -0.010 18.928 19.000 -0.103 0.000 0.819 291 A HN 0.472 nan 8.150 nan 0.000 0.445 292 F N -1.534 118.534 119.950 0.197 0.000 2.565 292 F HA 0.604 5.135 4.527 0.005 0.000 0.313 292 F C 0.495 176.342 175.800 0.077 0.000 1.091 292 F CA -0.860 57.219 58.000 0.131 0.000 0.915 292 F CB 1.715 40.740 39.000 0.041 0.000 1.208 292 F HN 0.135 nan 8.300 nan 0.000 0.453 293 A N 3.746 126.618 122.820 0.086 0.000 2.567 293 A HA 0.113 4.437 4.320 0.006 0.000 0.240 293 A C 1.496 178.835 177.584 -0.409 0.000 1.053 293 A CA -0.128 51.584 52.037 -0.542 0.000 0.755 293 A CB 0.274 18.945 19.000 -0.548 0.000 0.978 293 A HN 0.927 nan 8.150 nan 0.000 0.507 294 R N 1.958 122.103 120.500 -0.591 0.000 2.073 294 R HA -0.089 4.254 4.340 0.006 0.000 0.234 294 R C 1.064 176.970 176.300 -0.656 0.000 1.134 294 R CA 1.542 57.344 56.100 -0.497 0.000 0.952 294 R CB -0.237 29.797 30.300 -0.445 0.000 0.850 294 R HN 0.863 nan 8.270 nan 0.000 0.433 295 G N -0.429 107.653 108.800 -1.196 0.000 2.694 295 G HA2 0.484 4.448 3.960 0.006 0.000 0.290 295 G HA3 0.484 4.448 3.960 0.006 0.000 0.290 295 G C -1.294 173.241 174.900 -0.609 0.000 1.386 295 G CA -0.557 44.073 45.100 -0.782 0.000 0.872 295 G HN -0.027 nan 8.290 nan 0.000 0.475 296 E N -1.395 118.668 120.200 -0.229 0.000 2.378 296 E HA 0.689 5.042 4.350 0.006 0.000 0.265 296 E C -1.405 175.179 176.600 -0.026 0.000 0.932 296 E CA -0.917 55.417 56.400 -0.110 0.000 0.795 296 E CB 3.057 32.730 29.700 -0.044 0.000 1.296 296 E HN 0.214 nan 8.360 nan 0.000 0.438 297 V N 1.820 121.727 119.914 -0.012 0.000 2.655 297 V HA 0.222 4.345 4.120 0.006 0.000 0.301 297 V C -1.288 174.838 176.094 0.052 0.000 1.082 297 V CA -0.752 61.523 62.300 -0.042 0.000 0.899 297 V CB 1.494 33.189 31.823 -0.213 0.000 1.014 297 V HN 0.574 nan 8.190 nan 0.000 0.429 298 F N 5.781 125.739 119.950 0.013 0.000 2.420 298 F HA 0.600 5.130 4.527 0.005 0.000 0.352 298 F C 0.147 175.879 175.800 -0.113 0.000 1.108 298 F CA -0.268 57.718 58.000 -0.023 0.000 1.162 298 F CB 0.797 39.806 39.000 0.014 0.000 1.118 298 F HN 0.370 nan 8.300 nan 0.000 0.510 299 I N 7.024 127.180 120.570 -0.690 0.000 2.347 299 I HA 0.273 4.447 4.170 0.006 0.000 0.283 299 I C 0.844 176.375 176.117 -0.978 0.000 1.058 299 I CA -0.255 60.657 61.300 -0.647 0.000 1.202 299 I CB 0.502 38.296 38.000 -0.345 0.000 1.386 299 I HN 0.783 nan 8.210 nan 0.000 0.475 300 G N 4.394 112.293 108.800 -1.502 0.000 2.935 300 G HA2 0.381 4.345 3.960 0.006 0.000 0.157 300 G HA3 0.381 4.345 3.960 0.006 0.000 0.157 300 G C -0.051 174.625 174.900 -0.373 0.000 1.712 300 G CA -0.055 44.519 45.100 -0.876 0.000 1.071 300 G HN 0.565 nan 8.290 nan 0.000 0.539 301 S N -2.855 112.858 115.700 0.021 0.000 2.632 301 S HA 0.628 5.101 4.470 0.006 0.000 0.289 301 S C 1.078 175.811 174.600 0.221 0.000 1.115 301 S CA 0.341 58.606 58.200 0.110 0.000 0.889 301 S CB 1.578 64.831 63.200 0.088 0.000 1.116 301 S HN 0.909 nan 8.310 nan 0.000 0.486 302 K N 0.896 121.386 120.400 0.150 0.000 2.089 302 K HA -0.178 4.145 4.320 0.006 0.000 0.210 302 K C 1.628 178.309 176.600 0.134 0.000 1.048 302 K CA 2.474 58.842 56.287 0.135 0.000 0.926 302 K CB -1.605 30.953 32.500 0.097 0.000 0.714 302 K HN 0.836 nan 8.250 nan 0.000 0.448 303 E N 0.073 120.355 120.200 0.136 0.000 2.150 303 E HA -0.047 4.307 4.350 0.006 0.000 0.193 303 E C 1.962 178.659 176.600 0.160 0.000 0.985 303 E CA 1.352 57.831 56.400 0.133 0.000 0.814 303 E CB -0.017 29.763 29.700 0.133 0.000 0.752 303 E HN 0.486 nan 8.360 nan 0.000 0.466 304 S N -0.571 115.265 115.700 0.226 0.000 2.622 304 S HA 0.274 4.747 4.470 0.006 0.000 0.236 304 S C 0.879 175.569 174.600 0.150 0.000 0.956 304 S CA 0.432 58.788 58.200 0.260 0.000 0.971 304 S CB -0.463 62.970 63.200 0.389 0.000 0.782 304 S HN 0.396 nan 8.310 nan 0.000 0.468 305 G N 1.247 110.103 108.800 0.093 0.000 2.256 305 G HA2 -0.246 3.717 3.960 0.006 0.000 0.272 305 G HA3 -0.246 3.717 3.960 0.006 0.000 0.272 305 G C -0.448 174.355 174.900 -0.161 0.000 1.076 305 G CA -0.015 45.061 45.100 -0.040 0.000 0.882 305 G HN 0.560 nan 8.290 nan 0.000 0.497 306 Y N 0.391 120.727 120.300 0.060 0.000 2.331 306 Y HA 0.629 5.183 4.550 0.006 0.000 0.334 306 Y C 0.783 176.707 175.900 0.040 0.000 0.960 306 Y CA 0.011 58.144 58.100 0.055 0.000 1.130 306 Y CB 2.292 40.792 38.460 0.067 0.000 1.164 306 Y HN 0.413 nan 8.280 nan 0.000 0.458 307 T N -0.674 113.975 114.554 0.158 0.000 2.900 307 T HA 0.857 5.211 4.350 0.006 0.000 0.295 307 T C -0.771 173.978 174.700 0.082 0.000 1.044 307 T CA -0.920 61.244 62.100 0.106 0.000 0.995 307 T CB 1.042 69.949 68.868 0.065 0.000 1.072 307 T HN 0.601 nan 8.240 nan 0.000 0.473 308 V N 2.973 122.929 119.914 0.071 0.000 2.483 308 V HA 0.902 5.025 4.120 0.006 0.000 0.295 308 V C -0.584 175.517 176.094 0.013 0.000 1.035 308 V CA -1.201 61.126 62.300 0.046 0.000 0.896 308 V CB 1.240 33.124 31.823 0.101 0.000 0.986 308 V HN 0.958 nan 8.190 nan 0.000 0.447 309 L N 3.807 125.021 121.223 -0.016 0.000 2.393 309 L HA 0.610 4.953 4.340 0.006 0.000 0.260 309 L C -0.290 176.535 176.870 -0.076 0.000 1.002 309 L CA -0.962 53.860 54.840 -0.029 0.000 0.818 309 L CB 2.263 44.339 42.059 0.028 0.000 1.369 309 L HN 0.768 nan 8.230 nan 0.000 0.412 310 H N 0.600 119.724 119.070 0.091 0.000 2.546 310 H HA 0.415 4.974 4.556 0.006 0.000 0.365 310 H C 0.429 175.804 175.328 0.077 0.000 1.220 310 H CA 0.674 56.778 56.048 0.095 0.000 1.386 310 H CB 1.361 31.174 29.762 0.084 0.000 1.510 310 H HN 0.802 nan 8.280 nan 0.000 0.591 311 G N -1.125 107.812 108.800 0.227 0.000 2.915 311 G HA2 -0.035 3.928 3.960 0.006 0.000 0.337 311 G HA3 -0.035 3.928 3.960 0.006 0.000 0.337 311 G C -0.709 174.248 174.900 0.094 0.000 1.477 311 G CA -0.107 45.077 45.100 0.139 0.000 0.916 311 G HN 0.699 nan 8.290 nan 0.000 0.550 312 F N 0.723 120.714 119.950 0.068 0.000 2.561 312 F HA 0.898 5.429 4.527 0.006 0.000 0.321 312 F C -0.615 175.209 175.800 0.041 0.000 1.065 312 F CA -1.071 56.962 58.000 0.055 0.000 0.934 312 F CB 0.036 39.080 39.000 0.073 0.000 1.215 312 F HN 0.906 nan 8.300 nan 0.000 0.471 322 P HA -0.144 nan 4.420 nan 0.000 0.210 322 P C 0.153 177.280 177.300 -0.289 0.000 1.185 322 P CA 1.849 64.760 63.100 -0.316 0.000 0.924 322 P CB -0.008 31.255 31.700 -0.729 0.000 0.786 323 H N -0.512 118.586 119.070 0.047 0.000 2.488 323 H HA 0.556 5.115 4.556 0.006 0.000 0.322 323 H C 0.481 175.871 175.328 0.103 0.000 1.078 323 H CA -0.794 55.296 56.048 0.070 0.000 1.260 323 H CB 1.065 30.866 29.762 0.065 0.000 1.425 323 H HN 0.091 nan 8.280 nan 0.000 0.471 324 G N 0.672 109.601 108.800 0.215 0.000 2.389 324 G HA2 0.575 4.539 3.960 0.006 0.000 0.328 324 G HA3 0.575 4.539 3.960 0.006 0.000 0.328 324 G C -0.595 174.419 174.900 0.190 0.000 1.133 324 G CA -0.335 44.871 45.100 0.177 0.000 0.891 324 G HN 0.713 nan 8.290 nan 0.000 0.485 325 I N -0.303 120.374 120.570 0.179 0.000 2.500 325 I HA 0.931 5.105 4.170 0.006 0.000 0.286 325 I C 0.400 176.598 176.117 0.134 0.000 1.063 325 I CA -0.418 60.980 61.300 0.163 0.000 1.062 325 I CB 0.975 39.126 38.000 0.251 0.000 1.223 325 I HN 1.171 nan 8.210 nan 0.000 0.435 326 T N 2.866 117.442 114.554 0.037 0.000 2.794 326 T HA 0.879 5.232 4.350 0.006 0.000 0.280 326 T C -0.030 174.648 174.700 -0.037 0.000 0.987 326 T CA 0.157 62.220 62.100 -0.062 0.000 0.993 326 T CB 0.807 69.641 68.868 -0.056 0.000 0.939 326 T HN 2.339 nan 8.240 nan 0.000 0.449 327 I N 2.790 123.322 120.570 -0.064 0.000 2.361 327 I HA 0.791 4.964 4.170 0.006 0.000 0.282 327 I C 0.598 176.751 176.117 0.059 0.000 1.075 327 I CA -1.414 59.902 61.300 0.027 0.000 1.205 327 I CB -0.220 37.826 38.000 0.078 0.000 1.406 327 I HN 1.061 nan 8.210 nan 0.000 0.481 328 V N 4.744 124.670 119.914 0.020 0.000 2.421 328 V HA 0.623 4.747 4.120 0.006 0.000 0.271 328 V C 0.769 176.847 176.094 -0.026 0.000 1.031 328 V CA 0.678 62.962 62.300 -0.027 0.000 1.032 328 V CB 0.029 31.832 31.823 -0.034 0.000 1.009 328 V HN 1.116 nan 8.190 nan 0.000 0.477 329 T N 2.233 116.736 114.554 -0.085 0.000 2.938 329 T HA 0.683 5.037 4.350 0.006 0.000 0.285 329 T C -1.549 172.984 174.700 -0.279 0.000 1.028 329 T CA -1.274 60.674 62.100 -0.253 0.000 1.005 329 T CB 1.732 70.589 68.868 -0.019 0.000 1.157 329 T HN 0.381 nan 8.240 nan 0.000 0.550 330 P HA 0.023 nan 4.420 nan 0.000 0.216 330 P C 0.547 177.766 177.300 -0.135 0.000 1.153 330 P CA 0.985 63.958 63.100 -0.212 0.000 0.848 330 P CB 0.010 31.590 31.700 -0.201 0.000 0.787 331 D N -1.429 118.905 120.400 -0.110 0.000 2.087 331 D HA 0.035 4.679 4.640 0.006 0.000 0.201 331 D C 1.432 177.651 176.300 -0.135 0.000 0.980 331 D CA 1.451 55.401 54.000 -0.083 0.000 0.849 331 D CB -0.201 40.583 40.800 -0.027 0.000 1.001 331 D HN 0.029 nan 8.370 nan 0.000 0.452 332 R N -0.804 119.576 120.500 -0.200 0.000 2.869 332 R HA 0.813 5.156 4.340 0.006 0.000 0.263 332 R C -0.551 175.461 176.300 -0.480 0.000 1.066 332 R CA -0.307 55.581 56.100 -0.352 0.000 0.960 332 R CB -0.083 29.935 30.300 -0.469 0.000 1.221 332 R HN 0.222 nan 8.270 nan 0.000 0.474 333 K N 0.654 120.728 120.400 -0.545 0.000 2.164 333 K HA 0.819 5.142 4.320 0.006 0.000 0.258 333 K C -1.184 174.975 176.600 -0.735 0.000 0.951 333 K CA -0.547 55.454 56.287 -0.477 0.000 0.844 333 K CB 1.092 33.428 32.500 -0.274 0.000 1.099 333 K HN 0.538 nan 8.250 nan 0.000 0.435 334 F N 1.021 120.806 119.950 -0.276 0.000 2.403 334 F HA 0.542 5.072 4.527 0.006 0.000 0.355 334 F C 0.745 176.027 175.800 -0.863 0.000 1.119 334 F CA -0.983 56.699 58.000 -0.530 0.000 1.007 334 F CB 1.691 40.391 39.000 -0.500 0.000 1.194 334 F HN 0.571 nan 8.300 nan 0.000 0.443 335 L N 4.261 125.170 121.223 -0.522 0.000 2.276 335 L HA 0.752 5.096 4.340 0.006 0.000 0.286 335 L C -1.191 175.410 176.870 -0.447 0.000 1.061 335 L CA -0.654 53.958 54.840 -0.380 0.000 0.807 335 L CB 0.009 42.022 42.059 -0.077 0.000 1.177 335 L HN 0.647 nan 8.230 nan 0.000 0.429 336 F N 2.438 122.437 119.950 0.082 0.000 2.551 336 F HA 0.788 5.318 4.527 0.006 0.000 0.316 336 F C 0.449 176.284 175.800 0.058 0.000 1.089 336 F CA -0.959 57.045 58.000 0.008 0.000 0.915 336 F CB 2.200 41.078 39.000 -0.203 0.000 1.186 336 F HN 0.785 nan 8.300 nan 0.000 0.456 337 A N 2.050 125.041 122.820 0.285 0.000 2.318 337 A HA 0.713 5.036 4.320 0.006 0.000 0.317 337 A C -0.984 176.811 177.584 0.352 0.000 1.159 337 A CA -0.559 51.627 52.037 0.249 0.000 0.799 337 A CB 0.514 19.596 19.000 0.137 0.000 1.194 337 A HN 0.889 nan 8.150 nan 0.000 0.479 338 C N 1.100 120.562 119.300 0.270 0.000 2.351 338 C HA 0.421 4.885 4.460 0.006 0.000 0.359 338 C C 1.871 176.853 174.990 -0.014 0.000 1.193 338 C CA -0.203 58.922 59.018 0.178 0.000 2.270 338 C CB 1.169 28.999 27.740 0.151 0.000 2.369 338 C HN 1.131 nan 8.230 nan 0.000 0.553 339 E N 0.335 120.236 120.200 -0.498 0.000 2.016 339 E HA -0.084 4.269 4.350 0.006 0.000 0.190 339 E C 0.901 177.396 176.600 -0.175 0.000 0.985 339 E CA 1.230 57.109 56.400 -0.868 0.000 0.802 339 E CB 0.183 29.234 29.700 -1.083 0.000 0.762 339 E HN 0.883 nan 8.360 nan 0.000 0.448 340 T N -3.411 111.095 114.554 -0.079 0.000 2.952 340 T HA 0.519 4.872 4.350 0.006 0.000 0.286 340 T C 0.918 175.362 174.700 -0.427 0.000 1.024 340 T CA -0.015 62.052 62.100 -0.056 0.000 1.029 340 T CB 1.663 70.473 68.868 -0.096 0.000 1.094 340 T HN 0.098 nan 8.240 nan 0.000 0.515 341 E N 0.861 120.634 120.200 -0.710 0.000 2.107 341 E HA 0.083 4.436 4.350 0.006 0.000 0.191 341 E C 2.729 179.161 176.600 -0.279 0.000 0.982 341 E CA 1.894 57.870 56.400 -0.708 0.000 0.809 341 E CB -1.509 27.911 29.700 -0.467 0.000 0.756 341 E HN 1.038 nan 8.360 nan 0.000 0.459 342 S N 1.553 117.144 115.700 -0.183 0.000 2.372 342 S HA -0.311 4.162 4.470 0.006 0.000 0.227 342 S C 2.028 176.564 174.600 -0.106 0.000 1.044 342 S CA 1.969 60.099 58.200 -0.115 0.000 1.050 342 S CB -0.484 62.662 63.200 -0.089 0.000 0.901 342 S HN 0.511 nan 8.310 nan 0.000 0.447 343 D N 0.100 120.444 120.400 -0.094 0.000 2.077 343 D HA -0.125 4.519 4.640 0.006 0.000 0.196 343 D C 2.094 178.419 176.300 0.041 0.000 0.986 343 D CA 1.299 55.277 54.000 -0.037 0.000 0.829 343 D CB -0.669 40.167 40.800 0.060 0.000 0.983 343 D HN 0.688 nan 8.370 nan 0.000 0.453 344 Q N 0.922 120.750 119.800 0.047 0.000 2.103 344 Q HA -0.301 4.042 4.340 0.006 0.000 0.213 344 Q C 2.331 178.390 176.000 0.099 0.000 1.008 344 Q CA 2.415 58.282 55.803 0.107 0.000 0.879 344 Q CB 0.006 28.776 28.738 0.054 0.000 0.946 344 Q HN -0.024 nan 8.270 nan 0.000 0.413 345 R N 0.148 120.662 120.500 0.024 0.000 2.115 345 R HA -0.222 4.121 4.340 0.006 0.000 0.239 345 R C 2.052 178.347 176.300 -0.008 0.000 1.133 345 R CA 2.341 58.456 56.100 0.025 0.000 0.935 345 R CB -0.907 29.377 30.300 -0.027 0.000 0.853 345 R HN 0.655 nan 8.270 nan 0.000 0.433 346 E N -1.625 118.527 120.200 -0.080 0.000 2.017 346 E HA -0.188 4.165 4.350 0.006 0.000 0.193 346 E C 2.097 178.557 176.600 -0.232 0.000 0.997 346 E CA 1.783 58.072 56.400 -0.185 0.000 0.804 346 E CB -0.393 29.126 29.700 -0.301 0.000 0.757 346 E HN 0.606 nan 8.360 nan 0.000 0.448 347 W N 0.472 121.608 121.300 -0.272 0.000 2.304 347 W HA -0.282 4.381 4.660 0.005 0.000 0.315 347 W C 2.290 178.442 176.519 -0.612 0.000 1.233 347 W CA 0.754 57.797 57.345 -0.504 0.000 1.261 347 W CB -0.405 28.821 29.460 -0.390 0.000 1.150 347 W HN -0.016 nan 8.180 nan 0.000 0.494 348 V N 0.124 120.057 119.914 0.032 0.000 2.427 348 V HA -0.293 3.831 4.120 0.006 0.000 0.248 348 V C 2.268 178.392 176.094 0.050 0.000 1.051 348 V CA 1.879 64.245 62.300 0.110 0.000 1.048 348 V CB -1.418 30.456 31.823 0.085 0.000 0.666 348 V HN 0.272 nan 8.190 nan 0.000 0.456 349 A N 0.034 122.844 122.820 -0.016 0.000 1.902 349 A HA -0.117 4.206 4.320 0.006 0.000 0.217 349 A C 2.399 179.953 177.584 -0.050 0.000 1.181 349 A CA 2.020 54.044 52.037 -0.021 0.000 0.623 349 A CB -0.728 18.244 19.000 -0.046 0.000 0.818 349 A HN 0.567 nan 8.150 nan 0.000 0.443 350 A N -1.289 121.438 122.820 -0.154 0.000 1.969 350 A HA 0.044 4.367 4.320 0.006 0.000 0.218 350 A C 1.999 179.555 177.584 -0.047 0.000 1.169 350 A CA 1.205 53.141 52.037 -0.169 0.000 0.635 350 A CB -0.703 18.104 19.000 -0.322 0.000 0.810 350 A HN 0.549 nan 8.150 nan 0.000 0.445 351 F N -1.033 118.955 119.950 0.063 0.000 2.163 351 F HA -0.137 4.394 4.527 0.006 0.000 0.297 351 F C 2.672 178.484 175.800 0.020 0.000 1.094 351 F CA 1.129 59.157 58.000 0.046 0.000 1.290 351 F CB -0.144 38.899 39.000 0.072 0.000 1.017 351 F HN 0.226 nan 8.300 nan 0.000 0.483 352 Q N 1.555 121.479 119.800 0.208 0.000 2.170 352 Q HA -0.180 4.164 4.340 0.006 0.000 0.203 352 Q C 2.314 178.363 176.000 0.082 0.000 0.976 352 Q CA 2.433 58.312 55.803 0.127 0.000 0.858 352 Q CB -0.362 28.435 28.738 0.098 0.000 0.907 352 Q HN 0.303 nan 8.270 nan 0.000 0.433 353 K N -0.002 120.435 120.400 0.062 0.000 2.113 353 K HA -0.139 4.185 4.320 0.006 0.000 0.208 353 K C 2.082 178.698 176.600 0.028 0.000 1.047 353 K CA 1.794 58.101 56.287 0.034 0.000 0.928 353 K CB -1.455 31.054 32.500 0.015 0.000 0.716 353 K HN 0.489 nan 8.250 nan 0.000 0.446 354 A N 0.757 123.597 122.820 0.033 0.000 1.872 354 A HA 0.311 4.634 4.320 0.006 0.000 0.214 354 A C 2.817 180.390 177.584 -0.018 0.000 1.187 354 A CA 2.072 54.097 52.037 -0.019 0.000 0.614 354 A CB -0.909 18.057 19.000 -0.057 0.000 0.826 354 A HN 1.024 nan 8.150 nan 0.000 0.442 355 V N 0.337 120.266 119.914 0.026 0.000 2.324 355 V HA -0.328 3.796 4.120 0.006 0.000 0.250 355 V C 1.999 178.126 176.094 0.056 0.000 1.060 355 V CA 3.163 65.495 62.300 0.053 0.000 1.042 355 V CB -0.816 31.061 31.823 0.089 0.000 0.650 355 V HN 0.471 nan 8.190 nan 0.000 0.450 356 D N -0.389 120.040 120.400 0.049 0.000 2.075 356 D HA -0.062 4.582 4.640 0.006 0.000 0.196 356 D C 1.455 177.780 176.300 0.042 0.000 0.985 356 D CA 0.597 54.626 54.000 0.048 0.000 0.834 356 D CB -0.343 40.482 40.800 0.043 0.000 0.987 356 D HN 0.573 nan 8.370 nan 0.000 0.452 357 R N 1.617 122.135 120.500 0.030 0.000 2.583 357 R HA 0.020 4.363 4.340 0.006 0.000 0.274 357 R C -2.370 173.950 176.300 0.034 0.000 0.998 357 R CA -0.977 55.140 56.100 0.027 0.000 1.081 357 R CB 0.141 30.449 30.300 0.014 0.000 0.940 357 R HN -0.073 nan 8.270 nan 0.000 0.413 358 P HA -0.046 nan 4.420 nan 0.000 0.264 358 P C -0.268 177.065 177.300 0.054 0.000 1.193 358 P CA 0.584 63.724 63.100 0.066 0.000 0.763 358 P CB 0.508 32.254 31.700 0.076 0.000 0.810 359 M N 2.582 122.208 119.600 0.044 0.000 2.248 359 M HA 0.123 4.607 4.480 0.006 0.000 0.337 359 M C 0.382 176.733 176.300 0.085 0.000 1.121 359 M CA 0.313 55.599 55.300 -0.024 0.000 1.155 359 M CB 0.068 32.474 32.600 -0.323 0.000 1.514 359 M HN 0.181 nan 8.290 nan 0.000 0.452 360 L N 3.142 124.415 121.223 0.082 0.000 2.387 360 L HA 0.297 4.640 4.340 0.006 0.000 0.266 360 L C -1.601 175.420 176.870 0.252 0.000 1.059 360 L CA -1.942 52.991 54.840 0.154 0.000 0.801 360 L CB 0.607 42.733 42.059 0.112 0.000 1.223 360 L HN 0.450 nan 8.230 nan 0.000 0.456 361 P HA -0.214 nan 4.420 nan 0.000 0.216 361 P C 1.449 178.888 177.300 0.232 0.000 1.153 361 P CA 1.779 65.048 63.100 0.281 0.000 0.858 361 P CB 0.177 31.975 31.700 0.163 0.000 0.789 362 Q N 0.405 120.306 119.800 0.167 0.000 2.167 362 Q HA -0.216 4.128 4.340 0.006 0.000 0.202 362 Q C 1.956 178.027 176.000 0.119 0.000 0.970 362 Q CA 1.670 57.553 55.803 0.134 0.000 0.855 362 Q CB -1.495 27.319 28.738 0.127 0.000 0.911 362 Q HN 0.476 nan 8.270 nan 0.000 0.438 363 E N -0.939 119.335 120.200 0.123 0.000 2.152 363 E HA -0.098 4.255 4.350 0.006 0.000 0.192 363 E C 1.766 178.292 176.600 -0.123 0.000 0.983 363 E CA 0.906 57.378 56.400 0.120 0.000 0.818 363 E CB -0.171 29.638 29.700 0.181 0.000 0.758 363 E HN 0.801 nan 8.360 nan 0.000 0.467 364 Y N 1.273 121.572 120.300 -0.002 0.000 2.181 364 Y HA -0.184 4.369 4.550 0.006 0.000 0.288 364 Y C 2.547 178.385 175.900 -0.103 0.000 1.146 364 Y CA 1.187 59.248 58.100 -0.064 0.000 1.164 364 Y CB -0.478 37.984 38.460 0.002 0.000 0.982 364 Y HN 0.049 nan 8.280 nan 0.000 0.515 365 A N -0.662 122.218 122.820 0.101 0.000 1.930 365 A HA -0.124 4.199 4.320 0.006 0.000 0.217 365 A C 2.365 179.937 177.584 -0.019 0.000 1.175 365 A CA 1.851 53.917 52.037 0.047 0.000 0.627 365 A CB -1.107 17.931 19.000 0.062 0.000 0.815 365 A HN 0.245 nan 8.150 nan 0.000 0.443 366 V N -0.047 119.822 119.914 -0.075 0.000 2.358 366 V HA -0.229 3.894 4.120 0.006 0.000 0.246 366 V C 2.494 178.382 176.094 -0.344 0.000 1.047 366 V CA 2.123 64.356 62.300 -0.112 0.000 1.035 366 V CB -0.665 31.193 31.823 0.058 0.000 0.658 366 V HN 0.741 nan 8.190 nan 0.000 0.452 367 E N 0.565 120.290 120.200 -0.791 0.000 2.051 367 E HA -0.235 4.118 4.350 0.006 0.000 0.192 367 E C 2.267 178.728 176.600 -0.233 0.000 0.991 367 E CA 1.365 57.262 56.400 -0.839 0.000 0.799 367 E CB -0.222 28.973 29.700 -0.841 0.000 0.748 367 E HN 0.534 nan 8.360 nan 0.000 0.449 368 A N 0.333 123.092 122.820 -0.102 0.000 2.032 368 A HA -0.261 4.063 4.320 0.006 0.000 0.221 368 A C 1.876 179.478 177.584 0.030 0.000 1.165 368 A CA 2.080 54.119 52.037 0.002 0.000 0.645 368 A CB -0.869 18.153 19.000 0.037 0.000 0.807 368 A HN 0.444 nan 8.150 nan 0.000 0.453 369 H N -2.154 116.879 119.070 -0.062 0.000 2.333 369 H HA 0.224 4.783 4.556 0.006 0.000 0.302 369 H C 0.999 176.320 175.328 -0.012 0.000 1.075 369 H CA 1.749 57.777 56.048 -0.033 0.000 1.348 369 H CB -0.193 29.549 29.762 -0.032 0.000 1.393 369 H HN 0.421 nan 8.280 nan 0.000 0.509 370 F N 0.000 119.980 119.950 0.050 0.000 2.286 370 F HA 0.000 4.530 4.527 0.006 0.000 0.279 370 F CA 0.000 58.039 58.000 0.066 0.000 1.383 370 F CB 0.000 39.093 39.000 0.155 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574