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 3l4o_1_B DATA FIRST_RESID 6 DATA SEQUENCE ADDALAALGA QLFVDPALSR NATQSCATCH DPARAFTDPR EGKAGLAVSV DATA SEQUENCE GDDGQSHGDR NTPTLGYAAL VPAFHRDANG KYKGGQFWDG RADDLKQQAG DATA SEQUENCE QPMLNPVEMA MPDRAAVAAR LRDDPAYRTG FEALFGKGVL DDPERAFDAA DATA SEQUENCE AEALAAYQAT GEFSPFDSKY DRVMRGEEKF TPLEEFGYTV FITWNCRLCH DATA SEQUENCE MQRKQGVAER ETFTNFEYHN IGLPVNETAR EASGLGADHV DHGLLARPGI DATA SEQUENCE EDPAQSGRFK VPSLRNVAVT GPYMHNGVFT DLRTAILFYN KYTSRRPEAK DATA SEQUENCE INPETGAPWG EPEVARNLSL AELQSGLMLD DGRVDALVAF LETLTDRRYE DATA SEQUENCE PLLEE 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.535 177.584 -0.082 0.000 1.274 6 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 6 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 7 D N 1.209 121.573 120.400 -0.060 0.000 2.092 7 D HA -0.153 4.486 4.640 -0.001 0.000 0.193 7 D C 1.026 177.305 176.300 -0.034 0.000 0.994 7 D CA 1.729 55.701 54.000 -0.047 0.000 0.828 7 D CB -0.140 40.640 40.800 -0.034 0.000 0.963 7 D HN 0.479 nan 8.370 nan 0.000 0.450 8 D N 0.289 120.674 120.400 -0.025 0.000 2.123 8 D HA -0.125 4.515 4.640 -0.001 0.000 0.196 8 D C 1.933 178.220 176.300 -0.021 0.000 0.992 8 D CA 1.211 55.204 54.000 -0.011 0.000 0.833 8 D CB -0.146 40.650 40.800 -0.008 0.000 0.954 8 D HN 0.153 nan 8.370 nan 0.000 0.455 9 A N 0.730 123.525 122.820 -0.042 0.000 1.897 9 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 9 A C 2.164 179.703 177.584 -0.075 0.000 1.181 9 A CA 0.725 52.729 52.037 -0.055 0.000 0.620 9 A CB -0.621 18.339 19.000 -0.066 0.000 0.821 9 A HN 0.205 nan 8.150 nan 0.000 0.443 10 L N -0.043 121.125 121.223 -0.091 0.000 2.017 10 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 10 L C 2.670 179.508 176.870 -0.053 0.000 1.073 10 L CA 2.217 57.001 54.840 -0.094 0.000 0.745 10 L CB -0.796 41.204 42.059 -0.098 0.000 0.894 10 L HN 0.343 nan 8.230 nan 0.000 0.432 11 A N -0.653 122.156 122.820 -0.019 0.000 1.933 11 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 11 A C 2.432 180.015 177.584 -0.002 0.000 1.175 11 A CA 1.792 53.855 52.037 0.043 0.000 0.628 11 A CB -1.114 17.937 19.000 0.085 0.000 0.814 11 A HN 0.571 nan 8.150 nan 0.000 0.444 12 A N -0.572 122.229 122.820 -0.031 0.000 1.930 12 A HA 0.020 4.340 4.320 -0.001 0.000 0.217 12 A C 2.103 179.629 177.584 -0.097 0.000 1.175 12 A CA 1.630 53.628 52.037 -0.064 0.000 0.627 12 A CB -0.562 18.419 19.000 -0.031 0.000 0.815 12 A HN 0.684 nan 8.150 nan 0.000 0.443 13 L N 0.258 121.429 121.223 -0.086 0.000 2.017 13 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 13 L C 2.360 179.168 176.870 -0.104 0.000 1.073 13 L CA 2.462 57.248 54.840 -0.091 0.000 0.745 13 L CB -1.154 40.786 42.059 -0.198 0.000 0.894 13 L HN 0.281 nan 8.230 nan 0.000 0.432 14 G N -1.173 107.550 108.800 -0.128 0.000 2.432 14 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.219 14 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.219 14 G C 1.612 176.311 174.900 -0.335 0.000 1.135 14 G CA 0.779 45.815 45.100 -0.106 0.000 0.767 14 G HN 0.668 nan 8.290 nan 0.000 0.550 15 A N 0.240 122.602 122.820 -0.764 0.000 1.940 15 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 15 A C 2.307 179.718 177.584 -0.289 0.000 1.176 15 A CA 1.994 53.355 52.037 -1.127 0.000 0.631 15 A CB -0.339 18.188 19.000 -0.788 0.000 0.814 15 A HN 0.471 nan 8.150 nan 0.000 0.446 16 Q N -0.787 118.961 119.800 -0.086 0.000 2.096 16 Q HA 0.056 4.395 4.340 -0.001 0.000 0.197 16 Q C 2.068 178.197 176.000 0.214 0.000 0.964 16 Q CA 1.053 56.916 55.803 0.101 0.000 0.838 16 Q CB -0.205 28.648 28.738 0.192 0.000 0.906 16 Q HN 0.679 nan 8.270 nan 0.000 0.444 17 L N -0.335 121.006 121.223 0.197 0.000 2.083 17 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 17 L C 2.217 179.197 176.870 0.183 0.000 1.083 17 L CA 0.953 55.897 54.840 0.173 0.000 0.752 17 L CB -0.397 41.696 42.059 0.056 0.000 0.899 17 L HN 0.216 nan 8.230 nan 0.000 0.433 18 F N 0.668 120.652 119.950 0.057 0.000 2.202 18 F HA -0.173 4.353 4.527 -0.001 0.000 0.301 18 F C 1.946 177.846 175.800 0.166 0.000 1.082 18 F CA 1.568 59.654 58.000 0.144 0.000 1.313 18 F CB 0.103 39.263 39.000 0.265 0.000 1.024 18 F HN -0.046 nan 8.300 nan 0.000 0.495 19 V N -2.594 117.458 119.914 0.230 0.000 3.444 19 V HA 0.223 4.342 4.120 -0.001 0.000 0.308 19 V C -0.222 175.931 176.094 0.098 0.000 1.371 19 V CA -0.101 62.287 62.300 0.147 0.000 1.141 19 V CB -0.508 31.436 31.823 0.203 0.000 1.037 19 V HN 0.093 nan 8.190 nan 0.000 0.433 20 D N 2.698 123.163 120.400 0.108 0.000 2.359 20 D HA 0.367 5.006 4.640 -0.001 0.000 0.230 20 D C -1.501 174.848 176.300 0.081 0.000 1.118 20 D CA -2.263 51.811 54.000 0.124 0.000 0.844 20 D CB 2.232 43.173 40.800 0.235 0.000 1.059 20 D HN 0.199 nan 8.370 nan 0.000 0.493 21 P HA 0.025 nan 4.420 nan 0.000 0.241 21 P C 0.731 178.063 177.300 0.052 0.000 1.191 21 P CA 0.163 63.288 63.100 0.043 0.000 0.771 21 P CB 0.275 31.994 31.700 0.033 0.000 0.929 22 A N 0.033 122.899 122.820 0.076 0.000 2.239 22 A HA 0.022 4.341 4.320 -0.001 0.000 0.209 22 A C 1.853 179.478 177.584 0.069 0.000 1.171 22 A CA 0.498 52.581 52.037 0.076 0.000 0.768 22 A CB -1.192 17.871 19.000 0.104 0.000 0.790 22 A HN 0.193 nan 8.150 nan 0.000 0.478 23 L N 0.602 121.863 121.223 0.063 0.000 2.629 23 L HA 0.099 4.438 4.340 -0.001 0.000 0.230 23 L C 0.673 177.570 176.870 0.046 0.000 1.151 23 L CA 0.062 54.932 54.840 0.049 0.000 0.924 23 L CB -0.307 41.774 42.059 0.037 0.000 1.137 23 L HN 0.444 nan 8.230 nan 0.000 0.457 24 S N -1.545 114.178 115.700 0.039 0.000 2.578 24 S HA 0.356 4.826 4.470 -0.001 0.000 0.301 24 S C 0.895 175.512 174.600 0.028 0.000 1.091 24 S CA -0.869 57.351 58.200 0.033 0.000 1.032 24 S CB 2.489 65.703 63.200 0.024 0.000 1.064 24 S HN 0.168 nan 8.310 nan 0.000 0.508 25 R N 1.424 121.939 120.500 0.025 0.000 2.112 25 R HA -0.150 4.189 4.340 -0.001 0.000 0.242 25 R C 0.639 176.949 176.300 0.016 0.000 1.137 25 R CA 2.007 58.118 56.100 0.019 0.000 0.944 25 R CB -0.457 29.852 30.300 0.015 0.000 0.857 25 R HN 0.747 nan 8.270 nan 0.000 0.435 26 N N -0.116 118.593 118.700 0.014 0.000 2.322 26 N HA 0.061 4.800 4.740 -0.001 0.000 0.194 26 N C 0.065 175.584 175.510 0.014 0.000 1.126 26 N CA 0.814 53.871 53.050 0.012 0.000 0.845 26 N CB 1.081 39.573 38.487 0.008 0.000 0.976 26 N HN 0.384 nan 8.380 nan 0.000 0.475 27 A N 0.384 123.216 122.820 0.019 0.000 2.869 27 A HA -0.205 4.114 4.320 -0.001 0.000 0.280 27 A C 1.515 179.110 177.584 0.018 0.000 1.458 27 A CA 1.507 53.558 52.037 0.023 0.000 0.776 27 A CB -2.489 16.526 19.000 0.025 0.000 1.028 27 A HN 0.459 nan 8.150 nan 0.000 0.547 28 T N -3.644 110.918 114.554 0.013 0.000 3.022 28 T HA 0.443 4.792 4.350 -0.001 0.000 0.250 28 T C 0.445 175.148 174.700 0.005 0.000 1.060 28 T CA 1.032 63.136 62.100 0.008 0.000 1.013 28 T CB 0.175 69.045 68.868 0.002 0.000 0.982 28 T HN 1.021 nan 8.240 nan 0.000 0.508 29 Q N 1.551 121.355 119.800 0.007 0.000 2.285 29 Q HA 0.559 4.899 4.340 -0.001 0.000 0.269 29 Q C -0.940 175.060 176.000 -0.000 0.000 1.030 29 Q CA -0.601 55.201 55.803 -0.000 0.000 0.788 29 Q CB 1.996 30.733 28.738 -0.002 0.000 1.266 29 Q HN 0.422 nan 8.270 nan 0.000 0.438 30 S N 1.009 116.699 115.700 -0.016 0.000 2.759 30 S HA 0.398 4.867 4.470 -0.001 0.000 0.310 30 S C 1.010 175.547 174.600 -0.106 0.000 1.123 30 S CA -0.533 57.639 58.200 -0.047 0.000 0.959 30 S CB 0.811 63.984 63.200 -0.045 0.000 1.172 30 S HN 0.875 nan 8.310 nan 0.000 0.539 31 C N 0.863 120.028 119.300 -0.224 0.000 2.385 31 C HA -0.085 4.374 4.460 -0.001 0.000 0.275 31 C C 3.131 177.919 174.990 -0.337 0.000 1.207 31 C CA 1.454 60.260 59.018 -0.354 0.000 1.760 31 C CB -2.136 25.098 27.740 -0.843 0.000 2.051 31 C HN 0.976 nan 8.230 nan 0.000 0.467 32 A N 0.005 122.538 122.820 -0.478 0.000 2.121 32 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 32 A C 2.075 179.679 177.584 0.034 0.000 1.154 32 A CA 2.103 54.091 52.037 -0.081 0.000 0.679 32 A CB -0.791 18.265 19.000 0.092 0.000 0.795 32 A HN 0.635 nan 8.150 nan 0.000 0.458 33 T N -0.745 113.798 114.554 -0.018 0.000 2.674 33 T HA -0.192 4.158 4.350 -0.001 0.000 0.265 33 T C 1.854 176.542 174.700 -0.020 0.000 1.039 33 T CA 1.862 63.957 62.100 -0.009 0.000 1.150 33 T CB -0.531 68.324 68.868 -0.021 0.000 0.864 33 T HN 0.619 nan 8.240 nan 0.000 0.427 34 C N 0.329 119.598 119.300 -0.051 0.000 2.504 34 C HA 0.095 4.554 4.460 -0.001 0.000 0.279 34 C C 1.203 176.083 174.990 -0.182 0.000 1.358 34 C CA -0.358 58.573 59.018 -0.145 0.000 1.747 34 C CB -0.789 26.814 27.740 -0.229 0.000 2.037 34 C HN 0.556 nan 8.230 nan 0.000 0.503 35 H N 1.229 120.376 119.070 0.129 0.000 2.482 35 H HA 0.194 4.750 4.556 -0.001 0.000 0.231 35 H C -0.729 174.820 175.328 0.368 0.000 1.612 35 H CA -0.073 56.152 56.048 0.294 0.000 1.279 35 H CB -0.170 29.849 29.762 0.428 0.000 1.562 35 H HN 0.372 nan 8.280 nan 0.000 0.553 36 D N 3.069 123.610 120.400 0.235 0.000 2.338 36 D HA 0.053 4.692 4.640 -0.001 0.000 0.255 36 D C -1.610 174.673 176.300 -0.028 0.000 1.237 36 D CA -2.100 51.975 54.000 0.125 0.000 0.883 36 D CB 1.785 42.605 40.800 0.034 0.000 1.087 36 D HN 0.149 nan 8.370 nan 0.000 0.485 37 P HA -0.161 nan 4.420 nan 0.000 0.218 37 P C 0.774 177.891 177.300 -0.305 0.000 1.146 37 P CA 1.227 63.994 63.100 -0.554 0.000 0.820 37 P CB 0.209 31.815 31.700 -0.156 0.000 0.778 38 A N -1.172 121.577 122.820 -0.118 0.000 2.167 38 A HA -0.026 4.293 4.320 -0.001 0.000 0.214 38 A C 1.829 179.356 177.584 -0.096 0.000 1.151 38 A CA 0.592 52.611 52.037 -0.030 0.000 0.735 38 A CB -0.757 18.235 19.000 -0.013 0.000 0.802 38 A HN 0.083 nan 8.150 nan 0.000 0.467 39 R N -1.226 119.138 120.500 -0.228 0.000 2.772 39 R HA 0.438 4.777 4.340 -0.001 0.000 0.358 39 R C 0.306 176.334 176.300 -0.454 0.000 1.143 39 R CA 0.502 56.425 56.100 -0.297 0.000 1.153 39 R CB -0.305 29.907 30.300 -0.147 0.000 1.329 39 R HN 0.645 nan 8.270 nan 0.000 0.615 40 A N 0.860 123.136 122.820 -0.907 0.000 2.783 40 A HA -0.230 4.089 4.320 -0.001 0.000 0.292 40 A C 0.099 177.611 177.584 -0.121 0.000 1.495 40 A CA 1.169 52.730 52.037 -0.794 0.000 0.787 40 A CB -2.274 16.295 19.000 -0.719 0.000 1.017 40 A HN 0.767 nan 8.150 nan 0.000 0.516 41 F N -2.527 117.421 119.950 -0.004 0.000 3.040 41 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 41 F C 0.985 176.906 175.800 0.202 0.000 0.948 41 F CA 1.922 60.028 58.000 0.176 0.000 1.022 41 F CB -2.356 36.785 39.000 0.234 0.000 1.023 41 F HN 1.343 nan 8.300 nan 0.000 0.742 42 T N -4.389 110.262 114.554 0.162 0.000 2.831 42 T HA 0.602 4.951 4.350 -0.001 0.000 0.287 42 T C -0.952 173.750 174.700 0.004 0.000 1.070 42 T CA -0.951 61.201 62.100 0.086 0.000 1.010 42 T CB 2.739 71.629 68.868 0.037 0.000 1.264 42 T HN -0.012 nan 8.240 nan 0.000 0.532 43 D N 1.734 122.113 120.400 -0.036 0.000 2.359 43 D HA 0.380 5.019 4.640 -0.001 0.000 0.230 43 D C -1.391 174.881 176.300 -0.045 0.000 1.118 43 D CA -2.464 51.505 54.000 -0.051 0.000 0.844 43 D CB 1.583 42.339 40.800 -0.074 0.000 1.059 43 D HN 0.260 nan 8.370 nan 0.000 0.493 44 P HA 0.029 nan 4.420 nan 0.000 0.241 44 P C 0.065 177.346 177.300 -0.032 0.000 1.191 44 P CA 0.039 63.116 63.100 -0.038 0.000 0.771 44 P CB 0.469 32.149 31.700 -0.033 0.000 0.929 45 R N 1.322 121.802 120.500 -0.034 0.000 2.438 45 R HA 0.202 4.542 4.340 -0.001 0.000 0.287 45 R C 0.440 176.723 176.300 -0.027 0.000 1.077 45 R CA -0.302 55.780 56.100 -0.031 0.000 1.034 45 R CB 0.669 30.945 30.300 -0.040 0.000 0.993 45 R HN 0.121 nan 8.270 nan 0.000 0.459 46 E N 1.516 121.707 120.200 -0.015 0.000 2.290 46 E HA 0.158 4.507 4.350 -0.001 0.000 0.277 46 E C 0.168 176.777 176.600 0.015 0.000 1.035 46 E CA 0.004 56.404 56.400 -0.001 0.000 0.873 46 E CB 1.782 31.484 29.700 0.003 0.000 1.029 46 E HN 0.764 nan 8.360 nan 0.000 0.419 47 G N 1.661 110.490 108.800 0.049 0.000 3.217 47 G HA2 0.172 4.132 3.960 -0.001 0.000 0.213 47 G HA3 0.172 4.132 3.960 -0.001 0.000 0.213 47 G C 0.486 175.507 174.900 0.202 0.000 1.294 47 G CA -0.464 44.729 45.100 0.154 0.000 0.987 47 G HN 0.314 nan 8.290 nan 0.000 0.584 48 K N -0.396 120.208 120.400 0.341 0.000 2.283 48 K HA 0.070 4.390 4.320 -0.001 0.000 0.202 48 K C 1.448 178.035 176.600 -0.021 0.000 1.048 48 K CA 1.102 57.390 56.287 0.002 0.000 0.948 48 K CB 0.100 32.447 32.500 -0.254 0.000 0.742 48 K HN 0.304 nan 8.250 nan 0.000 0.458 49 A N 0.913 123.752 122.820 0.033 0.000 2.827 49 A HA 0.468 4.787 4.320 -0.001 0.000 0.300 49 A C 0.797 178.385 177.584 0.007 0.000 1.237 49 A CA 0.173 52.210 52.037 -0.000 0.000 0.964 49 A CB -0.413 18.581 19.000 -0.011 0.000 1.143 49 A HN 0.323 nan 8.150 nan 0.000 0.554 50 G N -0.063 108.746 108.800 0.016 0.000 2.591 50 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.298 50 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.298 50 G C 0.377 175.277 174.900 0.001 0.000 1.195 50 G CA 0.576 45.678 45.100 0.004 0.000 0.989 50 G HN 0.736 nan 8.290 nan 0.000 0.551 51 L N 2.256 123.466 121.223 -0.021 0.000 2.700 51 L HA 0.598 4.937 4.340 -0.001 0.000 0.234 51 L C 2.753 179.596 176.870 -0.045 0.000 1.156 51 L CA 1.574 56.393 54.840 -0.035 0.000 0.946 51 L CB 0.067 42.094 42.059 -0.052 0.000 1.216 51 L HN 0.832 nan 8.230 nan 0.000 0.493 52 A N -0.431 122.364 122.820 -0.041 0.000 1.873 52 A HA 0.077 4.396 4.320 -0.001 0.000 0.215 52 A C 1.001 178.562 177.584 -0.039 0.000 1.186 52 A CA 1.664 53.662 52.037 -0.065 0.000 0.616 52 A CB -0.245 18.707 19.000 -0.080 0.000 0.823 52 A HN 0.163 nan 8.150 nan 0.000 0.442 53 V N -4.041 115.875 119.914 0.003 0.000 3.040 53 V HA 0.765 4.884 4.120 -0.001 0.000 0.312 53 V C -0.384 175.714 176.094 0.008 0.000 1.115 53 V CA -0.749 61.567 62.300 0.026 0.000 0.998 53 V CB 1.682 33.542 31.823 0.062 0.000 1.042 53 V HN 0.102 nan 8.190 nan 0.000 0.433 54 S N 1.024 116.709 115.700 -0.025 0.000 2.608 54 S HA 0.764 5.233 4.470 -0.001 0.000 0.291 54 S C -0.334 174.151 174.600 -0.192 0.000 1.146 54 S CA -0.561 57.583 58.200 -0.093 0.000 1.043 54 S CB 1.705 64.864 63.200 -0.069 0.000 1.037 54 S HN 0.793 nan 8.310 nan 0.000 0.520 55 V N 2.172 121.926 119.914 -0.266 0.000 2.481 55 V HA 0.573 4.692 4.120 -0.001 0.000 0.286 55 V C 1.046 177.042 176.094 -0.163 0.000 1.042 55 V CA -0.554 61.536 62.300 -0.349 0.000 0.928 55 V CB 1.179 32.764 31.823 -0.395 0.000 0.986 55 V HN 0.977 nan 8.190 nan 0.000 0.462 56 G N 1.677 110.407 108.800 -0.116 0.000 2.563 56 G HA2 0.189 4.148 3.960 -0.001 0.000 0.283 56 G HA3 0.189 4.148 3.960 -0.001 0.000 0.283 56 G C 0.609 175.487 174.900 -0.037 0.000 1.309 56 G CA 0.136 45.206 45.100 -0.050 0.000 1.022 56 G HN 0.828 nan 8.290 nan 0.000 0.501 57 D N -0.862 119.529 120.400 -0.014 0.000 2.221 57 D HA -0.165 4.474 4.640 -0.001 0.000 0.204 57 D C 1.801 178.098 176.300 -0.006 0.000 0.982 57 D CA 1.656 55.652 54.000 -0.006 0.000 0.857 57 D CB 0.026 40.830 40.800 0.006 0.000 0.934 57 D HN 0.384 nan 8.370 nan 0.000 0.475 58 D N -1.273 119.124 120.400 -0.005 0.000 2.363 58 D HA 0.058 4.697 4.640 -0.001 0.000 0.220 58 D C 1.796 178.095 176.300 -0.002 0.000 0.994 58 D CA 0.932 54.932 54.000 -0.000 0.000 0.890 58 D CB -0.526 40.277 40.800 0.005 0.000 0.906 58 D HN 0.275 nan 8.370 nan 0.000 0.530 59 G N -0.278 108.513 108.800 -0.014 0.000 2.184 59 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.264 59 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.264 59 G C 1.052 175.952 174.900 0.000 0.000 0.975 59 G CA 0.701 45.792 45.100 -0.016 0.000 0.642 59 G HN 0.444 nan 8.290 nan 0.000 0.536 60 Q N -0.597 119.213 119.800 0.017 0.000 2.534 60 Q HA 0.206 4.545 4.340 -0.001 0.000 0.252 60 Q C 0.947 177.036 176.000 0.149 0.000 0.850 60 Q CA 0.516 56.366 55.803 0.080 0.000 0.974 60 Q CB 0.260 29.034 28.738 0.059 0.000 1.205 60 Q HN 0.423 nan 8.270 nan 0.000 0.593 61 S N 2.267 118.010 115.700 0.071 0.000 2.516 61 S HA 0.151 4.621 4.470 -0.001 0.000 0.282 61 S C -0.270 174.372 174.600 0.071 0.000 1.286 61 S CA 0.032 58.285 58.200 0.089 0.000 1.066 61 S CB 0.160 63.381 63.200 0.034 0.000 0.884 61 S HN 0.159 nan 8.310 nan 0.000 0.491 62 H N 0.982 120.042 119.070 -0.016 0.000 2.472 62 H HA 0.417 4.972 4.556 -0.001 0.000 0.338 62 H C 0.862 176.180 175.328 -0.017 0.000 1.133 62 H CA -0.645 55.393 56.048 -0.016 0.000 1.216 62 H CB 1.390 31.138 29.762 -0.022 0.000 1.497 62 H HN 0.739 nan 8.280 nan 0.000 0.500 63 G N 0.390 109.235 108.800 0.076 0.000 2.588 63 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.278 63 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.278 63 G C 0.293 175.223 174.900 0.050 0.000 1.307 63 G CA -0.053 45.078 45.100 0.052 0.000 1.016 63 G HN 0.660 nan 8.290 nan 0.000 0.503 64 D N -2.030 118.388 120.400 0.031 0.000 2.433 64 D HA 0.135 4.774 4.640 -0.001 0.000 0.211 64 D C 0.856 177.164 176.300 0.015 0.000 1.114 64 D CA -0.027 53.983 54.000 0.017 0.000 0.837 64 D CB 0.332 41.136 40.800 0.008 0.000 0.984 64 D HN 0.218 nan 8.370 nan 0.000 0.505 65 R N 0.366 120.889 120.500 0.038 0.000 2.803 65 R HA 0.315 4.655 4.340 -0.001 0.000 0.276 65 R C -0.431 175.905 176.300 0.059 0.000 0.978 65 R CA -0.841 55.267 56.100 0.014 0.000 0.939 65 R CB 1.431 31.797 30.300 0.110 0.000 1.179 65 R HN 0.034 nan 8.270 nan 0.000 0.472 66 N N 0.787 119.490 118.700 0.005 0.000 2.492 66 N HA 0.003 4.742 4.740 -0.001 0.000 0.262 66 N C -0.837 174.895 175.510 0.370 0.000 1.202 66 N CA 0.405 53.527 53.050 0.120 0.000 0.926 66 N CB 0.877 39.390 38.487 0.044 0.000 1.078 66 N HN 0.357 nan 8.380 nan 0.000 0.454 67 T N 5.658 120.344 114.554 0.221 0.000 2.769 67 T HA 0.180 4.529 4.350 -0.001 0.000 0.293 67 T C -2.027 172.827 174.700 0.257 0.000 0.931 67 T CA -0.697 61.522 62.100 0.198 0.000 1.139 67 T CB 0.984 69.835 68.868 -0.029 0.000 0.881 67 T HN 0.520 nan 8.240 nan 0.000 0.532 68 P HA 0.221 nan 4.420 nan 0.000 0.281 68 P C 0.112 177.575 177.300 0.272 0.000 1.264 68 P CA -0.546 62.683 63.100 0.216 0.000 0.824 68 P CB 0.717 32.375 31.700 -0.071 0.000 1.092 69 T N 0.407 115.088 114.554 0.211 0.000 2.900 69 T HA 0.137 4.486 4.350 -0.001 0.000 0.307 69 T C 1.339 176.170 174.700 0.218 0.000 1.065 69 T CA -0.173 62.090 62.100 0.272 0.000 1.105 69 T CB -0.322 68.683 68.868 0.228 0.000 0.979 69 T HN 0.228 nan 8.240 nan 0.000 0.544 70 L N 2.905 124.269 121.223 0.236 0.000 2.513 70 L HA 0.312 4.651 4.340 -0.001 0.000 0.222 70 L C 1.819 178.720 176.870 0.053 0.000 1.096 70 L CA -0.217 54.627 54.840 0.008 0.000 0.857 70 L CB -0.562 41.402 42.059 -0.159 0.000 1.026 70 L HN 0.755 nan 8.230 nan 0.000 0.469 71 G N -1.133 107.798 108.800 0.220 0.000 2.265 71 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.240 71 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.240 71 G C -0.096 174.913 174.900 0.182 0.000 1.270 71 G CA 0.154 45.361 45.100 0.179 0.000 0.901 71 G HN 0.435 nan 8.290 nan 0.000 0.507 72 Y N -0.670 119.648 120.300 0.031 0.000 4.916 72 Y HA -0.373 4.176 4.550 -0.001 0.000 0.247 72 Y C 2.356 178.275 175.900 0.032 0.000 0.962 72 Y CA 1.097 59.203 58.100 0.010 0.000 1.933 72 Y CB -1.625 36.838 38.460 0.005 0.000 1.451 72 Y HN 0.758 nan 8.280 nan 0.000 0.539 73 A N 0.309 123.164 122.820 0.059 0.000 2.019 73 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 73 A C 2.256 179.808 177.584 -0.055 0.000 1.164 73 A CA 1.762 53.796 52.037 -0.005 0.000 0.644 73 A CB -0.822 18.117 19.000 -0.100 0.000 0.805 73 A HN 0.861 nan 8.150 nan 0.000 0.449 74 A N -0.850 121.913 122.820 -0.094 0.000 2.172 74 A HA 0.136 4.456 4.320 -0.001 0.000 0.216 74 A C 1.709 179.275 177.584 -0.030 0.000 1.154 74 A CA 0.936 52.910 52.037 -0.106 0.000 0.701 74 A CB -0.260 18.649 19.000 -0.151 0.000 0.789 74 A HN 0.386 nan 8.150 nan 0.000 0.465 75 L N -0.237 121.020 121.223 0.056 0.000 2.509 75 L HA 0.079 4.418 4.340 -0.001 0.000 0.222 75 L C 0.523 177.321 176.870 -0.120 0.000 1.123 75 L CA 0.633 55.529 54.840 0.094 0.000 0.856 75 L CB -0.804 41.446 42.059 0.320 0.000 0.985 75 L HN 0.105 nan 8.230 nan 0.000 0.456 76 V N 2.591 122.387 119.914 -0.197 0.000 2.555 76 V HA 0.146 4.265 4.120 -0.001 0.000 0.286 76 V C -1.613 174.217 176.094 -0.440 0.000 1.044 76 V CA -1.187 60.771 62.300 -0.572 0.000 1.026 76 V CB 0.520 32.210 31.823 -0.223 0.000 0.981 76 V HN 0.151 nan 8.190 nan 0.000 0.480 77 P HA 0.226 nan 4.420 nan 0.000 0.272 77 P C -0.300 176.972 177.300 -0.048 0.000 1.230 77 P CA -0.264 62.710 63.100 -0.210 0.000 0.788 77 P CB 0.540 32.171 31.700 -0.115 0.000 0.949 78 A N 2.239 125.068 122.820 0.015 0.000 2.483 78 A HA 0.101 4.421 4.320 -0.001 0.000 0.238 78 A C 0.096 177.834 177.584 0.257 0.000 1.070 78 A CA -0.265 51.838 52.037 0.110 0.000 0.770 78 A CB -0.695 18.350 19.000 0.076 0.000 1.008 78 A HN 0.530 nan 8.150 nan 0.000 0.497 79 F N 4.200 124.240 119.950 0.150 0.000 2.629 79 F HA 0.291 4.818 4.527 -0.000 0.000 0.377 79 F C 0.987 176.938 175.800 0.252 0.000 1.101 79 F CA 1.691 59.797 58.000 0.177 0.000 1.301 79 F CB 0.314 39.376 39.000 0.103 0.000 1.062 79 F HN 0.792 nan 8.300 nan 0.000 0.583 80 H N 4.781 123.505 119.070 -0.576 0.000 3.003 80 H HA 0.330 4.885 4.556 -0.002 0.000 0.327 80 H C -1.624 173.497 175.328 -0.346 0.000 1.353 80 H CA -1.350 54.540 56.048 -0.263 0.000 1.142 80 H CB 0.925 30.627 29.762 -0.100 0.000 1.864 80 H HN 0.677 nan 8.280 nan 0.000 0.529 81 R N 1.819 122.209 120.500 -0.182 0.000 2.255 81 R HA 0.168 4.508 4.340 -0.001 0.000 0.326 81 R C -0.838 175.357 176.300 -0.176 0.000 0.986 81 R CA -0.344 55.535 56.100 -0.367 0.000 0.847 81 R CB 0.828 30.885 30.300 -0.405 0.000 1.111 81 R HN 0.825 nan 8.270 nan 0.000 0.452 82 D N 3.471 123.746 120.400 -0.208 0.000 2.433 82 D HA 0.100 4.739 4.640 -0.001 0.000 0.255 82 D C 0.987 177.250 176.300 -0.062 0.000 1.226 82 D CA -0.180 53.803 54.000 -0.029 0.000 1.015 82 D CB 0.484 41.289 40.800 0.008 0.000 1.091 82 D HN 0.396 nan 8.370 nan 0.000 0.527 83 A N 0.100 122.908 122.820 -0.020 0.000 1.978 83 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 83 A C 1.326 178.882 177.584 -0.047 0.000 1.170 83 A CA 1.397 53.418 52.037 -0.028 0.000 0.636 83 A CB -0.891 18.104 19.000 -0.009 0.000 0.810 83 A HN 0.692 nan 8.150 nan 0.000 0.448 84 N N -0.536 118.133 118.700 -0.052 0.000 2.378 84 N HA 0.234 4.973 4.740 -0.001 0.000 0.243 84 N C 0.829 176.284 175.510 -0.091 0.000 1.137 84 N CA 0.629 53.646 53.050 -0.055 0.000 0.862 84 N CB 0.102 38.568 38.487 -0.034 0.000 1.116 84 N HN 0.579 nan 8.380 nan 0.000 0.499 85 G N 1.279 109.997 108.800 -0.137 0.000 2.258 85 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.274 85 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.274 85 G C -0.241 174.479 174.900 -0.301 0.000 1.021 85 G CA 0.220 45.184 45.100 -0.226 0.000 0.798 85 G HN 0.268 nan 8.290 nan 0.000 0.507 86 K N -0.056 120.193 120.400 -0.252 0.000 2.211 86 K HA 0.427 4.746 4.320 -0.001 0.000 0.275 86 K C 0.219 176.619 176.600 -0.333 0.000 1.024 86 K CA -0.811 55.343 56.287 -0.223 0.000 0.887 86 K CB 0.808 33.254 32.500 -0.091 0.000 1.084 86 K HN 0.294 nan 8.250 nan 0.000 0.463 87 Y N 1.467 121.685 120.300 -0.136 0.000 2.397 87 Y HA 0.115 4.665 4.550 0.001 0.000 0.335 87 Y C 0.999 176.781 175.900 -0.196 0.000 1.213 87 Y CA 0.625 58.544 58.100 -0.302 0.000 1.391 87 Y CB 0.809 39.112 38.460 -0.262 0.000 1.293 87 Y HN 0.186 nan 8.280 nan 0.000 0.557 88 K N 1.144 121.335 120.400 -0.348 0.000 2.546 88 K HA 0.516 4.836 4.320 -0.001 0.000 0.264 88 K C -0.173 176.346 176.600 -0.136 0.000 0.937 88 K CA -0.085 56.121 56.287 -0.136 0.000 0.833 88 K CB 2.430 34.713 32.500 -0.362 0.000 1.378 88 K HN 0.878 nan 8.250 nan 0.000 0.432 89 G N 0.858 109.792 108.800 0.224 0.000 2.632 89 G HA2 0.159 4.118 3.960 -0.001 0.000 0.224 89 G HA3 0.159 4.118 3.960 -0.001 0.000 0.224 89 G C 0.145 175.299 174.900 0.423 0.000 1.341 89 G CA -0.007 45.209 45.100 0.192 0.000 0.880 89 G HN 1.343 nan 8.290 nan 0.000 0.566 90 G N -2.291 106.718 108.800 0.348 0.000 2.796 90 G HA2 0.410 4.369 3.960 -0.001 0.000 0.571 90 G HA3 0.410 4.369 3.960 -0.001 0.000 0.571 90 G C -0.528 174.515 174.900 0.237 0.000 1.370 90 G CA 0.778 46.111 45.100 0.388 0.000 0.856 90 G HN 1.611 nan 8.290 nan 0.000 0.538 91 Q N -1.131 118.766 119.800 0.161 0.000 2.451 91 Q HA 0.805 5.145 4.340 -0.001 0.000 0.281 91 Q C -0.180 175.881 176.000 0.102 0.000 1.099 91 Q CA -0.457 55.350 55.803 0.008 0.000 0.806 91 Q CB 2.042 30.653 28.738 -0.212 0.000 1.419 91 Q HN 1.250 nan 8.270 nan 0.000 0.427 92 F N -1.817 118.192 119.950 0.098 0.000 2.183 92 F HA -0.209 4.317 4.527 -0.002 0.000 0.318 92 F C 0.310 176.259 175.800 0.249 0.000 1.292 92 F CA -0.258 57.836 58.000 0.155 0.000 0.913 92 F CB -0.660 38.453 39.000 0.189 0.000 4.134 92 F HN 0.761 nan 8.300 nan 0.000 0.139 93 W N 0.478 122.085 121.300 0.510 0.000 2.387 93 W HA -0.113 4.546 4.660 -0.001 0.000 0.272 93 W C 1.894 178.742 176.519 0.549 0.000 1.224 93 W CA 1.373 59.010 57.345 0.487 0.000 1.210 93 W CB -0.132 29.615 29.460 0.478 0.000 1.125 93 W HN 0.568 nan 8.180 nan 0.000 0.572 94 D N -2.021 118.765 120.400 0.642 0.000 2.431 94 D HA 0.183 4.822 4.640 -0.001 0.000 0.213 94 D C 1.647 178.104 176.300 0.261 0.000 1.130 94 D CA 0.313 54.533 54.000 0.367 0.000 0.834 94 D CB -0.380 40.489 40.800 0.115 0.000 0.985 94 D HN 0.053 nan 8.370 nan 0.000 0.504 95 G N 2.230 111.301 108.800 0.451 0.000 2.187 95 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.261 95 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.261 95 G C 1.146 176.020 174.900 -0.044 0.000 1.000 95 G CA 0.682 45.964 45.100 0.303 0.000 0.718 95 G HN 0.620 nan 8.290 nan 0.000 0.519 96 R N -0.416 120.138 120.500 0.091 0.000 2.235 96 R HA 0.484 4.824 4.340 -0.001 0.000 0.213 96 R C 1.219 177.552 176.300 0.055 0.000 1.059 96 R CA 1.052 57.130 56.100 -0.037 0.000 0.997 96 R CB 0.033 30.315 30.300 -0.030 0.000 0.884 96 R HN 0.997 nan 8.270 nan 0.000 0.462 97 A N 1.344 124.305 122.820 0.235 0.000 2.301 97 A HA 0.238 4.557 4.320 -0.001 0.000 0.312 97 A C -0.258 177.361 177.584 0.058 0.000 1.182 97 A CA -0.788 51.329 52.037 0.133 0.000 0.826 97 A CB 1.048 20.093 19.000 0.073 0.000 1.134 97 A HN 0.108 nan 8.150 nan 0.000 0.501 98 D N 0.647 121.078 120.400 0.051 0.000 2.144 98 D HA -0.013 4.627 4.640 -0.001 0.000 0.199 98 D C 0.205 176.571 176.300 0.111 0.000 0.984 98 D CA 2.322 56.391 54.000 0.116 0.000 0.834 98 D CB 0.138 40.999 40.800 0.101 0.000 0.955 98 D HN 0.840 nan 8.370 nan 0.000 0.465 99 D N -2.634 117.787 120.400 0.034 0.000 2.779 99 D HA 0.080 4.719 4.640 -0.001 0.000 0.331 99 D C 0.779 177.034 176.300 -0.075 0.000 1.331 99 D CA -0.692 53.302 54.000 -0.009 0.000 0.866 99 D CB 0.330 41.128 40.800 -0.002 0.000 1.409 99 D HN -0.145 nan 8.370 nan 0.000 0.486 100 L N -0.272 120.887 121.223 -0.107 0.000 2.046 100 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 100 L C 2.512 179.302 176.870 -0.134 0.000 1.077 100 L CA 1.459 56.205 54.840 -0.157 0.000 0.747 100 L CB -0.362 41.588 42.059 -0.180 0.000 0.896 100 L HN 0.521 nan 8.230 nan 0.000 0.432 101 K N -0.405 119.940 120.400 -0.093 0.000 2.026 101 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 101 K C 2.163 178.727 176.600 -0.059 0.000 1.048 101 K CA 1.206 57.448 56.287 -0.075 0.000 0.929 101 K CB 0.081 32.554 32.500 -0.045 0.000 0.713 101 K HN 0.232 nan 8.250 nan 0.000 0.439 102 Q N 0.502 120.284 119.800 -0.031 0.000 2.224 102 Q HA -0.173 4.166 4.340 -0.001 0.000 0.203 102 Q C 1.998 177.999 176.000 0.003 0.000 0.970 102 Q CA 1.067 56.874 55.803 0.007 0.000 0.865 102 Q CB -0.217 28.540 28.738 0.031 0.000 0.922 102 Q HN 0.436 nan 8.270 nan 0.000 0.445 103 Q N 0.491 120.239 119.800 -0.087 0.000 2.119 103 Q HA -0.054 4.286 4.340 -0.001 0.000 0.201 103 Q C 1.844 177.786 176.000 -0.096 0.000 0.972 103 Q CA 1.455 57.144 55.803 -0.189 0.000 0.847 103 Q CB -0.072 28.393 28.738 -0.456 0.000 0.903 103 Q HN 0.305 nan 8.270 nan 0.000 0.433 104 A N 0.217 122.973 122.820 -0.107 0.000 1.940 104 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 104 A C 2.268 179.807 177.584 -0.075 0.000 1.176 104 A CA 1.759 53.736 52.037 -0.099 0.000 0.631 104 A CB -1.078 17.843 19.000 -0.132 0.000 0.814 104 A HN 0.536 nan 8.150 nan 0.000 0.446 105 G N -1.104 107.641 108.800 -0.091 0.000 2.471 105 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.219 105 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.219 105 G C 1.527 176.603 174.900 0.294 0.000 1.125 105 G CA 0.778 45.859 45.100 -0.031 0.000 0.775 105 G HN 0.666 nan 8.290 nan 0.000 0.548 106 Q N 0.412 120.362 119.800 0.250 0.000 2.016 106 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 106 Q C -0.102 176.048 176.000 0.250 0.000 0.978 106 Q CA 1.410 57.389 55.803 0.294 0.000 0.833 106 Q CB -0.834 28.156 28.738 0.419 0.000 0.895 106 Q HN 0.374 nan 8.270 nan 0.000 0.427 107 P HA -0.148 nan 4.420 nan 0.000 0.218 107 P C 1.224 178.611 177.300 0.145 0.000 1.148 107 P CA 1.405 64.621 63.100 0.193 0.000 0.822 107 P CB -0.149 31.663 31.700 0.188 0.000 0.784 108 M N -1.254 118.439 119.600 0.156 0.000 2.159 108 M HA -0.107 4.372 4.480 -0.001 0.000 0.263 108 M C 1.711 178.101 176.300 0.151 0.000 1.063 108 M CA 1.695 57.089 55.300 0.156 0.000 1.110 108 M CB -0.621 32.108 32.600 0.215 0.000 1.374 108 M HN -0.094 nan 8.290 nan 0.000 0.411 109 L N -0.964 120.356 121.223 0.162 0.000 2.640 109 L HA 0.145 4.484 4.340 -0.001 0.000 0.230 109 L C 0.633 177.539 176.870 0.059 0.000 1.123 109 L CA -0.456 54.435 54.840 0.085 0.000 0.900 109 L CB -0.523 41.562 42.059 0.044 0.000 1.146 109 L HN 0.175 nan 8.230 nan 0.000 0.484 110 N N 2.315 121.059 118.700 0.074 0.000 2.411 110 N HA 0.095 4.834 4.740 -0.001 0.000 0.259 110 N C -1.594 173.937 175.510 0.034 0.000 1.103 110 N CA -1.981 51.099 53.050 0.049 0.000 0.954 110 N CB 1.346 39.870 38.487 0.062 0.000 1.085 110 N HN -0.112 nan 8.380 nan 0.000 0.485 111 P HA -0.127 nan 4.420 nan 0.000 0.225 111 P C 1.156 178.463 177.300 0.012 0.000 1.148 111 P CA 0.674 63.782 63.100 0.012 0.000 0.779 111 P CB 0.249 31.951 31.700 0.004 0.000 0.780 112 V N -2.614 117.308 119.914 0.013 0.000 3.461 112 V HA 0.042 4.161 4.120 -0.001 0.000 0.267 112 V C 1.264 177.367 176.094 0.014 0.000 1.186 112 V CA 0.892 63.199 62.300 0.013 0.000 1.154 112 V CB -0.643 31.187 31.823 0.011 0.000 0.802 112 V HN -0.008 nan 8.190 nan 0.000 0.474 113 E N -0.085 120.131 120.200 0.026 0.000 3.770 113 E HA 0.325 4.675 4.350 -0.001 0.000 0.331 113 E C 1.574 178.192 176.600 0.030 0.000 0.714 113 E CA 0.062 56.481 56.400 0.033 0.000 1.547 113 E CB 0.041 29.781 29.700 0.067 0.000 2.420 113 E HN 0.284 nan 8.360 nan 0.000 0.501 114 M N 0.368 119.996 119.600 0.046 0.000 2.394 114 M HA 0.115 4.594 4.480 -0.001 0.000 0.264 114 M C 0.946 177.269 176.300 0.038 0.000 1.073 114 M CA 0.911 56.236 55.300 0.042 0.000 1.111 114 M CB 0.122 32.755 32.600 0.054 0.000 1.401 114 M HN 0.503 nan 8.290 nan 0.000 0.448 115 A N 0.348 123.192 122.820 0.039 0.000 2.860 115 A HA -0.170 4.149 4.320 -0.001 0.000 0.267 115 A C 0.365 177.964 177.584 0.025 0.000 1.421 115 A CA 0.574 52.627 52.037 0.027 0.000 0.831 115 A CB -1.974 17.036 19.000 0.017 0.000 1.041 115 A HN 0.444 nan 8.150 nan 0.000 0.623 116 M N -0.344 119.278 119.600 0.037 0.000 2.228 116 M HA 0.150 4.630 4.480 -0.001 0.000 0.351 116 M C -0.702 175.602 176.300 0.007 0.000 1.233 116 M CA -1.570 53.747 55.300 0.028 0.000 1.129 116 M CB -0.249 32.381 32.600 0.049 0.000 1.604 116 M HN 0.149 nan 8.290 nan 0.000 0.457 117 P HA -0.082 nan 4.420 nan 0.000 0.219 117 P C -0.471 176.802 177.300 -0.045 0.000 1.150 117 P CA 1.365 64.453 63.100 -0.021 0.000 0.814 117 P CB 0.143 31.831 31.700 -0.021 0.000 0.787 118 D N -4.157 116.206 120.400 -0.062 0.000 2.738 118 D HA 0.134 4.774 4.640 -0.001 0.000 0.308 118 D C 0.720 176.922 176.300 -0.162 0.000 1.311 118 D CA -0.833 53.094 54.000 -0.122 0.000 0.799 118 D CB 0.322 41.057 40.800 -0.108 0.000 1.332 118 D HN -0.332 nan 8.370 nan 0.000 0.441 119 R N -0.126 120.202 120.500 -0.286 0.000 2.091 119 R HA 0.030 4.369 4.340 -0.001 0.000 0.238 119 R C 2.112 178.340 176.300 -0.120 0.000 1.136 119 R CA 2.072 57.972 56.100 -0.332 0.000 0.959 119 R CB -0.641 29.374 30.300 -0.476 0.000 0.856 119 R HN 0.536 nan 8.270 nan 0.000 0.437 120 A N 1.251 124.010 122.820 -0.102 0.000 1.940 120 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 120 A C 2.380 179.940 177.584 -0.040 0.000 1.176 120 A CA 1.855 53.855 52.037 -0.060 0.000 0.631 120 A CB -0.782 18.186 19.000 -0.055 0.000 0.814 120 A HN 0.427 nan 8.150 nan 0.000 0.446 121 A N -0.697 122.101 122.820 -0.037 0.000 1.902 121 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 121 A C 2.233 179.816 177.584 -0.001 0.000 1.181 121 A CA 1.762 53.789 52.037 -0.017 0.000 0.623 121 A CB -0.867 18.125 19.000 -0.014 0.000 0.818 121 A HN 0.398 nan 8.150 nan 0.000 0.443 122 V N -0.130 119.795 119.914 0.018 0.000 2.307 122 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 122 V C 3.066 179.155 176.094 -0.008 0.000 1.045 122 V CA 1.876 64.206 62.300 0.050 0.000 1.024 122 V CB -1.274 30.660 31.823 0.186 0.000 0.651 122 V HN 0.611 nan 8.190 nan 0.000 0.449 123 A N 0.121 122.928 122.820 -0.022 0.000 1.908 123 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 123 A C 2.435 179.976 177.584 -0.072 0.000 1.181 123 A CA 2.290 54.280 52.037 -0.079 0.000 0.627 123 A CB -0.833 18.128 19.000 -0.066 0.000 0.818 123 A HN 0.589 nan 8.150 nan 0.000 0.445 124 A N -0.522 122.275 122.820 -0.039 0.000 1.902 124 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 124 A C 2.216 179.794 177.584 -0.010 0.000 1.181 124 A CA 1.551 53.574 52.037 -0.023 0.000 0.623 124 A CB -0.454 18.537 19.000 -0.014 0.000 0.818 124 A HN 0.410 nan 8.150 nan 0.000 0.443 125 R N -0.225 120.274 120.500 -0.002 0.000 2.091 125 R HA -0.077 4.262 4.340 -0.001 0.000 0.238 125 R C 2.097 178.425 176.300 0.047 0.000 1.136 125 R CA 1.403 57.519 56.100 0.026 0.000 0.959 125 R CB -1.152 29.169 30.300 0.035 0.000 0.856 125 R HN 0.619 nan 8.270 nan 0.000 0.437 126 L N 0.363 121.568 121.223 -0.029 0.000 2.046 126 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 126 L C 2.800 179.677 176.870 0.012 0.000 1.077 126 L CA 1.368 56.165 54.840 -0.072 0.000 0.747 126 L CB -0.506 41.290 42.059 -0.438 0.000 0.896 126 L HN 0.174 nan 8.230 nan 0.000 0.432 127 R N 0.197 120.674 120.500 -0.038 0.000 2.189 127 R HA -0.158 4.181 4.340 -0.001 0.000 0.223 127 R C 1.338 177.655 176.300 0.029 0.000 1.092 127 R CA 1.327 57.421 56.100 -0.010 0.000 0.989 127 R CB -0.177 30.104 30.300 -0.032 0.000 0.876 127 R HN 0.350 nan 8.270 nan 0.000 0.457 128 D N 0.633 121.058 120.400 0.040 0.000 2.312 128 D HA -0.083 4.556 4.640 -0.001 0.000 0.211 128 D C -0.243 176.083 176.300 0.043 0.000 0.964 128 D CA 0.833 54.856 54.000 0.038 0.000 0.877 128 D CB -0.021 40.801 40.800 0.036 0.000 0.924 128 D HN 0.199 nan 8.370 nan 0.000 0.515 129 D N 0.123 120.568 120.400 0.075 0.000 2.373 129 D HA 0.088 4.728 4.640 -0.001 0.000 0.227 129 D C -1.628 174.687 176.300 0.025 0.000 1.091 129 D CA -2.154 51.859 54.000 0.021 0.000 0.840 129 D CB 2.118 42.898 40.800 -0.034 0.000 1.060 129 D HN -0.090 nan 8.370 nan 0.000 0.502 130 P HA -0.136 nan 4.420 nan 0.000 0.219 130 P C 1.015 178.330 177.300 0.025 0.000 1.146 130 P CA 0.744 63.857 63.100 0.021 0.000 0.808 130 P CB 0.286 31.990 31.700 0.005 0.000 0.779 131 A N -1.202 121.591 122.820 -0.045 0.000 1.969 131 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 131 A C 2.243 179.877 177.584 0.082 0.000 1.169 131 A CA 1.017 53.025 52.037 -0.049 0.000 0.635 131 A CB -1.620 17.278 19.000 -0.171 0.000 0.810 131 A HN 0.184 nan 8.150 nan 0.000 0.445 132 Y N -0.873 119.515 120.300 0.147 0.000 2.243 132 Y HA -0.119 4.431 4.550 -0.001 0.000 0.293 132 Y C 2.810 178.885 175.900 0.292 0.000 1.124 132 Y CA 0.857 59.132 58.100 0.290 0.000 1.159 132 Y CB -0.118 38.480 38.460 0.230 0.000 1.008 132 Y HN 0.196 nan 8.280 nan 0.000 0.527 133 R N -0.202 120.476 120.500 0.296 0.000 2.112 133 R HA -0.183 4.156 4.340 -0.001 0.000 0.242 133 R C 2.178 178.602 176.300 0.207 0.000 1.137 133 R CA 2.257 58.477 56.100 0.200 0.000 0.944 133 R CB -0.726 29.642 30.300 0.114 0.000 0.857 133 R HN 0.259 nan 8.270 nan 0.000 0.435 134 T N -0.543 114.111 114.554 0.167 0.000 2.674 134 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 134 T C 1.820 176.612 174.700 0.154 0.000 1.039 134 T CA 1.536 63.714 62.100 0.130 0.000 1.150 134 T CB -0.544 68.374 68.868 0.083 0.000 0.864 134 T HN 0.560 nan 8.240 nan 0.000 0.427 135 G N 0.073 108.991 108.800 0.197 0.000 2.402 135 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.216 135 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.216 135 G C 1.314 176.297 174.900 0.138 0.000 1.162 135 G CA 0.197 45.380 45.100 0.139 0.000 0.777 135 G HN 0.415 nan 8.290 nan 0.000 0.539 136 F N 1.175 121.237 119.950 0.186 0.000 2.102 136 F HA 0.039 4.565 4.527 -0.001 0.000 0.298 136 F C 2.835 178.783 175.800 0.246 0.000 1.105 136 F CA 1.628 59.774 58.000 0.244 0.000 1.239 136 F CB -0.066 39.023 39.000 0.147 0.000 0.991 136 F HN 0.180 nan 8.300 nan 0.000 0.474 137 E N -0.209 120.192 120.200 0.334 0.000 2.150 137 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 137 E C 2.326 179.007 176.600 0.134 0.000 0.985 137 E CA 0.836 57.366 56.400 0.217 0.000 0.814 137 E CB -0.310 29.484 29.700 0.157 0.000 0.752 137 E HN 0.375 nan 8.360 nan 0.000 0.466 138 A N 0.775 123.653 122.820 0.097 0.000 2.015 138 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 138 A C 2.052 179.609 177.584 -0.045 0.000 1.163 138 A CA 0.988 53.040 52.037 0.025 0.000 0.646 138 A CB -0.217 18.791 19.000 0.014 0.000 0.806 138 A HN 0.128 nan 8.150 nan 0.000 0.448 139 L N -3.422 117.748 121.223 -0.089 0.000 2.357 139 L HA 0.218 4.558 4.340 -0.001 0.000 0.211 139 L C 1.416 177.989 176.870 -0.495 0.000 1.075 139 L CA 0.522 55.148 54.840 -0.355 0.000 0.830 139 L CB 0.146 41.874 42.059 -0.552 0.000 0.996 139 L HN 0.390 nan 8.230 nan 0.000 0.467 140 F N -0.578 119.393 119.950 0.036 0.000 2.767 140 F HA 0.482 5.008 4.527 -0.002 0.000 0.323 140 F C 0.998 176.832 175.800 0.057 0.000 1.091 140 F CA 0.077 58.109 58.000 0.053 0.000 1.192 140 F CB 0.934 39.992 39.000 0.097 0.000 1.056 140 F HN -0.021 nan 8.300 nan 0.000 0.571 141 G N 1.237 110.149 108.800 0.187 0.000 2.650 141 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.686 141 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.686 141 G C -0.850 174.129 174.900 0.132 0.000 1.205 141 G CA -1.306 43.871 45.100 0.128 0.000 0.781 141 G HN -0.103 nan 8.290 nan 0.000 0.648 142 K N 0.503 120.957 120.400 0.091 0.000 2.489 142 K HA 0.374 4.694 4.320 -0.001 0.000 0.278 142 K C 1.674 178.317 176.600 0.071 0.000 1.000 142 K CA 1.513 57.847 56.287 0.077 0.000 1.012 142 K CB 0.611 33.145 32.500 0.055 0.000 0.903 142 K HN 2.288 nan 8.250 nan 0.000 0.485 143 G N 1.336 110.173 108.800 0.062 0.000 2.184 143 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.264 143 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.264 143 G C 0.912 175.835 174.900 0.038 0.000 0.975 143 G CA 0.458 45.584 45.100 0.042 0.000 0.642 143 G HN 0.476 nan 8.290 nan 0.000 0.536 144 V N 0.789 120.744 119.914 0.068 0.000 2.313 144 V HA -0.194 3.925 4.120 -0.001 0.000 0.253 144 V C 2.573 178.651 176.094 -0.027 0.000 1.070 144 V CA 2.868 65.201 62.300 0.054 0.000 1.057 144 V CB -0.197 31.712 31.823 0.143 0.000 0.653 144 V HN 0.561 nan 8.190 nan 0.000 0.450 145 L N -0.468 120.723 121.223 -0.052 0.000 2.492 145 L HA 0.022 4.361 4.340 -0.001 0.000 0.223 145 L C 1.835 178.657 176.870 -0.080 0.000 1.132 145 L CA 0.799 55.559 54.840 -0.134 0.000 0.850 145 L CB -0.522 41.436 42.059 -0.169 0.000 0.966 145 L HN 0.343 nan 8.230 nan 0.000 0.454 146 D N -0.453 119.924 120.400 -0.038 0.000 2.347 146 D HA -0.061 4.578 4.640 -0.001 0.000 0.213 146 D C 0.523 176.808 176.300 -0.025 0.000 0.985 146 D CA 0.809 54.794 54.000 -0.025 0.000 0.879 146 D CB 0.131 40.926 40.800 -0.008 0.000 0.919 146 D HN 0.123 nan 8.370 nan 0.000 0.526 147 D N -0.168 120.215 120.400 -0.027 0.000 2.472 147 D HA 0.148 4.787 4.640 -0.001 0.000 0.234 147 D C -1.884 174.398 176.300 -0.029 0.000 1.088 147 D CA -2.369 51.618 54.000 -0.021 0.000 0.882 147 D CB 1.893 42.689 40.800 -0.008 0.000 1.037 147 D HN -0.206 nan 8.370 nan 0.000 0.520 148 P HA -0.189 nan 4.420 nan 0.000 0.218 148 P C 1.052 178.347 177.300 -0.008 0.000 1.154 148 P CA 1.185 64.264 63.100 -0.035 0.000 0.872 148 P CB 0.453 32.119 31.700 -0.056 0.000 0.790 149 E N -0.858 119.335 120.200 -0.012 0.000 2.107 149 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 149 E C 2.163 178.786 176.600 0.040 0.000 0.982 149 E CA 0.923 57.334 56.400 0.018 0.000 0.809 149 E CB -0.413 29.288 29.700 0.002 0.000 0.756 149 E HN 0.326 nan 8.360 nan 0.000 0.459 150 R N 0.526 121.029 120.500 0.005 0.000 2.075 150 R HA -0.016 4.323 4.340 -0.001 0.000 0.232 150 R C 2.347 178.602 176.300 -0.074 0.000 1.126 150 R CA 1.102 57.189 56.100 -0.022 0.000 0.963 150 R CB -0.238 30.055 30.300 -0.011 0.000 0.858 150 R HN 0.085 nan 8.270 nan 0.000 0.435 151 A N 0.525 123.304 122.820 -0.069 0.000 1.902 151 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 151 A C 1.919 179.448 177.584 -0.091 0.000 1.181 151 A CA 1.053 52.999 52.037 -0.151 0.000 0.623 151 A CB -0.555 18.340 19.000 -0.175 0.000 0.818 151 A HN 0.326 nan 8.150 nan 0.000 0.443 152 F N 0.739 120.604 119.950 -0.142 0.000 2.113 152 F HA -0.117 4.409 4.527 -0.001 0.000 0.297 152 F C 1.907 177.654 175.800 -0.089 0.000 1.103 152 F CA 1.982 59.922 58.000 -0.101 0.000 1.248 152 F CB -0.391 38.566 39.000 -0.072 0.000 0.999 152 F HN 0.374 nan 8.300 nan 0.000 0.475 153 D N -0.149 120.261 120.400 0.017 0.000 2.097 153 D HA -0.196 4.444 4.640 -0.001 0.000 0.195 153 D C 2.267 178.440 176.300 -0.211 0.000 0.989 153 D CA 1.507 55.464 54.000 -0.072 0.000 0.827 153 D CB -0.266 40.528 40.800 -0.010 0.000 0.966 153 D HN 0.297 nan 8.370 nan 0.000 0.456 154 A N 0.543 123.147 122.820 -0.360 0.000 1.883 154 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 154 A C 2.381 179.783 177.584 -0.303 0.000 1.186 154 A CA 2.384 53.957 52.037 -0.773 0.000 0.624 154 A CB -1.234 17.087 19.000 -1.132 0.000 0.822 154 A HN 0.335 nan 8.150 nan 0.000 0.444 155 A N -0.336 122.449 122.820 -0.058 0.000 1.940 155 A HA 0.124 4.443 4.320 -0.001 0.000 0.219 155 A C 2.488 179.987 177.584 -0.143 0.000 1.176 155 A CA 2.253 54.287 52.037 -0.004 0.000 0.631 155 A CB -0.954 18.009 19.000 -0.061 0.000 0.814 155 A HN 1.090 nan 8.150 nan 0.000 0.446 156 A N -0.484 122.190 122.820 -0.244 0.000 1.897 156 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 156 A C 1.950 179.462 177.584 -0.119 0.000 1.181 156 A CA 1.866 53.772 52.037 -0.220 0.000 0.620 156 A CB -0.495 18.340 19.000 -0.277 0.000 0.821 156 A HN 0.587 nan 8.150 nan 0.000 0.443 157 E N 0.184 120.334 120.200 -0.082 0.000 2.058 157 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 157 E C 2.049 178.662 176.600 0.022 0.000 0.997 157 E CA 1.668 58.072 56.400 0.007 0.000 0.801 157 E CB -0.360 29.418 29.700 0.129 0.000 0.746 157 E HN 0.508 nan 8.360 nan 0.000 0.450 158 A N 0.315 123.145 122.820 0.018 0.000 1.902 158 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 158 A C 2.256 179.833 177.584 -0.012 0.000 1.181 158 A CA 1.435 53.468 52.037 -0.007 0.000 0.623 158 A CB -0.742 18.201 19.000 -0.096 0.000 0.818 158 A HN 0.338 nan 8.150 nan 0.000 0.443 159 L N -0.868 120.344 121.223 -0.019 0.000 2.083 159 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 159 L C 3.055 179.880 176.870 -0.075 0.000 1.083 159 L CA 1.036 55.886 54.840 0.018 0.000 0.752 159 L CB -0.431 41.640 42.059 0.019 0.000 0.899 159 L HN 0.443 nan 8.230 nan 0.000 0.433 160 A N -0.214 122.544 122.820 -0.104 0.000 1.897 160 A HA -0.092 4.228 4.320 -0.001 0.000 0.215 160 A C 2.530 180.011 177.584 -0.172 0.000 1.181 160 A CA 1.440 53.381 52.037 -0.160 0.000 0.620 160 A CB -0.646 18.285 19.000 -0.115 0.000 0.821 160 A HN 0.373 nan 8.150 nan 0.000 0.443 161 A N -1.229 121.535 122.820 -0.093 0.000 1.902 161 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 161 A C 2.157 179.693 177.584 -0.080 0.000 1.181 161 A CA 1.783 53.776 52.037 -0.073 0.000 0.623 161 A CB -0.844 18.140 19.000 -0.028 0.000 0.818 161 A HN 0.733 nan 8.150 nan 0.000 0.443 162 Y N 0.782 120.944 120.300 -0.229 0.000 2.181 162 Y HA -0.186 4.363 4.550 -0.001 0.000 0.288 162 Y C 2.292 177.835 175.900 -0.595 0.000 1.146 162 Y CA 2.069 60.009 58.100 -0.267 0.000 1.164 162 Y CB -0.622 37.712 38.460 -0.209 0.000 0.982 162 Y HN 0.473 nan 8.280 nan 0.000 0.515 163 Q N -0.508 118.649 119.800 -1.071 0.000 2.437 163 Q HA -0.016 4.324 4.340 -0.001 0.000 0.210 163 Q C 1.922 177.379 176.000 -0.904 0.000 0.972 163 Q CA 0.764 55.496 55.803 -1.784 0.000 0.903 163 Q CB -0.150 27.831 28.738 -1.261 0.000 0.967 163 Q HN 0.553 nan 8.270 nan 0.000 0.486 164 A N 0.937 123.462 122.820 -0.492 0.000 2.251 164 A HA 0.042 4.361 4.320 -0.001 0.000 0.209 164 A C 1.067 178.561 177.584 -0.150 0.000 1.187 164 A CA 0.173 52.058 52.037 -0.252 0.000 0.823 164 A CB -0.221 18.684 19.000 -0.159 0.000 0.846 164 A HN 0.345 nan 8.150 nan 0.000 0.486 165 T N -4.269 110.195 114.554 -0.151 0.000 2.816 165 T HA 0.450 4.799 4.350 -0.001 0.000 0.282 165 T C 1.465 176.165 174.700 0.000 0.000 0.993 165 T CA 0.036 62.118 62.100 -0.030 0.000 0.994 165 T CB 1.282 70.168 68.868 0.030 0.000 1.025 165 T HN 0.263 nan 8.240 nan 0.000 0.529 166 G N -0.155 108.657 108.800 0.020 0.000 2.462 166 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.220 166 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.220 166 G C 1.254 176.143 174.900 -0.017 0.000 1.121 166 G CA 1.032 46.145 45.100 0.021 0.000 0.758 166 G HN 0.973 nan 8.290 nan 0.000 0.559 167 E N -0.205 119.988 120.200 -0.011 0.000 2.160 167 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 167 E C 1.778 178.265 176.600 -0.188 0.000 0.991 167 E CA 1.030 57.379 56.400 -0.084 0.000 0.810 167 E CB -0.395 29.258 29.700 -0.079 0.000 0.742 167 E HN 0.452 nan 8.360 nan 0.000 0.466 168 F N 0.020 119.793 119.950 -0.295 0.000 2.569 168 F HA 0.251 4.777 4.527 -0.001 0.000 0.295 168 F C 0.720 176.184 175.800 -0.558 0.000 1.115 168 F CA 0.401 58.167 58.000 -0.390 0.000 1.450 168 F CB 0.629 39.268 39.000 -0.601 0.000 1.107 168 F HN -0.171 nan 8.300 nan 0.000 0.563 169 S N 0.889 116.328 115.700 -0.434 0.000 2.204 169 S HA 0.205 4.674 4.470 -0.001 0.000 0.147 169 S C -1.964 172.380 174.600 -0.426 0.000 1.711 169 S CA -0.729 56.877 58.200 -0.989 0.000 1.274 169 S CB 0.848 63.690 63.200 -0.596 0.000 1.257 169 S HN -0.024 nan 8.310 nan 0.000 0.404 170 P HA 0.127 nan 4.420 nan 0.000 0.236 170 P C 0.093 177.547 177.300 0.257 0.000 1.177 170 P CA 0.131 63.252 63.100 0.035 0.000 0.773 170 P CB -0.402 31.294 31.700 -0.005 0.000 0.878 171 F N 1.544 121.693 119.950 0.332 0.000 2.970 171 F HA -0.191 4.335 4.527 -0.001 0.000 0.251 171 F C 0.221 176.120 175.800 0.165 0.000 0.993 171 F CA 1.114 59.288 58.000 0.290 0.000 0.869 171 F CB -2.392 36.751 39.000 0.239 0.000 0.762 171 F HN 0.161 nan 8.300 nan 0.000 0.817 172 D N -1.360 119.178 120.400 0.231 0.000 2.623 172 D HA 0.198 4.838 4.640 -0.001 0.000 0.252 172 D C 0.524 176.885 176.300 0.101 0.000 1.294 172 D CA 0.439 54.521 54.000 0.137 0.000 0.824 172 D CB -0.276 40.569 40.800 0.075 0.000 1.070 172 D HN 0.245 nan 8.370 nan 0.000 0.487 173 S N -0.521 115.261 115.700 0.137 0.000 2.608 173 S HA 0.111 4.580 4.470 -0.001 0.000 0.261 173 S C 1.304 175.958 174.600 0.091 0.000 1.314 173 S CA -0.506 57.756 58.200 0.104 0.000 0.992 173 S CB 2.195 65.460 63.200 0.108 0.000 0.935 173 S HN 0.154 nan 8.310 nan 0.000 0.564 174 K N 0.065 120.508 120.400 0.072 0.000 2.063 174 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 174 K C 2.023 178.645 176.600 0.038 0.000 1.048 174 K CA 1.733 58.051 56.287 0.052 0.000 0.928 174 K CB -0.646 31.901 32.500 0.078 0.000 0.713 174 K HN 0.752 nan 8.250 nan 0.000 0.442 175 Y N 2.243 122.560 120.300 0.028 0.000 2.102 175 Y HA -0.338 4.211 4.550 -0.002 0.000 0.280 175 Y C 1.679 177.583 175.900 0.007 0.000 1.178 175 Y CA 2.332 60.467 58.100 0.058 0.000 1.146 175 Y CB -0.307 38.205 38.460 0.086 0.000 0.968 175 Y HN 0.256 nan 8.280 nan 0.000 0.504 176 D N -0.103 120.315 120.400 0.031 0.000 2.117 176 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 176 D C 2.190 178.410 176.300 -0.134 0.000 0.987 176 D CA 1.564 55.543 54.000 -0.034 0.000 0.829 176 D CB -0.277 40.643 40.800 0.200 0.000 0.961 176 D HN 0.509 nan 8.370 nan 0.000 0.460 177 R N 0.668 121.108 120.500 -0.100 0.000 2.081 177 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 177 R C 2.530 178.706 176.300 -0.207 0.000 1.131 177 R CA 0.671 56.701 56.100 -0.116 0.000 0.960 177 R CB -0.481 29.776 30.300 -0.072 0.000 0.856 177 R HN 0.071 nan 8.270 nan 0.000 0.436 178 V N 1.196 120.909 119.914 -0.335 0.000 2.307 178 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 178 V C 2.360 178.197 176.094 -0.429 0.000 1.045 178 V CA 1.505 63.516 62.300 -0.482 0.000 1.024 178 V CB -0.315 30.941 31.823 -0.944 0.000 0.651 178 V HN 0.281 nan 8.190 nan 0.000 0.449 179 M N -0.461 118.846 119.600 -0.487 0.000 2.279 179 M HA -0.114 4.365 4.480 -0.001 0.000 0.264 179 M C 2.104 178.280 176.300 -0.206 0.000 1.062 179 M CA 1.525 56.604 55.300 -0.368 0.000 1.099 179 M CB -1.185 31.147 32.600 -0.447 0.000 1.394 179 M HN 0.289 nan 8.290 nan 0.000 0.426 180 R N -0.400 119.995 120.500 -0.175 0.000 2.299 180 R HA 0.152 4.491 4.340 -0.001 0.000 0.197 180 R C 1.142 177.382 176.300 -0.099 0.000 0.971 180 R CA 0.550 56.586 56.100 -0.108 0.000 1.030 180 R CB -0.092 30.159 30.300 -0.081 0.000 0.932 180 R HN 0.563 nan 8.270 nan 0.000 0.477 181 G N 1.279 110.003 108.800 -0.127 0.000 2.147 181 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.244 181 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.244 181 G C 0.423 175.270 174.900 -0.089 0.000 1.005 181 G CA 0.484 45.521 45.100 -0.104 0.000 0.713 181 G HN 0.450 nan 8.290 nan 0.000 0.515 182 E N 0.018 120.160 120.200 -0.097 0.000 2.299 182 E HA 0.184 4.533 4.350 -0.001 0.000 0.193 182 E C 1.249 177.804 176.600 -0.075 0.000 0.998 182 E CA 1.216 57.572 56.400 -0.073 0.000 0.851 182 E CB 0.145 29.807 29.700 -0.063 0.000 0.795 182 E HN 0.913 nan 8.360 nan 0.000 0.492 183 E N -0.772 119.363 120.200 -0.108 0.000 2.425 183 E HA 0.465 4.814 4.350 -0.001 0.000 0.272 183 E C -1.117 175.392 176.600 -0.151 0.000 1.061 183 E CA -0.984 55.356 56.400 -0.100 0.000 0.877 183 E CB 1.252 30.907 29.700 -0.075 0.000 1.590 183 E HN -0.221 nan 8.360 nan 0.000 0.462 184 K N 0.297 120.630 120.400 -0.112 0.000 2.375 184 K HA 0.440 4.759 4.320 -0.001 0.000 0.249 184 K C -1.100 175.478 176.600 -0.038 0.000 0.942 184 K CA -0.726 55.495 56.287 -0.110 0.000 0.806 184 K CB 1.777 34.263 32.500 -0.024 0.000 1.227 184 K HN 0.277 nan 8.250 nan 0.000 0.430 185 F N 1.562 121.529 119.950 0.029 0.000 2.553 185 F HA -0.035 4.491 4.527 -0.002 0.000 0.356 185 F C 1.692 177.527 175.800 0.057 0.000 1.142 185 F CA -0.125 57.909 58.000 0.056 0.000 1.322 185 F CB 0.691 39.747 39.000 0.093 0.000 1.126 185 F HN 0.546 nan 8.300 nan 0.000 0.599 186 T N 0.724 115.446 114.554 0.280 0.000 2.795 186 T HA 0.065 4.414 4.350 -0.001 0.000 0.314 186 T C -1.841 172.959 174.700 0.168 0.000 1.069 186 T CA -1.366 60.836 62.100 0.170 0.000 1.071 186 T CB 0.858 69.799 68.868 0.121 0.000 0.988 186 T HN 0.296 nan 8.240 nan 0.000 0.543 187 P HA -0.081 nan 4.420 nan 0.000 0.216 187 P C 1.695 179.073 177.300 0.130 0.000 1.153 187 P CA 0.375 63.540 63.100 0.107 0.000 0.858 187 P CB -0.087 31.650 31.700 0.061 0.000 0.789 188 L N 0.209 121.503 121.223 0.120 0.000 2.017 188 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 188 L C 2.027 178.956 176.870 0.098 0.000 1.073 188 L CA 1.958 56.881 54.840 0.138 0.000 0.745 188 L CB -1.352 40.762 42.059 0.092 0.000 0.894 188 L HN -0.039 nan 8.230 nan 0.000 0.432 189 E N -0.773 119.454 120.200 0.046 0.000 2.072 189 E HA -0.275 4.074 4.350 -0.001 0.000 0.191 189 E C 2.061 178.498 176.600 -0.272 0.000 0.985 189 E CA 1.268 57.612 56.400 -0.092 0.000 0.801 189 E CB -0.111 29.558 29.700 -0.052 0.000 0.750 189 E HN 0.601 nan 8.360 nan 0.000 0.452 190 E N 0.258 120.408 120.200 -0.082 0.000 2.085 190 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 190 E C 1.778 178.454 176.600 0.126 0.000 0.994 190 E CA 0.977 57.404 56.400 0.044 0.000 0.801 190 E CB -0.128 29.720 29.700 0.247 0.000 0.743 190 E HN 0.166 nan 8.360 nan 0.000 0.453 191 F N 0.882 120.806 119.950 -0.042 0.000 2.095 191 F HA -0.028 4.498 4.527 -0.001 0.000 0.298 191 F C 2.019 177.747 175.800 -0.120 0.000 1.104 191 F CA 1.846 59.812 58.000 -0.058 0.000 1.232 191 F CB -1.026 37.949 39.000 -0.041 0.000 0.987 191 F HN 0.091 nan 8.300 nan 0.000 0.475 192 G N -1.133 107.578 108.800 -0.148 0.000 2.440 192 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.218 192 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.218 192 G C 1.670 176.323 174.900 -0.411 0.000 1.154 192 G CA 1.001 45.934 45.100 -0.277 0.000 0.767 192 G HN 0.477 nan 8.290 nan 0.000 0.552 193 Y N 2.137 122.012 120.300 -0.708 0.000 2.128 193 Y HA -0.157 4.392 4.550 -0.001 0.000 0.284 193 Y C 3.049 178.702 175.900 -0.412 0.000 1.154 193 Y CA 2.077 59.561 58.100 -1.027 0.000 1.149 193 Y CB -0.684 37.321 38.460 -0.758 0.000 0.976 193 Y HN 0.199 nan 8.280 nan 0.000 0.505 194 T N -0.182 114.211 114.554 -0.269 0.000 2.746 194 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 194 T C 2.145 176.762 174.700 -0.138 0.000 1.039 194 T CA 1.760 63.749 62.100 -0.184 0.000 1.142 194 T CB -0.819 68.088 68.868 0.065 0.000 0.866 194 T HN 0.209 nan 8.240 nan 0.000 0.444 195 V N 1.026 120.819 119.914 -0.203 0.000 2.295 195 V HA -0.145 3.975 4.120 -0.001 0.000 0.246 195 V C 1.987 177.973 176.094 -0.180 0.000 1.049 195 V CA 1.740 63.861 62.300 -0.299 0.000 1.024 195 V CB -0.745 30.640 31.823 -0.731 0.000 0.648 195 V HN 0.438 nan 8.190 nan 0.000 0.447 196 F N 1.321 121.042 119.950 -0.382 0.000 2.126 196 F HA -0.209 4.318 4.527 -0.001 0.000 0.299 196 F C 2.049 177.751 175.800 -0.162 0.000 1.096 196 F CA 2.263 60.100 58.000 -0.271 0.000 1.255 196 F CB -0.143 38.618 39.000 -0.398 0.000 0.997 196 F HN 0.269 nan 8.300 nan 0.000 0.479 197 I N -2.301 118.197 120.570 -0.120 0.000 3.251 197 I HA 0.019 4.189 4.170 -0.001 0.000 0.277 197 I C 1.603 177.662 176.117 -0.097 0.000 1.268 197 I CA 1.261 62.477 61.300 -0.141 0.000 1.449 197 I CB -0.860 37.001 38.000 -0.233 0.000 1.083 197 I HN 0.179 nan 8.210 nan 0.000 0.464 198 T N -4.176 110.374 114.554 -0.006 0.000 2.990 198 T HA 0.161 4.510 4.350 -0.001 0.000 0.250 198 T C 0.330 175.066 174.700 0.059 0.000 1.041 198 T CA -0.330 61.794 62.100 0.041 0.000 1.010 198 T CB -0.174 68.756 68.868 0.103 0.000 1.003 198 T HN 0.348 nan 8.240 nan 0.000 0.499 199 W N 3.264 124.450 121.300 -0.190 0.000 2.169 199 W HA 0.444 5.103 4.660 -0.001 0.000 0.447 199 W C 1.644 178.024 176.519 -0.230 0.000 1.829 199 W CA -0.814 56.420 57.345 -0.184 0.000 2.025 199 W CB 0.343 29.692 29.460 -0.185 0.000 1.542 199 W HN 0.066 nan 8.180 nan 0.000 0.727 200 N N -0.280 118.430 118.700 0.016 0.000 2.453 200 N HA -0.138 4.601 4.740 -0.001 0.000 0.183 200 N C 1.156 176.539 175.510 -0.211 0.000 1.041 200 N CA 1.438 54.423 53.050 -0.108 0.000 0.900 200 N CB -1.351 37.083 38.487 -0.088 0.000 0.961 200 N HN 0.335 nan 8.380 nan 0.000 0.443 201 C N 1.309 120.428 119.300 -0.302 0.000 2.403 201 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 201 C C 2.620 177.293 174.990 -0.528 0.000 1.248 201 C CA 1.042 59.768 59.018 -0.487 0.000 1.762 201 C CB -1.249 25.976 27.740 -0.860 0.000 2.014 201 C HN 0.647 nan 8.230 nan 0.000 0.486 202 R N 1.489 121.677 120.500 -0.520 0.000 2.235 202 R HA 0.030 4.369 4.340 -0.001 0.000 0.213 202 R C 1.670 177.858 176.300 -0.187 0.000 1.059 202 R CA 1.167 57.059 56.100 -0.347 0.000 0.997 202 R CB -0.541 29.619 30.300 -0.233 0.000 0.884 202 R HN 0.474 nan 8.270 nan 0.000 0.462 203 L N -0.028 121.079 121.223 -0.195 0.000 2.291 203 L HA -0.050 4.289 4.340 -0.001 0.000 0.214 203 L C 1.565 178.321 176.870 -0.190 0.000 1.120 203 L CA 0.588 55.333 54.840 -0.157 0.000 0.799 203 L CB -0.031 41.937 42.059 -0.152 0.000 0.925 203 L HN 0.333 nan 8.230 nan 0.000 0.446 204 C N -3.006 116.139 119.300 -0.258 0.000 3.294 204 C HA 0.153 4.612 4.460 -0.001 0.000 0.441 204 C C 1.702 176.489 174.990 -0.339 0.000 1.364 204 C CA -0.420 58.391 59.018 -0.344 0.000 2.059 204 C CB -0.168 27.246 27.740 -0.543 0.000 2.925 204 C HN 0.391 nan 8.230 nan 0.000 0.633 205 H N 0.302 119.332 119.070 -0.066 0.000 2.550 205 H HA 0.379 4.934 4.556 -0.001 0.000 0.304 205 H C 0.009 175.486 175.328 0.248 0.000 1.086 205 H CA 0.576 56.703 56.048 0.132 0.000 1.089 205 H CB 0.085 30.041 29.762 0.323 0.000 1.528 205 H HN 0.331 nan 8.280 nan 0.000 0.539 206 M N 0.323 119.989 119.600 0.110 0.000 2.393 206 M HA 0.134 4.613 4.480 -0.001 0.000 0.299 206 M C 1.437 177.673 176.300 -0.107 0.000 1.103 206 M CA -0.451 54.867 55.300 0.031 0.000 0.910 206 M CB 2.740 35.378 32.600 0.064 0.000 1.659 206 M HN 0.122 nan 8.290 nan 0.000 0.445 207 Q N 2.145 121.847 119.800 -0.164 0.000 2.077 207 Q HA -0.111 4.228 4.340 -0.001 0.000 0.206 207 Q C -0.101 175.857 176.000 -0.070 0.000 0.989 207 Q CA 1.845 57.539 55.803 -0.181 0.000 0.853 207 Q CB 0.461 29.156 28.738 -0.073 0.000 0.907 207 Q HN 0.533 nan 8.270 nan 0.000 0.418 208 R N -0.486 119.999 120.500 -0.024 0.000 2.720 208 R HA 0.249 4.589 4.340 -0.001 0.000 0.272 208 R C 0.876 177.175 176.300 -0.001 0.000 0.991 208 R CA -0.701 55.404 56.100 0.007 0.000 1.010 208 R CB 0.793 31.106 30.300 0.023 0.000 1.141 208 R HN -0.055 nan 8.270 nan 0.000 0.494 209 K N 1.145 121.549 120.400 0.006 0.000 2.228 209 K HA -0.078 4.241 4.320 -0.001 0.000 0.202 209 K C 0.506 177.107 176.600 0.001 0.000 1.051 209 K CA 1.187 57.473 56.287 -0.002 0.000 0.960 209 K CB 0.208 32.710 32.500 0.003 0.000 0.743 209 K HN 0.671 nan 8.250 nan 0.000 0.458 210 Q N -1.966 117.840 119.800 0.010 0.000 2.687 210 Q HA 0.462 4.801 4.340 -0.001 0.000 0.295 210 Q C -0.296 175.717 176.000 0.021 0.000 0.920 210 Q CA -0.536 55.275 55.803 0.013 0.000 0.766 210 Q CB 1.507 30.250 28.738 0.008 0.000 1.467 210 Q HN 0.066 nan 8.270 nan 0.000 0.415 211 G N -0.514 108.302 108.800 0.025 0.000 2.660 211 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.215 211 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.215 211 G C -1.196 173.728 174.900 0.041 0.000 1.345 211 G CA -0.401 44.717 45.100 0.030 0.000 0.877 211 G HN 1.032 nan 8.290 nan 0.000 0.549 212 V N 0.542 120.481 119.914 0.041 0.000 2.540 212 V HA 0.761 4.880 4.120 -0.001 0.000 0.302 212 V C 0.889 177.007 176.094 0.039 0.000 1.035 212 V CA -0.049 62.283 62.300 0.053 0.000 0.873 212 V CB 1.301 33.158 31.823 0.056 0.000 0.992 212 V HN 2.088 nan 8.190 nan 0.000 0.428 213 A N 2.434 125.276 122.820 0.038 0.000 2.354 213 A HA 0.439 4.758 4.320 -0.001 0.000 0.269 213 A C 1.029 178.622 177.584 0.014 0.000 1.109 213 A CA -0.146 51.907 52.037 0.027 0.000 0.800 213 A CB 0.450 19.459 19.000 0.015 0.000 1.045 213 A HN 1.007 nan 8.150 nan 0.000 0.489 214 E N 1.014 121.213 120.200 -0.001 0.000 2.072 214 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 214 E C 0.252 176.789 176.600 -0.106 0.000 0.985 214 E CA 0.887 57.262 56.400 -0.042 0.000 0.801 214 E CB 0.072 29.745 29.700 -0.045 0.000 0.750 214 E HN 0.632 nan 8.360 nan 0.000 0.452 215 R N 1.345 121.795 120.500 -0.083 0.000 2.585 215 R HA 0.154 4.493 4.340 -0.001 0.000 0.278 215 R C -1.215 175.162 176.300 0.128 0.000 1.663 215 R CA -0.384 55.613 56.100 -0.172 0.000 1.592 215 R CB 1.156 31.296 30.300 -0.266 0.000 1.200 215 R HN -0.030 nan 8.270 nan 0.000 0.611 216 E N 1.486 121.744 120.200 0.097 0.000 2.417 216 E HA -0.030 4.319 4.350 -0.001 0.000 0.261 216 E C 0.594 177.182 176.600 -0.021 0.000 1.000 216 E CA 0.551 56.911 56.400 -0.066 0.000 0.919 216 E CB 0.820 30.360 29.700 -0.267 0.000 0.955 216 E HN 0.496 nan 8.360 nan 0.000 0.455 217 T N 1.918 116.430 114.554 -0.070 0.000 3.145 217 T HA 0.198 4.548 4.350 -0.001 0.000 0.281 217 T C 0.082 174.845 174.700 0.105 0.000 1.003 217 T CA -0.252 61.865 62.100 0.028 0.000 0.901 217 T CB -0.640 68.333 68.868 0.175 0.000 1.112 217 T HN 0.501 nan 8.240 nan 0.000 0.535 218 F N 0.720 120.674 119.950 0.008 0.000 3.056 218 F HA -0.134 4.393 4.527 -0.000 0.000 0.301 218 F C 0.432 176.303 175.800 0.118 0.000 0.907 218 F CA 0.747 58.800 58.000 0.089 0.000 1.113 218 F CB -2.429 36.583 39.000 0.021 0.000 1.123 218 F HN 0.561 nan 8.300 nan 0.000 0.661 219 T N -0.669 113.864 114.554 -0.036 0.000 2.942 219 T HA 0.496 4.845 4.350 -0.001 0.000 0.327 219 T C 0.314 174.640 174.700 -0.624 0.000 1.360 219 T CA -0.148 61.832 62.100 -0.201 0.000 1.055 219 T CB 1.054 69.835 68.868 -0.145 0.000 1.261 219 T HN 0.162 nan 8.240 nan 0.000 0.485 220 N N 2.323 120.737 118.700 -0.477 0.000 2.270 220 N HA 0.167 4.906 4.740 -0.001 0.000 0.198 220 N C 0.616 175.913 175.510 -0.355 0.000 1.117 220 N CA -0.177 52.596 53.050 -0.463 0.000 0.845 220 N CB -0.931 37.462 38.487 -0.156 0.000 0.980 220 N HN 0.803 nan 8.380 nan 0.000 0.486 221 F N -1.309 118.658 119.950 0.027 0.000 3.006 221 F HA -0.281 4.245 4.527 -0.002 0.000 0.289 221 F C 0.332 176.111 175.800 -0.036 0.000 0.772 221 F CA 0.513 58.516 58.000 0.005 0.000 1.162 221 F CB -2.257 36.779 39.000 0.059 0.000 1.382 221 F HN 0.071 nan 8.300 nan 0.000 0.406 222 E N -0.880 119.364 120.200 0.072 0.000 2.385 222 E HA 0.393 4.742 4.350 -0.001 0.000 0.254 222 E C -0.740 175.767 176.600 -0.155 0.000 1.228 222 E CA -0.648 55.802 56.400 0.083 0.000 0.956 222 E CB 0.561 30.354 29.700 0.156 0.000 1.116 222 E HN 0.193 nan 8.360 nan 0.000 0.507 223 Y N 0.465 120.799 120.300 0.057 0.000 2.334 223 Y HA 0.281 4.830 4.550 -0.002 0.000 0.336 223 Y C -0.128 175.677 175.900 -0.158 0.000 0.960 223 Y CA -0.395 57.745 58.100 0.067 0.000 1.164 223 Y CB 0.997 39.503 38.460 0.077 0.000 1.155 223 Y HN 0.314 nan 8.280 nan 0.000 0.478 224 H N 1.801 120.997 119.070 0.210 0.000 2.717 224 H HA 0.218 4.773 4.556 -0.001 0.000 0.366 224 H C -1.052 174.427 175.328 0.252 0.000 1.132 224 H CA -0.935 55.228 56.048 0.191 0.000 1.180 224 H CB 2.337 32.179 29.762 0.134 0.000 1.678 224 H HN 0.455 nan 8.280 nan 0.000 0.537 225 N N 3.064 121.948 118.700 0.306 0.000 2.437 225 N HA 0.068 4.807 4.740 -0.001 0.000 0.243 225 N C 0.838 176.518 175.510 0.283 0.000 1.041 225 N CA -0.347 52.887 53.050 0.307 0.000 0.940 225 N CB 0.203 38.818 38.487 0.214 0.000 1.133 225 N HN 0.647 nan 8.380 nan 0.000 0.506 226 I N 0.290 121.053 120.570 0.322 0.000 3.793 226 I HA 0.383 4.553 4.170 -0.001 0.000 0.315 226 I C 0.924 177.314 176.117 0.454 0.000 1.275 226 I CA -0.182 61.309 61.300 0.319 0.000 1.214 226 I CB -0.295 37.931 38.000 0.376 0.000 1.018 226 I HN 0.499 nan 8.210 nan 0.000 0.439 227 G N 2.313 111.338 108.800 0.375 0.000 2.248 227 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.252 227 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.252 227 G C -0.192 174.938 174.900 0.383 0.000 1.085 227 G CA -0.092 45.241 45.100 0.387 0.000 0.845 227 G HN 0.404 nan 8.290 nan 0.000 0.494 228 L N 1.203 122.542 121.223 0.194 0.000 2.395 228 L HA 0.470 4.809 4.340 -0.001 0.000 0.269 228 L C -0.917 175.956 176.870 0.005 0.000 1.133 228 L CA -2.008 52.797 54.840 -0.058 0.000 0.812 228 L CB 0.806 42.657 42.059 -0.347 0.000 1.125 228 L HN 0.092 nan 8.230 nan 0.000 0.452 229 P HA 0.102 nan 4.420 nan 0.000 0.276 229 P C -0.570 176.683 177.300 -0.078 0.000 1.261 229 P CA -0.429 62.676 63.100 0.009 0.000 0.800 229 P CB 0.788 32.527 31.700 0.064 0.000 1.066 230 V N 1.769 121.660 119.914 -0.038 0.000 2.788 230 V HA -0.053 4.067 4.120 -0.001 0.000 0.307 230 V C 1.255 177.286 176.094 -0.105 0.000 1.069 230 V CA 0.340 62.605 62.300 -0.059 0.000 1.173 230 V CB -0.682 31.130 31.823 -0.018 0.000 0.925 230 V HN 0.619 nan 8.190 nan 0.000 0.492 231 N N 3.926 122.538 118.700 -0.146 0.000 2.521 231 N HA 0.079 4.818 4.740 -0.001 0.000 0.236 231 N C 1.035 176.494 175.510 -0.086 0.000 1.067 231 N CA -0.238 52.723 53.050 -0.148 0.000 0.939 231 N CB 0.909 39.273 38.487 -0.205 0.000 1.201 231 N HN 0.582 nan 8.380 nan 0.000 0.511 232 E N 1.344 121.509 120.200 -0.059 0.000 2.097 232 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 232 E C 1.491 178.063 176.600 -0.047 0.000 1.000 232 E CA 1.917 58.292 56.400 -0.041 0.000 0.804 232 E CB -0.491 29.192 29.700 -0.028 0.000 0.740 232 E HN 0.817 nan 8.360 nan 0.000 0.454 233 T N -1.213 113.309 114.554 -0.053 0.000 2.904 233 T HA 0.121 4.470 4.350 -0.001 0.000 0.267 233 T C 2.089 176.748 174.700 -0.069 0.000 1.059 233 T CA 1.212 63.277 62.100 -0.058 0.000 1.137 233 T CB -0.123 68.714 68.868 -0.050 0.000 0.879 233 T HN 0.139 nan 8.240 nan 0.000 0.467 234 A N 2.150 124.930 122.820 -0.067 0.000 1.898 234 A HA 0.045 4.364 4.320 -0.001 0.000 0.216 234 A C 2.466 180.018 177.584 -0.053 0.000 1.181 234 A CA 1.797 53.799 52.037 -0.058 0.000 0.620 234 A CB -0.718 18.239 19.000 -0.071 0.000 0.819 234 A HN 0.484 nan 8.150 nan 0.000 0.442 235 R N 0.354 120.825 120.500 -0.049 0.000 2.092 235 R HA -0.108 4.232 4.340 -0.001 0.000 0.231 235 R C 1.937 178.211 176.300 -0.043 0.000 1.119 235 R CA 2.029 58.111 56.100 -0.031 0.000 0.970 235 R CB -0.566 29.728 30.300 -0.009 0.000 0.864 235 R HN 0.667 nan 8.270 nan 0.000 0.440 236 E N -0.456 119.712 120.200 -0.054 0.000 2.051 236 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 236 E C 1.765 178.307 176.600 -0.097 0.000 0.991 236 E CA 1.354 57.715 56.400 -0.064 0.000 0.799 236 E CB -0.242 29.420 29.700 -0.063 0.000 0.748 236 E HN 0.445 nan 8.360 nan 0.000 0.449 237 A N 0.711 123.448 122.820 -0.138 0.000 1.940 237 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 237 A C 2.324 179.824 177.584 -0.140 0.000 1.176 237 A CA 2.148 54.037 52.037 -0.246 0.000 0.631 237 A CB -0.856 17.911 19.000 -0.389 0.000 0.814 237 A HN 0.454 nan 8.150 nan 0.000 0.446 238 S N -1.621 114.043 115.700 -0.060 0.000 2.447 238 S HA 0.257 4.726 4.470 -0.001 0.000 0.233 238 S C 1.642 176.214 174.600 -0.048 0.000 1.006 238 S CA 1.320 59.507 58.200 -0.022 0.000 0.957 238 S CB -0.702 62.478 63.200 -0.033 0.000 0.773 238 S HN 2.017 nan 8.310 nan 0.000 0.507 239 G N 1.018 109.781 108.800 -0.062 0.000 2.148 239 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.254 239 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.254 239 G C 0.532 175.387 174.900 -0.075 0.000 0.981 239 G CA 0.513 45.578 45.100 -0.058 0.000 0.670 239 G HN 0.551 nan 8.290 nan 0.000 0.528 240 L N 0.148 121.300 121.223 -0.118 0.000 2.291 240 L HA 0.398 4.738 4.340 -0.001 0.000 0.214 240 L C 1.669 178.491 176.870 -0.080 0.000 1.120 240 L CA 1.023 55.743 54.840 -0.201 0.000 0.799 240 L CB -0.412 41.340 42.059 -0.512 0.000 0.925 240 L HN 1.240 nan 8.230 nan 0.000 0.446 241 G N -1.781 107.006 108.800 -0.022 0.000 2.576 241 G HA2 0.016 3.976 3.960 -0.001 0.000 0.686 241 G HA3 0.016 3.976 3.960 -0.001 0.000 0.686 241 G C 0.305 175.235 174.900 0.050 0.000 1.242 241 G CA -0.426 44.685 45.100 0.019 0.000 0.819 241 G HN 0.037 nan 8.290 nan 0.000 0.655 242 A N 0.008 122.848 122.820 0.033 0.000 2.070 242 A HA 0.121 4.440 4.320 -0.001 0.000 0.220 242 A C 1.964 179.573 177.584 0.042 0.000 1.159 242 A CA 2.435 54.490 52.037 0.030 0.000 0.656 242 A CB -0.283 18.726 19.000 0.015 0.000 0.800 242 A HN 1.330 nan 8.150 nan 0.000 0.453 243 D N -1.833 118.599 120.400 0.054 0.000 2.360 243 D HA 0.004 4.643 4.640 -0.001 0.000 0.210 243 D C 0.601 176.942 176.300 0.068 0.000 1.047 243 D CA -0.188 53.841 54.000 0.048 0.000 0.854 243 D CB -0.866 39.959 40.800 0.041 0.000 0.936 243 D HN 0.490 nan 8.370 nan 0.000 0.514 244 H N 0.303 119.373 119.070 -0.001 0.000 2.928 244 H HA 0.302 4.857 4.556 -0.001 0.000 0.338 244 H C -0.798 174.517 175.328 -0.023 0.000 1.047 244 H CA 0.070 56.118 56.048 -0.001 0.000 1.435 244 H CB 0.742 30.503 29.762 -0.001 0.000 1.428 244 H HN -0.226 nan 8.280 nan 0.000 0.590 245 V N 5.460 124.979 119.914 -0.658 0.000 2.495 245 V HA 0.096 4.216 4.120 -0.001 0.000 0.298 245 V C -0.183 175.440 176.094 -0.784 0.000 1.031 245 V CA -0.956 60.994 62.300 -0.584 0.000 0.871 245 V CB 1.687 33.171 31.823 -0.565 0.000 0.988 245 V HN 0.840 nan 8.190 nan 0.000 0.432 246 D N 2.852 123.028 120.400 -0.373 0.000 2.374 246 D HA 0.117 4.756 4.640 -0.001 0.000 0.240 246 D C 0.910 177.119 176.300 -0.153 0.000 1.229 246 D CA -0.017 53.921 54.000 -0.104 0.000 0.895 246 D CB 0.423 41.311 40.800 0.146 0.000 1.046 246 D HN 0.563 nan 8.370 nan 0.000 0.498 247 H N 3.223 122.229 119.070 -0.108 0.000 2.553 247 H HA 0.114 4.669 4.556 -0.001 0.000 0.269 247 H C 1.600 176.739 175.328 -0.315 0.000 1.011 247 H CA 0.562 56.516 56.048 -0.157 0.000 1.150 247 H CB 0.260 29.938 29.762 -0.140 0.000 1.339 247 H HN 0.697 nan 8.280 nan 0.000 0.604 248 G N 1.425 109.968 108.800 -0.427 0.000 2.611 248 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.301 248 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.301 248 G C 1.089 175.742 174.900 -0.410 0.000 1.233 248 G CA 0.464 44.976 45.100 -0.980 0.000 0.993 248 G HN 0.378 nan 8.290 nan 0.000 0.553 249 L N 0.024 121.026 121.223 -0.367 0.000 2.129 249 L HA 0.046 4.385 4.340 -0.001 0.000 0.212 249 L C 2.648 179.348 176.870 -0.282 0.000 1.087 249 L CA 2.978 57.635 54.840 -0.306 0.000 0.757 249 L CB -0.688 41.152 42.059 -0.365 0.000 0.896 249 L HN 0.802 nan 8.230 nan 0.000 0.434 250 L N -0.126 120.969 121.223 -0.214 0.000 2.265 250 L HA -0.066 4.273 4.340 -0.001 0.000 0.215 250 L C 2.313 179.073 176.870 -0.183 0.000 1.117 250 L CA 1.796 56.522 54.840 -0.191 0.000 0.782 250 L CB -0.942 41.025 42.059 -0.153 0.000 0.914 250 L HN 0.290 nan 8.230 nan 0.000 0.441 251 A N -0.558 122.175 122.820 -0.144 0.000 2.168 251 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 251 A C 1.541 179.038 177.584 -0.145 0.000 1.152 251 A CA 0.111 52.080 52.037 -0.113 0.000 0.716 251 A CB -0.654 18.316 19.000 -0.050 0.000 0.794 251 A HN 0.447 nan 8.150 nan 0.000 0.465 252 R N 0.960 121.334 120.500 -0.209 0.000 2.449 252 R HA 0.132 4.471 4.340 -0.001 0.000 0.296 252 R C -2.757 173.411 176.300 -0.220 0.000 1.047 252 R CA -1.402 54.546 56.100 -0.254 0.000 1.018 252 R CB 0.109 30.154 30.300 -0.425 0.000 0.962 252 R HN 0.027 nan 8.270 nan 0.000 0.428 253 P HA 0.015 nan 4.420 nan 0.000 0.264 253 P C 0.242 177.454 177.300 -0.146 0.000 1.193 253 P CA 1.088 64.109 63.100 -0.132 0.000 0.763 253 P CB 0.790 32.433 31.700 -0.096 0.000 0.810 254 G N 2.887 111.617 108.800 -0.116 0.000 2.217 254 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.246 254 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.246 254 G C 0.134 174.967 174.900 -0.112 0.000 0.990 254 G CA -0.512 44.532 45.100 -0.093 0.000 0.627 254 G HN 0.463 nan 8.290 nan 0.000 0.522 255 I N 1.577 122.037 120.570 -0.184 0.000 2.352 255 I HA 0.361 4.531 4.170 -0.001 0.000 0.290 255 I C 0.724 176.755 176.117 -0.143 0.000 1.036 255 I CA -0.070 61.103 61.300 -0.212 0.000 1.336 255 I CB 1.330 39.111 38.000 -0.365 0.000 1.407 255 I HN 0.077 nan 8.210 nan 0.000 0.497 256 E N 2.384 122.533 120.200 -0.086 0.000 2.514 256 E HA 0.027 4.376 4.350 -0.001 0.000 0.215 256 E C 0.002 176.572 176.600 -0.051 0.000 0.946 256 E CA -0.019 56.340 56.400 -0.069 0.000 1.038 256 E CB 0.423 30.098 29.700 -0.042 0.000 1.069 256 E HN 0.546 nan 8.360 nan 0.000 0.503 257 D N 3.136 123.521 120.400 -0.026 0.000 2.363 257 D HA 0.007 4.646 4.640 -0.001 0.000 0.263 257 D C -1.430 174.860 176.300 -0.016 0.000 1.258 257 D CA -1.855 52.148 54.000 0.006 0.000 0.907 257 D CB 1.272 42.116 40.800 0.073 0.000 1.107 257 D HN -0.146 nan 8.370 nan 0.000 0.495 258 P HA -0.123 nan 4.420 nan 0.000 0.221 258 P C 0.936 178.239 177.300 0.005 0.000 1.145 258 P CA 0.759 63.847 63.100 -0.020 0.000 0.795 258 P CB 0.069 31.761 31.700 -0.013 0.000 0.775 259 A N -0.133 122.698 122.820 0.018 0.000 2.125 259 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 259 A C 2.089 179.692 177.584 0.033 0.000 1.156 259 A CA 1.211 53.267 52.037 0.031 0.000 0.671 259 A CB -0.772 18.250 19.000 0.036 0.000 0.794 259 A HN 0.095 nan 8.150 nan 0.000 0.459 260 Q N -0.047 119.762 119.800 0.016 0.000 2.424 260 Q HA 0.089 4.428 4.340 -0.001 0.000 0.204 260 Q C 0.837 176.814 176.000 -0.037 0.000 0.933 260 Q CA 0.300 56.097 55.803 -0.010 0.000 0.929 260 Q CB -0.511 28.188 28.738 -0.065 0.000 1.037 260 Q HN 0.496 nan 8.270 nan 0.000 0.511 261 S N -0.009 115.688 115.700 -0.005 0.000 2.544 261 S HA 0.256 4.725 4.470 -0.001 0.000 0.290 261 S C 1.161 175.775 174.600 0.023 0.000 1.276 261 S CA 0.996 59.225 58.200 0.049 0.000 1.075 261 S CB -0.060 63.227 63.200 0.146 0.000 0.849 261 S HN 0.642 nan 8.310 nan 0.000 0.494 262 G N 4.638 113.402 108.800 -0.059 0.000 2.176 262 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.253 262 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.253 262 G C 0.050 174.918 174.900 -0.054 0.000 0.979 262 G CA 0.086 45.165 45.100 -0.035 0.000 0.641 262 G HN 0.751 nan 8.290 nan 0.000 0.530 263 R N -0.538 119.865 120.500 -0.162 0.000 2.349 263 R HA 0.657 4.997 4.340 -0.001 0.000 0.299 263 R C -0.617 175.589 176.300 -0.157 0.000 1.027 263 R CA -0.244 55.860 56.100 0.006 0.000 0.958 263 R CB 0.594 30.958 30.300 0.107 0.000 1.047 263 R HN 0.120 nan 8.270 nan 0.000 0.468 264 F N 0.742 120.882 119.950 0.317 0.000 2.579 264 F HA 0.343 4.869 4.527 -0.001 0.000 0.324 264 F C 0.559 176.486 175.800 0.211 0.000 1.058 264 F CA -1.067 57.163 58.000 0.383 0.000 0.944 264 F CB 1.288 40.480 39.000 0.319 0.000 1.245 264 F HN 0.234 nan 8.300 nan 0.000 0.477 265 K N 1.345 121.882 120.400 0.227 0.000 2.448 265 K HA 0.269 4.589 4.320 -0.001 0.000 0.278 265 K C -0.848 175.786 176.600 0.055 0.000 1.009 265 K CA -0.243 55.794 56.287 -0.417 0.000 0.995 265 K CB 0.573 32.952 32.500 -0.202 0.000 0.917 265 K HN 0.487 nan 8.250 nan 0.000 0.481 266 V N 8.056 127.956 119.914 -0.023 0.000 2.450 266 V HA 0.067 4.186 4.120 -0.001 0.000 0.281 266 V C -1.736 174.430 176.094 0.120 0.000 1.019 266 V CA -1.136 61.214 62.300 0.083 0.000 1.062 266 V CB 0.232 32.013 31.823 -0.071 0.000 0.979 266 V HN 0.869 nan 8.190 nan 0.000 0.477 267 P HA 0.109 nan 4.420 nan 0.000 0.275 267 P C -0.119 177.319 177.300 0.231 0.000 1.228 267 P CA -0.170 63.025 63.100 0.158 0.000 0.786 267 P CB 0.857 32.673 31.700 0.192 0.000 0.927 268 S N 1.746 117.551 115.700 0.176 0.000 2.537 268 S HA 0.061 4.530 4.470 -0.001 0.000 0.286 268 S C 1.278 175.974 174.600 0.161 0.000 1.299 268 S CA -0.443 57.872 58.200 0.191 0.000 1.067 268 S CB -0.626 62.680 63.200 0.175 0.000 0.864 268 S HN 0.316 nan 8.310 nan 0.000 0.494 269 L N 4.257 125.567 121.223 0.144 0.000 2.599 269 L HA 0.168 4.507 4.340 -0.001 0.000 0.230 269 L C 1.334 178.107 176.870 -0.162 0.000 1.141 269 L CA 0.124 54.939 54.840 -0.042 0.000 0.877 269 L CB -0.331 41.609 42.059 -0.199 0.000 1.009 269 L HN 0.549 nan 8.230 nan 0.000 0.447 270 R N 1.335 121.767 120.500 -0.114 0.000 2.537 270 R HA 0.031 4.370 4.340 -0.001 0.000 0.280 270 R C 0.543 176.812 176.300 -0.052 0.000 1.058 270 R CA -0.112 55.869 56.100 -0.199 0.000 1.057 270 R CB 0.195 30.240 30.300 -0.426 0.000 0.973 270 R HN 0.196 nan 8.270 nan 0.000 0.438 271 N N -0.041 118.630 118.700 -0.049 0.000 2.815 271 N HA -0.215 4.525 4.740 -0.001 0.000 0.247 271 N C 0.996 176.510 175.510 0.007 0.000 1.030 271 N CA 1.004 54.060 53.050 0.011 0.000 0.881 271 N CB -1.076 37.455 38.487 0.074 0.000 1.134 271 N HN 0.459 nan 8.380 nan 0.000 0.582 272 V N 0.695 120.602 119.914 -0.012 0.000 2.380 272 V HA -0.261 3.858 4.120 -0.001 0.000 0.251 272 V C 2.342 178.529 176.094 0.155 0.000 1.063 272 V CA 2.793 65.149 62.300 0.093 0.000 1.055 272 V CB -0.564 31.255 31.823 -0.006 0.000 0.657 272 V HN 0.544 nan 8.190 nan 0.000 0.455 273 A N -0.307 122.527 122.820 0.022 0.000 2.019 273 A HA -0.098 4.221 4.320 -0.001 0.000 0.219 273 A C 2.056 179.693 177.584 0.089 0.000 1.164 273 A CA 2.093 54.158 52.037 0.046 0.000 0.644 273 A CB -0.529 18.453 19.000 -0.030 0.000 0.805 273 A HN 1.232 nan 8.150 nan 0.000 0.449 274 V N -3.238 116.700 119.914 0.039 0.000 3.376 274 V HA 0.213 4.332 4.120 -0.001 0.000 0.313 274 V C 0.957 177.019 176.094 -0.052 0.000 1.393 274 V CA 1.065 63.353 62.300 -0.020 0.000 1.125 274 V CB -0.639 31.128 31.823 -0.092 0.000 1.037 274 V HN 0.546 nan 8.190 nan 0.000 0.440 275 T N -2.368 112.188 114.554 0.003 0.000 3.266 275 T HA 0.462 4.811 4.350 -0.001 0.000 0.278 275 T C 0.908 175.457 174.700 -0.252 0.000 1.010 275 T CA 0.361 62.427 62.100 -0.058 0.000 0.909 275 T CB -0.101 68.782 68.868 0.025 0.000 1.122 275 T HN 0.691 nan 8.240 nan 0.000 0.536 276 G N 3.170 111.713 108.800 -0.428 0.000 2.614 276 G HA2 0.470 4.430 3.960 -0.001 0.000 0.239 276 G HA3 0.470 4.430 3.960 -0.001 0.000 0.239 276 G C -2.122 172.505 174.900 -0.455 0.000 1.240 276 G CA -0.941 43.585 45.100 -0.957 0.000 0.842 276 G HN 0.320 nan 8.290 nan 0.000 0.584 277 P HA 0.290 nan 4.420 nan 0.000 0.279 277 P C -1.213 175.724 177.300 -0.605 0.000 1.282 277 P CA -0.331 62.467 63.100 -0.503 0.000 0.788 277 P CB 0.839 32.426 31.700 -0.189 0.000 1.139 278 Y N -1.531 118.787 120.300 0.030 0.000 2.549 278 Y HA 0.532 5.082 4.550 -0.001 0.000 0.339 278 Y C 0.853 176.681 175.900 -0.119 0.000 1.053 278 Y CA -0.672 57.460 58.100 0.054 0.000 1.105 278 Y CB 0.998 39.551 38.460 0.155 0.000 1.258 278 Y HN 0.237 nan 8.280 nan 0.000 0.478 279 M N 0.313 119.968 119.600 0.092 0.000 7.319 279 M HA -0.246 4.233 4.480 -0.001 0.000 0.157 279 M C 1.062 176.905 176.300 -0.762 0.000 0.480 279 M CA 0.714 55.836 55.300 -0.298 0.000 1.311 279 M CB -0.957 31.303 32.600 -0.566 0.000 0.421 279 M HN 1.096 nan 8.290 nan 0.000 0.191 280 H N 0.985 119.255 119.070 -1.333 0.000 2.518 280 H HA -0.018 4.538 4.556 -0.001 0.000 0.289 280 H C 0.909 175.577 175.328 -1.100 0.000 1.051 280 H CA 1.841 56.630 56.048 -2.098 0.000 1.280 280 H CB -0.139 28.376 29.762 -2.078 0.000 1.380 280 H HN 0.722 nan 8.280 nan 0.000 0.566 281 N N -0.542 117.523 118.700 -1.059 0.000 2.177 281 N HA 0.124 4.863 4.740 -0.001 0.000 0.218 281 N C 1.215 176.459 175.510 -0.444 0.000 1.182 281 N CA 0.246 52.942 53.050 -0.591 0.000 0.882 281 N CB 0.407 38.557 38.487 -0.563 0.000 1.052 281 N HN 0.418 nan 8.380 nan 0.000 0.519 282 G N 0.057 108.591 108.800 -0.443 0.000 2.160 282 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.251 282 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.251 282 G C 0.681 175.402 174.900 -0.298 0.000 1.008 282 G CA 0.446 45.376 45.100 -0.283 0.000 0.724 282 G HN 0.405 nan 8.290 nan 0.000 0.514 283 V N -1.014 118.605 119.914 -0.492 0.000 2.515 283 V HA 0.278 4.398 4.120 -0.001 0.000 0.250 283 V C 0.920 176.795 176.094 -0.364 0.000 1.058 283 V CA 1.622 63.594 62.300 -0.546 0.000 1.064 283 V CB -0.331 30.974 31.823 -0.863 0.000 0.675 283 V HN 0.336 nan 8.190 nan 0.000 0.461 284 F N -0.420 119.518 119.950 -0.020 0.000 2.458 284 F HA 0.474 5.000 4.527 -0.001 0.000 0.336 284 F C 1.271 177.147 175.800 0.127 0.000 1.114 284 F CA -0.781 57.272 58.000 0.089 0.000 0.987 284 F CB 1.202 40.291 39.000 0.150 0.000 1.130 284 F HN -0.313 nan 8.300 nan 0.000 0.458 285 T N 0.012 114.750 114.554 0.307 0.000 2.896 285 T HA -0.025 4.324 4.350 -0.001 0.000 0.263 285 T C -0.012 174.869 174.700 0.301 0.000 1.050 285 T CA 1.088 63.301 62.100 0.189 0.000 1.140 285 T CB -0.166 68.774 68.868 0.120 0.000 0.877 285 T HN 0.369 nan 8.240 nan 0.000 0.457 286 D N 0.480 121.082 120.400 0.336 0.000 2.185 286 D HA 0.313 4.952 4.640 -0.001 0.000 0.247 286 D C 0.764 177.184 176.300 0.201 0.000 1.027 286 D CA -0.606 53.556 54.000 0.271 0.000 0.861 286 D CB 1.784 42.660 40.800 0.126 0.000 1.202 286 D HN -0.106 nan 8.370 nan 0.000 0.453 287 L N 2.928 124.182 121.223 0.053 0.000 2.042 287 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 287 L C 2.135 178.888 176.870 -0.194 0.000 1.076 287 L CA 1.814 56.426 54.840 -0.380 0.000 0.749 287 L CB -0.296 41.583 42.059 -0.299 0.000 0.893 287 L HN 0.417 nan 8.230 nan 0.000 0.432 288 R N -1.217 119.236 120.500 -0.078 0.000 2.103 288 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 288 R C 2.006 178.287 176.300 -0.031 0.000 1.142 288 R CA 2.222 58.294 56.100 -0.047 0.000 0.960 288 R CB -0.417 29.872 30.300 -0.018 0.000 0.858 288 R HN 0.477 nan 8.270 nan 0.000 0.439 289 T N 0.241 114.781 114.554 -0.024 0.000 2.777 289 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 289 T C 1.795 176.363 174.700 -0.220 0.000 1.040 289 T CA 1.174 63.244 62.100 -0.050 0.000 1.141 289 T CB -0.264 68.577 68.868 -0.046 0.000 0.868 289 T HN 0.442 nan 8.240 nan 0.000 0.444 290 A N 1.350 124.069 122.820 -0.169 0.000 1.908 290 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 290 A C 2.265 179.872 177.584 0.038 0.000 1.181 290 A CA 1.393 53.381 52.037 -0.083 0.000 0.627 290 A CB -0.825 18.153 19.000 -0.036 0.000 0.818 290 A HN 0.542 nan 8.150 nan 0.000 0.445 291 I N -0.611 119.985 120.570 0.043 0.000 2.252 291 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 291 I C 2.257 178.464 176.117 0.151 0.000 1.102 291 I CA 0.952 62.344 61.300 0.154 0.000 1.385 291 I CB -0.318 37.693 38.000 0.019 0.000 1.064 291 I HN 0.252 nan 8.210 nan 0.000 0.414 292 L N -0.318 120.942 121.223 0.061 0.000 2.201 292 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 292 L C 2.504 179.361 176.870 -0.023 0.000 1.105 292 L CA 1.039 55.938 54.840 0.098 0.000 0.775 292 L CB -0.579 41.598 42.059 0.196 0.000 0.913 292 L HN 0.195 nan 8.230 nan 0.000 0.440 293 F N 0.388 120.002 119.950 -0.561 0.000 2.087 293 F HA -0.332 4.194 4.527 -0.002 0.000 0.299 293 F C 2.242 177.617 175.800 -0.707 0.000 1.100 293 F CA 1.654 58.907 58.000 -1.246 0.000 1.226 293 F CB -0.555 37.702 39.000 -1.238 0.000 0.983 293 F HN 0.006 nan 8.300 nan 0.000 0.479 294 Y N 0.215 120.372 120.300 -0.238 0.000 2.256 294 Y HA -0.257 4.292 4.550 -0.001 0.000 0.288 294 Y C 2.231 178.059 175.900 -0.119 0.000 1.155 294 Y CA 1.417 59.444 58.100 -0.122 0.000 1.203 294 Y CB -1.050 37.436 38.460 0.043 0.000 0.980 294 Y HN 0.089 nan 8.280 nan 0.000 0.530 295 N N 0.694 119.392 118.700 -0.003 0.000 2.443 295 N HA -0.148 4.591 4.740 -0.001 0.000 0.184 295 N C 1.712 177.164 175.510 -0.098 0.000 1.037 295 N CA 1.143 54.202 53.050 0.015 0.000 0.896 295 N CB -0.310 38.216 38.487 0.065 0.000 0.959 295 N HN 0.570 nan 8.380 nan 0.000 0.442 296 K N -0.178 119.995 120.400 -0.379 0.000 2.209 296 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 296 K C 0.858 177.163 176.600 -0.492 0.000 1.048 296 K CA 1.183 57.177 56.287 -0.489 0.000 0.940 296 K CB -0.341 31.590 32.500 -0.948 0.000 0.729 296 K HN 0.236 nan 8.250 nan 0.000 0.451 297 Y N 1.408 121.591 120.300 -0.196 0.000 2.511 297 Y HA 0.014 4.564 4.550 -0.000 0.000 0.279 297 Y C 2.089 177.966 175.900 -0.039 0.000 1.157 297 Y CA 0.933 58.970 58.100 -0.105 0.000 1.300 297 Y CB 0.658 39.060 38.460 -0.095 0.000 1.052 297 Y HN 0.418 nan 8.280 nan 0.000 0.529 298 T N -6.021 108.583 114.554 0.084 0.000 3.105 298 T HA 0.141 4.491 4.350 -0.001 0.000 0.257 298 T C 0.729 175.462 174.700 0.056 0.000 0.949 298 T CA 0.042 62.190 62.100 0.081 0.000 0.959 298 T CB -0.328 68.606 68.868 0.110 0.000 1.205 298 T HN -0.012 nan 8.240 nan 0.000 0.496 299 S N 0.373 116.102 115.700 0.048 0.000 2.601 299 S HA 0.478 4.947 4.470 -0.001 0.000 0.271 299 S C 0.815 175.434 174.600 0.031 0.000 1.305 299 S CA -0.644 57.584 58.200 0.048 0.000 1.022 299 S CB 1.214 64.447 63.200 0.055 0.000 0.940 299 S HN 0.406 nan 8.310 nan 0.000 0.525 300 R N 1.052 121.570 120.500 0.031 0.000 2.282 300 R HA 0.224 4.563 4.340 -0.001 0.000 0.195 300 R C 0.352 176.664 176.300 0.020 0.000 0.909 300 R CA 0.003 56.116 56.100 0.022 0.000 1.039 300 R CB 0.226 30.538 30.300 0.020 0.000 1.015 300 R HN 0.551 nan 8.270 nan 0.000 0.513 301 R N 1.061 121.576 120.500 0.025 0.000 2.623 301 R HA 0.013 4.352 4.340 -0.001 0.000 0.271 301 R C -1.763 174.546 176.300 0.014 0.000 1.043 301 R CA -1.215 54.897 56.100 0.019 0.000 1.083 301 R CB 0.185 30.499 30.300 0.023 0.000 0.974 301 R HN -0.067 nan 8.270 nan 0.000 0.436 302 P HA -0.223 nan 4.420 nan 0.000 0.218 302 P C 0.685 177.976 177.300 -0.014 0.000 1.149 302 P CA 1.223 64.320 63.100 -0.005 0.000 0.817 302 P CB 0.059 31.752 31.700 -0.012 0.000 0.785 303 E N 0.105 120.297 120.200 -0.012 0.000 2.338 303 E HA -0.108 4.241 4.350 -0.001 0.000 0.197 303 E C 1.641 178.236 176.600 -0.009 0.000 1.007 303 E CA 1.000 57.383 56.400 -0.029 0.000 0.849 303 E CB -0.742 28.945 29.700 -0.021 0.000 0.774 303 E HN 0.137 nan 8.360 nan 0.000 0.506 304 A N 1.318 124.163 122.820 0.042 0.000 2.167 304 A HA -0.029 4.291 4.320 -0.001 0.000 0.214 304 A C 1.778 179.499 177.584 0.228 0.000 1.151 304 A CA 0.675 52.789 52.037 0.128 0.000 0.735 304 A CB -0.103 18.948 19.000 0.085 0.000 0.802 304 A HN 0.127 nan 8.150 nan 0.000 0.467 305 K N -0.593 119.855 120.400 0.081 0.000 2.393 305 K HA 0.236 4.555 4.320 -0.001 0.000 0.193 305 K C -0.364 176.121 176.600 -0.192 0.000 1.026 305 K CA 0.144 56.480 56.287 0.083 0.000 1.064 305 K CB 0.468 32.980 32.500 0.019 0.000 0.833 305 K HN 0.278 nan 8.250 nan 0.000 0.521 306 I N 1.835 122.173 120.570 -0.387 0.000 2.378 306 I HA 0.100 4.269 4.170 -0.001 0.000 0.291 306 I C -0.313 175.119 176.117 -1.142 0.000 0.992 306 I CA -1.090 59.850 61.300 -0.600 0.000 1.154 306 I CB 1.177 38.989 38.000 -0.312 0.000 1.315 306 I HN 0.030 nan 8.210 nan 0.000 0.448 307 N N 9.674 127.539 118.700 -1.392 0.000 2.416 307 N HA 0.131 4.870 4.740 -0.001 0.000 0.265 307 N C -1.645 173.494 175.510 -0.619 0.000 1.195 307 N CA -1.554 50.632 53.050 -1.440 0.000 0.943 307 N CB 1.190 39.209 38.487 -0.781 0.000 1.115 307 N HN 0.322 nan 8.380 nan 0.000 0.481 308 P HA -0.060 nan 4.420 nan 0.000 0.229 308 P C 0.218 177.436 177.300 -0.137 0.000 1.160 308 P CA 1.003 63.971 63.100 -0.220 0.000 0.777 308 P CB 0.445 32.066 31.700 -0.132 0.000 0.814 309 E N -0.181 119.951 120.200 -0.114 0.000 2.274 309 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 309 E C 1.609 178.183 176.600 -0.042 0.000 0.996 309 E CA 1.659 58.038 56.400 -0.034 0.000 0.840 309 E CB -0.264 29.463 29.700 0.045 0.000 0.772 309 E HN 0.409 nan 8.360 nan 0.000 0.491 310 T N -4.353 110.151 114.554 -0.083 0.000 2.959 310 T HA 0.291 4.640 4.350 -0.001 0.000 0.254 310 T C 1.607 176.253 174.700 -0.089 0.000 1.003 310 T CA 0.314 62.374 62.100 -0.066 0.000 0.950 310 T CB 0.821 69.657 68.868 -0.053 0.000 1.090 310 T HN 0.198 nan 8.240 nan 0.000 0.503 311 G N 1.546 110.266 108.800 -0.134 0.000 2.155 311 G HA2 0.000 3.959 3.960 -0.001 0.000 0.257 311 G HA3 0.000 3.959 3.960 -0.001 0.000 0.257 311 G C 0.280 175.099 174.900 -0.135 0.000 0.983 311 G CA 0.183 45.204 45.100 -0.132 0.000 0.676 311 G HN 1.249 nan 8.290 nan 0.000 0.528 312 A N -0.449 122.281 122.820 -0.150 0.000 2.344 312 A HA 0.968 5.287 4.320 -0.001 0.000 0.307 312 A C -2.479 174.997 177.584 -0.178 0.000 1.151 312 A CA -1.557 50.405 52.037 -0.124 0.000 0.842 312 A CB 1.240 20.199 19.000 -0.069 0.000 1.350 312 A HN 0.086 nan 8.150 nan 0.000 0.459 313 P HA 0.069 nan 4.420 nan 0.000 0.269 313 P C -0.076 177.200 177.300 -0.039 0.000 1.215 313 P CA -0.050 62.986 63.100 -0.107 0.000 0.780 313 P CB 0.280 31.973 31.700 -0.012 0.000 0.898 314 W N 2.243 123.583 121.300 0.066 0.000 2.305 314 W HA -0.044 4.616 4.660 -0.000 0.000 0.308 314 W C 1.232 177.834 176.519 0.138 0.000 1.226 314 W CA 2.034 59.472 57.345 0.155 0.000 1.253 314 W CB -0.649 28.949 29.460 0.230 0.000 1.146 314 W HN 0.638 nan 8.180 nan 0.000 0.507 315 G N -0.312 108.676 108.800 0.313 0.000 2.484 315 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.685 315 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.685 315 G C -1.354 173.656 174.900 0.182 0.000 1.294 315 G CA -0.997 44.220 45.100 0.195 0.000 0.879 315 G HN -0.033 nan 8.290 nan 0.000 0.646 316 E N 0.891 121.163 120.200 0.121 0.000 2.384 316 E HA 0.505 4.854 4.350 -0.001 0.000 0.266 316 E C -1.837 174.833 176.600 0.116 0.000 1.012 316 E CA -0.961 55.502 56.400 0.106 0.000 0.901 316 E CB 0.501 30.245 29.700 0.073 0.000 0.967 316 E HN 0.348 nan 8.360 nan 0.000 0.435 317 P HA -0.061 nan 4.420 nan 0.000 0.264 317 P C 0.049 177.405 177.300 0.093 0.000 1.183 317 P CA 0.285 63.468 63.100 0.139 0.000 0.763 317 P CB 0.654 32.451 31.700 0.163 0.000 0.807 318 E N 2.229 122.477 120.200 0.079 0.000 2.097 318 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 318 E C -0.251 176.362 176.600 0.020 0.000 1.000 318 E CA 1.077 57.502 56.400 0.041 0.000 0.804 318 E CB 0.157 29.888 29.700 0.050 0.000 0.740 318 E HN 0.166 nan 8.360 nan 0.000 0.454 319 V N 0.984 120.935 119.914 0.061 0.000 2.325 319 V HA 0.357 4.476 4.120 -0.001 0.000 0.280 319 V C 0.159 176.308 176.094 0.092 0.000 1.016 319 V CA 0.052 62.383 62.300 0.051 0.000 0.818 319 V CB 1.224 33.073 31.823 0.042 0.000 1.019 319 V HN 0.252 nan 8.190 nan 0.000 0.434 320 A N 5.592 128.459 122.820 0.079 0.000 2.327 320 A HA 0.279 4.598 4.320 -0.001 0.000 0.228 320 A C 0.918 178.555 177.584 0.089 0.000 1.275 320 A CA -0.061 52.033 52.037 0.094 0.000 0.875 320 A CB -0.184 18.865 19.000 0.081 0.000 0.925 320 A HN 0.789 nan 8.150 nan 0.000 0.493 321 R N -1.732 118.818 120.500 0.084 0.000 2.919 321 R HA 0.470 4.809 4.340 -0.001 0.000 0.260 321 R C -0.646 175.703 176.300 0.081 0.000 1.067 321 R CA -0.626 55.520 56.100 0.076 0.000 1.003 321 R CB 0.336 30.673 30.300 0.062 0.000 1.192 321 R HN 0.021 nan 8.270 nan 0.000 0.488 322 N N -0.668 118.074 118.700 0.069 0.000 2.741 322 N HA -0.158 4.581 4.740 -0.001 0.000 0.250 322 N C -0.748 174.814 175.510 0.087 0.000 1.115 322 N CA 0.647 53.738 53.050 0.069 0.000 0.724 322 N CB -1.228 37.298 38.487 0.065 0.000 1.090 322 N HN 0.417 nan 8.380 nan 0.000 0.558 323 L N 0.676 121.952 121.223 0.088 0.000 2.467 323 L HA 0.116 4.455 4.340 -0.001 0.000 0.270 323 L C 1.107 178.011 176.870 0.057 0.000 1.205 323 L CA 0.451 55.343 54.840 0.086 0.000 0.828 323 L CB 0.579 42.685 42.059 0.079 0.000 1.101 323 L HN 0.036 nan 8.230 nan 0.000 0.479 324 S N 3.230 118.964 115.700 0.057 0.000 4.120 324 S HA 0.216 4.685 4.470 -0.001 0.000 0.196 324 S C 1.504 176.070 174.600 -0.057 0.000 1.447 324 S CA -0.293 57.950 58.200 0.072 0.000 0.939 324 S CB -0.429 62.895 63.200 0.208 0.000 1.496 324 S HN 0.441 nan 8.310 nan 0.000 0.460 325 L N 0.919 122.106 121.223 -0.060 0.000 2.156 325 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 325 L C 2.710 179.541 176.870 -0.065 0.000 1.095 325 L CA 0.924 55.704 54.840 -0.100 0.000 0.770 325 L CB -0.618 41.422 42.059 -0.031 0.000 0.914 325 L HN 0.579 nan 8.230 nan 0.000 0.439 326 A N 0.471 123.273 122.820 -0.030 0.000 1.908 326 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 326 A C 2.134 179.690 177.584 -0.046 0.000 1.181 326 A CA 2.028 54.049 52.037 -0.026 0.000 0.627 326 A CB -0.340 18.656 19.000 -0.008 0.000 0.818 326 A HN 0.380 nan 8.150 nan 0.000 0.445 327 E N -0.311 119.856 120.200 -0.056 0.000 2.122 327 E HA 0.073 4.422 4.350 -0.001 0.000 0.190 327 E C 1.910 178.455 176.600 -0.092 0.000 0.977 327 E CA 0.634 56.986 56.400 -0.081 0.000 0.820 327 E CB -0.207 29.428 29.700 -0.109 0.000 0.770 327 E HN 0.605 nan 8.360 nan 0.000 0.462 328 L N 0.396 121.540 121.223 -0.132 0.000 2.179 328 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 328 L C 0.805 177.642 176.870 -0.055 0.000 1.096 328 L CA 0.720 55.464 54.840 -0.161 0.000 0.779 328 L CB -0.088 41.629 42.059 -0.569 0.000 0.922 328 L HN 0.033 nan 8.230 nan 0.000 0.443 329 Q N 0.217 119.986 119.800 -0.052 0.000 3.027 329 Q HA 0.039 4.378 4.340 -0.001 0.000 0.260 329 Q C 1.217 177.211 176.000 -0.010 0.000 1.379 329 Q CA -0.051 55.763 55.803 0.018 0.000 1.038 329 Q CB 0.456 29.209 28.738 0.025 0.000 1.578 329 Q HN 0.333 nan 8.270 nan 0.000 0.571 330 S N -0.257 115.436 115.700 -0.012 0.000 2.470 330 S HA 0.061 4.531 4.470 -0.001 0.000 0.225 330 S C 1.530 176.073 174.600 -0.095 0.000 1.006 330 S CA 0.514 58.672 58.200 -0.070 0.000 0.934 330 S CB 0.148 63.304 63.200 -0.075 0.000 0.778 330 S HN 0.755 nan 8.310 nan 0.000 0.517 331 G N 0.602 109.372 108.800 -0.050 0.000 2.176 331 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.253 331 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.253 331 G C -0.155 174.699 174.900 -0.077 0.000 0.979 331 G CA 0.382 45.449 45.100 -0.056 0.000 0.641 331 G HN 0.571 nan 8.290 nan 0.000 0.530 332 L N 0.296 121.458 121.223 -0.101 0.000 2.385 332 L HA 0.660 4.999 4.340 -0.001 0.000 0.273 332 L C 0.303 177.263 176.870 0.149 0.000 0.990 332 L CA -0.822 53.951 54.840 -0.112 0.000 0.821 332 L CB 2.053 43.768 42.059 -0.572 0.000 1.279 332 L HN 0.219 nan 8.230 nan 0.000 0.412 333 M N 3.852 123.588 119.600 0.226 0.000 2.188 333 M HA 0.408 4.887 4.480 -0.001 0.000 0.357 333 M C -0.887 175.640 176.300 0.379 0.000 1.204 333 M CA -0.649 54.809 55.300 0.265 0.000 1.095 333 M CB 1.085 33.777 32.600 0.153 0.000 1.604 333 M HN 0.509 nan 8.290 nan 0.000 0.464 334 L N 5.982 127.334 121.223 0.216 0.000 2.385 334 L HA 0.111 4.450 4.340 -0.001 0.000 0.281 334 L C 0.579 177.437 176.870 -0.020 0.000 1.106 334 L CA -0.417 54.376 54.840 -0.078 0.000 0.856 334 L CB -0.071 41.859 42.059 -0.214 0.000 1.186 334 L HN 0.700 nan 8.230 nan 0.000 0.453 335 D N 1.842 122.239 120.400 -0.006 0.000 2.371 335 D HA -0.051 4.589 4.640 -0.001 0.000 0.242 335 D C 0.145 176.424 176.300 -0.035 0.000 1.218 335 D CA -0.592 53.415 54.000 0.011 0.000 0.945 335 D CB 1.331 42.161 40.800 0.050 0.000 1.137 335 D HN 0.402 nan 8.370 nan 0.000 0.464 336 D N 0.871 121.266 120.400 -0.008 0.000 2.144 336 D HA -0.100 4.540 4.640 -0.001 0.000 0.199 336 D C 2.122 178.405 176.300 -0.027 0.000 0.984 336 D CA 1.543 55.532 54.000 -0.019 0.000 0.834 336 D CB -0.701 40.098 40.800 -0.000 0.000 0.955 336 D HN 0.743 nan 8.370 nan 0.000 0.465 337 G N 0.658 109.463 108.800 0.009 0.000 2.469 337 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.219 337 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.219 337 G C 1.763 176.626 174.900 -0.061 0.000 1.150 337 G CA 0.495 45.627 45.100 0.053 0.000 0.763 337 G HN 0.258 nan 8.290 nan 0.000 0.561 338 R N -0.538 119.847 120.500 -0.192 0.000 2.119 338 R HA 0.102 4.441 4.340 -0.001 0.000 0.222 338 R C 2.635 178.692 176.300 -0.406 0.000 1.088 338 R CA 0.597 56.400 56.100 -0.496 0.000 0.984 338 R CB -0.215 29.714 30.300 -0.617 0.000 0.884 338 R HN 0.304 nan 8.270 nan 0.000 0.447 339 V N 1.417 121.186 119.914 -0.242 0.000 2.358 339 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 339 V C 1.486 177.495 176.094 -0.141 0.000 1.047 339 V CA 1.850 64.047 62.300 -0.172 0.000 1.035 339 V CB -0.374 31.391 31.823 -0.096 0.000 0.658 339 V HN 0.232 nan 8.190 nan 0.000 0.452 340 D N 0.694 121.029 120.400 -0.108 0.000 2.116 340 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 340 D C 2.239 178.485 176.300 -0.090 0.000 0.998 340 D CA 1.854 55.812 54.000 -0.071 0.000 0.836 340 D CB -0.469 40.316 40.800 -0.025 0.000 0.951 340 D HN 0.432 nan 8.370 nan 0.000 0.449 341 A N 0.583 123.310 122.820 -0.154 0.000 1.883 341 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 341 A C 2.449 179.931 177.584 -0.170 0.000 1.186 341 A CA 1.178 53.097 52.037 -0.196 0.000 0.624 341 A CB -0.883 17.800 19.000 -0.527 0.000 0.822 341 A HN 0.233 nan 8.150 nan 0.000 0.444 342 L N -0.631 120.466 121.223 -0.211 0.000 2.093 342 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 342 L C 2.526 179.352 176.870 -0.072 0.000 1.085 342 L CA 0.891 55.668 54.840 -0.104 0.000 0.755 342 L CB -0.513 41.467 42.059 -0.132 0.000 0.904 342 L HN 0.247 nan 8.230 nan 0.000 0.435 343 V N 0.171 120.026 119.914 -0.100 0.000 2.332 343 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 343 V C 2.766 178.797 176.094 -0.104 0.000 1.055 343 V CA 1.939 64.177 62.300 -0.103 0.000 1.038 343 V CB -0.920 30.855 31.823 -0.080 0.000 0.651 343 V HN 0.504 nan 8.190 nan 0.000 0.450 344 A N -0.392 122.386 122.820 -0.071 0.000 1.877 344 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 344 A C 2.118 179.651 177.584 -0.085 0.000 1.186 344 A CA 2.112 54.116 52.037 -0.055 0.000 0.620 344 A CB -0.734 18.255 19.000 -0.018 0.000 0.822 344 A HN 0.539 nan 8.150 nan 0.000 0.443 345 F N 0.778 120.589 119.950 -0.232 0.000 2.075 345 F HA -0.145 4.381 4.527 -0.001 0.000 0.297 345 F C 1.885 177.485 175.800 -0.333 0.000 1.113 345 F CA 1.788 59.595 58.000 -0.321 0.000 1.218 345 F CB -0.478 38.310 39.000 -0.354 0.000 0.984 345 F HN 0.131 nan 8.300 nan 0.000 0.472 346 L N 0.111 120.962 121.223 -0.621 0.000 2.131 346 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 346 L C 2.324 178.882 176.870 -0.521 0.000 1.092 346 L CA 1.550 55.948 54.840 -0.736 0.000 0.759 346 L CB -0.825 40.971 42.059 -0.437 0.000 0.903 346 L HN 0.243 nan 8.230 nan 0.000 0.435 347 E N -0.321 119.679 120.200 -0.333 0.000 2.153 347 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 347 E C 2.001 178.483 176.600 -0.198 0.000 0.988 347 E CA 1.709 57.986 56.400 -0.205 0.000 0.811 347 E CB -0.077 29.555 29.700 -0.113 0.000 0.746 347 E HN 0.564 nan 8.360 nan 0.000 0.466 348 T N -1.169 113.228 114.554 -0.261 0.000 3.163 348 T HA 0.004 4.353 4.350 -0.001 0.000 0.260 348 T C 1.478 176.067 174.700 -0.186 0.000 1.156 348 T CA 0.314 62.340 62.100 -0.124 0.000 1.072 348 T CB -0.137 68.782 68.868 0.086 0.000 0.937 348 T HN 0.078 nan 8.240 nan 0.000 0.528 349 L N 1.341 122.319 121.223 -0.407 0.000 2.611 349 L HA 0.211 4.550 4.340 -0.001 0.000 0.229 349 L C 0.393 177.152 176.870 -0.185 0.000 1.137 349 L CA -0.160 54.441 54.840 -0.399 0.000 0.901 349 L CB -0.586 41.024 42.059 -0.749 0.000 1.098 349 L HN 0.194 nan 8.230 nan 0.000 0.456 350 T N 0.075 114.571 114.554 -0.097 0.000 2.794 350 T HA 0.127 4.476 4.350 -0.001 0.000 0.296 350 T C 0.106 174.852 174.700 0.077 0.000 0.949 350 T CA -0.573 61.536 62.100 0.016 0.000 1.101 350 T CB 0.972 69.855 68.868 0.025 0.000 0.905 350 T HN 0.003 nan 8.240 nan 0.000 0.516 351 D N 1.767 122.264 120.400 0.162 0.000 2.449 351 D HA 0.000 4.639 4.640 -0.001 0.000 0.236 351 D C 1.368 177.673 176.300 0.009 0.000 1.149 351 D CA -0.099 53.964 54.000 0.106 0.000 0.878 351 D CB 0.668 41.531 40.800 0.104 0.000 1.198 351 D HN 0.478 nan 8.370 nan 0.000 0.446 352 R N 1.952 122.433 120.500 -0.031 0.000 2.113 352 R HA -0.226 4.114 4.340 -0.001 0.000 0.244 352 R C 2.081 178.309 176.300 -0.121 0.000 1.142 352 R CA 1.691 57.759 56.100 -0.053 0.000 0.953 352 R CB 0.003 30.276 30.300 -0.045 0.000 0.860 352 R HN 0.510 nan 8.270 nan 0.000 0.438 353 R N -0.999 119.339 120.500 -0.270 0.000 2.241 353 R HA -0.151 4.189 4.340 -0.001 0.000 0.224 353 R C 0.864 176.963 176.300 -0.336 0.000 1.101 353 R CA 1.549 57.431 56.100 -0.363 0.000 0.995 353 R CB -0.298 29.692 30.300 -0.516 0.000 0.870 353 R HN 0.448 nan 8.270 nan 0.000 0.463 354 Y N 0.796 121.073 120.300 -0.038 0.000 2.458 354 Y HA 0.221 4.770 4.550 -0.001 0.000 0.256 354 Y C 1.619 177.503 175.900 -0.027 0.000 1.159 354 Y CA -0.508 57.567 58.100 -0.040 0.000 1.261 354 Y CB 0.442 38.877 38.460 -0.041 0.000 1.119 354 Y HN 0.116 nan 8.280 nan 0.000 0.524 355 E N 1.059 121.308 120.200 0.083 0.000 2.097 355 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 355 E C -0.771 175.856 176.600 0.044 0.000 1.000 355 E CA 1.368 57.798 56.400 0.051 0.000 0.804 355 E CB -1.064 28.648 29.700 0.021 0.000 0.740 355 E HN 0.420 nan 8.360 nan 0.000 0.454 356 P HA -0.164 nan 4.420 nan 0.000 0.217 356 P C 1.119 178.442 177.300 0.038 0.000 1.148 356 P CA 0.883 64.002 63.100 0.030 0.000 0.828 356 P CB 0.067 31.781 31.700 0.023 0.000 0.783 357 L N -1.626 119.633 121.223 0.060 0.000 2.362 357 L HA -0.101 4.238 4.340 -0.001 0.000 0.219 357 L C 2.006 178.893 176.870 0.027 0.000 1.134 357 L CA 1.330 56.196 54.840 0.043 0.000 0.807 357 L CB -1.529 40.559 42.059 0.049 0.000 0.927 357 L HN -0.025 nan 8.230 nan 0.000 0.447 358 L N -0.707 120.535 121.223 0.031 0.000 2.191 358 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 358 L C 2.436 179.315 176.870 0.015 0.000 1.103 358 L CA 1.297 56.149 54.840 0.020 0.000 0.769 358 L CB -0.892 41.177 42.059 0.017 0.000 0.908 358 L HN 0.418 nan 8.230 nan 0.000 0.438 359 E N -0.176 120.034 120.200 0.016 0.000 2.006 359 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 359 E C 0.571 177.179 176.600 0.012 0.000 0.993 359 E CA 0.422 56.829 56.400 0.013 0.000 0.808 359 E CB 0.167 29.874 29.700 0.012 0.000 0.764 359 E HN 0.423 nan 8.360 nan 0.000 0.449 360 E N 0.000 120.207 120.200 0.012 0.000 2.725 360 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 360 E CA 0.000 56.406 56.400 0.010 0.000 0.976 360 E CB 0.000 29.704 29.700 0.006 0.000 0.812 360 E HN 0.000 nan 8.360 nan 0.000 0.440