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 1xpu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.134 176.300 -0.276 0.000 1.140 1 M CA 0.000 55.073 55.300 -0.378 0.000 0.988 1 M CB 0.000 32.458 32.600 -0.237 0.000 1.302 2 N N 1.055 119.647 118.700 -0.179 0.000 2.503 2 N HA 0.158 4.900 4.740 0.003 0.000 0.267 2 N C 0.029 175.503 175.510 -0.059 0.000 1.214 2 N CA -0.357 52.650 53.050 -0.072 0.000 0.959 2 N CB 1.827 40.349 38.487 0.058 0.000 1.142 2 N HN 0.831 nan 8.380 nan 0.000 0.455 3 L N 2.515 123.723 121.223 -0.026 0.000 2.023 3 L HA -0.067 4.275 4.340 0.003 0.000 0.205 3 L C 2.209 179.063 176.870 -0.027 0.000 1.073 3 L CA 1.905 56.715 54.840 -0.049 0.000 0.745 3 L CB -1.308 40.726 42.059 -0.041 0.000 0.900 3 L HN 0.758 nan 8.230 nan 0.000 0.435 4 T N -0.477 114.079 114.554 0.004 0.000 2.685 4 T HA -0.284 4.068 4.350 0.003 0.000 0.268 4 T C 1.753 176.448 174.700 -0.008 0.000 1.034 4 T CA 1.926 64.029 62.100 0.006 0.000 1.149 4 T CB -0.254 68.630 68.868 0.027 0.000 0.860 4 T HN 0.357 nan 8.240 nan 0.000 0.449 5 E N 0.593 120.786 120.200 -0.011 0.000 2.051 5 E HA -0.042 4.310 4.350 0.003 0.000 0.192 5 E C 2.121 178.701 176.600 -0.034 0.000 0.991 5 E CA 0.877 57.265 56.400 -0.021 0.000 0.799 5 E CB -0.422 29.261 29.700 -0.027 0.000 0.748 5 E HN 0.431 nan 8.360 nan 0.000 0.449 6 L N 0.414 121.607 121.223 -0.049 0.000 2.079 6 L HA -0.219 4.122 4.340 0.003 0.000 0.210 6 L C 2.150 178.997 176.870 -0.039 0.000 1.081 6 L CA 1.341 56.149 54.840 -0.055 0.000 0.752 6 L CB -0.334 41.677 42.059 -0.079 0.000 0.896 6 L HN 0.087 nan 8.230 nan 0.000 0.433 7 K N -0.454 119.926 120.400 -0.033 0.000 2.366 7 K HA -0.002 4.320 4.320 0.003 0.000 0.198 7 K C 0.689 177.274 176.600 -0.025 0.000 1.044 7 K CA 0.472 56.743 56.287 -0.027 0.000 0.973 7 K CB -0.048 32.437 32.500 -0.025 0.000 0.767 7 K HN 0.273 nan 8.250 nan 0.000 0.475 8 N N 1.634 120.320 118.700 -0.023 0.000 2.327 8 N HA -0.005 4.737 4.740 0.003 0.000 0.231 8 N C -0.641 174.857 175.510 -0.020 0.000 1.130 8 N CA 0.280 53.318 53.050 -0.020 0.000 0.845 8 N CB 0.792 39.269 38.487 -0.016 0.000 1.073 8 N HN 0.160 nan 8.380 nan 0.000 0.496 9 T N -1.833 112.708 114.554 -0.021 0.000 2.812 9 T HA 0.493 4.845 4.350 0.003 0.000 0.282 9 T C -2.941 171.748 174.700 -0.017 0.000 0.990 9 T CA -2.261 59.827 62.100 -0.020 0.000 0.960 9 T CB 2.367 71.221 68.868 -0.023 0.000 0.948 9 T HN -0.201 nan 8.240 nan 0.000 0.438 10 P HA 0.065 nan 4.420 nan 0.000 0.264 10 P C 1.396 178.689 177.300 -0.011 0.000 1.183 10 P CA -0.355 62.737 63.100 -0.013 0.000 0.763 10 P CB 0.469 32.162 31.700 -0.012 0.000 0.807 11 V N 2.051 121.959 119.914 -0.009 0.000 2.439 11 V HA -0.290 3.832 4.120 0.003 0.000 0.253 11 V C 2.176 178.267 176.094 -0.004 0.000 1.074 11 V CA 2.416 64.712 62.300 -0.006 0.000 1.076 11 V CB -1.337 30.484 31.823 -0.004 0.000 0.664 11 V HN 0.590 nan 8.190 nan 0.000 0.461 12 S N -0.198 115.499 115.700 -0.005 0.000 2.380 12 S HA -0.302 4.170 4.470 0.003 0.000 0.229 12 S C 1.927 176.524 174.600 -0.004 0.000 1.043 12 S CA 2.092 60.289 58.200 -0.004 0.000 1.038 12 S CB -0.340 62.857 63.200 -0.005 0.000 0.872 12 S HN 0.760 nan 8.310 nan 0.000 0.456 13 E N 0.359 120.555 120.200 -0.007 0.000 2.285 13 E HA 0.091 4.443 4.350 0.003 0.000 0.194 13 E C 1.865 178.460 176.600 -0.009 0.000 0.997 13 E CA 0.345 56.740 56.400 -0.008 0.000 0.845 13 E CB -0.082 29.611 29.700 -0.011 0.000 0.782 13 E HN 0.417 nan 8.360 nan 0.000 0.491 14 L N 0.377 121.595 121.223 -0.008 0.000 2.179 14 L HA -0.051 4.291 4.340 0.003 0.000 0.208 14 L C 2.068 178.938 176.870 0.000 0.000 1.096 14 L CA 0.704 55.540 54.840 -0.007 0.000 0.779 14 L CB -0.116 41.939 42.059 -0.006 0.000 0.922 14 L HN 0.156 nan 8.230 nan 0.000 0.443 15 I N -0.910 119.661 120.570 0.003 0.000 3.001 15 I HA -0.157 4.015 4.170 0.003 0.000 0.268 15 I C 2.117 178.237 176.117 0.005 0.000 1.267 15 I CA 0.740 62.044 61.300 0.007 0.000 1.472 15 I CB -0.405 37.599 38.000 0.006 0.000 1.089 15 I HN 0.214 nan 8.210 nan 0.000 0.468 16 T N 0.841 115.396 114.554 0.002 0.000 2.781 16 T HA 0.016 4.368 4.350 0.003 0.000 0.252 16 T C 1.765 176.466 174.700 0.002 0.000 1.039 16 T CA 0.812 62.913 62.100 0.001 0.000 1.147 16 T CB -0.177 68.690 68.868 -0.002 0.000 0.865 16 T HN 0.074 nan 8.240 nan 0.000 0.423 17 L N 1.322 122.543 121.223 -0.002 0.000 2.265 17 L HA 0.109 4.451 4.340 0.003 0.000 0.215 17 L C 2.504 179.376 176.870 0.004 0.000 1.117 17 L CA 1.223 56.062 54.840 -0.003 0.000 0.782 17 L CB -0.879 41.171 42.059 -0.014 0.000 0.914 17 L HN 0.368 nan 8.230 nan 0.000 0.441 18 G N -1.490 107.314 108.800 0.006 0.000 2.417 18 G HA2 -0.142 3.820 3.960 0.003 0.000 0.212 18 G HA3 -0.142 3.820 3.960 0.003 0.000 0.212 18 G C 1.480 176.390 174.900 0.017 0.000 1.187 18 G CA 0.212 45.321 45.100 0.015 0.000 0.804 18 G HN 0.354 nan 8.290 nan 0.000 0.534 19 E N 1.028 121.237 120.200 0.014 0.000 2.049 19 E HA -0.125 4.227 4.350 0.003 0.000 0.198 19 E C 1.091 177.699 176.600 0.012 0.000 1.007 19 E CA 1.007 57.415 56.400 0.014 0.000 0.809 19 E CB -0.076 29.630 29.700 0.010 0.000 0.749 19 E HN 0.246 nan 8.360 nan 0.000 0.450 20 N N 0.040 118.746 118.700 0.010 0.000 2.542 20 N HA -0.013 4.729 4.740 0.003 0.000 0.234 20 N C 0.510 176.028 175.510 0.013 0.000 1.257 20 N CA 0.550 53.606 53.050 0.010 0.000 0.883 20 N CB 0.469 38.960 38.487 0.007 0.000 1.197 20 N HN 0.231 nan 8.380 nan 0.000 0.488 21 M N -1.716 117.894 119.600 0.016 0.000 2.346 21 M HA 0.171 4.653 4.480 0.003 0.000 0.417 21 M C 0.196 176.508 176.300 0.019 0.000 1.015 21 M CA 0.099 55.412 55.300 0.022 0.000 0.968 21 M CB 0.748 33.367 32.600 0.031 0.000 1.859 21 M HN 0.138 nan 8.290 nan 0.000 0.623 22 G N 2.085 110.895 108.800 0.016 0.000 2.142 22 G HA2 -0.189 3.773 3.960 0.003 0.000 0.225 22 G HA3 -0.189 3.773 3.960 0.003 0.000 0.225 22 G C -0.548 174.365 174.900 0.020 0.000 1.015 22 G CA -0.035 45.074 45.100 0.016 0.000 0.716 22 G HN 0.421 nan 8.290 nan 0.000 0.508 23 L N 1.623 122.859 121.223 0.023 0.000 2.324 23 L HA 0.458 4.800 4.340 0.003 0.000 0.274 23 L C 0.676 177.561 176.870 0.026 0.000 1.012 23 L CA -0.933 53.924 54.840 0.029 0.000 0.859 23 L CB 0.839 42.919 42.059 0.034 0.000 1.224 23 L HN 0.411 nan 8.230 nan 0.000 0.429 24 E N 2.374 122.589 120.200 0.025 0.000 2.302 24 E HA 0.251 4.603 4.350 0.003 0.000 0.255 24 E C -0.205 176.410 176.600 0.025 0.000 1.099 24 E CA -0.853 55.560 56.400 0.021 0.000 0.929 24 E CB 0.484 30.194 29.700 0.017 0.000 1.203 24 E HN 0.362 nan 8.360 nan 0.000 0.459 25 N N -0.558 118.154 118.700 0.021 0.000 2.716 25 N HA -0.191 4.551 4.740 0.003 0.000 0.250 25 N C -0.243 175.283 175.510 0.026 0.000 1.033 25 N CA 1.110 54.172 53.050 0.021 0.000 0.727 25 N CB -1.093 37.406 38.487 0.021 0.000 0.950 25 N HN 0.492 nan 8.380 nan 0.000 0.541 26 L N -5.311 115.928 121.223 0.027 0.000 3.358 26 L HA 0.660 5.002 4.340 0.003 0.000 0.301 26 L C 1.430 178.314 176.870 0.023 0.000 1.276 26 L CA 0.057 54.916 54.840 0.031 0.000 1.028 26 L CB -0.155 41.929 42.059 0.042 0.000 1.421 26 L HN -0.019 nan 8.230 nan 0.000 0.604 27 A N 1.879 124.709 122.820 0.017 0.000 1.841 27 A HA -0.059 4.263 4.320 0.003 0.000 0.214 27 A C 1.749 179.340 177.584 0.011 0.000 1.195 27 A CA 1.465 53.509 52.037 0.012 0.000 0.611 27 A CB -0.373 18.633 19.000 0.010 0.000 0.835 27 A HN 0.634 nan 8.150 nan 0.000 0.443 28 R N -0.592 119.914 120.500 0.010 0.000 4.231 28 R HA 0.592 4.933 4.340 0.003 0.000 0.250 28 R C -0.490 175.816 176.300 0.009 0.000 1.600 28 R CA -0.006 56.099 56.100 0.008 0.000 1.523 28 R CB -0.204 30.099 30.300 0.005 0.000 1.422 28 R HN 0.366 nan 8.270 nan 0.000 0.759 29 M N 0.912 120.520 119.600 0.013 0.000 2.724 29 M HA 0.447 4.929 4.480 0.003 0.000 0.310 29 M C 0.076 176.384 176.300 0.013 0.000 1.217 29 M CA -1.176 54.134 55.300 0.016 0.000 0.894 29 M CB 2.207 34.824 32.600 0.028 0.000 1.719 29 M HN 0.279 nan 8.290 nan 0.000 0.479 30 R N 1.060 121.567 120.500 0.012 0.000 2.643 30 R HA 0.054 4.396 4.340 0.003 0.000 0.270 30 R C 0.866 177.177 176.300 0.017 0.000 1.061 30 R CA -0.056 56.049 56.100 0.009 0.000 1.107 30 R CB 0.496 30.799 30.300 0.005 0.000 0.999 30 R HN 0.651 nan 8.270 nan 0.000 0.460 31 K N 2.083 122.489 120.400 0.010 0.000 2.113 31 K HA -0.276 4.046 4.320 0.003 0.000 0.208 31 K C 1.467 178.083 176.600 0.027 0.000 1.047 31 K CA 1.857 58.151 56.287 0.012 0.000 0.928 31 K CB 0.216 32.716 32.500 0.000 0.000 0.716 31 K HN 0.425 nan 8.250 nan 0.000 0.446 32 Q N 0.705 120.524 119.800 0.031 0.000 2.079 32 Q HA -0.138 4.204 4.340 0.003 0.000 0.200 32 Q C 1.652 177.710 176.000 0.097 0.000 0.974 32 Q CA 1.808 57.644 55.803 0.055 0.000 0.840 32 Q CB 0.004 28.770 28.738 0.047 0.000 0.898 32 Q HN 0.360 nan 8.270 nan 0.000 0.430 33 D N -0.002 120.444 120.400 0.077 0.000 2.117 33 D HA -0.120 4.522 4.640 0.003 0.000 0.198 33 D C 1.823 178.215 176.300 0.154 0.000 0.982 33 D CA 0.949 55.011 54.000 0.103 0.000 0.828 33 D CB -0.154 40.676 40.800 0.052 0.000 0.967 33 D HN 0.266 nan 8.370 nan 0.000 0.464 34 I N 0.981 121.608 120.570 0.096 0.000 2.226 34 I HA -0.226 3.946 4.170 0.003 0.000 0.245 34 I C 2.275 178.438 176.117 0.076 0.000 1.100 34 I CA 0.557 61.904 61.300 0.079 0.000 1.374 34 I CB -0.096 37.929 38.000 0.042 0.000 1.057 34 I HN -0.027 nan 8.210 nan 0.000 0.413 35 I N 0.270 120.880 120.570 0.067 0.000 2.264 35 I HA -0.313 3.859 4.170 0.003 0.000 0.248 35 I C 2.530 178.666 176.117 0.031 0.000 1.111 35 I CA 1.807 63.124 61.300 0.028 0.000 1.382 35 I CB -1.104 36.906 38.000 0.017 0.000 1.060 35 I HN 0.219 nan 8.210 nan 0.000 0.418 36 F N 2.002 121.941 119.950 -0.019 0.000 2.102 36 F HA -0.206 4.323 4.527 0.004 0.000 0.298 36 F C 2.539 178.374 175.800 0.057 0.000 1.105 36 F CA 1.883 59.891 58.000 0.013 0.000 1.239 36 F CB -0.250 38.813 39.000 0.104 0.000 0.991 36 F HN 0.028 nan 8.300 nan 0.000 0.474 37 A N 0.522 123.449 122.820 0.177 0.000 1.933 37 A HA -0.141 4.181 4.320 0.003 0.000 0.218 37 A C 2.222 179.804 177.584 -0.003 0.000 1.175 37 A CA 1.920 54.013 52.037 0.093 0.000 0.628 37 A CB -1.247 17.841 19.000 0.147 0.000 0.814 37 A HN 0.527 nan 8.150 nan 0.000 0.444 38 I N -0.637 119.921 120.570 -0.020 0.000 2.546 38 I HA -0.176 3.996 4.170 0.003 0.000 0.255 38 I C 2.188 178.256 176.117 -0.080 0.000 1.163 38 I CA 0.688 61.966 61.300 -0.036 0.000 1.457 38 I CB -0.180 37.792 38.000 -0.045 0.000 1.092 38 I HN 0.271 nan 8.210 nan 0.000 0.434 39 L N 0.411 121.517 121.223 -0.196 0.000 2.131 39 L HA -0.137 4.205 4.340 0.003 0.000 0.206 39 L C 2.574 179.449 176.870 0.008 0.000 1.087 39 L CA 1.115 55.773 54.840 -0.303 0.000 0.767 39 L CB -0.337 41.190 42.059 -0.886 0.000 0.917 39 L HN 0.201 nan 8.230 nan 0.000 0.441 40 K N -0.274 120.128 120.400 0.004 0.000 1.980 40 K HA -0.157 4.165 4.320 0.003 0.000 0.208 40 K C 2.098 178.740 176.600 0.070 0.000 1.043 40 K CA 1.025 57.370 56.287 0.097 0.000 0.938 40 K CB 0.004 32.421 32.500 -0.139 0.000 0.724 40 K HN 0.138 nan 8.250 nan 0.000 0.438 41 Q N 0.015 119.841 119.800 0.043 0.000 2.297 41 Q HA -0.182 4.160 4.340 0.003 0.000 0.208 41 Q C 1.030 177.065 176.000 0.059 0.000 0.981 41 Q CA 0.950 56.779 55.803 0.043 0.000 0.876 41 Q CB -0.174 28.588 28.738 0.040 0.000 0.921 41 Q HN 0.457 nan 8.270 nan 0.000 0.446 42 H N -0.263 118.804 119.070 -0.005 0.000 2.930 42 H HA 0.251 4.809 4.556 0.003 0.000 0.307 42 H C 0.349 175.683 175.328 0.011 0.000 1.247 42 H CA 0.185 56.228 56.048 -0.007 0.000 1.181 42 H CB 0.106 29.852 29.762 -0.025 0.000 1.390 42 H HN 0.100 nan 8.280 nan 0.000 0.549 43 A N 0.507 123.316 122.820 -0.019 0.000 2.345 43 A HA 0.088 4.410 4.320 0.003 0.000 0.225 43 A C 1.977 179.507 177.584 -0.091 0.000 1.243 43 A CA -0.278 51.742 52.037 -0.027 0.000 0.875 43 A CB 0.040 19.034 19.000 -0.009 0.000 0.929 43 A HN 0.339 nan 8.150 nan 0.000 0.502 44 K N -0.696 119.605 120.400 -0.166 0.000 2.137 44 K HA 0.002 4.324 4.320 0.003 0.000 0.202 44 K C 2.169 178.658 176.600 -0.185 0.000 1.052 44 K CA 1.122 57.316 56.287 -0.154 0.000 0.961 44 K CB -0.036 32.376 32.500 -0.147 0.000 0.741 44 K HN 0.361 nan 8.250 nan 0.000 0.452 45 S N -0.661 114.841 115.700 -0.330 0.000 2.345 45 S HA -0.032 4.440 4.470 0.003 0.000 0.219 45 S C 1.677 176.215 174.600 -0.104 0.000 1.031 45 S CA 1.617 59.669 58.200 -0.246 0.000 0.984 45 S CB -0.416 62.560 63.200 -0.374 0.000 0.874 45 S HN 0.540 nan 8.310 nan 0.000 0.451 46 G N 0.922 109.683 108.800 -0.065 0.000 3.639 46 G HA2 -0.361 3.601 3.960 0.003 0.000 0.224 46 G HA3 -0.361 3.601 3.960 0.003 0.000 0.224 46 G C 0.748 175.672 174.900 0.039 0.000 1.339 46 G CA 0.718 45.823 45.100 0.007 0.000 0.933 46 G HN 0.592 nan 8.290 nan 0.000 0.568 47 E N 1.177 121.388 120.200 0.019 0.000 2.502 47 E HA 0.144 4.496 4.350 0.003 0.000 0.194 47 E C -0.212 176.389 176.600 0.002 0.000 1.062 47 E CA 0.420 56.837 56.400 0.028 0.000 0.867 47 E CB 0.189 29.902 29.700 0.022 0.000 0.888 47 E HN 0.419 nan 8.360 nan 0.000 0.510 48 D N 0.822 121.222 120.400 -0.000 0.000 2.634 48 D HA 0.296 4.938 4.640 0.003 0.000 0.318 48 D C -0.734 175.520 176.300 -0.078 0.000 1.226 48 D CA -0.013 53.934 54.000 -0.087 0.000 0.899 48 D CB 0.368 41.151 40.800 -0.028 0.000 1.025 48 D HN 0.036 nan 8.370 nan 0.000 0.501 49 I N 1.381 121.886 120.570 -0.109 0.000 2.560 49 I HA 0.197 4.369 4.170 0.003 0.000 0.283 49 I C -0.020 176.117 176.117 0.034 0.000 1.115 49 I CA -0.610 60.641 61.300 -0.081 0.000 1.066 49 I CB 1.173 39.200 38.000 0.045 0.000 1.221 49 I HN -0.141 nan 8.210 nan 0.000 0.450 50 F N 3.117 123.070 119.950 0.005 0.000 2.373 50 F HA 0.726 5.255 4.527 0.003 0.000 0.208 50 F C 1.519 177.316 175.800 -0.004 0.000 1.020 50 F CA -0.014 57.988 58.000 0.004 0.000 1.010 50 F CB -0.669 38.329 39.000 -0.004 0.000 1.904 50 F HN 0.504 nan 8.300 nan 0.000 0.685 51 G N 0.258 109.201 108.800 0.238 0.000 2.629 51 G HA2 0.289 4.251 3.960 0.003 0.000 0.686 51 G HA3 0.289 4.251 3.960 0.003 0.000 0.686 51 G C -1.557 173.381 174.900 0.063 0.000 1.232 51 G CA -0.359 44.803 45.100 0.102 0.000 0.803 51 G HN 0.882 nan 8.290 nan 0.000 0.638 52 D N -0.537 119.886 120.400 0.038 0.000 2.946 52 D HA 0.819 5.460 4.640 0.003 0.000 0.337 52 D C 0.466 176.781 176.300 0.026 0.000 1.332 52 D CA 0.256 54.264 54.000 0.014 0.000 0.935 52 D CB 1.291 42.085 40.800 -0.010 0.000 1.440 52 D HN 2.186 nan 8.370 nan 0.000 0.540 53 G N -1.249 107.561 108.800 0.017 0.000 2.325 53 G HA2 0.418 4.380 3.960 0.003 0.000 0.295 53 G HA3 0.418 4.380 3.960 0.003 0.000 0.295 53 G C -1.954 172.970 174.900 0.041 0.000 1.274 53 G CA -0.252 44.884 45.100 0.060 0.000 0.857 53 G HN 0.518 nan 8.290 nan 0.000 0.499 54 V N 0.670 120.642 119.914 0.098 0.000 2.459 54 V HA 0.543 4.665 4.120 0.003 0.000 0.295 54 V C 0.032 176.102 176.094 -0.040 0.000 1.029 54 V CA -0.689 61.609 62.300 -0.003 0.000 0.874 54 V CB 1.466 33.259 31.823 -0.051 0.000 0.985 54 V HN 0.781 nan 8.190 nan 0.000 0.438 55 L N 4.583 125.762 121.223 -0.073 0.000 2.500 55 L HA 0.268 4.609 4.340 0.003 0.000 0.272 55 L C 0.384 177.216 176.870 -0.064 0.000 1.149 55 L CA 0.761 55.567 54.840 -0.057 0.000 0.897 55 L CB 0.243 42.263 42.059 -0.064 0.000 1.178 55 L HN 0.819 nan 8.230 nan 0.000 0.473 56 E N 6.092 126.276 120.200 -0.027 0.000 2.070 56 E HA 0.247 4.599 4.350 0.003 0.000 0.261 56 E C -0.698 175.884 176.600 -0.031 0.000 0.926 56 E CA -0.530 55.844 56.400 -0.043 0.000 0.760 56 E CB 0.481 30.145 29.700 -0.059 0.000 1.133 56 E HN 0.664 nan 8.360 nan 0.000 0.420 57 I N 5.884 126.430 120.570 -0.039 0.000 2.494 57 I HA 0.026 4.197 4.170 0.003 0.000 0.289 57 I C 0.543 176.621 176.117 -0.065 0.000 1.106 57 I CA 0.072 61.346 61.300 -0.043 0.000 1.369 57 I CB 0.227 38.225 38.000 -0.004 0.000 1.410 57 I HN 0.511 nan 8.210 nan 0.000 0.523 58 L N 6.036 127.163 121.223 -0.160 0.000 2.475 58 L HA 0.079 4.421 4.340 0.003 0.000 0.253 58 L C 1.672 178.546 176.870 0.006 0.000 1.198 58 L CA -0.006 54.741 54.840 -0.155 0.000 0.814 58 L CB 0.553 42.390 42.059 -0.370 0.000 1.134 58 L HN 0.571 nan 8.230 nan 0.000 0.478 59 Q N 0.364 120.205 119.800 0.067 0.000 2.096 59 Q HA -0.226 4.116 4.340 0.003 0.000 0.208 59 Q C 1.375 177.490 176.000 0.191 0.000 0.993 59 Q CA 2.160 58.033 55.803 0.116 0.000 0.862 59 Q CB -0.263 28.537 28.738 0.103 0.000 0.915 59 Q HN 0.690 nan 8.270 nan 0.000 0.416 60 D N -1.675 118.926 120.400 0.336 0.000 2.263 60 D HA -0.089 4.553 4.640 0.003 0.000 0.208 60 D C 1.244 177.734 176.300 0.317 0.000 0.971 60 D CA 1.395 55.596 54.000 0.334 0.000 0.867 60 D CB 0.329 41.349 40.800 0.366 0.000 0.929 60 D HN 0.516 nan 8.370 nan 0.000 0.492 61 G N 0.439 109.480 108.800 0.401 0.000 2.485 61 G HA2 -0.135 3.827 3.960 0.003 0.000 0.181 61 G HA3 -0.135 3.827 3.960 0.003 0.000 0.181 61 G C 0.249 175.363 174.900 0.358 0.000 0.999 61 G CA -0.099 45.174 45.100 0.287 0.000 0.721 61 G HN 0.387 nan 8.290 nan 0.000 0.486 62 F N 1.016 121.050 119.950 0.141 0.000 2.440 62 F HA 0.851 5.380 4.527 0.002 0.000 0.328 62 F C 0.632 176.522 175.800 0.151 0.000 1.070 62 F CA -0.876 57.212 58.000 0.147 0.000 1.011 62 F CB 1.544 40.735 39.000 0.318 0.000 1.226 62 F HN 0.219 nan 8.300 nan 0.000 0.491 63 G N 0.780 109.545 108.800 -0.058 0.000 2.537 63 G HA2 0.659 4.621 3.960 0.003 0.000 0.323 63 G HA3 0.659 4.621 3.960 0.003 0.000 0.323 63 G C -2.269 172.540 174.900 -0.151 0.000 1.207 63 G CA -0.862 44.172 45.100 -0.109 0.000 0.976 63 G HN 0.635 nan 8.290 nan 0.000 0.487 64 F N -0.108 119.730 119.950 -0.187 0.000 2.562 64 F HA 0.373 4.902 4.527 0.003 0.000 0.319 64 F C 0.140 175.887 175.800 -0.089 0.000 1.154 64 F CA -0.617 57.305 58.000 -0.129 0.000 0.931 64 F CB 2.229 41.129 39.000 -0.166 0.000 1.198 64 F HN 0.097 nan 8.300 nan 0.000 0.444 65 L N 5.610 126.857 121.223 0.041 0.000 2.361 65 L HA 0.423 4.765 4.340 0.003 0.000 0.278 65 L C -0.224 176.717 176.870 0.118 0.000 1.113 65 L CA 0.045 54.915 54.840 0.050 0.000 0.849 65 L CB 0.445 42.509 42.059 0.009 0.000 1.155 65 L HN 0.595 nan 8.230 nan 0.000 0.452 66 R N 2.042 122.627 120.500 0.141 0.000 2.621 66 R HA 0.398 4.740 4.340 0.003 0.000 0.292 66 R C -0.568 175.893 176.300 0.268 0.000 0.969 66 R CA -0.649 55.572 56.100 0.203 0.000 0.887 66 R CB 2.212 32.657 30.300 0.242 0.000 1.180 66 R HN 0.660 nan 8.270 nan 0.000 0.450 67 S N 0.673 116.450 115.700 0.129 0.000 2.586 67 S HA 0.333 4.805 4.470 0.003 0.000 0.274 67 S C 0.988 175.418 174.600 -0.283 0.000 1.281 67 S CA -0.529 57.680 58.200 0.014 0.000 1.035 67 S CB 1.849 65.041 63.200 -0.014 0.000 0.962 67 S HN 0.748 nan 8.310 nan 0.000 0.512 68 A N 1.316 123.881 122.820 -0.425 0.000 2.168 68 A HA -0.036 4.286 4.320 0.003 0.000 0.215 68 A C 1.864 179.201 177.584 -0.412 0.000 1.152 68 A CA 1.034 52.592 52.037 -0.798 0.000 0.716 68 A CB -0.764 17.982 19.000 -0.424 0.000 0.794 68 A HN 0.998 nan 8.150 nan 0.000 0.465 69 D N 0.639 120.901 120.400 -0.231 0.000 2.178 69 D HA -0.135 4.507 4.640 0.003 0.000 0.202 69 D C 1.317 177.539 176.300 -0.130 0.000 0.974 69 D CA 1.669 55.586 54.000 -0.137 0.000 0.841 69 D CB -0.279 40.472 40.800 -0.081 0.000 0.953 69 D HN 0.458 nan 8.370 nan 0.000 0.478 70 S N -1.065 114.544 115.700 -0.150 0.000 2.588 70 S HA 0.302 4.774 4.470 0.003 0.000 0.245 70 S C 0.202 174.721 174.600 -0.135 0.000 1.021 70 S CA -0.191 57.943 58.200 -0.111 0.000 1.006 70 S CB 0.026 63.186 63.200 -0.068 0.000 0.830 70 S HN 0.117 nan 8.310 nan 0.000 0.468 71 S N 1.172 116.733 115.700 -0.233 0.000 3.631 71 S HA -0.216 4.256 4.470 0.003 0.000 0.366 71 S C -0.224 174.304 174.600 -0.120 0.000 0.993 71 S CA 0.663 58.724 58.200 -0.231 0.000 1.167 71 S CB -2.445 60.714 63.200 -0.070 0.000 0.909 71 S HN 0.907 nan 8.310 nan 0.000 0.478 72 Y N -3.985 116.312 120.300 -0.005 0.000 3.491 72 Y HA -0.232 4.320 4.550 0.003 0.000 0.215 72 Y C 0.498 176.378 175.900 -0.034 0.000 1.219 72 Y CA 0.478 58.570 58.100 -0.014 0.000 1.485 72 Y CB -1.918 36.537 38.460 -0.008 0.000 1.450 72 Y HN 0.580 nan 8.280 nan 0.000 0.603 73 L N 1.102 122.344 121.223 0.033 0.000 2.367 73 L HA 0.659 5.001 4.340 0.003 0.000 0.275 73 L C 0.773 177.636 176.870 -0.012 0.000 1.129 73 L CA -0.377 54.461 54.840 -0.003 0.000 0.839 73 L CB 0.721 42.763 42.059 -0.029 0.000 1.133 73 L HN 0.263 nan 8.230 nan 0.000 0.453 74 A N 4.079 126.871 122.820 -0.046 0.000 2.524 74 A HA 0.568 4.890 4.320 0.003 0.000 0.250 74 A C 0.472 178.030 177.584 -0.044 0.000 1.078 74 A CA 0.611 52.596 52.037 -0.086 0.000 0.761 74 A CB -0.710 18.203 19.000 -0.145 0.000 1.012 74 A HN 1.067 nan 8.150 nan 0.000 0.500 75 G N 1.608 110.398 108.800 -0.017 0.000 2.721 75 G HA2 0.587 4.549 3.960 0.003 0.000 0.296 75 G HA3 0.587 4.549 3.960 0.003 0.000 0.296 75 G C -2.520 172.454 174.900 0.122 0.000 1.383 75 G CA -0.547 44.577 45.100 0.040 0.000 0.788 75 G HN 0.287 nan 8.290 nan 0.000 0.500 76 P HA 0.057 nan 4.420 nan 0.000 0.217 76 P C 0.752 178.295 177.300 0.405 0.000 1.154 76 P CA 1.307 64.559 63.100 0.254 0.000 0.841 76 P CB 0.034 31.737 31.700 0.005 0.000 0.788 77 D N -0.931 119.645 120.400 0.295 0.000 2.504 77 D HA -0.006 4.636 4.640 0.003 0.000 0.243 77 D C -0.199 176.218 176.300 0.195 0.000 1.203 77 D CA -0.027 54.132 54.000 0.265 0.000 0.847 77 D CB -1.039 39.843 40.800 0.135 0.000 0.973 77 D HN 0.076 nan 8.370 nan 0.000 0.490 78 D N 0.394 120.929 120.400 0.225 0.000 2.264 78 D HA 0.256 4.898 4.640 0.003 0.000 0.249 78 D C 0.332 176.756 176.300 0.207 0.000 1.070 78 D CA -0.399 53.711 54.000 0.183 0.000 0.912 78 D CB 1.608 42.513 40.800 0.175 0.000 1.193 78 D HN 0.158 nan 8.370 nan 0.000 0.427 79 I N 2.531 123.188 120.570 0.144 0.000 2.315 79 I HA 0.062 4.234 4.170 0.003 0.000 0.291 79 I C -0.028 176.039 176.117 -0.084 0.000 1.006 79 I CA -0.834 60.531 61.300 0.108 0.000 1.265 79 I CB 0.627 38.679 38.000 0.086 0.000 1.387 79 I HN 0.273 nan 8.210 nan 0.000 0.475 80 Y N 7.652 127.810 120.300 -0.238 0.000 2.359 80 Y HA 0.422 4.974 4.550 0.003 0.000 0.330 80 Y C -0.616 175.152 175.900 -0.220 0.000 1.143 80 Y CA -0.371 57.431 58.100 -0.497 0.000 1.318 80 Y CB 0.803 39.113 38.460 -0.251 0.000 1.234 80 Y HN 0.262 nan 8.280 nan 0.000 0.522 81 V N 6.856 126.189 119.914 -0.968 0.000 2.409 81 V HA 0.286 4.408 4.120 0.003 0.000 0.291 81 V C -0.341 175.166 176.094 -0.978 0.000 1.020 81 V CA -0.752 61.102 62.300 -0.743 0.000 0.848 81 V CB 1.258 32.883 31.823 -0.329 0.000 0.990 81 V HN 0.926 nan 8.190 nan 0.000 0.430 82 S N 5.110 120.373 115.700 -0.730 0.000 2.564 82 S HA 0.302 4.774 4.470 0.003 0.000 0.278 82 S C -1.734 172.828 174.600 -0.063 0.000 1.333 82 S CA -0.963 57.056 58.200 -0.301 0.000 1.048 82 S CB 1.189 64.376 63.200 -0.022 0.000 0.900 82 S HN 0.534 nan 8.310 nan 0.000 0.505 83 P HA -0.054 nan 4.420 nan 0.000 0.221 83 P C 1.180 178.505 177.300 0.040 0.000 1.145 83 P CA 1.054 64.203 63.100 0.083 0.000 0.795 83 P CB -0.057 31.717 31.700 0.123 0.000 0.775 84 S N -0.661 115.057 115.700 0.030 0.000 2.377 84 S HA -0.138 4.333 4.470 0.003 0.000 0.223 84 S C 1.924 176.512 174.600 -0.019 0.000 1.030 84 S CA 0.980 59.182 58.200 0.003 0.000 0.970 84 S CB -0.728 62.479 63.200 0.011 0.000 0.830 84 S HN 0.306 nan 8.310 nan 0.000 0.473 85 Q N 0.731 120.539 119.800 0.014 0.000 2.124 85 Q HA -0.006 4.336 4.340 0.003 0.000 0.202 85 Q C 2.051 178.127 176.000 0.126 0.000 0.977 85 Q CA 1.173 57.028 55.803 0.087 0.000 0.850 85 Q CB -0.427 28.375 28.738 0.107 0.000 0.901 85 Q HN 0.503 nan 8.270 nan 0.000 0.429 86 I N 0.474 121.083 120.570 0.065 0.000 2.264 86 I HA -0.318 3.854 4.170 0.003 0.000 0.248 86 I C 2.278 178.417 176.117 0.037 0.000 1.111 86 I CA 1.272 62.613 61.300 0.068 0.000 1.382 86 I CB -0.187 37.836 38.000 0.039 0.000 1.060 86 I HN 0.169 nan 8.210 nan 0.000 0.418 87 R N 0.135 120.624 120.500 -0.020 0.000 2.073 87 R HA -0.112 4.230 4.340 0.003 0.000 0.229 87 R C 2.397 178.609 176.300 -0.147 0.000 1.120 87 R CA 0.973 57.039 56.100 -0.057 0.000 0.967 87 R CB -0.387 29.882 30.300 -0.052 0.000 0.862 87 R HN 0.271 nan 8.270 nan 0.000 0.436 88 R N 0.453 120.762 120.500 -0.318 0.000 2.096 88 R HA -0.104 4.238 4.340 0.003 0.000 0.235 88 R C 0.867 176.775 176.300 -0.654 0.000 1.127 88 R CA 1.552 57.281 56.100 -0.620 0.000 0.968 88 R CB 0.052 29.728 30.300 -1.039 0.000 0.861 88 R HN 0.151 nan 8.270 nan 0.000 0.440 89 F N -0.855 119.089 119.950 -0.010 0.000 2.682 89 F HA 0.353 4.882 4.527 0.003 0.000 0.308 89 F C -0.025 175.769 175.800 -0.009 0.000 1.093 89 F CA -0.715 57.278 58.000 -0.011 0.000 1.244 89 F CB 0.040 39.029 39.000 -0.018 0.000 1.052 89 F HN -0.077 nan 8.300 nan 0.000 0.573 90 N N 1.915 120.675 118.700 0.100 0.000 2.621 90 N HA -0.172 4.570 4.740 0.003 0.000 0.269 90 N C -1.167 174.392 175.510 0.082 0.000 1.154 90 N CA 0.217 53.307 53.050 0.067 0.000 0.696 90 N CB -1.068 37.447 38.487 0.047 0.000 0.878 90 N HN 0.244 nan 8.380 nan 0.000 0.550 91 L N 1.696 122.969 121.223 0.083 0.000 2.264 91 L HA 0.435 4.777 4.340 0.003 0.000 0.289 91 L C 0.877 177.768 176.870 0.035 0.000 1.044 91 L CA -0.486 54.389 54.840 0.059 0.000 0.807 91 L CB 1.175 43.271 42.059 0.062 0.000 1.192 91 L HN 0.109 nan 8.230 nan 0.000 0.425 92 R N 1.240 121.753 120.500 0.023 0.000 2.393 92 R HA 0.280 4.621 4.340 0.003 0.000 0.310 92 R C -0.082 176.217 176.300 -0.001 0.000 0.968 92 R CA -0.721 55.391 56.100 0.021 0.000 0.867 92 R CB 1.873 32.193 30.300 0.034 0.000 1.124 92 R HN 0.506 nan 8.270 nan 0.000 0.450 93 T N 0.840 115.393 114.554 -0.002 0.000 2.849 93 T HA 0.112 4.463 4.350 0.003 0.000 0.289 93 T C 1.199 175.871 174.700 -0.046 0.000 1.010 93 T CA 1.801 63.885 62.100 -0.028 0.000 1.161 93 T CB -0.005 68.850 68.868 -0.022 0.000 0.989 93 T HN 0.855 nan 8.240 nan 0.000 0.523 94 G N 4.199 112.949 108.800 -0.083 0.000 2.296 94 G HA2 -0.134 3.828 3.960 0.003 0.000 0.188 94 G HA3 -0.134 3.828 3.960 0.003 0.000 0.188 94 G C -0.166 174.667 174.900 -0.111 0.000 1.000 94 G CA -0.078 44.956 45.100 -0.109 0.000 0.672 94 G HN 0.734 nan 8.290 nan 0.000 0.483 95 D N 1.672 122.014 120.400 -0.098 0.000 2.399 95 D HA 0.437 5.079 4.640 0.003 0.000 0.241 95 D C 0.306 176.505 176.300 -0.169 0.000 1.133 95 D CA 0.800 54.727 54.000 -0.122 0.000 0.890 95 D CB 1.035 41.778 40.800 -0.095 0.000 1.201 95 D HN 0.119 nan 8.370 nan 0.000 0.432 96 T N 2.081 116.476 114.554 -0.266 0.000 2.762 96 T HA 0.437 4.788 4.350 0.003 0.000 0.303 96 T C 0.564 175.063 174.700 -0.334 0.000 0.977 96 T CA -0.465 61.432 62.100 -0.338 0.000 0.961 96 T CB 0.100 68.586 68.868 -0.636 0.000 0.944 96 T HN 0.156 nan 8.240 nan 0.000 0.481 97 I N 2.758 123.196 120.570 -0.219 0.000 2.371 97 I HA 0.275 4.447 4.170 0.003 0.000 0.282 97 I C 0.621 176.642 176.117 -0.161 0.000 1.031 97 I CA -0.522 60.658 61.300 -0.199 0.000 1.180 97 I CB 1.180 39.085 38.000 -0.158 0.000 1.336 97 I HN 0.489 nan 8.210 nan 0.000 0.467 98 S N 4.351 119.942 115.700 -0.181 0.000 2.545 98 S HA 0.847 5.319 4.470 0.003 0.000 0.275 98 S C 0.094 174.601 174.600 -0.154 0.000 1.299 98 S CA 0.038 58.155 58.200 -0.139 0.000 1.048 98 S CB 0.958 64.081 63.200 -0.128 0.000 0.938 98 S HN 0.875 nan 8.310 nan 0.000 0.496 99 G N 3.437 112.160 108.800 -0.129 0.000 2.427 99 G HA2 0.376 4.338 3.960 0.003 0.000 0.306 99 G HA3 0.376 4.338 3.960 0.003 0.000 0.306 99 G C -2.096 172.787 174.900 -0.028 0.000 1.280 99 G CA -0.825 44.204 45.100 -0.118 0.000 0.837 99 G HN 0.657 nan 8.290 nan 0.000 0.482 100 K N 0.187 120.616 120.400 0.048 0.000 2.221 100 K HA 0.658 4.980 4.320 0.003 0.000 0.258 100 K C -0.131 176.563 176.600 0.155 0.000 0.944 100 K CA -0.621 55.785 56.287 0.200 0.000 0.823 100 K CB 2.522 35.169 32.500 0.244 0.000 1.113 100 K HN 0.661 nan 8.250 nan 0.000 0.431 101 I N -1.119 119.563 120.570 0.187 0.000 3.217 101 I HA 0.635 4.807 4.170 0.003 0.000 0.308 101 I C -0.735 175.507 176.117 0.208 0.000 1.091 101 I CA -1.293 60.123 61.300 0.192 0.000 1.013 101 I CB 1.894 40.029 38.000 0.225 0.000 1.250 101 I HN 0.650 nan 8.210 nan 0.000 0.496 102 R N 0.753 121.386 120.500 0.222 0.000 2.740 102 R HA 0.706 5.048 4.340 0.003 0.000 0.273 102 R C -3.212 173.090 176.300 0.002 0.000 0.998 102 R CA -1.780 54.403 56.100 0.138 0.000 0.900 102 R CB 1.256 31.601 30.300 0.074 0.000 1.223 102 R HN 0.294 nan 8.270 nan 0.000 0.466 103 P HA 0.165 nan 4.420 nan 0.000 0.272 103 P C -2.460 174.513 177.300 -0.546 0.000 1.240 103 P CA -1.454 61.131 63.100 -0.859 0.000 0.791 103 P CB 0.089 31.492 31.700 -0.495 0.000 0.978 104 P HA 0.122 nan 4.420 nan 0.000 0.275 104 P C -0.584 176.616 177.300 -0.167 0.000 1.276 104 P CA 0.051 63.001 63.100 -0.251 0.000 0.782 104 P CB 0.208 31.820 31.700 -0.146 0.000 0.851 105 K N 2.791 123.122 120.400 -0.116 0.000 2.401 105 K HA 0.056 4.378 4.320 0.003 0.000 0.278 105 K C 0.361 176.922 176.600 -0.066 0.000 1.018 105 K CA -0.207 56.032 56.287 -0.079 0.000 0.981 105 K CB 0.338 32.804 32.500 -0.056 0.000 0.933 105 K HN 0.435 nan 8.250 nan 0.000 0.477 106 E N 0.768 120.937 120.200 -0.052 0.000 3.197 106 E HA -0.236 4.116 4.350 0.003 0.000 0.251 106 E C 0.956 177.528 176.600 -0.046 0.000 0.912 106 E CA 1.094 57.469 56.400 -0.041 0.000 0.960 106 E CB -0.156 29.525 29.700 -0.031 0.000 0.897 106 E HN 0.913 nan 8.360 nan 0.000 0.550 107 G N 3.063 111.833 108.800 -0.050 0.000 2.259 107 G HA2 -0.249 3.713 3.960 0.003 0.000 0.217 107 G HA3 -0.249 3.713 3.960 0.003 0.000 0.217 107 G C 0.295 175.146 174.900 -0.081 0.000 1.001 107 G CA 0.051 45.116 45.100 -0.058 0.000 0.627 107 G HN 0.523 nan 8.290 nan 0.000 0.501 108 E N -0.677 119.469 120.200 -0.090 0.000 2.869 108 E HA 0.721 5.073 4.350 0.003 0.000 0.258 108 E C 1.205 177.712 176.600 -0.155 0.000 1.354 108 E CA -0.566 55.761 56.400 -0.122 0.000 1.065 108 E CB 0.747 30.382 29.700 -0.109 0.000 1.215 108 E HN 0.161 nan 8.360 nan 0.000 0.659 109 R N -0.741 119.617 120.500 -0.237 0.000 2.688 109 R HA 0.102 4.444 4.340 0.003 0.000 0.236 109 R C -0.703 175.373 176.300 -0.373 0.000 0.981 109 R CA 0.132 55.988 56.100 -0.406 0.000 1.139 109 R CB 0.751 30.625 30.300 -0.710 0.000 1.677 109 R HN 0.396 nan 8.270 nan 0.000 0.554 110 Y N -0.364 120.041 120.300 0.175 0.000 2.409 110 Y HA 0.381 4.933 4.550 0.003 0.000 0.343 110 Y C -0.384 175.673 175.900 0.262 0.000 0.973 110 Y CA -1.351 56.933 58.100 0.306 0.000 1.064 110 Y CB 0.872 39.503 38.460 0.284 0.000 1.207 110 Y HN -0.144 nan 8.280 nan 0.000 0.452 111 F N 2.593 122.763 119.950 0.368 0.000 2.495 111 F HA 0.203 4.731 4.527 0.003 0.000 0.370 111 F C 1.021 176.948 175.800 0.212 0.000 1.117 111 F CA -0.064 58.069 58.000 0.221 0.000 1.060 111 F CB -0.191 38.907 39.000 0.165 0.000 1.065 111 F HN 0.587 nan 8.300 nan 0.000 0.571 112 A N 4.388 127.378 122.820 0.283 0.000 2.351 112 A HA 0.415 4.737 4.320 0.003 0.000 0.257 112 A C -0.568 177.132 177.584 0.194 0.000 1.087 112 A CA -0.723 51.488 52.037 0.289 0.000 0.798 112 A CB 0.507 19.697 19.000 0.316 0.000 1.033 112 A HN 0.655 nan 8.150 nan 0.000 0.488 113 L N 1.629 122.921 121.223 0.115 0.000 2.361 113 L HA 0.281 4.623 4.340 0.003 0.000 0.278 113 L C 0.548 177.463 176.870 0.074 0.000 1.113 113 L CA 0.192 55.071 54.840 0.066 0.000 0.849 113 L CB 0.809 42.861 42.059 -0.012 0.000 1.155 113 L HN 0.687 nan 8.230 nan 0.000 0.452 114 L N 4.047 125.321 121.223 0.085 0.000 2.638 114 L HA 0.413 4.754 4.340 0.003 0.000 0.232 114 L C -0.037 176.875 176.870 0.071 0.000 1.099 114 L CA 0.314 55.203 54.840 0.082 0.000 0.883 114 L CB -0.182 41.931 42.059 0.091 0.000 1.136 114 L HN 0.702 nan 8.230 nan 0.000 0.492 115 K N -0.799 119.634 120.400 0.056 0.000 2.565 115 K HA 0.444 4.765 4.320 0.003 0.000 0.251 115 K C -1.586 174.999 176.600 -0.026 0.000 0.956 115 K CA -0.489 55.817 56.287 0.032 0.000 0.809 115 K CB 1.861 34.384 32.500 0.038 0.000 1.267 115 K HN -0.264 nan 8.250 nan 0.000 0.438 116 V N 4.939 124.814 119.914 -0.065 0.000 2.338 116 V HA 0.078 4.199 4.120 0.003 0.000 0.255 116 V C 0.789 176.745 176.094 -0.230 0.000 1.082 116 V CA -0.338 61.835 62.300 -0.212 0.000 0.951 116 V CB 0.426 31.971 31.823 -0.463 0.000 1.102 116 V HN 0.778 nan 8.190 nan 0.000 0.489 117 N N 3.707 122.290 118.700 -0.196 0.000 2.182 117 N HA -0.005 4.737 4.740 0.003 0.000 0.186 117 N C 0.735 176.128 175.510 -0.195 0.000 1.036 117 N CA 1.142 54.080 53.050 -0.187 0.000 0.850 117 N CB 0.473 38.827 38.487 -0.221 0.000 1.010 117 N HN 0.680 nan 8.380 nan 0.000 0.432 118 E N -0.606 119.469 120.200 -0.208 0.000 2.320 118 E HA 0.450 4.802 4.350 0.003 0.000 0.264 118 E C -1.295 175.154 176.600 -0.252 0.000 0.923 118 E CA -0.813 55.469 56.400 -0.196 0.000 0.796 118 E CB 2.774 32.384 29.700 -0.150 0.000 1.262 118 E HN -0.198 nan 8.360 nan 0.000 0.428 119 V N 2.795 122.563 119.914 -0.244 0.000 2.567 119 V HA 0.145 4.267 4.120 0.003 0.000 0.298 119 V C -0.442 175.462 176.094 -0.315 0.000 1.047 119 V CA -0.814 61.326 62.300 -0.266 0.000 0.880 119 V CB 1.418 33.107 31.823 -0.223 0.000 1.009 119 V HN 0.704 nan 8.190 nan 0.000 0.429 120 N N 4.996 123.419 118.700 -0.463 0.000 2.727 120 N HA -0.238 4.504 4.740 0.003 0.000 0.249 120 N C 0.086 175.214 175.510 -0.636 0.000 1.048 120 N CA 1.178 53.833 53.050 -0.658 0.000 0.714 120 N CB -0.995 37.121 38.487 -0.618 0.000 0.959 120 N HN 0.860 nan 8.380 nan 0.000 0.544 121 F N -2.339 117.466 119.950 -0.242 0.000 3.091 121 F HA -0.259 4.270 4.527 0.003 0.000 0.288 121 F C 0.749 176.443 175.800 -0.177 0.000 0.907 121 F CA 1.078 58.966 58.000 -0.185 0.000 1.028 121 F CB -1.464 37.442 39.000 -0.156 0.000 1.022 121 F HN 0.329 nan 8.300 nan 0.000 0.665 122 D N -0.451 119.903 120.400 -0.076 0.000 2.643 122 D HA 0.274 4.916 4.640 0.003 0.000 0.283 122 D C -0.650 175.627 176.300 -0.039 0.000 1.242 122 D CA -0.817 53.169 54.000 -0.023 0.000 0.863 122 D CB 1.584 42.405 40.800 0.036 0.000 1.382 122 D HN 0.038 nan 8.370 nan 0.000 0.444 123 K N 1.207 121.604 120.400 -0.005 0.000 2.451 123 K HA 0.181 4.503 4.320 0.003 0.000 0.280 123 K C -1.883 174.694 176.600 -0.037 0.000 1.020 123 K CA -1.102 55.172 56.287 -0.022 0.000 1.008 123 K CB 0.439 32.943 32.500 0.006 0.000 0.917 123 K HN 0.091 nan 8.250 nan 0.000 0.478 124 P HA -0.112 nan 4.420 nan 0.000 0.249 124 P C -0.479 176.832 177.300 0.019 0.000 1.227 124 P CA 0.971 63.946 63.100 -0.207 0.000 0.753 124 P CB 0.114 31.540 31.700 -0.457 0.000 0.966 125 E N -0.030 120.216 120.200 0.077 0.000 3.406 125 E HA 0.284 4.636 4.350 0.003 0.000 0.210 125 E C -0.600 176.051 176.600 0.085 0.000 1.167 125 E CA -0.333 56.146 56.400 0.132 0.000 1.132 125 E CB -0.442 29.327 29.700 0.115 0.000 1.309 125 E HN -0.002 nan 8.360 nan 0.000 0.424 130 K N 0.600 120.944 120.400 -0.093 0.000 2.149 130 K HA 0.439 4.761 4.320 0.003 0.000 0.245 130 K C 0.312 176.865 176.600 -0.080 0.000 1.024 130 K CA -0.199 56.049 56.287 -0.064 0.000 0.899 130 K CB 1.236 33.705 32.500 -0.052 0.000 1.038 130 K HN 0.295 nan 8.250 nan 0.000 0.496 131 I N 2.622 123.159 120.570 -0.054 0.000 2.365 131 I HA -0.028 4.143 4.170 0.003 0.000 0.291 131 I C 1.546 177.568 176.117 -0.159 0.000 1.004 131 I CA -0.190 61.053 61.300 -0.095 0.000 1.311 131 I CB 1.070 39.086 38.000 0.027 0.000 1.401 131 I HN 0.609 nan 8.210 nan 0.000 0.491 132 L N 6.065 127.096 121.223 -0.320 0.000 2.103 132 L HA -0.268 4.074 4.340 0.003 0.000 0.215 132 L C 1.853 178.585 176.870 -0.230 0.000 1.080 132 L CA 2.224 56.865 54.840 -0.331 0.000 0.764 132 L CB -0.300 41.468 42.059 -0.485 0.000 0.890 132 L HN 0.514 nan 8.230 nan 0.000 0.435 133 F N 0.590 120.524 119.950 -0.027 0.000 2.494 133 F HA -0.103 4.426 4.527 0.004 0.000 0.298 133 F C 1.631 177.420 175.800 -0.018 0.000 1.106 133 F CA 0.916 58.903 58.000 -0.022 0.000 1.452 133 F CB -0.627 38.363 39.000 -0.017 0.000 1.085 133 F HN 0.425 nan 8.300 nan 0.000 0.569 134 E N -0.346 119.919 120.200 0.109 0.000 3.846 134 E HA 0.241 4.592 4.350 0.003 0.000 0.216 134 E C -1.044 175.566 176.600 0.018 0.000 1.092 134 E CA -0.436 56.001 56.400 0.062 0.000 1.370 134 E CB -0.476 29.259 29.700 0.059 0.000 1.227 134 E HN 0.153 nan 8.360 nan 0.000 0.442 135 N N 1.160 119.864 118.700 0.006 0.000 2.354 135 N HA 0.348 5.090 4.740 0.003 0.000 0.287 135 N C -0.551 174.957 175.510 -0.003 0.000 1.016 135 N CA -0.574 52.469 53.050 -0.011 0.000 0.871 135 N CB 1.755 40.221 38.487 -0.034 0.000 1.299 135 N HN 0.170 nan 8.380 nan 0.000 0.482 136 L N 0.892 122.113 121.223 -0.003 0.000 2.483 136 L HA 0.244 4.586 4.340 0.003 0.000 0.276 136 L C 0.178 177.046 176.870 -0.002 0.000 1.213 136 L CA 0.288 55.127 54.840 -0.000 0.000 0.843 136 L CB 0.222 42.280 42.059 -0.001 0.000 1.107 136 L HN 0.521 nan 8.230 nan 0.000 0.487 137 T N 1.849 116.404 114.554 0.001 0.000 3.141 137 T HA 0.335 4.687 4.350 0.003 0.000 0.377 137 T C -2.191 172.514 174.700 0.008 0.000 1.258 137 T CA -1.036 61.066 62.100 0.003 0.000 1.263 137 T CB 0.900 69.768 68.868 0.001 0.000 1.066 137 T HN 0.351 nan 8.240 nan 0.000 0.546 138 P HA 0.222 nan 4.420 nan 0.000 0.271 138 P C 0.641 177.954 177.300 0.021 0.000 1.233 138 P CA -0.554 62.550 63.100 0.007 0.000 0.789 138 P CB 0.728 32.428 31.700 0.001 0.000 0.951 139 L N 1.056 122.280 121.223 0.000 0.000 2.786 139 L HA -0.116 4.226 4.340 0.003 0.000 0.250 139 L C 1.220 178.060 176.870 -0.050 0.000 1.151 139 L CA 0.978 55.816 54.840 -0.003 0.000 0.910 139 L CB -1.543 40.492 42.059 -0.039 0.000 1.082 139 L HN 0.706 nan 8.230 nan 0.000 0.433 140 H N -2.528 116.526 119.070 -0.027 0.000 4.653 140 H HA -0.381 4.177 4.556 0.003 0.000 0.118 140 H C 1.381 176.691 175.328 -0.031 0.000 0.678 140 H CA 0.937 56.965 56.048 -0.033 0.000 1.231 140 H CB -1.592 28.145 29.762 -0.041 0.000 0.721 140 H HN 0.233 nan 8.280 nan 0.000 0.541 141 A N 1.142 123.542 122.820 -0.700 0.000 2.259 141 A HA -0.092 4.230 4.320 0.003 0.000 0.212 141 A C 1.799 179.254 177.584 -0.215 0.000 1.178 141 A CA 1.085 52.781 52.037 -0.568 0.000 0.734 141 A CB -0.867 17.887 19.000 -0.410 0.000 0.774 141 A HN 0.899 nan 8.150 nan 0.000 0.481 142 N N -0.667 117.956 118.700 -0.129 0.000 2.471 142 N HA 0.106 4.848 4.740 0.003 0.000 0.205 142 N C -0.101 175.391 175.510 -0.029 0.000 1.251 142 N CA 0.783 53.798 53.050 -0.059 0.000 0.843 142 N CB -0.061 38.403 38.487 -0.038 0.000 1.044 142 N HN 0.069 nan 8.380 nan 0.000 0.461 143 S N -0.376 115.311 115.700 -0.021 0.000 2.392 143 S HA 0.201 4.673 4.470 0.003 0.000 0.246 143 S C -1.367 173.233 174.600 0.001 0.000 0.999 143 S CA -0.900 57.299 58.200 -0.003 0.000 1.059 143 S CB 0.415 63.621 63.200 0.009 0.000 1.194 143 S HN 0.315 nan 8.310 nan 0.000 0.421 144 R N 3.730 124.219 120.500 -0.019 0.000 2.500 144 R HA 0.627 4.969 4.340 0.003 0.000 0.277 144 R C -1.246 174.999 176.300 -0.091 0.000 1.026 144 R CA -0.461 55.624 56.100 -0.025 0.000 1.058 144 R CB 0.697 30.989 30.300 -0.013 0.000 1.078 144 R HN 0.678 nan 8.270 nan 0.000 0.509 145 L N 4.007 125.153 121.223 -0.128 0.000 2.372 145 L HA 0.478 4.820 4.340 0.003 0.000 0.273 145 L C -0.051 176.800 176.870 -0.032 0.000 0.989 145 L CA -0.645 54.000 54.840 -0.326 0.000 0.841 145 L CB 1.848 43.621 42.059 -0.476 0.000 1.225 145 L HN 0.471 nan 8.230 nan 0.000 0.414 146 R N 3.142 123.746 120.500 0.172 0.000 2.349 146 R HA 0.620 4.962 4.340 0.003 0.000 0.299 146 R C -0.239 176.199 176.300 0.230 0.000 1.027 146 R CA -0.339 55.866 56.100 0.175 0.000 0.958 146 R CB 0.830 31.211 30.300 0.135 0.000 1.047 146 R HN 0.427 nan 8.270 nan 0.000 0.468 153 S N -0.442 115.252 115.700 -0.010 0.000 2.585 153 S HA 0.400 4.872 4.470 0.003 0.000 0.273 153 S C 1.672 176.270 174.600 -0.004 0.000 1.339 153 S CA 0.715 58.906 58.200 -0.015 0.000 1.028 153 S CB 1.371 64.549 63.200 -0.036 0.000 0.906 153 S HN 0.708 nan 8.310 nan 0.000 0.528 154 T N -2.002 112.554 114.554 0.004 0.000 3.113 154 T HA -0.032 4.320 4.350 0.003 0.000 0.263 154 T C 1.277 175.989 174.700 0.019 0.000 1.143 154 T CA 0.939 63.051 62.100 0.019 0.000 1.090 154 T CB -0.463 68.425 68.868 0.034 0.000 0.922 154 T HN 0.817 nan 8.240 nan 0.000 0.521 155 E N 1.527 121.724 120.200 -0.004 0.000 2.072 155 E HA -0.206 4.145 4.350 0.003 0.000 0.190 155 E C 1.776 178.371 176.600 -0.008 0.000 0.982 155 E CA 1.235 57.624 56.400 -0.018 0.000 0.803 155 E CB -0.291 29.382 29.700 -0.045 0.000 0.755 155 E HN 0.506 nan 8.360 nan 0.000 0.453 156 D N 0.064 120.460 120.400 -0.007 0.000 2.350 156 D HA -0.090 4.552 4.640 0.003 0.000 0.216 156 D C 1.964 178.279 176.300 0.026 0.000 0.968 156 D CA 0.349 54.354 54.000 0.009 0.000 0.894 156 D CB -0.049 40.757 40.800 0.010 0.000 0.909 156 D HN 0.236 nan 8.370 nan 0.000 0.520 157 L N -0.370 120.869 121.223 0.028 0.000 2.079 157 L HA -0.179 4.163 4.340 0.003 0.000 0.210 157 L C 2.330 179.228 176.870 0.047 0.000 1.081 157 L CA 1.279 56.141 54.840 0.037 0.000 0.752 157 L CB -0.537 41.547 42.059 0.042 0.000 0.896 157 L HN 0.124 nan 8.230 nan 0.000 0.433 158 T N -0.382 114.201 114.554 0.048 0.000 2.777 158 T HA -0.132 4.220 4.350 0.003 0.000 0.266 158 T C 1.921 176.654 174.700 0.057 0.000 1.040 158 T CA 1.246 63.379 62.100 0.055 0.000 1.141 158 T CB -0.172 68.722 68.868 0.043 0.000 0.868 158 T HN 0.453 nan 8.240 nan 0.000 0.444 159 A N 1.505 124.355 122.820 0.051 0.000 2.070 159 A HA -0.088 4.234 4.320 0.003 0.000 0.220 159 A C 2.351 179.974 177.584 0.065 0.000 1.159 159 A CA 1.030 53.103 52.037 0.060 0.000 0.656 159 A CB -0.255 18.782 19.000 0.061 0.000 0.800 159 A HN 0.201 nan 8.150 nan 0.000 0.453 160 R N -0.464 120.072 120.500 0.060 0.000 2.075 160 R HA -0.038 4.304 4.340 0.003 0.000 0.220 160 R C 2.272 178.616 176.300 0.074 0.000 1.118 160 R CA 1.586 57.722 56.100 0.060 0.000 0.986 160 R CB -1.479 28.848 30.300 0.046 0.000 0.884 160 R HN 0.596 nan 8.270 nan 0.000 0.439 161 V N -0.298 119.664 119.914 0.080 0.000 2.490 161 V HA -0.123 3.999 4.120 0.003 0.000 0.250 161 V C 2.312 178.500 176.094 0.157 0.000 1.061 161 V CA 1.434 63.805 62.300 0.119 0.000 1.064 161 V CB -0.907 30.983 31.823 0.111 0.000 0.670 161 V HN 0.117 nan 8.190 nan 0.000 0.461 162 L N 0.200 121.489 121.223 0.110 0.000 2.141 162 L HA -0.106 4.236 4.340 0.003 0.000 0.209 162 L C 2.393 179.306 176.870 0.071 0.000 1.094 162 L CA 1.967 56.860 54.840 0.089 0.000 0.763 162 L CB -0.509 41.593 42.059 0.071 0.000 0.908 162 L HN 0.291 nan 8.230 nan 0.000 0.437 163 D N -0.393 120.051 120.400 0.073 0.000 2.178 163 D HA -0.126 4.516 4.640 0.003 0.000 0.202 163 D C 2.222 178.547 176.300 0.042 0.000 0.974 163 D CA 1.313 55.344 54.000 0.052 0.000 0.841 163 D CB 0.112 40.944 40.800 0.053 0.000 0.953 163 D HN 0.407 nan 8.370 nan 0.000 0.478 164 L N 0.182 121.463 121.223 0.096 0.000 2.131 164 L HA 0.041 4.383 4.340 0.003 0.000 0.206 164 L C 2.446 179.360 176.870 0.073 0.000 1.087 164 L CA 0.768 55.688 54.840 0.134 0.000 0.767 164 L CB -0.272 41.950 42.059 0.271 0.000 0.917 164 L HN -0.092 nan 8.230 nan 0.000 0.441 165 A N 0.033 122.883 122.820 0.049 0.000 1.843 165 A HA -0.002 4.320 4.320 0.003 0.000 0.213 165 A C 1.516 179.001 177.584 -0.166 0.000 1.239 165 A CA 1.070 52.957 52.037 -0.250 0.000 0.606 165 A CB -0.445 18.452 19.000 -0.173 0.000 0.903 165 A HN 0.360 nan 8.150 nan 0.000 0.455 166 S N 0.406 116.071 115.700 -0.058 0.000 2.080 166 S HA 0.460 4.932 4.470 0.003 0.000 0.162 166 S C -3.021 171.579 174.600 -0.000 0.000 1.618 166 S CA -1.530 56.653 58.200 -0.028 0.000 1.200 166 S CB 0.600 63.803 63.200 0.006 0.000 1.135 166 S HN 0.236 nan 8.310 nan 0.000 0.455 167 P HA 0.106 nan 4.420 nan 0.000 0.256 167 P C 0.007 177.324 177.300 0.029 0.000 1.189 167 P CA 0.163 63.265 63.100 0.004 0.000 0.808 167 P CB 0.065 31.752 31.700 -0.021 0.000 0.793 168 I N 2.298 122.891 120.570 0.037 0.000 2.823 168 I HA 0.462 4.634 4.170 0.003 0.000 0.290 168 I C 1.466 177.620 176.117 0.063 0.000 1.091 168 I CA 0.261 61.590 61.300 0.047 0.000 1.365 168 I CB 0.686 38.700 38.000 0.023 0.000 1.427 168 I HN 0.376 nan 8.210 nan 0.000 0.583 169 G N 2.859 111.732 108.800 0.123 0.000 2.870 169 G HA2 0.482 4.444 3.960 0.003 0.000 0.299 169 G HA3 0.482 4.444 3.960 0.003 0.000 0.299 169 G C -1.316 173.612 174.900 0.047 0.000 1.324 169 G CA -0.872 44.333 45.100 0.174 0.000 0.808 169 G HN 0.490 nan 8.290 nan 0.000 0.535 170 R N -0.171 120.395 120.500 0.110 0.000 2.220 170 R HA 0.482 4.824 4.340 0.003 0.000 0.340 170 R C 0.900 177.167 176.300 -0.056 0.000 1.076 170 R CA 1.156 57.254 56.100 -0.003 0.000 0.920 170 R CB 0.245 30.552 30.300 0.011 0.000 1.062 170 R HN 1.447 nan 8.270 nan 0.000 0.469 171 G N 2.265 110.893 108.800 -0.287 0.000 2.168 171 G HA2 -0.203 3.759 3.960 0.003 0.000 0.197 171 G HA3 -0.203 3.759 3.960 0.003 0.000 0.197 171 G C -0.042 174.428 174.900 -0.717 0.000 0.997 171 G CA -0.638 44.245 45.100 -0.362 0.000 0.658 171 G HN 0.496 nan 8.290 nan 0.000 0.513 172 Q N -0.097 119.153 119.800 -0.917 0.000 2.386 172 Q HA 0.209 4.551 4.340 0.003 0.000 0.282 172 Q C 0.638 176.439 176.000 -0.330 0.000 1.050 172 Q CA 0.272 55.683 55.803 -0.654 0.000 0.918 172 Q CB 0.622 29.172 28.738 -0.314 0.000 1.266 172 Q HN 0.480 nan 8.270 nan 0.000 0.423 173 R N 1.186 121.535 120.500 -0.251 0.000 2.860 173 R HA 0.338 4.680 4.340 0.003 0.000 0.282 173 R C -0.318 175.920 176.300 -0.104 0.000 1.408 173 R CA -0.188 55.703 56.100 -0.349 0.000 1.636 173 R CB 0.096 30.084 30.300 -0.519 0.000 1.187 173 R HN 0.660 nan 8.270 nan 0.000 0.611 174 G N 1.501 110.339 108.800 0.062 0.000 2.444 174 G HA2 0.365 4.326 3.960 0.003 0.000 0.268 174 G HA3 0.365 4.326 3.960 0.003 0.000 0.268 174 G C -1.129 173.979 174.900 0.348 0.000 1.203 174 G CA -0.442 44.763 45.100 0.175 0.000 0.835 174 G HN 0.347 nan 8.290 nan 0.000 0.543 175 L N 2.980 124.352 121.223 0.247 0.000 2.427 175 L HA 0.372 4.714 4.340 0.003 0.000 0.264 175 L C -0.437 176.457 176.870 0.040 0.000 0.989 175 L CA -0.709 54.233 54.840 0.170 0.000 0.865 175 L CB 1.336 43.520 42.059 0.209 0.000 1.209 175 L HN 0.327 nan 8.230 nan 0.000 0.430 176 I N 5.908 126.478 120.570 -0.001 0.000 2.372 176 I HA 0.100 4.272 4.170 0.003 0.000 0.298 176 I C 0.184 176.222 176.117 -0.131 0.000 1.137 176 I CA 0.013 61.282 61.300 -0.051 0.000 1.314 176 I CB 0.451 38.434 38.000 -0.029 0.000 1.444 176 I HN 0.158 nan 8.210 nan 0.000 0.541 177 V N 6.431 126.204 119.914 -0.234 0.000 2.508 177 V HA 0.549 4.671 4.120 0.003 0.000 0.281 177 V C 0.634 176.578 176.094 -0.250 0.000 1.041 177 V CA -0.290 61.793 62.300 -0.363 0.000 1.016 177 V CB 1.006 32.370 31.823 -0.765 0.000 0.984 177 V HN 0.867 nan 8.190 nan 0.000 0.478 178 A N 7.450 130.140 122.820 -0.218 0.000 2.488 178 A HA 0.893 5.215 4.320 0.003 0.000 0.298 178 A C -3.066 174.439 177.584 -0.133 0.000 1.044 178 A CA -1.540 50.417 52.037 -0.134 0.000 0.693 178 A CB 2.116 21.057 19.000 -0.099 0.000 1.272 178 A HN 0.608 nan 8.150 nan 0.000 0.402 179 P HA 0.538 nan 4.420 nan 0.000 0.278 179 P C -2.753 174.510 177.300 -0.061 0.000 1.266 179 P CA -1.590 61.465 63.100 -0.074 0.000 0.807 179 P CB -0.195 31.479 31.700 -0.044 0.000 1.094 180 P HA 0.112 nan 4.420 nan 0.000 0.271 180 P C -0.717 176.564 177.300 -0.032 0.000 1.216 180 P CA -0.014 63.057 63.100 -0.049 0.000 0.776 180 P CB 0.049 31.719 31.700 -0.050 0.000 0.881 181 K N 1.245 121.628 120.400 -0.029 0.000 3.974 181 K HA -0.096 4.226 4.320 0.003 0.000 0.280 181 K C -0.011 176.590 176.600 0.002 0.000 0.949 181 K CA 0.706 56.984 56.287 -0.014 0.000 0.817 181 K CB -2.020 30.474 32.500 -0.010 0.000 1.535 181 K HN 0.625 nan 8.250 nan 0.000 0.444 182 A N 0.538 123.359 122.820 0.001 0.000 2.596 182 A HA 0.517 4.839 4.320 0.003 0.000 0.276 182 A C 0.827 178.425 177.584 0.024 0.000 0.962 182 A CA 0.557 52.607 52.037 0.020 0.000 1.010 182 A CB 0.692 19.698 19.000 0.009 0.000 1.220 182 A HN 1.165 nan 8.150 nan 0.000 0.549 183 G N 0.752 109.556 108.800 0.006 0.000 2.291 183 G HA2 -0.262 3.700 3.960 0.003 0.000 0.271 183 G HA3 -0.262 3.700 3.960 0.003 0.000 0.271 183 G C 0.653 175.545 174.900 -0.012 0.000 1.099 183 G CA 0.772 45.868 45.100 -0.007 0.000 0.919 183 G HN 0.667 nan 8.290 nan 0.000 0.496 184 K N -0.992 119.394 120.400 -0.023 0.000 2.128 184 K HA 0.031 4.353 4.320 0.003 0.000 0.202 184 K C 2.502 179.085 176.600 -0.028 0.000 1.050 184 K CA 1.490 57.760 56.287 -0.029 0.000 0.966 184 K CB -0.087 32.386 32.500 -0.044 0.000 0.759 184 K HN 0.291 nan 8.250 nan 0.000 0.454 185 T N 1.515 116.050 114.554 -0.031 0.000 2.701 185 T HA -0.092 4.260 4.350 0.003 0.000 0.263 185 T C 1.806 176.488 174.700 -0.029 0.000 1.040 185 T CA 1.469 63.552 62.100 -0.029 0.000 1.147 185 T CB -0.072 68.777 68.868 -0.032 0.000 0.865 185 T HN 0.211 nan 8.240 nan 0.000 0.426 186 M N 0.406 119.983 119.600 -0.039 0.000 2.374 186 M HA 0.068 4.550 4.480 0.003 0.000 0.264 186 M C 2.199 178.481 176.300 -0.029 0.000 1.067 186 M CA 0.923 56.195 55.300 -0.047 0.000 1.103 186 M CB -0.324 32.228 32.600 -0.081 0.000 1.402 186 M HN 0.211 nan 8.290 nan 0.000 0.444 187 L N 0.188 121.402 121.223 -0.016 0.000 2.027 187 L HA -0.203 4.139 4.340 0.003 0.000 0.206 187 L C 2.212 179.086 176.870 0.006 0.000 1.074 187 L CA 1.238 56.078 54.840 0.001 0.000 0.745 187 L CB -0.147 41.916 42.059 0.007 0.000 0.898 187 L HN 0.302 nan 8.230 nan 0.000 0.433 188 L N -0.710 120.513 121.223 0.001 0.000 2.046 188 L HA -0.269 4.073 4.340 0.003 0.000 0.208 188 L C 2.684 179.559 176.870 0.009 0.000 1.077 188 L CA 1.367 56.211 54.840 0.008 0.000 0.747 188 L CB -0.408 41.652 42.059 0.002 0.000 0.896 188 L HN 0.379 nan 8.230 nan 0.000 0.432 189 Q N -0.617 119.182 119.800 -0.003 0.000 2.124 189 Q HA -0.229 4.113 4.340 0.003 0.000 0.202 189 Q C 2.002 178.000 176.000 -0.003 0.000 0.977 189 Q CA 1.381 57.181 55.803 -0.006 0.000 0.850 189 Q CB -0.253 28.472 28.738 -0.021 0.000 0.901 189 Q HN 0.490 nan 8.270 nan 0.000 0.429 190 N N 0.938 119.637 118.700 -0.002 0.000 2.106 190 N HA -0.144 4.597 4.740 0.003 0.000 0.188 190 N C 1.747 177.273 175.510 0.027 0.000 1.029 190 N CA 0.996 54.049 53.050 0.004 0.000 0.848 190 N CB 0.074 38.565 38.487 0.006 0.000 1.007 190 N HN 0.154 nan 8.380 nan 0.000 0.423 191 I N 1.724 122.315 120.570 0.034 0.000 2.163 191 I HA -0.206 3.966 4.170 0.003 0.000 0.243 191 I C 2.523 178.676 176.117 0.060 0.000 1.085 191 I CA 1.055 62.386 61.300 0.052 0.000 1.347 191 I CB -1.702 36.326 38.000 0.048 0.000 1.044 191 I HN 0.097 nan 8.210 nan 0.000 0.408 192 A N -0.151 122.697 122.820 0.046 0.000 1.902 192 A HA -0.256 4.066 4.320 0.003 0.000 0.217 192 A C 2.293 179.908 177.584 0.052 0.000 1.181 192 A CA 1.638 53.704 52.037 0.048 0.000 0.623 192 A CB -0.730 18.290 19.000 0.033 0.000 0.818 192 A HN 0.492 nan 8.150 nan 0.000 0.443 193 Q N -1.027 118.795 119.800 0.037 0.000 2.369 193 Q HA -0.044 4.298 4.340 0.003 0.000 0.206 193 Q C 2.113 178.153 176.000 0.066 0.000 0.963 193 Q CA 1.142 56.962 55.803 0.029 0.000 0.894 193 Q CB -0.038 28.692 28.738 -0.014 0.000 0.965 193 Q HN 0.647 nan 8.270 nan 0.000 0.475 194 S N -0.705 115.049 115.700 0.091 0.000 2.427 194 S HA 0.023 4.495 4.470 0.003 0.000 0.224 194 S C 1.698 176.399 174.600 0.168 0.000 1.047 194 S CA 0.083 58.372 58.200 0.149 0.000 0.953 194 S CB 0.078 63.354 63.200 0.127 0.000 0.824 194 S HN 0.322 nan 8.310 nan 0.000 0.502 195 I N 2.533 123.197 120.570 0.156 0.000 2.163 195 I HA -0.155 4.017 4.170 0.003 0.000 0.243 195 I C 2.722 178.923 176.117 0.139 0.000 1.085 195 I CA 1.630 63.042 61.300 0.186 0.000 1.347 195 I CB -1.749 36.325 38.000 0.122 0.000 1.044 195 I HN 0.355 nan 8.210 nan 0.000 0.408 196 A N -0.043 122.840 122.820 0.105 0.000 1.854 196 A HA -0.258 4.063 4.320 0.003 0.000 0.214 196 A C 2.335 179.963 177.584 0.074 0.000 1.192 196 A CA 1.388 53.472 52.037 0.078 0.000 0.611 196 A CB -1.201 17.841 19.000 0.070 0.000 0.832 196 A HN 0.515 nan 8.150 nan 0.000 0.442 197 Y N -0.290 119.990 120.300 -0.034 0.000 2.571 197 Y HA 0.006 4.558 4.550 0.003 0.000 0.294 197 Y C 1.868 177.702 175.900 -0.110 0.000 1.141 197 Y CA 1.484 59.550 58.100 -0.057 0.000 1.308 197 Y CB 0.022 38.456 38.460 -0.043 0.000 1.002 197 Y HN 0.315 nan 8.280 nan 0.000 0.551 198 N N -1.224 117.311 118.700 -0.275 0.000 2.564 198 N HA 0.003 4.745 4.740 0.003 0.000 0.202 198 N C -0.594 174.489 175.510 -0.712 0.000 1.052 198 N CA 0.591 53.283 53.050 -0.596 0.000 0.872 198 N CB 0.374 38.502 38.487 -0.597 0.000 1.303 198 N HN 0.357 nan 8.380 nan 0.000 0.440 199 H N -0.010 119.032 119.070 -0.046 0.000 2.448 199 H HA 0.326 4.884 4.556 0.003 0.000 0.237 199 H C -2.030 173.282 175.328 -0.027 0.000 1.391 199 H CA -1.302 54.725 56.048 -0.036 0.000 1.477 199 H CB 1.677 31.430 29.762 -0.016 0.000 1.520 199 H HN 0.156 nan 8.280 nan 0.000 0.502 200 P HA -0.088 nan 4.420 nan 0.000 0.236 200 P C 1.368 178.670 177.300 0.004 0.000 1.177 200 P CA 0.613 63.716 63.100 0.006 0.000 0.773 200 P CB 0.363 32.046 31.700 -0.027 0.000 0.878 201 D N -0.871 119.539 120.400 0.017 0.000 2.218 201 D HA -0.110 4.532 4.640 0.003 0.000 0.204 201 D C 0.056 176.358 176.300 0.004 0.000 0.976 201 D CA 0.462 54.465 54.000 0.005 0.000 0.853 201 D CB -0.928 39.881 40.800 0.014 0.000 0.939 201 D HN 0.106 nan 8.370 nan 0.000 0.481 202 C N 1.625 120.940 119.300 0.025 0.000 2.452 202 C HA 0.382 4.844 4.460 0.003 0.000 0.379 202 C C 0.609 175.605 174.990 0.010 0.000 1.275 202 C CA -1.017 58.010 59.018 0.015 0.000 2.056 202 C CB 1.100 28.853 27.740 0.021 0.000 2.506 202 C HN 0.058 nan 8.230 nan 0.000 0.560 203 V N 5.174 125.090 119.914 0.003 0.000 2.427 203 V HA 0.140 4.262 4.120 0.003 0.000 0.268 203 V C 0.098 176.206 176.094 0.023 0.000 1.046 203 V CA 0.013 62.317 62.300 0.006 0.000 0.970 203 V CB 0.559 32.390 31.823 0.014 0.000 1.001 203 V HN 0.661 nan 8.190 nan 0.000 0.476 204 L N 7.424 128.664 121.223 0.028 0.000 2.275 204 L HA 0.623 4.965 4.340 0.003 0.000 0.288 204 L C -0.222 176.678 176.870 0.050 0.000 1.046 204 L CA 0.220 55.084 54.840 0.040 0.000 0.805 204 L CB 1.146 43.230 42.059 0.042 0.000 1.193 204 L HN 0.629 nan 8.230 nan 0.000 0.426 205 M N 5.904 125.541 119.600 0.062 0.000 2.053 205 M HA 0.367 4.849 4.480 0.003 0.000 0.297 205 M C -1.078 175.274 176.300 0.086 0.000 0.921 205 M CA -0.607 54.741 55.300 0.080 0.000 0.918 205 M CB 1.824 34.484 32.600 0.099 0.000 1.499 205 M HN 0.219 nan 8.290 nan 0.000 0.422 206 V N 4.321 124.278 119.914 0.071 0.000 2.432 206 V HA 0.286 4.408 4.120 0.003 0.000 0.271 206 V C -0.476 175.664 176.094 0.076 0.000 1.046 206 V CA -0.519 61.821 62.300 0.066 0.000 0.945 206 V CB 1.266 33.115 31.823 0.043 0.000 0.992 206 V HN 0.597 nan 8.190 nan 0.000 0.471 207 L N 7.699 128.975 121.223 0.088 0.000 2.316 207 L HA 0.582 4.924 4.340 0.003 0.000 0.280 207 L C -0.613 176.280 176.870 0.038 0.000 1.006 207 L CA 0.098 54.991 54.840 0.088 0.000 0.836 207 L CB 1.105 43.254 42.059 0.149 0.000 1.221 207 L HN 0.519 nan 8.230 nan 0.000 0.418 208 L N 6.367 127.606 121.223 0.026 0.000 2.296 208 L HA 0.579 4.921 4.340 0.003 0.000 0.286 208 L C -0.529 176.341 176.870 -0.000 0.000 1.023 208 L CA -0.415 54.426 54.840 0.002 0.000 0.812 208 L CB 1.442 43.505 42.059 0.006 0.000 1.223 208 L HN 0.482 nan 8.230 nan 0.000 0.421 209 I N 2.894 123.442 120.570 -0.036 0.000 2.433 209 I HA 0.303 4.475 4.170 0.003 0.000 0.292 209 I C -0.091 175.968 176.117 -0.096 0.000 1.001 209 I CA -0.237 61.033 61.300 -0.050 0.000 1.119 209 I CB 1.683 39.622 38.000 -0.100 0.000 1.289 209 I HN 0.659 nan 8.210 nan 0.000 0.438 210 D N 2.842 123.185 120.400 -0.095 0.000 3.068 210 D HA -0.185 4.457 4.640 0.003 0.000 0.218 210 D C 0.175 176.511 176.300 0.060 0.000 1.145 210 D CA 0.947 54.872 54.000 -0.125 0.000 0.896 210 D CB -0.512 40.113 40.800 -0.292 0.000 1.105 210 D HN 0.636 nan 8.370 nan 0.000 0.423 211 E N 0.135 120.377 120.200 0.070 0.000 2.374 211 E HA 0.311 4.663 4.350 0.003 0.000 0.260 211 E C 0.167 176.889 176.600 0.203 0.000 1.101 211 E CA -0.227 56.229 56.400 0.092 0.000 0.907 211 E CB 0.606 30.331 29.700 0.041 0.000 1.014 211 E HN 0.169 nan 8.360 nan 0.000 0.427 212 R N 4.127 124.753 120.500 0.211 0.000 2.590 212 R HA 0.069 4.411 4.340 0.003 0.000 0.274 212 R C -1.687 174.686 176.300 0.122 0.000 1.061 212 R CA -1.079 55.190 56.100 0.281 0.000 1.081 212 R CB 0.046 30.460 30.300 0.189 0.000 0.984 212 R HN 0.522 nan 8.270 nan 0.000 0.448 213 P HA -0.257 nan 4.420 nan 0.000 0.214 213 P C 0.918 178.225 177.300 0.012 0.000 1.163 213 P CA 1.359 64.458 63.100 -0.002 0.000 0.889 213 P CB 0.117 31.794 31.700 -0.038 0.000 0.790 214 E N 0.184 120.401 120.200 0.028 0.000 2.268 214 E HA -0.215 4.137 4.350 0.003 0.000 0.195 214 E C 1.709 178.316 176.600 0.012 0.000 0.995 214 E CA 1.273 57.683 56.400 0.016 0.000 0.836 214 E CB -0.724 28.987 29.700 0.019 0.000 0.763 214 E HN 0.216 nan 8.360 nan 0.000 0.491 215 E N 0.920 121.132 120.200 0.021 0.000 2.216 215 E HA -0.032 4.320 4.350 0.003 0.000 0.192 215 E C 2.055 178.658 176.600 0.006 0.000 0.988 215 E CA 0.584 56.991 56.400 0.012 0.000 0.834 215 E CB 0.060 29.770 29.700 0.017 0.000 0.772 215 E HN 0.124 nan 8.360 nan 0.000 0.479 216 V N 0.138 120.056 119.914 0.008 0.000 2.295 216 V HA -0.275 3.847 4.120 0.003 0.000 0.246 216 V C 2.157 178.247 176.094 -0.007 0.000 1.049 216 V CA 2.193 64.492 62.300 -0.000 0.000 1.024 216 V CB -0.892 30.928 31.823 -0.005 0.000 0.648 216 V HN 0.333 nan 8.190 nan 0.000 0.447 217 T N -0.379 114.170 114.554 -0.008 0.000 2.684 217 T HA -0.281 4.071 4.350 0.003 0.000 0.267 217 T C 1.865 176.558 174.700 -0.011 0.000 1.036 217 T CA 2.029 64.122 62.100 -0.012 0.000 1.148 217 T CB -0.229 68.632 68.868 -0.011 0.000 0.863 217 T HN 0.675 nan 8.240 nan 0.000 0.436 218 E N 0.286 120.480 120.200 -0.010 0.000 2.047 218 E HA -0.139 4.213 4.350 0.003 0.000 0.191 218 E C 2.189 178.781 176.600 -0.013 0.000 0.987 218 E CA 0.993 57.386 56.400 -0.012 0.000 0.799 218 E CB -0.179 29.512 29.700 -0.014 0.000 0.752 218 E HN 0.285 nan 8.360 nan 0.000 0.449 219 M N 0.873 120.468 119.600 -0.009 0.000 2.213 219 M HA -0.158 4.324 4.480 0.003 0.000 0.263 219 M C 2.006 178.302 176.300 -0.006 0.000 1.062 219 M CA 1.616 56.912 55.300 -0.007 0.000 1.105 219 M CB -0.017 32.581 32.600 -0.003 0.000 1.385 219 M HN 0.094 nan 8.290 nan 0.000 0.417 220 Q N -0.857 118.938 119.800 -0.008 0.000 2.230 220 Q HA -0.075 4.267 4.340 0.003 0.000 0.202 220 Q C 1.840 177.833 176.000 -0.011 0.000 0.963 220 Q CA 1.153 56.950 55.803 -0.010 0.000 0.866 220 Q CB 0.163 28.892 28.738 -0.015 0.000 0.931 220 Q HN 0.510 nan 8.270 nan 0.000 0.452 221 R N -0.914 119.579 120.500 -0.012 0.000 2.237 221 R HA 0.141 4.482 4.340 0.003 0.000 0.195 221 R C 1.765 178.057 176.300 -0.013 0.000 0.956 221 R CA 0.245 56.337 56.100 -0.013 0.000 1.029 221 R CB 0.421 30.712 30.300 -0.015 0.000 0.972 221 R HN 0.237 nan 8.270 nan 0.000 0.493 222 L N 0.321 121.536 121.223 -0.013 0.000 2.416 222 L HA 0.154 4.496 4.340 0.003 0.000 0.216 222 L C 0.287 177.151 176.870 -0.009 0.000 1.098 222 L CA 0.178 55.009 54.840 -0.015 0.000 0.840 222 L CB 0.462 42.509 42.059 -0.020 0.000 0.981 222 L HN -0.127 nan 8.230 nan 0.000 0.462 223 V N 1.146 121.058 119.914 -0.003 0.000 2.383 223 V HA 0.108 4.230 4.120 0.003 0.000 0.275 223 V C 0.391 176.489 176.094 0.007 0.000 1.036 223 V CA -0.545 61.759 62.300 0.005 0.000 0.889 223 V CB 1.403 33.232 31.823 0.010 0.000 0.985 223 V HN 0.135 nan 8.190 nan 0.000 0.459 224 K N 4.138 124.546 120.400 0.012 0.000 2.142 224 K HA 0.551 4.873 4.320 0.003 0.000 0.250 224 K C 0.341 176.950 176.600 0.015 0.000 1.148 224 K CA 0.250 56.544 56.287 0.012 0.000 1.040 224 K CB -0.106 32.404 32.500 0.017 0.000 1.569 224 K HN 0.980 nan 8.250 nan 0.000 0.361 225 G N 1.455 110.263 108.800 0.013 0.000 2.450 225 G HA2 0.027 3.988 3.960 0.003 0.000 0.273 225 G HA3 0.027 3.988 3.960 0.003 0.000 0.273 225 G C -1.620 173.292 174.900 0.019 0.000 1.221 225 G CA -0.680 44.430 45.100 0.018 0.000 0.900 225 G HN 0.363 nan 8.290 nan 0.000 0.483 226 E N 0.286 120.505 120.200 0.032 0.000 2.035 226 E HA 0.502 4.853 4.350 0.003 0.000 0.271 226 E C -0.839 175.782 176.600 0.036 0.000 0.953 226 E CA -0.370 56.052 56.400 0.037 0.000 0.777 226 E CB 1.270 31.010 29.700 0.067 0.000 1.104 226 E HN 0.200 nan 8.360 nan 0.000 0.408 227 V N 5.602 125.525 119.914 0.014 0.000 2.334 227 V HA 0.204 4.326 4.120 0.003 0.000 0.267 227 V C -0.152 175.941 176.094 -0.002 0.000 1.040 227 V CA -0.549 61.758 62.300 0.013 0.000 0.866 227 V CB 1.215 33.039 31.823 0.003 0.000 1.019 227 V HN 0.422 nan 8.190 nan 0.000 0.468 228 V N 4.751 124.679 119.914 0.024 0.000 2.409 228 V HA 0.888 5.010 4.120 0.003 0.000 0.291 228 V C 0.223 176.339 176.094 0.036 0.000 1.020 228 V CA -0.256 62.054 62.300 0.018 0.000 0.848 228 V CB 1.593 33.466 31.823 0.084 0.000 0.990 228 V HN 0.960 nan 8.190 nan 0.000 0.430 229 A N 3.787 126.616 122.820 0.015 0.000 2.498 229 A HA 0.954 5.276 4.320 0.003 0.000 0.298 229 A C -0.397 177.202 177.584 0.025 0.000 1.075 229 A CA -0.480 51.570 52.037 0.023 0.000 0.714 229 A CB 2.217 21.223 19.000 0.011 0.000 1.299 229 A HN 1.056 nan 8.150 nan 0.000 0.407 230 S N 0.438 116.168 115.700 0.050 0.000 2.561 230 S HA 0.694 5.166 4.470 0.003 0.000 0.303 230 S C -0.018 174.639 174.600 0.096 0.000 1.110 230 S CA 0.042 58.284 58.200 0.071 0.000 1.034 230 S CB 0.958 64.236 63.200 0.130 0.000 1.010 230 S HN 1.479 nan 8.310 nan 0.000 0.482 231 T N 0.563 115.136 114.554 0.032 0.000 2.828 231 T HA 0.366 4.717 4.350 0.003 0.000 0.290 231 T C 1.128 175.862 174.700 0.056 0.000 1.019 231 T CA -0.574 61.517 62.100 -0.015 0.000 1.031 231 T CB -0.048 68.713 68.868 -0.178 0.000 1.001 231 T HN 0.803 nan 8.240 nan 0.000 0.531 232 F N 0.609 120.600 119.950 0.069 0.000 2.293 232 F HA 0.035 4.564 4.527 0.003 0.000 0.300 232 F C 1.504 177.369 175.800 0.110 0.000 1.086 232 F CA 0.788 58.830 58.000 0.071 0.000 1.375 232 F CB -1.208 37.788 39.000 -0.006 0.000 1.045 232 F HN 0.553 nan 8.300 nan 0.000 0.516 233 D N -0.429 119.653 120.400 -0.531 0.000 2.363 233 D HA -0.066 4.576 4.640 0.003 0.000 0.226 233 D C 0.167 176.391 176.300 -0.127 0.000 1.020 233 D CA 0.196 54.015 54.000 -0.302 0.000 0.892 233 D CB -0.656 39.863 40.800 -0.469 0.000 0.900 233 D HN 0.501 nan 8.370 nan 0.000 0.531 234 E N 0.902 121.049 120.200 -0.088 0.000 2.318 234 E HA 0.296 4.648 4.350 0.003 0.000 0.265 234 E C -2.281 174.164 176.600 -0.258 0.000 1.069 234 E CA -2.049 54.255 56.400 -0.161 0.000 0.893 234 E CB 0.617 30.200 29.700 -0.196 0.000 1.076 234 E HN 0.086 nan 8.360 nan 0.000 0.414 235 P HA -0.032 nan 4.420 nan 0.000 0.271 235 P C -0.052 176.961 177.300 -0.478 0.000 1.233 235 P CA 0.125 63.075 63.100 -0.249 0.000 0.789 235 P CB 0.567 32.167 31.700 -0.167 0.000 0.951 236 A N 1.529 124.253 122.820 -0.160 0.000 1.933 236 A HA -0.173 4.149 4.320 0.003 0.000 0.218 236 A C 2.155 179.672 177.584 -0.111 0.000 1.175 236 A CA 2.189 54.235 52.037 0.014 0.000 0.628 236 A CB -1.829 17.220 19.000 0.082 0.000 0.814 236 A HN 0.623 nan 8.150 nan 0.000 0.444 237 S N -0.031 115.592 115.700 -0.128 0.000 2.400 237 S HA -0.239 4.233 4.470 0.003 0.000 0.232 237 S C 1.970 176.477 174.600 -0.154 0.000 1.025 237 S CA 1.511 59.640 58.200 -0.118 0.000 0.993 237 S CB -0.369 62.781 63.200 -0.083 0.000 0.808 237 S HN 0.572 nan 8.310 nan 0.000 0.478 238 R N 1.173 121.532 120.500 -0.234 0.000 2.073 238 R HA -0.042 4.300 4.340 0.003 0.000 0.229 238 R C 2.325 178.510 176.300 -0.192 0.000 1.120 238 R CA 1.733 57.696 56.100 -0.229 0.000 0.967 238 R CB -0.764 29.363 30.300 -0.288 0.000 0.862 238 R HN 0.572 nan 8.270 nan 0.000 0.436 239 H N -0.487 118.529 119.070 -0.091 0.000 2.422 239 H HA -0.093 4.465 4.556 0.003 0.000 0.298 239 H C 2.032 177.259 175.328 -0.169 0.000 1.098 239 H CA 1.746 57.727 56.048 -0.111 0.000 1.315 239 H CB -0.334 29.357 29.762 -0.118 0.000 1.382 239 H HN 0.112 nan 8.280 nan 0.000 0.523 240 V N 0.983 120.812 119.914 -0.141 0.000 2.379 240 V HA -0.210 3.912 4.120 0.003 0.000 0.245 240 V C 2.727 178.761 176.094 -0.101 0.000 1.044 240 V CA 1.676 63.796 62.300 -0.300 0.000 1.036 240 V CB -0.484 31.079 31.823 -0.433 0.000 0.664 240 V HN 0.360 nan 8.190 nan 0.000 0.453 241 Q N 0.424 120.187 119.800 -0.061 0.000 2.030 241 Q HA -0.220 4.122 4.340 0.003 0.000 0.204 241 Q C 2.298 178.323 176.000 0.041 0.000 0.986 241 Q CA 3.083 58.879 55.803 -0.012 0.000 0.843 241 Q CB -0.228 28.494 28.738 -0.028 0.000 0.904 241 Q HN 0.637 nan 8.270 nan 0.000 0.420 242 V N -0.986 118.967 119.914 0.066 0.000 2.380 242 V HA -0.236 3.886 4.120 0.003 0.000 0.251 242 V C 2.227 178.420 176.094 0.164 0.000 1.063 242 V CA 1.941 64.328 62.300 0.146 0.000 1.055 242 V CB -1.686 30.213 31.823 0.125 0.000 0.657 242 V HN 0.439 nan 8.190 nan 0.000 0.455 243 A N 0.091 122.994 122.820 0.137 0.000 1.872 243 A HA -0.149 4.173 4.320 0.003 0.000 0.214 243 A C 2.221 180.022 177.584 0.362 0.000 1.187 243 A CA 1.681 53.868 52.037 0.249 0.000 0.614 243 A CB -0.614 18.455 19.000 0.115 0.000 0.826 243 A HN 0.606 nan 8.150 nan 0.000 0.442 244 E N -1.486 118.857 120.200 0.239 0.000 2.150 244 E HA -0.160 4.192 4.350 0.003 0.000 0.193 244 E C 1.902 178.544 176.600 0.071 0.000 0.985 244 E CA 1.218 57.736 56.400 0.197 0.000 0.814 244 E CB -0.126 29.674 29.700 0.167 0.000 0.752 244 E HN 0.544 nan 8.360 nan 0.000 0.466 245 M N -0.240 119.358 119.600 -0.002 0.000 2.132 245 M HA -0.121 4.361 4.480 0.003 0.000 0.263 245 M C 2.001 178.199 176.300 -0.171 0.000 1.065 245 M CA 1.136 56.321 55.300 -0.192 0.000 1.122 245 M CB 0.024 32.376 32.600 -0.414 0.000 1.365 245 M HN -0.036 nan 8.290 nan 0.000 0.411 246 V N -0.281 119.639 119.914 0.009 0.000 2.295 246 V HA -0.242 3.880 4.120 0.003 0.000 0.246 246 V C 2.266 178.372 176.094 0.019 0.000 1.049 246 V CA 1.791 64.145 62.300 0.090 0.000 1.024 246 V CB -0.661 31.301 31.823 0.231 0.000 0.648 246 V HN 0.498 nan 8.190 nan 0.000 0.447 247 I N -0.271 120.297 120.570 -0.004 0.000 2.315 247 I HA -0.144 4.028 4.170 0.003 0.000 0.248 247 I C 2.399 178.437 176.117 -0.132 0.000 1.117 247 I CA 1.548 62.728 61.300 -0.200 0.000 1.404 247 I CB -0.309 37.441 38.000 -0.418 0.000 1.071 247 I HN 0.257 nan 8.210 nan 0.000 0.419 248 E N 0.424 120.580 120.200 -0.073 0.000 2.072 248 E HA -0.250 4.102 4.350 0.003 0.000 0.190 248 E C 2.141 178.687 176.600 -0.090 0.000 0.982 248 E CA 0.920 57.277 56.400 -0.072 0.000 0.803 248 E CB -0.322 29.349 29.700 -0.047 0.000 0.755 248 E HN 0.505 nan 8.360 nan 0.000 0.453 249 K N 0.752 121.096 120.400 -0.094 0.000 2.026 249 K HA -0.100 4.221 4.320 0.003 0.000 0.208 249 K C 2.084 178.660 176.600 -0.041 0.000 1.048 249 K CA 1.274 57.517 56.287 -0.073 0.000 0.929 249 K CB -0.081 32.383 32.500 -0.061 0.000 0.713 249 K HN 0.042 nan 8.250 nan 0.000 0.439 250 A N 1.413 124.207 122.820 -0.043 0.000 1.933 250 A HA -0.184 4.137 4.320 0.003 0.000 0.218 250 A C 1.905 179.447 177.584 -0.069 0.000 1.175 250 A CA 1.683 53.695 52.037 -0.041 0.000 0.628 250 A CB -0.341 18.621 19.000 -0.064 0.000 0.814 250 A HN 0.335 nan 8.150 nan 0.000 0.444 251 K N -0.821 119.512 120.400 -0.112 0.000 2.026 251 K HA -0.117 4.205 4.320 0.003 0.000 0.208 251 K C 2.276 178.813 176.600 -0.104 0.000 1.048 251 K CA 1.223 57.418 56.287 -0.153 0.000 0.929 251 K CB -0.169 32.189 32.500 -0.237 0.000 0.713 251 K HN 0.217 nan 8.250 nan 0.000 0.439 252 R N 1.020 121.482 120.500 -0.064 0.000 2.091 252 R HA -0.102 4.240 4.340 0.003 0.000 0.238 252 R C 2.291 178.659 176.300 0.114 0.000 1.136 252 R CA 1.246 57.353 56.100 0.011 0.000 0.959 252 R CB -0.910 29.382 30.300 -0.013 0.000 0.856 252 R HN 0.275 nan 8.270 nan 0.000 0.437 253 L N 0.257 121.518 121.223 0.062 0.000 2.093 253 L HA -0.115 4.227 4.340 0.003 0.000 0.208 253 L C 2.397 179.323 176.870 0.093 0.000 1.085 253 L CA 0.813 55.713 54.840 0.101 0.000 0.755 253 L CB -0.545 41.566 42.059 0.088 0.000 0.904 253 L HN -0.084 nan 8.230 nan 0.000 0.435 254 V N -0.304 119.625 119.914 0.025 0.000 2.548 254 V HA -0.207 3.915 4.120 0.003 0.000 0.249 254 V C 2.191 178.275 176.094 -0.018 0.000 1.055 254 V CA 1.458 63.753 62.300 -0.009 0.000 1.065 254 V CB -0.531 31.257 31.823 -0.057 0.000 0.681 254 V HN 0.449 nan 8.190 nan 0.000 0.462 255 E N -0.731 119.452 120.200 -0.029 0.000 2.333 255 E HA -0.151 4.201 4.350 0.003 0.000 0.198 255 E C 1.207 177.701 176.600 -0.177 0.000 1.007 255 E CA 0.704 57.044 56.400 -0.100 0.000 0.845 255 E CB -0.098 29.530 29.700 -0.120 0.000 0.766 255 E HN 0.715 nan 8.360 nan 0.000 0.507 256 H N -0.321 118.734 119.070 -0.025 0.000 2.488 256 H HA 0.193 4.751 4.556 0.003 0.000 0.294 256 H C 0.321 175.648 175.328 -0.001 0.000 1.088 256 H CA -0.043 56.002 56.048 -0.005 0.000 1.086 256 H CB 0.603 30.376 29.762 0.018 0.000 1.569 256 H HN -0.038 nan 8.280 nan 0.000 0.548 257 K N 0.470 120.901 120.400 0.051 0.000 3.529 257 K HA -0.187 4.135 4.320 0.003 0.000 0.313 257 K C -0.094 176.526 176.600 0.034 0.000 1.316 257 K CA 0.684 56.987 56.287 0.027 0.000 0.988 257 K CB -0.751 31.761 32.500 0.020 0.000 1.252 257 K HN 0.281 nan 8.250 nan 0.000 0.438 258 K N 1.510 121.945 120.400 0.057 0.000 2.270 258 K HA 0.077 4.399 4.320 0.003 0.000 0.276 258 K C -0.578 176.032 176.600 0.017 0.000 1.023 258 K CA -0.284 56.027 56.287 0.039 0.000 0.955 258 K CB 0.582 33.117 32.500 0.058 0.000 0.975 258 K HN 0.085 nan 8.250 nan 0.000 0.471 259 D N 2.662 123.065 120.400 0.005 0.000 2.316 259 D HA 0.141 4.782 4.640 0.003 0.000 0.245 259 D C -0.421 175.875 176.300 -0.007 0.000 1.171 259 D CA -0.149 53.846 54.000 -0.008 0.000 0.856 259 D CB 1.244 42.036 40.800 -0.013 0.000 1.090 259 D HN 0.024 nan 8.370 nan 0.000 0.476 260 V N 3.252 123.158 119.914 -0.014 0.000 2.581 260 V HA 0.510 4.631 4.120 0.003 0.000 0.303 260 V C 0.382 176.467 176.094 -0.015 0.000 1.041 260 V CA -0.849 61.447 62.300 -0.006 0.000 0.907 260 V CB 1.991 33.811 31.823 -0.006 0.000 0.994 260 V HN 0.343 nan 8.190 nan 0.000 0.442 261 I N 4.774 125.347 120.570 0.004 0.000 2.447 261 I HA 0.506 4.678 4.170 0.003 0.000 0.287 261 I C -0.871 175.270 176.117 0.039 0.000 1.023 261 I CA -0.339 60.967 61.300 0.010 0.000 1.083 261 I CB 1.974 39.982 38.000 0.012 0.000 1.245 261 I HN 0.422 nan 8.210 nan 0.000 0.434 262 I N 6.943 127.547 120.570 0.057 0.000 2.355 262 I HA 0.325 4.497 4.170 0.003 0.000 0.288 262 I C -0.408 175.785 176.117 0.128 0.000 0.999 262 I CA -0.511 60.854 61.300 0.109 0.000 1.163 262 I CB 1.311 39.403 38.000 0.154 0.000 1.316 262 I HN 0.333 nan 8.210 nan 0.000 0.454 263 L N 7.237 128.524 121.223 0.107 0.000 2.282 263 L HA 0.321 4.663 4.340 0.003 0.000 0.287 263 L C -0.434 176.493 176.870 0.094 0.000 1.075 263 L CA -0.530 54.365 54.840 0.092 0.000 0.839 263 L CB 0.735 42.831 42.059 0.062 0.000 1.219 263 L HN 0.447 nan 8.230 nan 0.000 0.434 264 L N 3.482 124.769 121.223 0.108 0.000 2.257 264 L HA 0.361 4.703 4.340 0.003 0.000 0.290 264 L C -0.167 176.693 176.870 -0.018 0.000 1.044 264 L CA 0.123 54.998 54.840 0.057 0.000 0.810 264 L CB 0.949 43.050 42.059 0.070 0.000 1.193 264 L HN 0.324 nan 8.230 nan 0.000 0.425 265 D N 3.638 124.017 120.400 -0.035 0.000 2.339 265 D HA 0.314 4.955 4.640 0.003 0.000 0.241 265 D C -0.573 175.660 176.300 -0.111 0.000 1.183 265 D CA 0.508 54.470 54.000 -0.064 0.000 0.859 265 D CB 0.550 41.324 40.800 -0.044 0.000 1.067 265 D HN 0.659 nan 8.370 nan 0.000 0.484 266 S N 2.627 118.238 115.700 -0.148 0.000 3.781 266 S HA -0.200 4.272 4.470 0.003 0.000 0.657 266 S C 0.953 175.396 174.600 -0.261 0.000 0.579 266 S CA -0.175 57.910 58.200 -0.193 0.000 1.435 266 S CB -1.260 61.843 63.200 -0.162 0.000 0.862 266 S HN 0.635 nan 8.310 nan 0.000 0.955 267 I N 3.284 123.642 120.570 -0.354 0.000 2.676 267 I HA -0.101 4.071 4.170 0.003 0.000 0.259 267 I C 2.261 178.097 176.117 -0.468 0.000 1.194 267 I CA 2.341 63.339 61.300 -0.502 0.000 1.473 267 I CB -0.169 37.353 38.000 -0.796 0.000 1.096 267 I HN 0.881 nan 8.210 nan 0.000 0.443 268 T N -1.865 112.473 114.554 -0.359 0.000 2.732 268 T HA -0.103 4.249 4.350 0.003 0.000 0.261 268 T C 2.165 176.766 174.700 -0.166 0.000 1.040 268 T CA 0.570 62.523 62.100 -0.245 0.000 1.145 268 T CB -0.431 68.328 68.868 -0.183 0.000 0.866 268 T HN 0.173 nan 8.240 nan 0.000 0.427 269 R N 0.886 121.282 120.500 -0.172 0.000 2.127 269 R HA 0.086 4.427 4.340 0.003 0.000 0.238 269 R C 2.420 178.624 176.300 -0.160 0.000 1.134 269 R CA 0.809 56.810 56.100 -0.164 0.000 0.975 269 R CB -1.295 28.894 30.300 -0.185 0.000 0.865 269 R HN 0.408 nan 8.270 nan 0.000 0.447 270 L N 0.741 121.866 121.223 -0.163 0.000 2.017 270 L HA -0.056 4.286 4.340 0.003 0.000 0.208 270 L C 2.185 179.086 176.870 0.051 0.000 1.073 270 L CA 2.105 56.877 54.840 -0.112 0.000 0.745 270 L CB -0.809 41.140 42.059 -0.184 0.000 0.894 270 L HN 0.127 nan 8.230 nan 0.000 0.432 271 A N -0.627 122.216 122.820 0.039 0.000 1.969 271 A HA -0.152 4.170 4.320 0.003 0.000 0.218 271 A C 2.316 179.969 177.584 0.116 0.000 1.169 271 A CA 1.234 53.358 52.037 0.144 0.000 0.635 271 A CB -0.501 18.555 19.000 0.092 0.000 0.810 271 A HN 0.465 nan 8.150 nan 0.000 0.445 272 R N -0.338 120.177 120.500 0.026 0.000 2.096 272 R HA -0.077 4.265 4.340 0.003 0.000 0.235 272 R C 2.423 178.738 176.300 0.025 0.000 1.127 272 R CA 1.311 57.418 56.100 0.012 0.000 0.968 272 R CB -0.749 29.527 30.300 -0.040 0.000 0.861 272 R HN 0.530 nan 8.270 nan 0.000 0.440 273 A N 0.510 123.327 122.820 -0.005 0.000 1.855 273 A HA -0.159 4.163 4.320 0.003 0.000 0.215 273 A C 1.918 179.502 177.584 0.001 0.000 1.191 273 A CA 1.016 53.049 52.037 -0.008 0.000 0.613 273 A CB -0.823 18.141 19.000 -0.061 0.000 0.829 273 A HN 0.242 nan 8.150 nan 0.000 0.442 274 Y N 0.906 121.232 120.300 0.044 0.000 2.241 274 Y HA -0.232 4.319 4.550 0.002 0.000 0.286 274 Y C 2.515 178.446 175.900 0.052 0.000 1.166 274 Y CA 1.396 59.527 58.100 0.052 0.000 1.203 274 Y CB -0.417 38.077 38.460 0.056 0.000 0.977 274 Y HN 0.490 nan 8.280 nan 0.000 0.529 275 N N -0.097 118.721 118.700 0.196 0.000 2.084 275 N HA -0.177 4.565 4.740 0.003 0.000 0.190 275 N C 1.822 177.389 175.510 0.095 0.000 1.030 275 N CA 2.263 55.390 53.050 0.128 0.000 0.849 275 N CB -0.182 38.362 38.487 0.095 0.000 1.012 275 N HN 0.480 nan 8.380 nan 0.000 0.423 276 T N -2.043 112.558 114.554 0.077 0.000 3.067 276 T HA 0.089 4.441 4.350 0.003 0.000 0.261 276 T C 2.101 176.834 174.700 0.056 0.000 1.110 276 T CA 0.576 62.711 62.100 0.058 0.000 1.113 276 T CB -0.140 68.757 68.868 0.049 0.000 0.917 276 T HN -0.048 nan 8.240 nan 0.000 0.499 277 V N 0.863 120.817 119.914 0.066 0.000 2.331 277 V HA 0.148 4.270 4.120 0.003 0.000 0.242 277 V C 1.741 177.885 176.094 0.083 0.000 1.034 277 V CA 0.362 62.698 62.300 0.059 0.000 1.027 277 V CB -0.238 31.607 31.823 0.037 0.000 0.667 277 V HN 0.392 nan 8.190 nan 0.000 0.457 278 V N 2.161 122.150 119.914 0.124 0.000 2.763 278 V HA 0.125 4.247 4.120 0.003 0.000 0.306 278 V C -1.711 174.430 176.094 0.079 0.000 1.059 278 V CA -1.143 61.227 62.300 0.117 0.000 1.138 278 V CB 1.079 32.990 31.823 0.146 0.000 0.940 278 V HN 0.394 nan 8.190 nan 0.000 0.489 279 P HA 0.359 nan 4.420 nan 0.000 0.275 279 P C -0.484 176.841 177.300 0.042 0.000 1.266 279 P CA -0.298 62.830 63.100 0.046 0.000 0.793 279 P CB 0.439 32.162 31.700 0.039 0.000 1.074 285 L N 2.811 124.043 121.223 0.014 0.000 2.409 285 L HA 0.900 5.242 4.340 0.003 0.000 0.255 285 L C -0.245 176.635 176.870 0.018 0.000 1.027 285 L CA -0.568 54.283 54.840 0.018 0.000 0.834 285 L CB 3.059 45.129 42.059 0.018 0.000 1.426 285 L HN 0.676 nan 8.230 nan 0.000 0.411 286 T N 0.151 114.718 114.554 0.022 0.000 3.905 286 T HA 0.408 4.760 4.350 0.003 0.000 0.227 286 T C 0.314 175.029 174.700 0.025 0.000 1.055 286 T CA -0.001 62.112 62.100 0.022 0.000 1.607 286 T CB 0.744 69.625 68.868 0.023 0.000 0.781 286 T HN 1.090 nan 8.240 nan 0.000 0.639 287 G N 0.461 109.274 108.800 0.022 0.000 2.171 287 G HA2 0.155 4.117 3.960 0.003 0.000 0.238 287 G HA3 0.155 4.117 3.960 0.003 0.000 0.238 287 G C 0.975 175.889 174.900 0.023 0.000 1.039 287 G CA 0.559 45.673 45.100 0.022 0.000 0.759 287 G HN 1.621 nan 8.290 nan 0.000 0.501 288 G N -2.264 106.550 108.800 0.023 0.000 2.604 288 G HA2 0.044 4.006 3.960 0.003 0.000 0.205 288 G HA3 0.044 4.006 3.960 0.003 0.000 0.205 288 G C 0.962 175.881 174.900 0.031 0.000 1.186 288 G CA 0.897 46.012 45.100 0.024 0.000 0.753 288 G HN 2.023 nan 8.290 nan 0.000 0.526 289 V N 3.204 123.140 119.914 0.036 0.000 2.470 289 V HA 0.480 4.602 4.120 0.003 0.000 0.276 289 V C 0.096 176.216 176.094 0.044 0.000 1.040 289 V CA -0.116 62.212 62.300 0.046 0.000 1.008 289 V CB 1.320 33.177 31.823 0.057 0.000 0.990 289 V HN 0.435 nan 8.190 nan 0.000 0.477 290 D N 5.470 125.899 120.400 0.047 0.000 2.401 290 D HA 0.182 4.824 4.640 0.003 0.000 0.254 290 D C 0.885 177.213 176.300 0.046 0.000 1.192 290 D CA 0.637 54.663 54.000 0.043 0.000 0.885 290 D CB 1.953 42.781 40.800 0.047 0.000 1.147 290 D HN 0.729 nan 8.370 nan 0.000 0.478 291 A N 4.870 127.710 122.820 0.033 0.000 1.969 291 A HA -0.190 4.132 4.320 0.003 0.000 0.218 291 A C 1.977 179.576 177.584 0.025 0.000 1.169 291 A CA 0.706 52.759 52.037 0.027 0.000 0.635 291 A CB -0.313 18.695 19.000 0.013 0.000 0.810 291 A HN 0.721 nan 8.150 nan 0.000 0.445 292 N N 0.715 119.428 118.700 0.022 0.000 2.272 292 N HA -0.141 4.600 4.740 0.003 0.000 0.185 292 N C 1.748 177.288 175.510 0.050 0.000 1.014 292 N CA 1.439 54.499 53.050 0.017 0.000 0.870 292 N CB -0.206 38.287 38.487 0.011 0.000 0.975 292 N HN 0.403 nan 8.380 nan 0.000 0.433 293 A N 0.869 123.728 122.820 0.065 0.000 1.929 293 A HA 0.038 4.360 4.320 0.003 0.000 0.216 293 A C 2.282 179.917 177.584 0.084 0.000 1.176 293 A CA 0.387 52.477 52.037 0.090 0.000 0.628 293 A CB -0.569 18.494 19.000 0.105 0.000 0.816 293 A HN 0.307 nan 8.150 nan 0.000 0.444 294 L N -0.471 120.802 121.223 0.084 0.000 2.551 294 L HA -0.210 4.132 4.340 0.003 0.000 0.230 294 L C 2.366 179.262 176.870 0.042 0.000 1.163 294 L CA 1.040 55.930 54.840 0.085 0.000 0.826 294 L CB -0.629 41.474 42.059 0.074 0.000 0.943 294 L HN 0.629 nan 8.230 nan 0.000 0.452 295 H N 0.470 119.501 119.070 -0.065 0.000 2.293 295 H HA -0.135 4.423 4.556 0.003 0.000 0.300 295 H C 2.195 177.448 175.328 -0.126 0.000 1.082 295 H CA 1.352 57.348 56.048 -0.087 0.000 1.308 295 H CB 0.326 30.045 29.762 -0.071 0.000 1.375 295 H HN 0.241 nan 8.280 nan 0.000 0.495 296 R N -0.178 120.089 120.500 -0.388 0.000 2.081 296 R HA -0.078 4.264 4.340 0.003 0.000 0.235 296 R C -0.537 175.449 176.300 -0.524 0.000 1.131 296 R CA 1.237 56.953 56.100 -0.641 0.000 0.960 296 R CB -1.621 28.064 30.300 -1.026 0.000 0.856 296 R HN 0.479 nan 8.270 nan 0.000 0.436 297 P HA -0.105 nan 4.420 nan 0.000 0.217 297 P C 1.035 178.509 177.300 0.291 0.000 1.150 297 P CA 1.161 64.302 63.100 0.068 0.000 0.832 297 P CB -0.052 31.796 31.700 0.248 0.000 0.787 298 K N -0.418 120.057 120.400 0.124 0.000 2.147 298 K HA -0.075 4.247 4.320 0.003 0.000 0.205 298 K C 2.123 178.780 176.600 0.094 0.000 1.049 298 K CA 0.974 57.287 56.287 0.043 0.000 0.936 298 K CB -0.361 32.046 32.500 -0.156 0.000 0.722 298 K HN 0.181 nan 8.250 nan 0.000 0.446 299 R N 0.061 120.550 120.500 -0.019 0.000 2.066 299 R HA -0.074 4.268 4.340 0.003 0.000 0.232 299 R C 2.275 178.661 176.300 0.143 0.000 1.131 299 R CA 0.994 57.087 56.100 -0.012 0.000 0.955 299 R CB -0.686 29.520 30.300 -0.157 0.000 0.851 299 R HN 0.189 nan 8.270 nan 0.000 0.432 300 F N 0.547 120.543 119.950 0.077 0.000 2.043 300 F HA -0.291 4.238 4.527 0.003 0.000 0.297 300 F C 2.213 178.151 175.800 0.230 0.000 1.121 300 F CA 1.780 59.873 58.000 0.154 0.000 1.199 300 F CB -0.482 38.629 39.000 0.186 0.000 0.968 300 F HN -0.041 nan 8.300 nan 0.000 0.478 301 F N 0.344 120.576 119.950 0.470 0.000 2.234 301 F HA -0.034 4.495 4.527 0.003 0.000 0.299 301 F C 2.363 178.260 175.800 0.163 0.000 1.087 301 F CA 1.001 59.209 58.000 0.346 0.000 1.340 301 F CB -0.596 38.658 39.000 0.424 0.000 1.031 301 F HN 0.041 nan 8.300 nan 0.000 0.500 302 G N -0.585 108.321 108.800 0.177 0.000 2.471 302 G HA2 -0.181 3.781 3.960 0.003 0.000 0.219 302 G HA3 -0.181 3.781 3.960 0.003 0.000 0.219 302 G C 1.654 176.543 174.900 -0.019 0.000 1.125 302 G CA 0.530 45.646 45.100 0.026 0.000 0.775 302 G HN 0.463 nan 8.290 nan 0.000 0.548 303 A N 0.378 123.190 122.820 -0.013 0.000 2.172 303 A HA 0.557 4.879 4.320 0.003 0.000 0.216 303 A C 1.710 179.229 177.584 -0.109 0.000 1.154 303 A CA 0.940 52.943 52.037 -0.055 0.000 0.701 303 A CB -0.345 18.596 19.000 -0.099 0.000 0.789 303 A HN 0.753 nan 8.150 nan 0.000 0.465 304 A N 1.179 123.914 122.820 -0.141 0.000 2.484 304 A HA 0.504 4.826 4.320 0.003 0.000 0.268 304 A C 0.584 178.076 177.584 -0.153 0.000 1.114 304 A CA 0.015 51.945 52.037 -0.178 0.000 0.780 304 A CB -0.229 18.607 19.000 -0.274 0.000 1.061 304 A HN 0.754 nan 8.150 nan 0.000 0.505 305 R N 1.529 121.952 120.500 -0.127 0.000 2.690 305 R HA 0.415 4.756 4.340 0.003 0.000 0.269 305 R C -1.595 174.667 176.300 -0.064 0.000 1.037 305 R CA -0.973 55.077 56.100 -0.082 0.000 0.877 305 R CB 0.845 31.111 30.300 -0.058 0.000 1.255 305 R HN 0.447 nan 8.270 nan 0.000 0.467 306 N N 1.263 119.955 118.700 -0.012 0.000 2.469 306 N HA 0.210 4.952 4.740 0.003 0.000 0.253 306 N C -0.959 174.550 175.510 -0.002 0.000 0.970 306 N CA -0.537 52.518 53.050 0.009 0.000 0.940 306 N CB 1.760 40.295 38.487 0.079 0.000 1.128 306 N HN 0.490 nan 8.380 nan 0.000 0.503 307 V N 3.930 123.833 119.914 -0.018 0.000 2.529 307 V HA -0.014 4.108 4.120 0.003 0.000 0.292 307 V C 1.860 177.947 176.094 -0.012 0.000 1.028 307 V CA 0.051 62.339 62.300 -0.022 0.000 1.074 307 V CB 0.809 32.611 31.823 -0.035 0.000 0.958 307 V HN 0.777 nan 8.190 nan 0.000 0.481 308 E N 4.381 124.575 120.200 -0.010 0.000 2.049 308 E HA -0.227 4.125 4.350 0.003 0.000 0.198 308 E C 1.409 178.003 176.600 -0.010 0.000 1.007 308 E CA 1.620 58.016 56.400 -0.008 0.000 0.809 308 E CB 0.092 29.788 29.700 -0.007 0.000 0.749 308 E HN 0.877 nan 8.360 nan 0.000 0.450 309 E N 0.725 120.916 120.200 -0.014 0.000 2.330 309 E HA 0.146 4.498 4.350 0.003 0.000 0.210 309 E C 0.310 176.901 176.600 -0.016 0.000 1.256 309 E CA 0.541 56.932 56.400 -0.016 0.000 1.346 309 E CB -0.289 29.399 29.700 -0.020 0.000 1.308 309 E HN 0.372 nan 8.360 nan 0.000 0.441 310 G N -0.389 108.403 108.800 -0.013 0.000 2.722 310 G HA2 0.254 4.216 3.960 0.003 0.000 0.686 310 G HA3 0.254 4.216 3.960 0.003 0.000 0.686 310 G C 0.198 175.090 174.900 -0.013 0.000 1.282 310 G CA -0.183 44.911 45.100 -0.010 0.000 0.817 310 G HN 1.167 nan 8.290 nan 0.000 0.605 311 G N -1.275 107.519 108.800 -0.009 0.000 2.650 311 G HA2 0.534 4.496 3.960 0.003 0.000 0.686 311 G HA3 0.534 4.496 3.960 0.003 0.000 0.686 311 G C -0.226 174.662 174.900 -0.020 0.000 1.205 311 G CA 0.877 45.970 45.100 -0.012 0.000 0.781 311 G HN 2.686 nan 8.290 nan 0.000 0.648 312 S N -0.753 114.930 115.700 -0.027 0.000 2.543 312 S HA 0.636 5.108 4.470 0.003 0.000 0.273 312 S C -1.486 173.081 174.600 -0.056 0.000 1.152 312 S CA -0.400 57.776 58.200 -0.041 0.000 0.910 312 S CB 1.525 64.704 63.200 -0.035 0.000 1.105 312 S HN 2.025 nan 8.310 nan 0.000 0.465 313 L N 4.904 126.080 121.223 -0.080 0.000 2.366 313 L HA 0.622 4.964 4.340 0.003 0.000 0.266 313 L C -0.036 176.765 176.870 -0.116 0.000 1.010 313 L CA 0.147 54.932 54.840 -0.091 0.000 0.879 313 L CB 1.170 43.164 42.059 -0.109 0.000 1.228 313 L HN 0.768 nan 8.230 nan 0.000 0.439 314 T N 5.023 119.513 114.554 -0.106 0.000 2.799 314 T HA 0.676 5.028 4.350 0.003 0.000 0.286 314 T C -0.248 174.417 174.700 -0.059 0.000 0.973 314 T CA -0.285 61.736 62.100 -0.130 0.000 1.035 314 T CB 0.279 69.058 68.868 -0.147 0.000 0.932 314 T HN 0.459 nan 8.240 nan 0.000 0.469 315 I N 5.007 125.549 120.570 -0.046 0.000 2.447 315 I HA 0.429 4.600 4.170 0.003 0.000 0.287 315 I C -0.913 175.298 176.117 0.158 0.000 1.023 315 I CA -0.983 60.371 61.300 0.090 0.000 1.083 315 I CB 1.886 39.989 38.000 0.171 0.000 1.245 315 I HN 0.569 nan 8.210 nan 0.000 0.434 316 I N 6.190 126.863 120.570 0.171 0.000 2.354 316 I HA 0.572 4.744 4.170 0.003 0.000 0.286 316 I C 0.173 176.396 176.117 0.176 0.000 1.007 316 I CA 0.057 61.462 61.300 0.175 0.000 1.167 316 I CB 1.592 39.648 38.000 0.094 0.000 1.320 316 I HN 0.585 nan 8.210 nan 0.000 0.458 317 A N 3.736 126.673 122.820 0.194 0.000 2.355 317 A HA 0.838 5.160 4.320 0.003 0.000 0.324 317 A C -0.036 177.506 177.584 -0.071 0.000 1.117 317 A CA -0.584 51.466 52.037 0.022 0.000 0.785 317 A CB 1.023 19.949 19.000 -0.123 0.000 1.254 317 A HN 0.623 nan 8.150 nan 0.000 0.453 318 T N -0.277 114.208 114.554 -0.116 0.000 2.767 318 T HA 0.643 4.995 4.350 0.003 0.000 0.288 318 T C -0.063 174.517 174.700 -0.200 0.000 0.963 318 T CA 0.079 62.100 62.100 -0.133 0.000 1.019 318 T CB 1.146 69.952 68.868 -0.104 0.000 0.923 318 T HN 1.435 nan 8.240 nan 0.000 0.468 319 A N 5.481 128.181 122.820 -0.200 0.000 2.253 319 A HA 0.613 4.935 4.320 0.003 0.000 0.316 319 A C 0.381 177.825 177.584 -0.232 0.000 1.327 319 A CA -0.912 50.995 52.037 -0.215 0.000 0.917 319 A CB 0.028 18.964 19.000 -0.107 0.000 1.162 319 A HN 0.967 nan 8.150 nan 0.000 0.535 320 L N 2.895 123.999 121.223 -0.199 0.000 2.456 320 L HA 0.381 4.723 4.340 0.003 0.000 0.272 320 L C 0.034 176.780 176.870 -0.206 0.000 1.189 320 L CA 0.435 55.167 54.840 -0.179 0.000 0.846 320 L CB 0.397 42.372 42.059 -0.139 0.000 1.111 320 L HN 0.586 nan 8.230 nan 0.000 0.475 321 I N 1.342 121.792 120.570 -0.200 0.000 2.994 321 I HA 0.210 4.382 4.170 0.003 0.000 0.306 321 I C -0.490 175.553 176.117 -0.122 0.000 1.195 321 I CA -0.484 60.693 61.300 -0.204 0.000 1.001 321 I CB 2.231 40.033 38.000 -0.329 0.000 1.244 321 I HN 0.649 nan 8.210 nan 0.000 0.437 322 D N 1.858 122.206 120.400 -0.087 0.000 3.012 322 D HA -0.174 4.468 4.640 0.003 0.000 0.222 322 D C 1.333 177.603 176.300 -0.050 0.000 1.167 322 D CA 1.489 55.456 54.000 -0.055 0.000 0.854 322 D CB -0.943 39.827 40.800 -0.049 0.000 1.107 322 D HN 0.871 nan 8.370 nan 0.000 0.421 323 T N -3.522 110.999 114.554 -0.056 0.000 3.035 323 T HA 0.205 4.557 4.350 0.003 0.000 0.268 323 T C 1.791 176.467 174.700 -0.040 0.000 1.109 323 T CA 1.443 63.511 62.100 -0.053 0.000 1.119 323 T CB 0.267 69.098 68.868 -0.061 0.000 0.900 323 T HN 0.751 nan 8.240 nan 0.000 0.503 324 G N 0.514 109.296 108.800 -0.030 0.000 2.143 324 G HA2 -0.229 3.733 3.960 0.003 0.000 0.249 324 G HA3 -0.229 3.733 3.960 0.003 0.000 0.249 324 G C 0.105 174.995 174.900 -0.017 0.000 0.981 324 G CA 0.270 45.358 45.100 -0.020 0.000 0.665 324 G HN 1.005 nan 8.290 nan 0.000 0.528 325 S N -0.785 114.904 115.700 -0.019 0.000 2.456 325 S HA 0.632 5.103 4.470 0.003 0.000 0.316 325 S C 1.279 175.878 174.600 -0.002 0.000 1.089 325 S CA 0.066 58.257 58.200 -0.014 0.000 1.101 325 S CB 1.424 64.610 63.200 -0.023 0.000 0.995 325 S HN 0.307 nan 8.310 nan 0.000 0.468 326 K N 3.908 124.311 120.400 0.006 0.000 2.063 326 K HA -0.052 4.270 4.320 0.003 0.000 0.208 326 K C 2.017 178.631 176.600 0.024 0.000 1.048 326 K CA 1.876 58.173 56.287 0.017 0.000 0.928 326 K CB -0.229 32.281 32.500 0.017 0.000 0.713 326 K HN 0.800 nan 8.250 nan 0.000 0.442 327 M N 0.569 120.181 119.600 0.019 0.000 2.080 327 M HA -0.248 4.234 4.480 0.003 0.000 0.260 327 M C 1.016 177.333 176.300 0.029 0.000 1.068 327 M CA 1.954 57.269 55.300 0.025 0.000 1.109 327 M CB -0.167 32.443 32.600 0.017 0.000 1.342 327 M HN 0.130 nan 8.290 nan 0.000 0.405 328 D N 0.072 120.477 120.400 0.010 0.000 2.182 328 D HA -0.182 4.459 4.640 0.003 0.000 0.201 328 D C 1.952 178.276 176.300 0.040 0.000 0.986 328 D CA 1.149 55.149 54.000 -0.000 0.000 0.847 328 D CB -0.299 40.482 40.800 -0.032 0.000 0.942 328 D HN 0.473 nan 8.370 nan 0.000 0.467 329 E N 0.274 120.508 120.200 0.056 0.000 2.072 329 E HA -0.069 4.283 4.350 0.003 0.000 0.190 329 E C 2.395 179.083 176.600 0.146 0.000 0.982 329 E CA 0.266 56.731 56.400 0.110 0.000 0.803 329 E CB 0.133 29.882 29.700 0.081 0.000 0.755 329 E HN 0.147 nan 8.360 nan 0.000 0.453 330 V N 1.985 121.958 119.914 0.099 0.000 2.427 330 V HA -0.225 3.896 4.120 0.003 0.000 0.248 330 V C 2.402 178.569 176.094 0.123 0.000 1.051 330 V CA 0.948 63.303 62.300 0.092 0.000 1.048 330 V CB -0.420 31.443 31.823 0.066 0.000 0.666 330 V HN 0.201 nan 8.190 nan 0.000 0.456 331 I N -0.120 120.530 120.570 0.133 0.000 2.163 331 I HA -0.285 3.887 4.170 0.003 0.000 0.243 331 I C 2.452 178.727 176.117 0.264 0.000 1.085 331 I CA 2.147 63.557 61.300 0.183 0.000 1.347 331 I CB -1.361 36.680 38.000 0.068 0.000 1.044 331 I HN 0.414 nan 8.210 nan 0.000 0.408 332 Y N 2.192 122.527 120.300 0.058 0.000 2.165 332 Y HA -0.219 4.333 4.550 0.003 0.000 0.286 332 Y C 2.595 178.572 175.900 0.128 0.000 1.155 332 Y CA 1.668 59.802 58.100 0.057 0.000 1.164 332 Y CB -0.285 38.176 38.460 0.002 0.000 0.978 332 Y HN 0.188 nan 8.280 nan 0.000 0.513 333 E N 0.177 120.364 120.200 -0.022 0.000 2.051 333 E HA -0.196 4.156 4.350 0.003 0.000 0.192 333 E C 1.931 178.486 176.600 -0.075 0.000 0.991 333 E CA 1.429 57.763 56.400 -0.110 0.000 0.799 333 E CB -0.125 29.574 29.700 -0.001 0.000 0.748 333 E HN 0.599 nan 8.360 nan 0.000 0.449 334 E N -0.605 119.606 120.200 0.019 0.000 2.418 334 E HA -0.086 4.266 4.350 0.003 0.000 0.197 334 E C 1.412 177.929 176.600 -0.138 0.000 1.026 334 E CA 0.421 56.798 56.400 -0.038 0.000 0.862 334 E CB -0.040 29.652 29.700 -0.014 0.000 0.799 334 E HN 0.253 nan 8.360 nan 0.000 0.518 335 F N 0.673 120.566 119.950 -0.094 0.000 2.717 335 F HA 0.150 4.679 4.527 0.003 0.000 0.295 335 F C 0.829 176.568 175.800 -0.102 0.000 1.117 335 F CA -0.135 57.825 58.000 -0.068 0.000 1.361 335 F CB 0.466 39.416 39.000 -0.084 0.000 1.112 335 F HN -0.340 nan 8.300 nan 0.000 0.594 336 K N 0.644 120.971 120.400 -0.121 0.000 2.430 336 K HA 0.261 4.582 4.320 0.003 0.000 0.280 336 K C 1.084 177.658 176.600 -0.044 0.000 1.063 336 K CA 1.038 57.215 56.287 -0.183 0.000 1.071 336 K CB -0.169 32.131 32.500 -0.332 0.000 0.899 336 K HN 0.383 nan 8.250 nan 0.000 0.473 337 G N 1.819 110.635 108.800 0.027 0.000 2.194 337 G HA2 -0.319 3.643 3.960 0.003 0.000 0.236 337 G HA3 -0.319 3.643 3.960 0.003 0.000 0.236 337 G C 0.905 175.842 174.900 0.062 0.000 0.987 337 G CA 0.481 45.605 45.100 0.040 0.000 0.635 337 G HN 0.664 nan 8.290 nan 0.000 0.520 338 T N -1.099 113.518 114.554 0.106 0.000 3.043 338 T HA 0.466 4.817 4.350 0.003 0.000 0.263 338 T C 1.551 176.348 174.700 0.161 0.000 1.094 338 T CA 1.424 63.599 62.100 0.126 0.000 1.127 338 T CB 0.420 69.374 68.868 0.142 0.000 0.905 338 T HN 1.370 nan 8.240 nan 0.000 0.490 339 G N 1.687 110.633 108.800 0.244 0.000 2.522 339 G HA2 0.454 4.416 3.960 0.003 0.000 0.304 339 G HA3 0.454 4.416 3.960 0.003 0.000 0.304 339 G C -0.002 174.952 174.900 0.090 0.000 1.210 339 G CA -0.814 44.387 45.100 0.170 0.000 0.960 339 G HN 0.453 nan 8.290 nan 0.000 0.497 340 N N -2.137 116.594 118.700 0.051 0.000 2.291 340 N HA 0.337 5.079 4.740 0.003 0.000 0.244 340 N C -0.145 175.415 175.510 0.082 0.000 1.216 340 N CA -0.354 52.734 53.050 0.064 0.000 0.879 340 N CB 0.732 39.256 38.487 0.063 0.000 1.167 340 N HN 0.550 nan 8.380 nan 0.000 0.515 341 M N -1.439 118.218 119.600 0.095 0.000 2.449 341 M HA 0.458 4.940 4.480 0.003 0.000 0.291 341 M C -2.386 173.985 176.300 0.118 0.000 1.148 341 M CA -0.576 54.779 55.300 0.092 0.000 0.925 341 M CB 1.707 34.355 32.600 0.079 0.000 1.767 341 M HN 0.151 nan 8.290 nan 0.000 0.503 342 E N 2.663 122.931 120.200 0.113 0.000 2.304 342 E HA 0.716 5.068 4.350 0.003 0.000 0.277 342 E C -1.948 174.726 176.600 0.124 0.000 0.898 342 E CA -1.074 55.402 56.400 0.127 0.000 0.764 342 E CB 2.595 32.404 29.700 0.182 0.000 1.216 342 E HN 0.817 nan 8.360 nan 0.000 0.419 343 L N 2.738 124.003 121.223 0.070 0.000 2.319 343 L HA 0.433 4.775 4.340 0.003 0.000 0.281 343 L C -1.464 175.423 176.870 0.028 0.000 1.005 343 L CA -0.437 54.449 54.840 0.078 0.000 0.828 343 L CB 0.959 43.048 42.059 0.050 0.000 1.227 343 L HN 0.632 nan 8.230 nan 0.000 0.415 344 H N 4.761 123.844 119.070 0.021 0.000 2.527 344 H HA 0.534 5.091 4.556 0.003 0.000 0.321 344 H C -0.602 174.734 175.328 0.014 0.000 1.087 344 H CA -0.090 55.966 56.048 0.013 0.000 1.337 344 H CB 1.053 30.825 29.762 0.016 0.000 1.440 344 H HN 0.490 nan 8.280 nan 0.000 0.490 345 L N 1.526 122.788 121.223 0.065 0.000 2.344 345 L HA 0.457 4.799 4.340 0.003 0.000 0.272 345 L C 0.330 177.234 176.870 0.056 0.000 1.035 345 L CA -0.678 54.194 54.840 0.054 0.000 0.807 345 L CB 1.657 43.724 42.059 0.013 0.000 1.237 345 L HN 0.479 nan 8.230 nan 0.000 0.442 346 S N 0.367 116.099 115.700 0.054 0.000 2.521 346 S HA 0.349 4.821 4.470 0.003 0.000 0.295 346 S C 0.551 175.169 174.600 0.029 0.000 1.098 346 S CA -0.692 57.534 58.200 0.043 0.000 0.999 346 S CB 1.811 65.041 63.200 0.049 0.000 1.034 346 S HN 0.686 nan 8.310 nan 0.000 0.483 347 R N 3.017 123.527 120.500 0.017 0.000 2.148 347 R HA 0.038 4.380 4.340 0.003 0.000 0.227 347 R C 1.722 178.031 176.300 0.015 0.000 1.103 347 R CA 1.437 57.544 56.100 0.012 0.000 0.983 347 R CB -0.078 30.222 30.300 0.001 0.000 0.874 347 R HN 0.646 nan 8.270 nan 0.000 0.451 348 K N 0.323 120.733 120.400 0.016 0.000 2.032 348 K HA -0.144 4.178 4.320 0.003 0.000 0.209 348 K C 1.891 178.500 176.600 0.015 0.000 1.048 348 K CA 1.589 57.885 56.287 0.014 0.000 0.927 348 K CB -0.157 32.352 32.500 0.015 0.000 0.712 348 K HN 0.238 nan 8.250 nan 0.000 0.441 349 I N 0.543 121.127 120.570 0.023 0.000 2.546 349 I HA -0.089 4.083 4.170 0.003 0.000 0.255 349 I C 2.408 178.539 176.117 0.024 0.000 1.163 349 I CA 0.982 62.294 61.300 0.022 0.000 1.457 349 I CB -1.478 36.544 38.000 0.037 0.000 1.092 349 I HN 0.025 nan 8.210 nan 0.000 0.434 350 A N 1.177 124.019 122.820 0.036 0.000 1.897 350 A HA -0.110 4.212 4.320 0.003 0.000 0.215 350 A C 2.183 179.791 177.584 0.039 0.000 1.181 350 A CA 1.008 53.076 52.037 0.052 0.000 0.620 350 A CB -0.369 18.660 19.000 0.047 0.000 0.821 350 A HN 0.291 nan 8.150 nan 0.000 0.443 351 E N 0.533 120.746 120.200 0.022 0.000 2.160 351 E HA -0.130 4.222 4.350 0.003 0.000 0.195 351 E C 0.961 177.564 176.600 0.005 0.000 0.991 351 E CA 0.911 57.319 56.400 0.014 0.000 0.810 351 E CB -0.168 29.536 29.700 0.007 0.000 0.742 351 E HN 0.440 nan 8.360 nan 0.000 0.466 352 K N 0.511 120.908 120.400 -0.006 0.000 2.446 352 K HA 0.146 4.468 4.320 0.003 0.000 0.203 352 K C -0.025 176.536 176.600 -0.065 0.000 1.027 352 K CA -0.255 56.016 56.287 -0.028 0.000 1.166 352 K CB 0.319 32.801 32.500 -0.029 0.000 0.869 352 K HN 0.066 nan 8.250 nan 0.000 0.504 353 R N 0.299 120.770 120.500 -0.047 0.000 3.484 353 R HA -0.146 4.196 4.340 0.003 0.000 0.260 353 R C -0.441 175.628 176.300 -0.386 0.000 1.053 353 R CA 0.287 56.317 56.100 -0.118 0.000 0.703 353 R CB -2.027 28.219 30.300 -0.091 0.000 1.089 353 R HN -0.073 nan 8.270 nan 0.000 0.459 354 V N 2.307 122.097 119.914 -0.207 0.000 2.338 354 V HA 0.025 4.147 4.120 0.003 0.000 0.255 354 V C 1.432 177.490 176.094 -0.060 0.000 1.082 354 V CA 0.036 62.210 62.300 -0.209 0.000 0.951 354 V CB 0.114 31.886 31.823 -0.086 0.000 1.102 354 V HN 0.147 nan 8.190 nan 0.000 0.489 355 F N 5.453 125.409 119.950 0.009 0.000 2.069 355 F HA -0.011 4.518 4.527 0.003 0.000 0.298 355 F C -0.161 175.648 175.800 0.015 0.000 1.113 355 F CA 0.475 58.481 58.000 0.009 0.000 1.214 355 F CB -1.699 37.303 39.000 0.004 0.000 0.978 355 F HN 0.432 nan 8.300 nan 0.000 0.474 356 P HA 0.149 nan 4.420 nan 0.000 0.232 356 P C -0.609 176.754 177.300 0.105 0.000 1.738 356 P CA 0.384 63.561 63.100 0.129 0.000 0.948 356 P CB -0.533 31.224 31.700 0.096 0.000 1.943 357 A N 2.074 124.960 122.820 0.109 0.000 2.922 357 A HA 0.383 4.705 4.320 0.003 0.000 0.298 357 A C -0.070 177.571 177.584 0.094 0.000 1.588 357 A CA -0.322 51.770 52.037 0.092 0.000 1.288 357 A CB -0.780 18.270 19.000 0.084 0.000 1.130 357 A HN 0.260 nan 8.150 nan 0.000 0.557 358 I N 1.690 122.327 120.570 0.112 0.000 2.382 358 I HA 0.154 4.325 4.170 0.003 0.000 0.285 358 I C -0.002 176.205 176.117 0.150 0.000 1.007 358 I CA -0.306 61.070 61.300 0.127 0.000 1.142 358 I CB 1.718 39.804 38.000 0.144 0.000 1.289 358 I HN 0.451 nan 8.210 nan 0.000 0.453 359 D N 5.482 125.963 120.400 0.134 0.000 2.422 359 D HA -0.167 4.475 4.640 0.003 0.000 0.263 359 D C 1.075 177.447 176.300 0.120 0.000 1.334 359 D CA 0.524 54.594 54.000 0.117 0.000 1.105 359 D CB 0.214 41.068 40.800 0.090 0.000 1.107 359 D HN 0.512 nan 8.370 nan 0.000 0.522 360 Y N 4.245 124.567 120.300 0.036 0.000 2.193 360 Y HA -0.267 4.285 4.550 0.003 0.000 0.285 360 Y C 1.571 177.473 175.900 0.004 0.000 1.166 360 Y CA 1.950 60.070 58.100 0.033 0.000 1.181 360 Y CB 0.000 38.492 38.460 0.053 0.000 0.976 360 Y HN 0.402 nan 8.280 nan 0.000 0.520 361 N N -0.851 117.877 118.700 0.047 0.000 2.300 361 N HA -0.049 4.693 4.740 0.003 0.000 0.179 361 N C 1.699 177.126 175.510 -0.138 0.000 1.016 361 N CA 0.599 53.605 53.050 -0.072 0.000 0.876 361 N CB -0.103 38.334 38.487 -0.083 0.000 0.979 361 N HN 0.197 nan 8.380 nan 0.000 0.432 362 R N 0.194 120.609 120.500 -0.141 0.000 2.280 362 R HA 0.238 4.580 4.340 0.003 0.000 0.195 362 R C -0.085 176.121 176.300 -0.158 0.000 0.935 362 R CA 0.100 56.048 56.100 -0.253 0.000 1.033 362 R CB 0.343 30.359 30.300 -0.472 0.000 0.964 362 R HN 0.087 nan 8.270 nan 0.000 0.489 363 S N -0.946 114.717 115.700 -0.062 0.000 2.681 363 S HA 0.702 5.174 4.470 0.003 0.000 0.270 363 S C 0.248 174.797 174.600 -0.085 0.000 1.209 363 S CA -0.081 58.123 58.200 0.008 0.000 0.988 363 S CB 1.747 64.938 63.200 -0.015 0.000 1.006 363 S HN 0.497 nan 8.310 nan 0.000 0.558 364 G N -0.548 108.221 108.800 -0.051 0.000 2.356 364 G HA2 0.405 4.367 3.960 0.003 0.000 0.288 364 G HA3 0.405 4.367 3.960 0.003 0.000 0.288 364 G C -1.046 173.843 174.900 -0.019 0.000 1.302 364 G CA -0.031 45.020 45.100 -0.082 0.000 0.887 364 G HN 0.882 nan 8.290 nan 0.000 0.521 365 T N -1.141 113.397 114.554 -0.027 0.000 2.889 365 T HA 0.665 5.016 4.350 0.003 0.000 0.315 365 T C -0.675 174.032 174.700 0.013 0.000 1.291 365 T CA -0.477 61.630 62.100 0.011 0.000 1.028 365 T CB 1.720 70.596 68.868 0.014 0.000 1.235 365 T HN 0.703 nan 8.240 nan 0.000 0.491 366 R N 2.204 122.726 120.500 0.036 0.000 2.490 366 R HA 0.464 4.805 4.340 0.003 0.000 0.278 366 R C 0.158 176.462 176.300 0.008 0.000 1.069 366 R CA -0.473 55.646 56.100 0.032 0.000 1.080 366 R CB 0.393 30.719 30.300 0.043 0.000 1.030 366 R HN 0.584 nan 8.270 nan 0.000 0.491 367 K N 1.644 122.047 120.400 0.005 0.000 3.156 367 K HA -0.240 4.082 4.320 0.003 0.000 0.266 367 K C 0.432 177.009 176.600 -0.039 0.000 0.966 367 K CA 1.496 57.773 56.287 -0.017 0.000 0.719 367 K CB -1.480 30.991 32.500 -0.048 0.000 1.333 367 K HN 0.920 nan 8.250 nan 0.000 0.468 368 E N 0.418 120.602 120.200 -0.027 0.000 2.333 368 E HA -0.210 4.142 4.350 0.003 0.000 0.198 368 E C 1.431 178.000 176.600 -0.051 0.000 1.007 368 E CA 1.264 57.628 56.400 -0.059 0.000 0.845 368 E CB 0.011 29.647 29.700 -0.107 0.000 0.766 368 E HN 0.565 nan 8.360 nan 0.000 0.507 369 E N 2.044 122.238 120.200 -0.009 0.000 2.216 369 E HA -0.148 4.204 4.350 0.003 0.000 0.192 369 E C 2.029 178.622 176.600 -0.012 0.000 0.988 369 E CA 0.735 57.144 56.400 0.015 0.000 0.834 369 E CB -0.323 29.416 29.700 0.066 0.000 0.772 369 E HN 0.466 nan 8.360 nan 0.000 0.479 370 L N 0.177 121.376 121.223 -0.040 0.000 2.341 370 L HA 0.106 4.447 4.340 0.003 0.000 0.214 370 L C 2.494 179.322 176.870 -0.071 0.000 1.115 370 L CA 0.248 55.054 54.840 -0.057 0.000 0.820 370 L CB -0.249 41.760 42.059 -0.083 0.000 0.944 370 L HN 0.007 nan 8.230 nan 0.000 0.452 371 L N -0.398 120.778 121.223 -0.078 0.000 2.418 371 L HA 0.049 4.391 4.340 0.003 0.000 0.218 371 L C 1.312 178.158 176.870 -0.041 0.000 1.125 371 L CA 0.368 55.167 54.840 -0.067 0.000 0.835 371 L CB -0.243 41.777 42.059 -0.065 0.000 0.953 371 L HN 0.393 nan 8.230 nan 0.000 0.454 372 T N -4.094 110.437 114.554 -0.038 0.000 2.841 372 T HA 0.493 4.845 4.350 0.003 0.000 0.276 372 T C 0.171 174.861 174.700 -0.017 0.000 1.003 372 T CA -0.489 61.593 62.100 -0.030 0.000 0.995 372 T CB 1.591 70.432 68.868 -0.045 0.000 1.260 372 T HN 0.036 nan 8.240 nan 0.000 0.581 373 T N -1.146 113.401 114.554 -0.011 0.000 2.927 373 T HA 0.337 4.689 4.350 0.003 0.000 0.281 373 T C 1.181 175.887 174.700 0.009 0.000 0.998 373 T CA -0.889 61.211 62.100 -0.001 0.000 1.019 373 T CB 1.020 69.889 68.868 0.002 0.000 1.061 373 T HN 0.641 nan 8.240 nan 0.000 0.518 374 Q N -0.106 119.706 119.800 0.019 0.000 2.308 374 Q HA -0.177 4.164 4.340 0.003 0.000 0.209 374 Q C 1.737 177.760 176.000 0.038 0.000 0.985 374 Q CA 1.521 57.345 55.803 0.035 0.000 0.881 374 Q CB -0.155 28.604 28.738 0.034 0.000 0.917 374 Q HN 0.687 nan 8.270 nan 0.000 0.443 375 E N 0.978 121.193 120.200 0.024 0.000 2.001 375 E HA -0.169 4.182 4.350 0.003 0.000 0.193 375 E C 1.712 178.306 176.600 -0.010 0.000 0.994 375 E CA 1.033 57.445 56.400 0.021 0.000 0.815 375 E CB -0.148 29.565 29.700 0.021 0.000 0.770 375 E HN 0.298 nan 8.360 nan 0.000 0.453 376 E N 0.019 120.202 120.200 -0.029 0.000 2.070 376 E HA -0.235 4.117 4.350 0.003 0.000 0.197 376 E C 2.086 178.624 176.600 -0.104 0.000 1.004 376 E CA 1.087 57.443 56.400 -0.073 0.000 0.805 376 E CB -0.136 29.532 29.700 -0.053 0.000 0.744 376 E HN 0.105 nan 8.360 nan 0.000 0.451 377 L N 1.112 122.302 121.223 -0.055 0.000 2.012 377 L HA -0.243 4.099 4.340 0.003 0.000 0.210 377 L C 2.330 179.217 176.870 0.029 0.000 1.073 377 L CA 1.859 56.665 54.840 -0.056 0.000 0.748 377 L CB -0.351 41.733 42.059 0.041 0.000 0.891 377 L HN 0.161 nan 8.230 nan 0.000 0.431 378 Q N -0.452 119.420 119.800 0.119 0.000 2.119 378 Q HA -0.253 4.089 4.340 0.003 0.000 0.201 378 Q C 2.162 178.209 176.000 0.080 0.000 0.972 378 Q CA 1.873 57.795 55.803 0.198 0.000 0.847 378 Q CB -0.130 28.695 28.738 0.144 0.000 0.903 378 Q HN 0.673 nan 8.270 nan 0.000 0.433 379 K N 0.240 120.561 120.400 -0.131 0.000 2.097 379 K HA -0.130 4.192 4.320 0.003 0.000 0.205 379 K C 1.898 178.094 176.600 -0.672 0.000 1.050 379 K CA 1.457 57.393 56.287 -0.584 0.000 0.938 379 K CB -0.158 31.874 32.500 -0.779 0.000 0.718 379 K HN 0.078 nan 8.250 nan 0.000 0.442 380 M N -0.341 119.044 119.600 -0.357 0.000 2.229 380 M HA -0.069 4.413 4.480 0.003 0.000 0.264 380 M C 1.646 177.887 176.300 -0.099 0.000 1.063 380 M CA 1.616 56.770 55.300 -0.244 0.000 1.114 380 M CB -0.256 32.175 32.600 -0.282 0.000 1.387 380 M HN 0.261 nan 8.290 nan 0.000 0.420 381 W N 0.242 121.540 121.300 -0.004 0.000 2.392 381 W HA -0.172 4.490 4.660 0.003 0.000 0.279 381 W C 1.931 178.519 176.519 0.113 0.000 1.225 381 W CA 0.117 57.496 57.345 0.058 0.000 1.233 381 W CB 0.027 29.510 29.460 0.038 0.000 1.122 381 W HN 0.132 nan 8.180 nan 0.000 0.561 382 I N -0.332 120.461 120.570 0.372 0.000 2.286 382 I HA -0.234 3.938 4.170 0.003 0.000 0.245 382 I C 2.223 178.574 176.117 0.390 0.000 1.104 382 I CA 1.361 62.897 61.300 0.394 0.000 1.397 382 I CB -1.629 36.706 38.000 0.558 0.000 1.072 382 I HN 0.066 nan 8.210 nan 0.000 0.417 383 L N 0.483 121.950 121.223 0.406 0.000 2.083 383 L HA -0.192 4.150 4.340 0.003 0.000 0.209 383 L C 2.926 180.007 176.870 0.352 0.000 1.083 383 L CA 1.217 56.286 54.840 0.381 0.000 0.752 383 L CB -0.227 42.032 42.059 0.335 0.000 0.899 383 L HN 0.206 nan 8.230 nan 0.000 0.433 384 R N -0.237 120.488 120.500 0.375 0.000 2.073 384 R HA -0.179 4.162 4.340 0.003 0.000 0.234 384 R C 2.256 178.782 176.300 0.377 0.000 1.134 384 R CA 1.375 57.719 56.100 0.406 0.000 0.952 384 R CB -0.265 30.239 30.300 0.340 0.000 0.850 384 R HN 0.337 nan 8.270 nan 0.000 0.433 385 K N 0.463 121.067 120.400 0.340 0.000 2.103 385 K HA -0.137 4.185 4.320 0.003 0.000 0.207 385 K C 2.103 178.815 176.600 0.187 0.000 1.048 385 K CA 1.376 57.807 56.287 0.240 0.000 0.930 385 K CB -0.168 32.444 32.500 0.188 0.000 0.716 385 K HN 0.169 nan 8.250 nan 0.000 0.444 386 I N 0.695 121.373 120.570 0.179 0.000 2.193 386 I HA -0.239 3.933 4.170 0.003 0.000 0.240 386 I C 2.155 178.293 176.117 0.034 0.000 1.084 386 I CA 1.201 62.552 61.300 0.084 0.000 1.365 386 I CB -0.143 37.914 38.000 0.095 0.000 1.064 386 I HN 0.085 nan 8.210 nan 0.000 0.410 387 I N -0.129 120.504 120.570 0.105 0.000 2.830 387 I HA -0.239 3.933 4.170 0.003 0.000 0.263 387 I C 2.528 178.724 176.117 0.131 0.000 1.230 387 I CA 0.580 61.924 61.300 0.073 0.000 1.480 387 I CB -0.621 37.458 38.000 0.133 0.000 1.095 387 I HN 0.379 nan 8.210 nan 0.000 0.455 388 H N 2.676 121.809 119.070 0.104 0.000 2.251 388 H HA -0.154 4.404 4.556 0.003 0.000 0.294 388 H C -0.563 174.794 175.328 0.049 0.000 1.078 388 H CA 2.210 58.315 56.048 0.094 0.000 1.246 388 H CB -1.181 28.642 29.762 0.102 0.000 1.358 388 H HN 0.187 nan 8.280 nan 0.000 0.488 389 P HA -0.002 nan 4.420 nan 0.000 0.233 389 P C 0.505 177.832 177.300 0.045 0.000 1.167 389 P CA 0.495 63.679 63.100 0.141 0.000 0.770 389 P CB -0.083 31.668 31.700 0.085 0.000 0.837 390 M N -0.220 119.386 119.600 0.011 0.000 2.243 390 M HA 0.239 4.721 4.480 0.003 0.000 0.341 390 M C 1.257 177.552 176.300 -0.008 0.000 1.130 390 M CA -0.074 55.207 55.300 -0.032 0.000 1.162 390 M CB 0.315 32.861 32.600 -0.089 0.000 1.497 390 M HN -0.062 nan 8.290 nan 0.000 0.456 391 G N 1.294 110.089 108.800 -0.009 0.000 2.653 391 G HA2 0.102 4.063 3.960 0.003 0.000 0.265 391 G HA3 0.102 4.063 3.960 0.003 0.000 0.265 391 G C 0.385 175.294 174.900 0.014 0.000 1.237 391 G CA -0.385 44.716 45.100 0.002 0.000 0.946 391 G HN 0.877 nan 8.290 nan 0.000 0.522 392 E N -0.767 119.443 120.200 0.017 0.000 2.001 392 E HA -0.121 4.231 4.350 0.003 0.000 0.193 392 E C 2.536 179.159 176.600 0.038 0.000 0.994 392 E CA 0.895 57.313 56.400 0.030 0.000 0.815 392 E CB -0.122 29.593 29.700 0.024 0.000 0.770 392 E HN 0.485 nan 8.360 nan 0.000 0.453 393 I N 1.976 122.561 120.570 0.026 0.000 2.208 393 I HA -0.270 3.902 4.170 0.003 0.000 0.245 393 I C 1.911 178.047 176.117 0.031 0.000 1.097 393 I CA 0.998 62.312 61.300 0.024 0.000 1.363 393 I CB -0.353 37.654 38.000 0.011 0.000 1.051 393 I HN 0.064 nan 8.210 nan 0.000 0.413 394 D N 1.266 121.683 120.400 0.027 0.000 2.123 394 D HA -0.200 4.442 4.640 0.003 0.000 0.196 394 D C 2.269 178.612 176.300 0.072 0.000 0.992 394 D CA 1.691 55.711 54.000 0.033 0.000 0.833 394 D CB -0.212 40.589 40.800 0.001 0.000 0.954 394 D HN 0.408 nan 8.370 nan 0.000 0.455 395 A N 0.975 123.836 122.820 0.068 0.000 1.877 395 A HA -0.167 4.155 4.320 0.003 0.000 0.216 395 A C 2.164 179.828 177.584 0.132 0.000 1.186 395 A CA 1.465 53.566 52.037 0.106 0.000 0.620 395 A CB -0.314 18.743 19.000 0.096 0.000 0.822 395 A HN 0.066 nan 8.150 nan 0.000 0.443 396 M N -0.459 119.194 119.600 0.088 0.000 2.236 396 M HA -0.015 4.467 4.480 0.003 0.000 0.266 396 M C 1.830 178.154 176.300 0.040 0.000 1.070 396 M CA 1.094 56.429 55.300 0.059 0.000 1.137 396 M CB -1.421 31.215 32.600 0.060 0.000 1.378 396 M HN 0.523 nan 8.290 nan 0.000 0.426 397 E N -0.775 119.456 120.200 0.051 0.000 2.150 397 E HA -0.198 4.154 4.350 0.003 0.000 0.193 397 E C 1.772 178.412 176.600 0.066 0.000 0.985 397 E CA 0.904 57.325 56.400 0.036 0.000 0.814 397 E CB -0.244 29.474 29.700 0.031 0.000 0.752 397 E HN 0.393 nan 8.360 nan 0.000 0.466 398 F N 1.004 120.930 119.950 -0.039 0.000 2.186 398 F HA -0.101 4.428 4.527 0.003 0.000 0.299 398 F C 1.745 177.512 175.800 -0.054 0.000 1.090 398 F CA 1.120 59.093 58.000 -0.045 0.000 1.307 398 F CB 0.005 38.977 39.000 -0.047 0.000 1.019 398 F HN -0.088 nan 8.300 nan 0.000 0.489 399 L N -0.540 120.558 121.223 -0.207 0.000 2.270 399 L HA -0.132 4.210 4.340 0.003 0.000 0.210 399 L C 2.415 179.172 176.870 -0.189 0.000 1.104 399 L CA 0.025 54.688 54.840 -0.295 0.000 0.804 399 L CB -0.438 41.512 42.059 -0.181 0.000 0.937 399 L HN 0.137 nan 8.230 nan 0.000 0.450 400 I N 0.601 121.106 120.570 -0.107 0.000 2.099 400 I HA -0.323 3.849 4.170 0.003 0.000 0.239 400 I C 2.225 178.290 176.117 -0.087 0.000 1.066 400 I CA 1.674 62.933 61.300 -0.068 0.000 1.324 400 I CB -0.977 36.998 38.000 -0.041 0.000 1.037 400 I HN 0.401 nan 8.210 nan 0.000 0.401 401 N N 0.674 119.313 118.700 -0.103 0.000 2.188 401 N HA -0.155 4.587 4.740 0.003 0.000 0.184 401 N C 1.723 177.158 175.510 -0.126 0.000 1.018 401 N CA 0.947 53.941 53.050 -0.093 0.000 0.858 401 N CB -0.150 38.294 38.487 -0.072 0.000 0.989 401 N HN 0.334 nan 8.380 nan 0.000 0.426 402 K N 1.036 121.305 120.400 -0.218 0.000 2.097 402 K HA 0.052 4.374 4.320 0.003 0.000 0.205 402 K C 2.106 178.621 176.600 -0.143 0.000 1.050 402 K CA 0.458 56.606 56.287 -0.232 0.000 0.938 402 K CB -0.283 31.960 32.500 -0.430 0.000 0.718 402 K HN 0.219 nan 8.250 nan 0.000 0.442 403 L N 0.264 121.412 121.223 -0.126 0.000 2.375 403 L HA 0.060 4.402 4.340 0.003 0.000 0.215 403 L C 1.840 178.689 176.870 -0.036 0.000 1.108 403 L CA 0.295 55.098 54.840 -0.062 0.000 0.830 403 L CB -0.187 41.842 42.059 -0.049 0.000 0.959 403 L HN -0.037 nan 8.230 nan 0.000 0.457 404 A N -0.770 122.024 122.820 -0.043 0.000 2.258 404 A HA 0.021 4.343 4.320 0.003 0.000 0.206 404 A C 1.949 179.520 177.584 -0.021 0.000 1.222 404 A CA 0.694 52.717 52.037 -0.024 0.000 0.822 404 A CB -0.381 18.605 19.000 -0.024 0.000 0.804 404 A HN 0.373 nan 8.150 nan 0.000 0.483 405 M N -1.072 118.513 119.600 -0.024 0.000 2.718 405 M HA 0.085 4.567 4.480 0.003 0.000 0.259 405 M C 1.223 177.523 176.300 -0.001 0.000 1.240 405 M CA 1.374 56.665 55.300 -0.016 0.000 1.210 405 M CB 0.296 32.880 32.600 -0.025 0.000 1.281 405 M HN 0.491 nan 8.290 nan 0.000 0.515 406 T N -2.794 111.763 114.554 0.005 0.000 2.604 406 T HA 0.441 4.793 4.350 0.003 0.000 0.267 406 T C 0.504 175.218 174.700 0.024 0.000 0.923 406 T CA -1.020 61.092 62.100 0.020 0.000 1.077 406 T CB 1.913 70.802 68.868 0.035 0.000 1.392 406 T HN -0.211 nan 8.240 nan 0.000 0.531 407 K N 0.032 120.451 120.400 0.033 0.000 2.465 407 K HA 0.244 4.566 4.320 0.003 0.000 0.176 407 K C 1.843 178.468 176.600 0.042 0.000 1.104 407 K CA 1.064 57.372 56.287 0.035 0.000 1.160 407 K CB -0.691 31.830 32.500 0.034 0.000 1.607 407 K HN 0.734 nan 8.250 nan 0.000 0.469 408 T N 0.593 115.178 114.554 0.051 0.000 3.479 408 T HA -0.024 4.328 4.350 0.003 0.000 0.197 408 T C 1.329 176.080 174.700 0.084 0.000 0.912 408 T CA 0.412 62.547 62.100 0.059 0.000 1.281 408 T CB -0.687 68.212 68.868 0.050 0.000 1.588 408 T HN 0.408 nan 8.240 nan 0.000 0.389 409 N N 1.513 120.261 118.700 0.081 0.000 2.443 409 N HA -0.140 4.602 4.740 0.003 0.000 0.184 409 N C 1.424 177.037 175.510 0.172 0.000 1.037 409 N CA 1.129 54.248 53.050 0.116 0.000 0.896 409 N CB -0.699 37.833 38.487 0.076 0.000 0.959 409 N HN 0.490 nan 8.380 nan 0.000 0.442 410 D N 1.852 122.330 120.400 0.129 0.000 2.123 410 D HA -0.233 4.409 4.640 0.003 0.000 0.196 410 D C 1.253 177.658 176.300 0.175 0.000 0.992 410 D CA 1.169 55.261 54.000 0.153 0.000 0.833 410 D CB -0.419 40.438 40.800 0.094 0.000 0.954 410 D HN 0.277 nan 8.370 nan 0.000 0.455 411 D N -1.440 119.041 120.400 0.136 0.000 2.203 411 D HA -0.209 4.432 4.640 0.003 0.000 0.199 411 D C 1.819 178.204 176.300 0.142 0.000 0.997 411 D CA 0.905 54.968 54.000 0.106 0.000 0.863 411 D CB -0.303 40.550 40.800 0.087 0.000 0.928 411 D HN 0.219 nan 8.370 nan 0.000 0.458 412 F N -1.204 118.790 119.950 0.072 0.000 2.374 412 F HA 0.124 4.653 4.527 0.003 0.000 0.291 412 F C 1.679 177.544 175.800 0.108 0.000 1.084 412 F CA 0.147 58.194 58.000 0.079 0.000 1.413 412 F CB -0.259 38.793 39.000 0.087 0.000 1.099 412 F HN -0.060 nan 8.300 nan 0.000 0.534 413 F N 1.134 121.169 119.950 0.141 0.000 2.216 413 F HA -0.095 4.434 4.527 0.003 0.000 0.300 413 F C 1.671 177.464 175.800 -0.012 0.000 1.085 413 F CA 1.331 59.369 58.000 0.063 0.000 1.326 413 F CB -0.133 38.908 39.000 0.070 0.000 1.027 413 F HN -0.196 nan 8.300 nan 0.000 0.497 414 E N 0.071 120.284 120.200 0.021 0.000 2.336 414 E HA 0.052 4.404 4.350 0.003 0.000 0.214 414 E C 0.836 177.351 176.600 -0.142 0.000 1.144 414 E CA 0.116 56.465 56.400 -0.085 0.000 1.294 414 E CB 0.412 30.130 29.700 0.030 0.000 1.263 414 E HN 0.489 nan 8.360 nan 0.000 0.439 415 M N -0.959 118.495 119.600 -0.242 0.000 2.279 415 M HA 0.170 4.652 4.480 0.003 0.000 0.278 415 M C 0.352 176.466 176.300 -0.309 0.000 1.142 415 M CA 0.400 55.526 55.300 -0.290 0.000 1.119 415 M CB 0.727 33.064 32.600 -0.438 0.000 1.741 415 M HN -0.111 nan 8.290 nan 0.000 0.601 416 M N 2.823 122.210 119.600 -0.355 0.000 3.763 416 M HA 0.120 4.601 4.480 0.003 0.000 0.183 416 M C -0.257 175.899 176.300 -0.240 0.000 1.544 416 M CA 0.487 55.620 55.300 -0.278 0.000 1.722 416 M CB -1.783 30.664 32.600 -0.254 0.000 1.155 416 M HN 0.136 nan 8.290 nan 0.000 0.528 417 K N 0.000 120.287 120.400 -0.189 0.000 2.780 417 K HA 0.000 4.322 4.320 0.003 0.000 0.191 417 K CA 0.000 56.199 56.287 -0.148 0.000 0.838 417 K CB 0.000 32.435 32.500 -0.109 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543