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 2vye_1_A DATA FIRST_RESID 9 DATA SEQUENCE IPPQSIEAEQ AVLGAVFLDP TALTLASERL IPEDFYRAAH QKIFHAMLRV DATA SEQUENCE ADKGEPVDLV TVTAELAALE QLEEVGGVSY LSELADSVPT AANVEYYARI DATA SEQUENCE VEEKSLLRRL IRTATSIAQD GYTREDEIDV LLDEAERKIM EVSQRKHSGA DATA SEQUENCE FKNIKDVLVQ TYDNIEMLHN RNGDITGIPT GFTELDRMTS GFQRSDLIIV DATA SEQUENCE AARPSVGKTA FALNIAQNVA TKTNENVAIF SLEMSAQQLV MRMLCAEGNI DATA SEQUENCE NAQNLRTGKL TPEDWGKLTM AMGSLSNAGI YIDDTPSIRV SDIRAKCRRL DATA SEQUENCE KQESGLGMVV IDYLQLIQGS GRNRENRQQE VSEISRSLKA LARELEVPVI DATA SEQUENCE ALSQLSRSVE QRQDXXPMMS DLRESGSIEQ DADIVAFLYR DDXXNKDSEN DATA SEQUENCE KNIIEIIIAK QRNGXXXXVQ LAFIKEYNKF VNL 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 9 I HA 0.000 nan 4.170 nan 0.000 0.288 9 I C 0.000 176.065 176.117 -0.087 0.000 1.063 9 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 9 I CB 0.000 37.982 38.000 -0.029 0.000 1.214 10 P HA 0.225 nan 4.420 nan 0.000 0.266 10 P C -2.492 174.652 177.300 -0.259 0.000 1.186 10 P CA -0.179 62.812 63.100 -0.182 0.000 0.767 10 P CB -0.096 31.478 31.700 -0.210 0.000 0.820 11 P HA 0.073 nan 4.420 nan 0.000 0.266 11 P C -0.773 176.362 177.300 -0.274 0.000 1.195 11 P CA 0.289 63.284 63.100 -0.174 0.000 0.768 11 P CB 0.389 32.020 31.700 -0.114 0.000 0.838 12 Q N 0.038 119.698 119.800 -0.234 0.000 2.776 12 Q HA 0.662 5.002 4.340 0.000 0.000 0.289 12 Q C -1.578 174.367 176.000 -0.091 0.000 0.912 12 Q CA -0.973 54.692 55.803 -0.230 0.000 0.789 12 Q CB 0.715 29.167 28.738 -0.477 0.000 1.498 12 Q HN 0.097 nan 8.270 nan 0.000 0.408 13 S N 1.322 117.012 115.700 -0.016 0.000 2.479 13 S HA 0.264 4.734 4.470 0.000 0.000 0.169 13 S C 0.571 175.216 174.600 0.075 0.000 1.181 13 S CA -0.471 57.740 58.200 0.018 0.000 1.169 13 S CB 0.368 63.566 63.200 -0.003 0.000 1.384 13 S HN 0.627 nan 8.310 nan 0.000 0.412 14 I N 2.264 122.914 120.570 0.133 0.000 2.052 14 I HA -0.178 3.992 4.170 0.000 0.000 0.235 14 I C 2.376 178.565 176.117 0.120 0.000 1.046 14 I CA 1.804 63.230 61.300 0.210 0.000 1.308 14 I CB -1.295 36.831 38.000 0.210 0.000 1.031 14 I HN 0.546 nan 8.210 nan 0.000 0.395 15 E N 0.945 121.190 120.200 0.075 0.000 2.233 15 E HA -0.259 4.091 4.350 0.000 0.000 0.210 15 E C 2.114 178.717 176.600 0.006 0.000 1.046 15 E CA 2.157 58.575 56.400 0.030 0.000 0.844 15 E CB -0.425 29.288 29.700 0.022 0.000 0.741 15 E HN 0.624 nan 8.360 nan 0.000 0.465 16 A N 0.509 123.343 122.820 0.023 0.000 1.850 16 A HA -0.103 4.217 4.320 0.000 0.000 0.212 16 A C 1.964 179.545 177.584 -0.006 0.000 1.208 16 A CA 0.937 52.991 52.037 0.029 0.000 0.609 16 A CB -0.329 18.699 19.000 0.048 0.000 0.860 16 A HN 0.132 nan 8.150 nan 0.000 0.448 17 E N 0.312 120.505 120.200 -0.013 0.000 2.037 17 E HA -0.359 3.991 4.350 0.000 0.000 0.214 17 E C 2.261 178.803 176.600 -0.097 0.000 1.041 17 E CA 2.022 58.400 56.400 -0.037 0.000 0.872 17 E CB -0.575 29.173 29.700 0.079 0.000 0.785 17 E HN 0.876 nan 8.360 nan 0.000 0.476 18 Q N 0.628 120.322 119.800 -0.176 0.000 2.308 18 Q HA -0.154 4.186 4.340 0.000 0.000 0.209 18 Q C 2.001 177.953 176.000 -0.080 0.000 0.985 18 Q CA 1.565 57.271 55.803 -0.162 0.000 0.881 18 Q CB -0.255 28.506 28.738 0.040 0.000 0.917 18 Q HN 0.230 nan 8.270 nan 0.000 0.443 19 A N 0.953 123.715 122.820 -0.097 0.000 1.969 19 A HA -0.043 4.277 4.320 0.000 0.000 0.218 19 A C 2.255 179.755 177.584 -0.141 0.000 1.169 19 A CA 1.196 53.120 52.037 -0.188 0.000 0.635 19 A CB -0.491 18.296 19.000 -0.356 0.000 0.810 19 A HN 0.250 nan 8.150 nan 0.000 0.445 20 V N 0.295 120.199 119.914 -0.017 0.000 2.223 20 V HA -0.279 3.841 4.120 0.000 0.000 0.244 20 V C 2.543 178.670 176.094 0.055 0.000 1.045 20 V CA 2.004 64.364 62.300 0.100 0.000 1.000 20 V CB -0.985 30.974 31.823 0.226 0.000 0.635 20 V HN 0.584 nan 8.190 nan 0.000 0.445 21 L N 0.474 121.716 121.223 0.031 0.000 1.991 21 L HA -0.240 4.100 4.340 0.000 0.000 0.221 21 L C 2.704 179.404 176.870 -0.282 0.000 1.079 21 L CA 2.193 56.941 54.840 -0.155 0.000 0.778 21 L CB -1.470 40.504 42.059 -0.142 0.000 0.893 21 L HN 0.534 nan 8.230 nan 0.000 0.437 22 G N -0.760 107.968 108.800 -0.120 0.000 2.503 22 G HA2 -0.317 3.643 3.960 0.000 0.000 0.221 22 G HA3 -0.317 3.643 3.960 0.000 0.000 0.221 22 G C 1.704 176.589 174.900 -0.024 0.000 1.131 22 G CA 1.044 46.131 45.100 -0.022 0.000 0.756 22 G HN 0.547 nan 8.290 nan 0.000 0.572 23 A N -0.142 122.654 122.820 -0.040 0.000 1.933 23 A HA 0.072 4.392 4.320 0.000 0.000 0.218 23 A C 2.608 180.195 177.584 0.005 0.000 1.175 23 A CA 1.792 53.836 52.037 0.012 0.000 0.628 23 A CB -0.613 18.427 19.000 0.067 0.000 0.814 23 A HN 0.288 nan 8.150 nan 0.000 0.444 24 V N -1.109 118.755 119.914 -0.082 0.000 2.358 24 V HA -0.190 3.930 4.120 0.000 0.000 0.246 24 V C 2.173 178.259 176.094 -0.012 0.000 1.047 24 V CA 1.815 64.052 62.300 -0.104 0.000 1.035 24 V CB -0.807 30.874 31.823 -0.237 0.000 0.658 24 V HN 0.583 nan 8.190 nan 0.000 0.452 25 F N -0.743 119.222 119.950 0.024 0.000 2.604 25 F HA 0.035 4.562 4.527 0.000 0.000 0.298 25 F C 1.938 177.749 175.800 0.017 0.000 1.131 25 F CA 0.532 58.542 58.000 0.017 0.000 1.457 25 F CB -0.628 38.385 39.000 0.021 0.000 1.095 25 F HN 0.097 nan 8.300 nan 0.000 0.574 26 L N -0.801 120.525 121.223 0.172 0.000 2.446 26 L HA 0.074 4.414 4.340 0.000 0.000 0.219 26 L C -0.373 176.548 176.870 0.085 0.000 1.116 26 L CA 0.695 55.602 54.840 0.112 0.000 0.844 26 L CB -0.159 41.949 42.059 0.081 0.000 0.970 26 L HN 0.083 nan 8.230 nan 0.000 0.457 27 D N -1.215 119.234 120.400 0.082 0.000 2.414 27 D HA 0.062 4.702 4.640 0.000 0.000 0.187 27 D C -2.095 174.236 176.300 0.051 0.000 1.255 27 D CA -0.796 53.241 54.000 0.062 0.000 0.825 27 D CB 1.286 42.117 40.800 0.053 0.000 1.912 27 D HN -0.296 nan 8.370 nan 0.000 0.530 28 P HA -0.267 nan 4.420 nan 0.000 0.217 28 P C 1.385 178.696 177.300 0.019 0.000 1.148 28 P CA 2.069 65.186 63.100 0.029 0.000 0.834 28 P CB -0.189 31.528 31.700 0.028 0.000 0.783 29 T N -2.275 112.294 114.554 0.026 0.000 2.869 29 T HA -0.135 4.215 4.350 0.000 0.000 0.270 29 T C 1.928 176.645 174.700 0.028 0.000 1.082 29 T CA 1.430 63.544 62.100 0.024 0.000 1.123 29 T CB -0.907 67.978 68.868 0.028 0.000 0.856 29 T HN 0.104 nan 8.240 nan 0.000 0.499 30 A N 1.842 124.683 122.820 0.035 0.000 1.851 30 A HA 0.045 4.365 4.320 0.000 0.000 0.216 30 A C 2.352 179.960 177.584 0.040 0.000 1.195 30 A CA 1.801 53.867 52.037 0.047 0.000 0.622 30 A CB -1.265 17.764 19.000 0.047 0.000 0.831 30 A HN 0.537 nan 8.150 nan 0.000 0.444 31 L N -0.154 121.074 121.223 0.009 0.000 2.021 31 L HA -0.236 4.104 4.340 0.000 0.000 0.215 31 L C 2.625 179.504 176.870 0.014 0.000 1.074 31 L CA 2.809 57.640 54.840 -0.014 0.000 0.760 31 L CB -0.840 41.167 42.059 -0.086 0.000 0.889 31 L HN 0.501 nan 8.230 nan 0.000 0.433 32 T N -0.051 114.507 114.554 0.007 0.000 2.570 32 T HA -0.294 4.056 4.350 0.000 0.000 0.266 32 T C 1.834 176.543 174.700 0.016 0.000 1.071 32 T CA 2.245 64.351 62.100 0.009 0.000 1.172 32 T CB -0.633 68.239 68.868 0.007 0.000 0.864 32 T HN 0.319 nan 8.240 nan 0.000 0.421 33 L N 1.006 122.239 121.223 0.016 0.000 2.013 33 L HA -0.181 4.159 4.340 0.000 0.000 0.212 33 L C 3.065 179.944 176.870 0.015 0.000 1.073 33 L CA 1.560 56.400 54.840 0.001 0.000 0.753 33 L CB -0.915 41.146 42.059 0.003 0.000 0.890 33 L HN 0.277 nan 8.230 nan 0.000 0.432 34 A N -0.745 122.123 122.820 0.080 0.000 1.859 34 A HA -0.319 4.001 4.320 0.000 0.000 0.217 34 A C 2.538 180.238 177.584 0.193 0.000 1.198 34 A CA 2.423 54.559 52.037 0.165 0.000 0.629 34 A CB -1.148 18.043 19.000 0.319 0.000 0.830 34 A HN 0.372 nan 8.150 nan 0.000 0.446 35 S N -0.896 114.948 115.700 0.240 0.000 2.440 35 S HA -0.200 4.270 4.470 0.000 0.000 0.240 35 S C 1.919 176.533 174.600 0.022 0.000 1.014 35 S CA 1.574 59.917 58.200 0.237 0.000 0.980 35 S CB -0.468 62.822 63.200 0.150 0.000 0.775 35 S HN 0.570 nan 8.310 nan 0.000 0.499 36 E N 0.147 120.299 120.200 -0.080 0.000 2.051 36 E HA -0.114 4.236 4.350 0.000 0.000 0.192 36 E C 2.330 178.682 176.600 -0.412 0.000 0.991 36 E CA 0.976 57.192 56.400 -0.307 0.000 0.799 36 E CB -0.086 29.487 29.700 -0.212 0.000 0.748 36 E HN 0.264 nan 8.360 nan 0.000 0.449 37 R N -0.210 120.182 120.500 -0.179 0.000 2.090 37 R HA 0.157 4.497 4.340 0.000 0.000 0.219 37 R C 1.051 177.304 176.300 -0.079 0.000 1.100 37 R CA 0.559 56.583 56.100 -0.127 0.000 0.991 37 R CB 0.047 30.281 30.300 -0.111 0.000 0.893 37 R HN 0.009 nan 8.270 nan 0.000 0.443 38 L N -0.292 120.882 121.223 -0.081 0.000 2.341 38 L HA 0.626 4.966 4.340 0.000 0.000 0.267 38 L C -0.059 176.758 176.870 -0.087 0.000 1.022 38 L CA -1.477 53.285 54.840 -0.130 0.000 0.844 38 L CB 1.118 43.000 42.059 -0.295 0.000 1.436 38 L HN -0.063 nan 8.230 nan 0.000 0.483 39 I N -4.796 115.697 120.570 -0.128 0.000 2.752 39 I HA 0.416 4.586 4.170 0.000 0.000 0.295 39 I C -2.520 173.545 176.117 -0.086 0.000 1.219 39 I CA -1.959 59.308 61.300 -0.054 0.000 1.030 39 I CB 2.281 40.294 38.000 0.021 0.000 1.259 39 I HN 0.221 nan 8.210 nan 0.000 0.423 40 P HA -0.247 nan 4.420 nan 0.000 0.222 40 P C 0.697 178.047 177.300 0.084 0.000 1.154 40 P CA 1.800 64.903 63.100 0.005 0.000 0.874 40 P CB 0.131 31.854 31.700 0.039 0.000 0.787 41 E N -1.660 118.568 120.200 0.046 0.000 2.511 41 E HA -0.087 4.263 4.350 0.000 0.000 0.196 41 E C 1.347 177.996 176.600 0.081 0.000 1.066 41 E CA 0.578 57.013 56.400 0.058 0.000 0.871 41 E CB -0.720 28.995 29.700 0.025 0.000 0.863 41 E HN 0.318 nan 8.360 nan 0.000 0.520 42 D N -0.533 119.916 120.400 0.082 0.000 2.213 42 D HA -0.014 4.626 4.640 0.000 0.000 0.205 42 D C 0.003 176.309 176.300 0.011 0.000 0.961 42 D CA 0.293 54.294 54.000 0.001 0.000 0.853 42 D CB 0.076 40.802 40.800 -0.123 0.000 0.967 42 D HN 0.092 nan 8.370 nan 0.000 0.496 43 F N 0.201 120.124 119.950 -0.044 0.000 2.496 43 F HA 0.002 4.529 4.527 0.000 0.000 0.344 43 F C 1.495 177.382 175.800 0.145 0.000 1.155 43 F CA -0.245 57.784 58.000 0.047 0.000 1.302 43 F CB 0.355 39.389 39.000 0.057 0.000 1.159 43 F HN -0.123 nan 8.300 nan 0.000 0.595 44 Y N 1.690 122.110 120.300 0.199 0.000 2.230 44 Y HA 0.150 4.700 4.550 0.000 0.000 0.294 44 Y C 1.380 177.361 175.900 0.135 0.000 1.120 44 Y CA 0.573 58.751 58.100 0.130 0.000 1.129 44 Y CB -0.115 38.398 38.460 0.089 0.000 1.040 44 Y HN 0.459 nan 8.280 nan 0.000 0.519 45 R N 0.865 121.446 120.500 0.135 0.000 2.449 45 R HA 0.231 4.571 4.340 0.000 0.000 0.296 45 R C 1.342 177.583 176.300 -0.098 0.000 1.047 45 R CA 0.526 56.566 56.100 -0.100 0.000 1.018 45 R CB 0.824 31.042 30.300 -0.138 0.000 0.962 45 R HN 0.453 nan 8.270 nan 0.000 0.428 46 A N 5.027 127.749 122.820 -0.163 0.000 1.884 46 A HA -0.309 4.011 4.320 0.000 0.000 0.219 46 A C 2.201 179.718 177.584 -0.112 0.000 1.197 46 A CA 2.188 54.158 52.037 -0.111 0.000 0.637 46 A CB -1.066 17.864 19.000 -0.117 0.000 0.827 46 A HN 0.972 nan 8.150 nan 0.000 0.450 47 A N -0.585 122.117 122.820 -0.197 0.000 1.869 47 A HA -0.307 4.014 4.320 0.000 0.000 0.218 47 A C 1.899 179.381 177.584 -0.170 0.000 1.203 47 A CA 2.121 54.005 52.037 -0.254 0.000 0.638 47 A CB -1.347 17.392 19.000 -0.436 0.000 0.831 47 A HN 0.798 nan 8.150 nan 0.000 0.450 48 H N -0.866 118.172 119.070 -0.054 0.000 2.457 48 H HA -0.131 4.425 4.556 0.000 0.000 0.297 48 H C 2.390 177.586 175.328 -0.219 0.000 1.092 48 H CA 1.152 57.148 56.048 -0.086 0.000 1.309 48 H CB -0.010 29.826 29.762 0.123 0.000 1.382 48 H HN 0.662 nan 8.280 nan 0.000 0.535 49 Q N 0.948 120.754 119.800 0.011 0.000 1.967 49 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 49 Q C 2.195 178.211 176.000 0.026 0.000 0.985 49 Q CA 1.448 57.249 55.803 -0.003 0.000 0.839 49 Q CB -0.018 28.741 28.738 0.035 0.000 0.906 49 Q HN 0.285 nan 8.270 nan 0.000 0.423 50 K N 0.742 121.158 120.400 0.028 0.000 2.044 50 K HA -0.140 4.180 4.320 0.000 0.000 0.210 50 K C 1.890 178.510 176.600 0.032 0.000 1.049 50 K CA 1.290 57.607 56.287 0.050 0.000 0.927 50 K CB -0.252 32.242 32.500 -0.011 0.000 0.713 50 K HN 0.187 nan 8.250 nan 0.000 0.443 51 I N -0.400 120.161 120.570 -0.015 0.000 2.335 51 I HA -0.266 3.904 4.170 0.000 0.000 0.251 51 I C 1.991 178.079 176.117 -0.048 0.000 1.129 51 I CA 1.049 62.336 61.300 -0.022 0.000 1.402 51 I CB -0.152 37.844 38.000 -0.007 0.000 1.069 51 I HN 0.100 nan 8.210 nan 0.000 0.424 52 F N 0.878 120.682 119.950 -0.244 0.000 2.149 52 F HA -0.208 4.319 4.527 0.000 0.000 0.294 52 F C 2.725 178.484 175.800 -0.068 0.000 1.095 52 F CA 1.625 59.455 58.000 -0.284 0.000 1.276 52 F CB -0.396 38.243 39.000 -0.601 0.000 1.023 52 F HN 0.049 nan 8.300 nan 0.000 0.480 53 H N 0.768 119.882 119.070 0.073 0.000 2.289 53 H HA -0.192 4.364 4.556 0.000 0.000 0.294 53 H C 2.154 177.451 175.328 -0.052 0.000 1.095 53 H CA 1.827 57.902 56.048 0.045 0.000 1.256 53 H CB -0.844 28.941 29.762 0.038 0.000 1.359 53 H HN 0.322 nan 8.280 nan 0.000 0.487 54 A N 0.926 123.757 122.820 0.020 0.000 1.841 54 A HA -0.236 4.084 4.320 0.000 0.000 0.216 54 A C 2.846 180.377 177.584 -0.088 0.000 1.199 54 A CA 2.227 54.212 52.037 -0.088 0.000 0.621 54 A CB -0.943 18.017 19.000 -0.068 0.000 0.835 54 A HN 0.503 nan 8.150 nan 0.000 0.445 55 M N -1.575 117.941 119.600 -0.139 0.000 2.399 55 M HA -0.236 4.244 4.480 0.000 0.000 0.263 55 M C 2.179 178.344 176.300 -0.225 0.000 1.067 55 M CA 2.056 57.233 55.300 -0.204 0.000 1.084 55 M CB -0.714 31.676 32.600 -0.350 0.000 1.252 55 M HN 0.392 nan 8.290 nan 0.000 0.454 56 L N 0.269 121.268 121.223 -0.372 0.000 2.197 56 L HA -0.231 4.109 4.340 0.000 0.000 0.215 56 L C 2.522 179.348 176.870 -0.074 0.000 1.095 56 L CA 1.809 56.508 54.840 -0.234 0.000 0.764 56 L CB -0.657 41.264 42.059 -0.230 0.000 0.897 56 L HN 0.197 nan 8.230 nan 0.000 0.436 57 R N -1.444 119.040 120.500 -0.026 0.000 2.073 57 R HA -0.114 4.226 4.340 0.000 0.000 0.234 57 R C 2.108 178.393 176.300 -0.024 0.000 1.134 57 R CA 1.719 57.820 56.100 0.001 0.000 0.952 57 R CB -0.516 29.768 30.300 -0.026 0.000 0.850 57 R HN 0.306 nan 8.270 nan 0.000 0.433 58 V N 0.661 120.551 119.914 -0.041 0.000 2.548 58 V HA -0.143 3.977 4.120 0.000 0.000 0.249 58 V C 2.369 178.446 176.094 -0.028 0.000 1.055 58 V CA 1.578 63.859 62.300 -0.032 0.000 1.065 58 V CB -0.441 31.365 31.823 -0.028 0.000 0.681 58 V HN 0.357 nan 8.190 nan 0.000 0.462 59 A N -0.301 122.494 122.820 -0.042 0.000 2.019 59 A HA -0.223 4.097 4.320 0.000 0.000 0.219 59 A C 1.946 179.519 177.584 -0.019 0.000 1.164 59 A CA 1.892 53.908 52.037 -0.035 0.000 0.644 59 A CB -0.462 18.504 19.000 -0.057 0.000 0.805 59 A HN 0.515 nan 8.150 nan 0.000 0.449 60 D N 0.013 120.404 120.400 -0.015 0.000 2.084 60 D HA -0.075 4.565 4.640 0.000 0.000 0.196 60 D C 1.572 177.871 176.300 -0.001 0.000 0.985 60 D CA 1.055 55.054 54.000 -0.001 0.000 0.826 60 D CB -0.256 40.550 40.800 0.009 0.000 0.978 60 D HN 0.374 nan 8.370 nan 0.000 0.456 61 K N -0.169 120.229 120.400 -0.004 0.000 2.589 61 K HA -0.003 4.317 4.320 0.000 0.000 0.195 61 K C 1.246 177.844 176.600 -0.004 0.000 1.040 61 K CA 0.651 56.935 56.287 -0.004 0.000 0.950 61 K CB 0.156 32.651 32.500 -0.008 0.000 0.781 61 K HN 0.267 nan 8.250 nan 0.000 0.486 62 G N 1.524 110.322 108.800 -0.003 0.000 2.317 62 G HA2 -0.325 3.635 3.960 0.000 0.000 0.227 62 G HA3 -0.325 3.635 3.960 0.000 0.000 0.227 62 G C 0.046 174.945 174.900 -0.003 0.000 1.042 62 G CA 0.071 45.169 45.100 -0.002 0.000 0.623 62 G HN 0.430 nan 8.290 nan 0.000 0.509 63 E N 3.627 123.824 120.200 -0.005 0.000 2.493 63 E HA 0.349 4.699 4.350 0.000 0.000 0.255 63 E C -1.380 175.218 176.600 -0.003 0.000 0.999 63 E CA -0.889 55.508 56.400 -0.005 0.000 0.934 63 E CB 0.647 30.343 29.700 -0.008 0.000 0.940 63 E HN 0.383 nan 8.360 nan 0.000 0.473 64 P HA -0.088 nan 4.420 nan 0.000 0.269 64 P C -0.662 176.646 177.300 0.013 0.000 1.217 64 P CA -0.089 63.015 63.100 0.006 0.000 0.783 64 P CB 0.606 32.312 31.700 0.009 0.000 0.898 65 V N 2.673 122.598 119.914 0.018 0.000 2.498 65 V HA 0.389 4.509 4.120 0.000 0.000 0.279 65 V C 0.514 176.657 176.094 0.081 0.000 1.048 65 V CA 0.367 62.689 62.300 0.037 0.000 0.967 65 V CB 0.484 32.314 31.823 0.012 0.000 0.988 65 V HN 0.882 nan 8.190 nan 0.000 0.473 66 D N 2.778 123.253 120.400 0.125 0.000 2.798 66 D HA 0.058 4.698 4.640 0.000 0.000 0.265 66 D C 0.397 176.747 176.300 0.083 0.000 1.223 66 D CA -0.743 53.334 54.000 0.130 0.000 0.743 66 D CB 1.222 42.046 40.800 0.040 0.000 1.276 66 D HN 0.365 nan 8.370 nan 0.000 0.421 67 L N 0.678 121.816 121.223 -0.142 0.000 1.951 67 L HA -0.244 4.096 4.340 0.000 0.000 0.222 67 L C 1.979 178.735 176.870 -0.189 0.000 1.078 67 L CA 2.296 56.873 54.840 -0.437 0.000 0.778 67 L CB -0.546 41.233 42.059 -0.467 0.000 0.893 67 L HN 0.440 nan 8.230 nan 0.000 0.436 68 V N 0.517 120.358 119.914 -0.121 0.000 2.222 68 V HA -0.438 3.682 4.120 0.000 0.000 0.252 68 V C 2.784 178.853 176.094 -0.042 0.000 1.060 68 V CA 2.958 65.215 62.300 -0.072 0.000 1.027 68 V CB -1.734 30.058 31.823 -0.051 0.000 0.644 68 V HN 0.869 nan 8.190 nan 0.000 0.448 69 T N -1.398 113.143 114.554 -0.021 0.000 2.653 69 T HA -0.276 4.074 4.350 0.000 0.000 0.268 69 T C 1.860 176.557 174.700 -0.004 0.000 1.035 69 T CA 2.186 64.281 62.100 -0.009 0.000 1.154 69 T CB -0.912 67.957 68.868 0.002 0.000 0.862 69 T HN 0.324 nan 8.240 nan 0.000 0.441 70 V N 1.808 121.734 119.914 0.020 0.000 2.453 70 V HA -0.115 4.005 4.120 0.000 0.000 0.247 70 V C 2.609 178.708 176.094 0.009 0.000 1.048 70 V CA 2.515 64.834 62.300 0.032 0.000 1.049 70 V CB -1.214 30.682 31.823 0.121 0.000 0.672 70 V HN 0.720 nan 8.190 nan 0.000 0.457 71 T N 1.000 115.549 114.554 -0.008 0.000 2.699 71 T HA -0.217 4.133 4.350 0.000 0.000 0.268 71 T C 1.983 176.667 174.700 -0.025 0.000 1.036 71 T CA 1.860 63.945 62.100 -0.025 0.000 1.147 71 T CB -0.661 68.179 68.868 -0.047 0.000 0.862 71 T HN 0.701 nan 8.240 nan 0.000 0.446 72 A N 1.591 124.396 122.820 -0.026 0.000 1.832 72 A HA -0.110 4.210 4.320 0.000 0.000 0.214 72 A C 2.250 179.815 177.584 -0.032 0.000 1.200 72 A CA 1.968 53.989 52.037 -0.027 0.000 0.610 72 A CB -0.895 18.090 19.000 -0.025 0.000 0.842 72 A HN 0.454 nan 8.150 nan 0.000 0.444 73 E N -0.323 119.857 120.200 -0.034 0.000 2.065 73 E HA -0.231 4.119 4.350 0.000 0.000 0.201 73 E C 1.753 178.318 176.600 -0.058 0.000 1.016 73 E CA 1.671 58.041 56.400 -0.050 0.000 0.818 73 E CB -0.500 29.166 29.700 -0.056 0.000 0.749 73 E HN 0.373 nan 8.360 nan 0.000 0.453 74 L N 0.103 121.297 121.223 -0.048 0.000 1.989 74 L HA -0.188 4.152 4.340 0.000 0.000 0.211 74 L C 2.367 179.210 176.870 -0.046 0.000 1.071 74 L CA 2.315 57.125 54.840 -0.049 0.000 0.749 74 L CB -1.093 40.946 42.059 -0.033 0.000 0.890 74 L HN 0.284 nan 8.230 nan 0.000 0.431 75 A N -0.890 121.908 122.820 -0.037 0.000 1.865 75 A HA -0.246 4.074 4.320 0.000 0.000 0.217 75 A C 2.463 180.026 177.584 -0.035 0.000 1.191 75 A CA 2.197 54.214 52.037 -0.033 0.000 0.623 75 A CB -1.279 17.703 19.000 -0.029 0.000 0.826 75 A HN 0.501 nan 8.150 nan 0.000 0.444 76 A N -0.827 121.970 122.820 -0.037 0.000 1.971 76 A HA -0.183 4.138 4.320 0.000 0.000 0.222 76 A C 2.064 179.623 177.584 -0.042 0.000 1.182 76 A CA 1.929 53.943 52.037 -0.038 0.000 0.649 76 A CB -0.541 18.434 19.000 -0.041 0.000 0.818 76 A HN 0.468 nan 8.150 nan 0.000 0.458 77 L N -1.507 119.684 121.223 -0.053 0.000 2.291 77 L HA 0.009 4.349 4.340 0.000 0.000 0.214 77 L C 0.645 177.489 176.870 -0.042 0.000 1.120 77 L CA 2.010 56.816 54.840 -0.056 0.000 0.799 77 L CB -1.154 40.858 42.059 -0.079 0.000 0.925 77 L HN 0.656 nan 8.230 nan 0.000 0.446 78 E N -0.930 119.247 120.200 -0.038 0.000 3.016 78 E HA -0.226 4.124 4.350 0.000 0.000 0.310 78 E C 0.794 177.374 176.600 -0.034 0.000 0.923 78 E CA 0.414 56.795 56.400 -0.031 0.000 1.013 78 E CB -1.162 28.523 29.700 -0.026 0.000 1.490 78 E HN 0.595 nan 8.360 nan 0.000 0.403 79 Q N -0.251 119.524 119.800 -0.041 0.000 2.352 79 Q HA 0.210 4.550 4.340 0.000 0.000 0.212 79 Q C 2.111 178.080 176.000 -0.051 0.000 0.888 79 Q CA -0.159 55.616 55.803 -0.047 0.000 0.934 79 Q CB 0.574 29.280 28.738 -0.053 0.000 1.093 79 Q HN 0.367 nan 8.270 nan 0.000 0.523 80 L N 1.215 122.412 121.223 -0.043 0.000 1.943 80 L HA -0.211 4.129 4.340 0.000 0.000 0.215 80 L C 2.067 178.913 176.870 -0.041 0.000 1.074 80 L CA 1.555 56.371 54.840 -0.041 0.000 0.759 80 L CB -0.303 41.739 42.059 -0.030 0.000 0.888 80 L HN 0.278 nan 8.230 nan 0.000 0.433 81 E N -0.565 119.617 120.200 -0.030 0.000 2.393 81 E HA -0.294 4.056 4.350 0.000 0.000 0.201 81 E C 1.769 178.349 176.600 -0.034 0.000 1.025 81 E CA 1.082 57.467 56.400 -0.024 0.000 0.856 81 E CB 0.045 29.734 29.700 -0.018 0.000 0.771 81 E HN 0.489 nan 8.360 nan 0.000 0.526 82 E N 0.384 120.556 120.200 -0.047 0.000 2.011 82 E HA -0.118 4.232 4.350 0.000 0.000 0.191 82 E C 1.768 178.314 176.600 -0.091 0.000 0.980 82 E CA 1.142 57.507 56.400 -0.059 0.000 0.814 82 E CB 0.192 29.857 29.700 -0.058 0.000 0.775 82 E HN 0.149 nan 8.360 nan 0.000 0.454 83 V N -0.748 119.092 119.914 -0.124 0.000 3.515 83 V HA 0.307 4.427 4.120 0.000 0.000 0.298 83 V C 0.903 176.832 176.094 -0.274 0.000 1.206 83 V CA 0.675 62.839 62.300 -0.225 0.000 1.253 83 V CB -0.946 30.731 31.823 -0.244 0.000 1.035 83 V HN 0.508 nan 8.190 nan 0.000 0.428 84 G N -1.053 107.674 108.800 -0.121 0.000 2.147 84 G HA2 0.107 4.067 3.960 0.000 0.000 0.244 84 G HA3 0.107 4.067 3.960 0.000 0.000 0.244 84 G C 1.121 176.040 174.900 0.031 0.000 1.005 84 G CA 0.180 45.269 45.100 -0.018 0.000 0.713 84 G HN 2.439 nan 8.290 nan 0.000 0.515 85 G N -2.252 106.544 108.800 -0.007 0.000 2.915 85 G HA2 0.057 4.018 3.960 0.000 0.000 0.337 85 G HA3 0.057 4.018 3.960 0.000 0.000 0.337 85 G C 1.454 176.381 174.900 0.044 0.000 1.477 85 G CA 1.585 46.694 45.100 0.015 0.000 0.916 85 G HN 1.899 nan 8.290 nan 0.000 0.550 86 V N -1.970 117.958 119.914 0.025 0.000 2.469 86 V HA -0.143 3.977 4.120 0.000 0.000 0.251 86 V C 2.701 178.831 176.094 0.060 0.000 1.064 86 V CA 2.963 65.273 62.300 0.018 0.000 1.066 86 V CB -1.081 30.726 31.823 -0.027 0.000 0.667 86 V HN 1.356 nan 8.190 nan 0.000 0.461 87 S N -0.029 115.710 115.700 0.066 0.000 2.389 87 S HA -0.309 4.161 4.470 0.000 0.000 0.231 87 S C 1.795 176.479 174.600 0.140 0.000 1.052 87 S CA 2.551 60.798 58.200 0.078 0.000 1.053 87 S CB -0.778 62.465 63.200 0.072 0.000 0.886 87 S HN 0.859 nan 8.310 nan 0.000 0.456 88 Y N 1.600 121.922 120.300 0.038 0.000 2.337 88 Y HA 0.170 4.721 4.550 0.000 0.000 0.293 88 Y C 1.823 177.790 175.900 0.111 0.000 1.123 88 Y CA 0.526 58.669 58.100 0.070 0.000 1.201 88 Y CB -0.335 38.167 38.460 0.071 0.000 1.011 88 Y HN 0.143 nan 8.280 nan 0.000 0.545 89 L N -1.097 120.333 121.223 0.345 0.000 2.141 89 L HA -0.198 4.142 4.340 0.000 0.000 0.209 89 L C 2.411 179.385 176.870 0.174 0.000 1.094 89 L CA 1.251 56.282 54.840 0.320 0.000 0.763 89 L CB -0.646 41.475 42.059 0.103 0.000 0.908 89 L HN 0.094 nan 8.230 nan 0.000 0.437 90 S N -0.018 115.730 115.700 0.081 0.000 2.354 90 S HA -0.238 4.232 4.470 0.000 0.000 0.219 90 S C 1.776 176.423 174.600 0.079 0.000 1.035 90 S CA 1.521 59.740 58.200 0.032 0.000 1.037 90 S CB -0.394 62.817 63.200 0.018 0.000 0.956 90 S HN 0.439 nan 8.310 nan 0.000 0.428 91 E N 1.039 121.282 120.200 0.072 0.000 2.108 91 E HA -0.215 4.135 4.350 0.000 0.000 0.203 91 E C 2.115 178.748 176.600 0.055 0.000 1.022 91 E CA 1.281 57.690 56.400 0.014 0.000 0.823 91 E CB -0.491 29.146 29.700 -0.106 0.000 0.744 91 E HN 0.366 nan 8.360 nan 0.000 0.456 92 L N 0.535 121.861 121.223 0.172 0.000 1.971 92 L HA -0.279 4.061 4.340 0.000 0.000 0.215 92 L C 2.605 179.607 176.870 0.220 0.000 1.072 92 L CA 1.434 56.419 54.840 0.241 0.000 0.758 92 L CB -0.544 41.785 42.059 0.451 0.000 0.889 92 L HN 0.173 nan 8.230 nan 0.000 0.433 93 A N -0.974 122.042 122.820 0.327 0.000 2.042 93 A HA -0.308 4.012 4.320 0.000 0.000 0.222 93 A C 1.939 179.589 177.584 0.110 0.000 1.167 93 A CA 2.322 54.513 52.037 0.257 0.000 0.649 93 A CB -0.576 18.539 19.000 0.192 0.000 0.809 93 A HN 0.488 nan 8.150 nan 0.000 0.457 94 D N -1.151 119.292 120.400 0.071 0.000 2.183 94 D HA 0.004 4.644 4.640 0.000 0.000 0.205 94 D C 2.006 178.304 176.300 -0.003 0.000 0.962 94 D CA 1.098 55.113 54.000 0.024 0.000 0.849 94 D CB -0.082 40.724 40.800 0.009 0.000 0.978 94 D HN 0.266 nan 8.370 nan 0.000 0.488 95 S N -0.449 115.245 115.700 -0.010 0.000 2.520 95 S HA -0.083 4.388 4.470 0.000 0.000 0.249 95 S C 0.816 175.356 174.600 -0.100 0.000 0.983 95 S CA 0.074 58.245 58.200 -0.048 0.000 0.958 95 S CB -0.049 63.126 63.200 -0.042 0.000 0.750 95 S HN 0.143 nan 8.310 nan 0.000 0.527 96 V N 1.307 121.156 119.914 -0.108 0.000 2.716 96 V HA 0.312 4.432 4.120 0.000 0.000 0.304 96 V C -1.773 174.228 176.094 -0.155 0.000 1.053 96 V CA -1.722 60.452 62.300 -0.209 0.000 0.984 96 V CB 1.449 33.163 31.823 -0.181 0.000 1.021 96 V HN 0.061 nan 8.190 nan 0.000 0.467 97 P HA 0.147 nan 4.420 nan 0.000 0.216 97 P C -0.190 177.110 177.300 0.000 0.000 1.154 97 P CA 0.784 63.845 63.100 -0.065 0.000 0.857 97 P CB 0.235 31.926 31.700 -0.015 0.000 0.787 98 T N -2.640 111.936 114.554 0.038 0.000 4.252 98 T HA 0.449 4.799 4.350 0.000 0.000 0.395 98 T C 0.591 175.392 174.700 0.167 0.000 1.131 98 T CA -0.009 62.144 62.100 0.088 0.000 1.087 98 T CB 0.147 69.070 68.868 0.091 0.000 1.218 98 T HN -0.036 nan 8.240 nan 0.000 0.470 99 A N 4.087 126.981 122.820 0.124 0.000 1.940 99 A HA 0.066 4.386 4.320 0.000 0.000 0.221 99 A C 2.633 180.331 177.584 0.191 0.000 1.190 99 A CA 2.786 54.919 52.037 0.160 0.000 0.647 99 A CB -1.270 17.790 19.000 0.100 0.000 0.821 99 A HN 1.798 nan 8.150 nan 0.000 0.457 100 A N -0.537 122.366 122.820 0.139 0.000 2.204 100 A HA -0.194 4.126 4.320 0.000 0.000 0.220 100 A C 1.366 179.029 177.584 0.132 0.000 1.165 100 A CA 1.798 53.902 52.037 0.112 0.000 0.671 100 A CB -0.481 18.564 19.000 0.076 0.000 0.792 100 A HN 0.613 nan 8.150 nan 0.000 0.473 101 N N -1.200 117.611 118.700 0.186 0.000 2.200 101 N HA 0.066 4.806 4.740 0.000 0.000 0.224 101 N C 1.066 176.560 175.510 -0.028 0.000 1.179 101 N CA 0.521 53.624 53.050 0.089 0.000 0.877 101 N CB 0.455 38.858 38.487 -0.140 0.000 1.072 101 N HN 0.200 nan 8.380 nan 0.000 0.519 102 V N 1.257 121.320 119.914 0.249 0.000 2.439 102 V HA -0.306 3.814 4.120 0.000 0.000 0.253 102 V C 1.864 178.012 176.094 0.090 0.000 1.074 102 V CA 2.004 64.517 62.300 0.355 0.000 1.076 102 V CB -0.044 31.929 31.823 0.250 0.000 0.664 102 V HN 0.278 nan 8.190 nan 0.000 0.461 103 E N -0.861 119.317 120.200 -0.037 0.000 2.013 103 E HA -0.269 4.081 4.350 0.000 0.000 0.202 103 E C 2.046 178.462 176.600 -0.307 0.000 1.018 103 E CA 2.219 58.494 56.400 -0.208 0.000 0.834 103 E CB -0.503 28.968 29.700 -0.383 0.000 0.770 103 E HN 0.776 nan 8.360 nan 0.000 0.459 104 Y N 0.169 120.277 120.300 -0.321 0.000 2.029 104 Y HA -0.351 4.199 4.550 0.000 0.000 0.269 104 Y C 2.405 178.131 175.900 -0.291 0.000 1.201 104 Y CA 2.074 59.965 58.100 -0.348 0.000 1.115 104 Y CB -1.427 36.752 38.460 -0.467 0.000 0.945 104 Y HN 0.242 nan 8.280 nan 0.000 0.497 105 Y N -0.634 119.747 120.300 0.136 0.000 2.030 105 Y HA -0.380 4.170 4.550 0.000 0.000 0.272 105 Y C 2.692 178.570 175.900 -0.036 0.000 1.185 105 Y CA 0.911 59.035 58.100 0.040 0.000 1.120 105 Y CB -1.091 37.392 38.460 0.038 0.000 0.955 105 Y HN 0.177 nan 8.280 nan 0.000 0.495 106 A N 0.460 123.324 122.820 0.073 0.000 1.892 106 A HA -0.255 4.065 4.320 0.000 0.000 0.218 106 A C 2.219 179.733 177.584 -0.117 0.000 1.188 106 A CA 2.006 54.014 52.037 -0.049 0.000 0.631 106 A CB -0.784 18.197 19.000 -0.032 0.000 0.822 106 A HN 0.436 nan 8.150 nan 0.000 0.447 107 R N -0.544 119.884 120.500 -0.120 0.000 2.097 107 R HA -0.176 4.164 4.340 0.000 0.000 0.236 107 R C 2.076 178.317 176.300 -0.098 0.000 1.135 107 R CA 1.995 58.020 56.100 -0.126 0.000 0.934 107 R CB -0.730 29.477 30.300 -0.155 0.000 0.846 107 R HN 0.648 nan 8.270 nan 0.000 0.431 108 I N 0.602 121.136 120.570 -0.061 0.000 2.300 108 I HA -0.292 3.878 4.170 0.000 0.000 0.252 108 I C 2.309 178.378 176.117 -0.080 0.000 1.119 108 I CA 1.200 62.476 61.300 -0.041 0.000 1.384 108 I CB -0.453 37.554 38.000 0.013 0.000 1.062 108 I HN 0.035 nan 8.210 nan 0.000 0.426 109 V N 0.734 120.572 119.914 -0.126 0.000 2.358 109 V HA -0.259 3.861 4.120 0.000 0.000 0.246 109 V C 2.532 178.493 176.094 -0.221 0.000 1.047 109 V CA 2.054 64.220 62.300 -0.224 0.000 1.035 109 V CB -0.596 30.979 31.823 -0.414 0.000 0.658 109 V HN 0.490 nan 8.190 nan 0.000 0.452 110 E N 0.315 120.400 120.200 -0.191 0.000 2.051 110 E HA -0.254 4.096 4.350 0.000 0.000 0.192 110 E C 2.151 178.688 176.600 -0.105 0.000 0.991 110 E CA 1.716 58.026 56.400 -0.150 0.000 0.799 110 E CB -0.075 29.552 29.700 -0.121 0.000 0.748 110 E HN 0.712 nan 8.360 nan 0.000 0.449 111 E N 0.287 120.433 120.200 -0.090 0.000 2.012 111 E HA -0.227 4.123 4.350 0.000 0.000 0.197 111 E C 2.141 178.699 176.600 -0.070 0.000 1.007 111 E CA 1.391 57.750 56.400 -0.069 0.000 0.816 111 E CB -0.074 29.592 29.700 -0.057 0.000 0.762 111 E HN 0.007 nan 8.360 nan 0.000 0.451 112 K N 0.617 120.969 120.400 -0.079 0.000 2.228 112 K HA -0.134 4.186 4.320 0.000 0.000 0.205 112 K C 2.116 178.664 176.600 -0.086 0.000 1.045 112 K CA 0.979 57.214 56.287 -0.086 0.000 0.931 112 K CB -0.520 31.923 32.500 -0.096 0.000 0.727 112 K HN -0.037 nan 8.250 nan 0.000 0.458 113 S N -0.021 115.628 115.700 -0.084 0.000 2.362 113 S HA 0.024 4.494 4.470 0.000 0.000 0.221 113 S C 1.577 176.151 174.600 -0.044 0.000 1.032 113 S CA 0.604 58.767 58.200 -0.061 0.000 0.973 113 S CB -0.216 62.934 63.200 -0.084 0.000 0.849 113 S HN 0.315 nan 8.310 nan 0.000 0.465 114 L N 1.946 123.140 121.223 -0.049 0.000 1.994 114 L HA -0.020 4.320 4.340 0.000 0.000 0.208 114 L C 2.049 178.900 176.870 -0.032 0.000 1.071 114 L CA 1.871 56.690 54.840 -0.036 0.000 0.745 114 L CB -1.376 40.661 42.059 -0.037 0.000 0.892 114 L HN 0.402 nan 8.230 nan 0.000 0.431 115 L N -0.234 120.966 121.223 -0.039 0.000 2.129 115 L HA -0.242 4.098 4.340 0.000 0.000 0.212 115 L C 2.912 179.762 176.870 -0.033 0.000 1.087 115 L CA 1.071 55.889 54.840 -0.036 0.000 0.757 115 L CB -0.676 41.357 42.059 -0.043 0.000 0.896 115 L HN 0.376 nan 8.230 nan 0.000 0.434 116 R N 0.037 120.515 120.500 -0.037 0.000 2.094 116 R HA -0.235 4.105 4.340 0.000 0.000 0.239 116 R C 2.392 178.685 176.300 -0.011 0.000 1.137 116 R CA 1.712 57.796 56.100 -0.027 0.000 0.943 116 R CB -0.429 29.862 30.300 -0.016 0.000 0.850 116 R HN 0.177 nan 8.270 nan 0.000 0.433 117 R N 0.971 121.466 120.500 -0.008 0.000 2.096 117 R HA -0.112 4.228 4.340 0.000 0.000 0.235 117 R C 2.130 178.427 176.300 -0.005 0.000 1.127 117 R CA 1.017 57.115 56.100 -0.003 0.000 0.968 117 R CB -0.661 29.636 30.300 -0.004 0.000 0.861 117 R HN 0.111 nan 8.270 nan 0.000 0.440 118 L N 0.001 121.217 121.223 -0.010 0.000 2.131 118 L HA -0.042 4.298 4.340 0.000 0.000 0.210 118 L C 1.866 178.732 176.870 -0.007 0.000 1.092 118 L CA 1.641 56.476 54.840 -0.009 0.000 0.759 118 L CB -0.182 41.868 42.059 -0.014 0.000 0.903 118 L HN 0.264 nan 8.230 nan 0.000 0.435 119 I N -2.020 118.544 120.570 -0.009 0.000 2.339 119 I HA -0.143 4.027 4.170 0.000 0.000 0.245 119 I C 2.501 178.617 176.117 -0.001 0.000 1.096 119 I CA 0.283 61.579 61.300 -0.007 0.000 1.408 119 I CB -0.347 37.645 38.000 -0.012 0.000 1.092 119 I HN 0.135 nan 8.210 nan 0.000 0.423 120 R N 1.024 121.525 120.500 0.001 0.000 2.070 120 R HA -0.151 4.189 4.340 0.000 0.000 0.232 120 R C 2.513 178.817 176.300 0.006 0.000 1.138 120 R CA 2.343 58.446 56.100 0.006 0.000 0.936 120 R CB -1.264 29.043 30.300 0.012 0.000 0.839 120 R HN 0.492 nan 8.270 nan 0.000 0.429 121 T N -0.758 113.799 114.554 0.005 0.000 2.699 121 T HA -0.151 4.199 4.350 0.000 0.000 0.268 121 T C 2.045 176.750 174.700 0.008 0.000 1.036 121 T CA 1.628 63.732 62.100 0.006 0.000 1.147 121 T CB -0.353 68.517 68.868 0.004 0.000 0.862 121 T HN 0.261 nan 8.240 nan 0.000 0.446 122 A N 1.870 124.695 122.820 0.007 0.000 1.855 122 A HA -0.024 4.296 4.320 0.000 0.000 0.215 122 A C 2.716 180.308 177.584 0.014 0.000 1.191 122 A CA 2.215 54.259 52.037 0.011 0.000 0.613 122 A CB -1.548 17.456 19.000 0.008 0.000 0.829 122 A HN 0.571 nan 8.150 nan 0.000 0.442 123 T N -0.222 114.338 114.554 0.009 0.000 2.699 123 T HA -0.187 4.163 4.350 0.000 0.000 0.268 123 T C 2.188 176.892 174.700 0.007 0.000 1.036 123 T CA 1.855 63.958 62.100 0.006 0.000 1.147 123 T CB -0.486 68.381 68.868 -0.002 0.000 0.862 123 T HN 0.486 nan 8.240 nan 0.000 0.446 124 S N 0.364 116.069 115.700 0.008 0.000 2.419 124 S HA -0.033 4.437 4.470 0.000 0.000 0.233 124 S C 1.974 176.587 174.600 0.022 0.000 1.016 124 S CA 0.653 58.859 58.200 0.010 0.000 0.974 124 S CB -0.570 62.636 63.200 0.010 0.000 0.786 124 S HN 0.479 nan 8.310 nan 0.000 0.492 125 I N 1.337 121.923 120.570 0.027 0.000 2.202 125 I HA -0.138 4.032 4.170 0.000 0.000 0.242 125 I C 2.828 178.985 176.117 0.066 0.000 1.091 125 I CA 1.120 62.443 61.300 0.038 0.000 1.368 125 I CB -0.726 37.293 38.000 0.031 0.000 1.058 125 I HN 0.345 nan 8.210 nan 0.000 0.410 126 A N 0.431 123.296 122.820 0.075 0.000 1.908 126 A HA -0.261 4.059 4.320 0.000 0.000 0.218 126 A C 2.285 179.966 177.584 0.163 0.000 1.181 126 A CA 1.632 53.754 52.037 0.140 0.000 0.627 126 A CB -0.685 18.377 19.000 0.104 0.000 0.818 126 A HN 0.476 nan 8.150 nan 0.000 0.445 127 Q N -0.756 119.068 119.800 0.040 0.000 2.084 127 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 127 Q C 1.369 177.415 176.000 0.075 0.000 0.978 127 Q CA 1.568 57.365 55.803 -0.010 0.000 0.844 127 Q CB -0.235 28.485 28.738 -0.029 0.000 0.898 127 Q HN 0.589 nan 8.270 nan 0.000 0.426 128 D N -0.469 119.979 120.400 0.079 0.000 2.224 128 D HA -0.051 4.589 4.640 0.000 0.000 0.205 128 D C 1.795 178.162 176.300 0.110 0.000 0.965 128 D CA 0.960 55.006 54.000 0.077 0.000 0.852 128 D CB -0.399 40.429 40.800 0.048 0.000 0.947 128 D HN 0.344 nan 8.370 nan 0.000 0.494 129 G N -0.071 108.821 108.800 0.154 0.000 2.469 129 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 129 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 129 G C 1.219 176.195 174.900 0.126 0.000 1.150 129 G CA 0.724 45.901 45.100 0.128 0.000 0.763 129 G HN 0.282 nan 8.290 nan 0.000 0.561 130 Y N 1.065 121.365 120.300 0.001 0.000 2.365 130 Y HA 0.079 4.629 4.550 0.000 0.000 0.293 130 Y C 3.140 179.040 175.900 0.001 0.000 1.119 130 Y CA 1.118 59.219 58.100 0.001 0.000 1.203 130 Y CB -0.677 37.783 38.460 0.001 0.000 1.026 130 Y HN 0.119 nan 8.280 nan 0.000 0.549 131 T N 0.944 115.598 114.554 0.167 0.000 2.612 131 T HA -0.088 4.262 4.350 0.000 0.000 0.251 131 T C 0.736 175.471 174.700 0.058 0.000 1.090 131 T CA 0.588 62.742 62.100 0.090 0.000 1.198 131 T CB -0.512 68.393 68.868 0.061 0.000 0.878 131 T HN 0.212 nan 8.240 nan 0.000 0.401 132 R N 2.408 122.936 120.500 0.047 0.000 2.309 132 R HA 0.310 4.650 4.340 0.000 0.000 0.331 132 R C 0.001 176.315 176.300 0.023 0.000 1.116 132 R CA 0.102 56.219 56.100 0.029 0.000 0.970 132 R CB 0.166 30.480 30.300 0.023 0.000 1.024 132 R HN 0.337 nan 8.270 nan 0.000 0.472 133 E N 2.773 122.983 120.200 0.017 0.000 2.736 133 E HA -0.006 4.344 4.350 0.000 0.000 0.208 133 E C -0.579 176.022 176.600 0.001 0.000 0.996 133 E CA 0.009 56.410 56.400 0.003 0.000 1.104 133 E CB 0.548 30.248 29.700 0.000 0.000 1.111 133 E HN 0.793 nan 8.360 nan 0.000 0.455 134 D N -0.508 119.895 120.400 0.005 0.000 2.540 134 D HA 0.048 4.688 4.640 0.000 0.000 0.229 134 D C -0.501 175.800 176.300 0.002 0.000 1.250 134 D CA -0.134 53.868 54.000 0.003 0.000 0.817 134 D CB 0.190 40.994 40.800 0.006 0.000 1.060 134 D HN 0.078 nan 8.370 nan 0.000 0.508 135 E N 0.453 120.654 120.200 0.002 0.000 2.635 135 E HA 0.130 4.481 4.350 0.000 0.000 0.388 135 E C 0.083 176.683 176.600 0.001 0.000 1.027 135 E CA -0.201 56.200 56.400 0.001 0.000 0.713 135 E CB 0.176 29.878 29.700 0.003 0.000 1.536 135 E HN 0.095 nan 8.360 nan 0.000 0.388 136 I N -2.254 118.315 120.570 -0.002 0.000 2.852 136 I HA 0.099 4.269 4.170 0.000 0.000 0.264 136 I C 1.355 177.470 176.117 -0.003 0.000 1.179 136 I CA 0.828 62.126 61.300 -0.004 0.000 1.480 136 I CB -0.119 37.876 38.000 -0.009 0.000 1.111 136 I HN 0.128 nan 8.210 nan 0.000 0.441 137 D N 1.908 122.307 120.400 -0.003 0.000 2.106 137 D HA -0.169 4.471 4.640 0.000 0.000 0.191 137 D C 2.440 178.740 176.300 -0.000 0.000 0.997 137 D CA 2.068 56.067 54.000 -0.002 0.000 0.834 137 D CB -0.501 40.298 40.800 -0.002 0.000 0.956 137 D HN 0.276 nan 8.370 nan 0.000 0.448 138 V N 1.063 120.977 119.914 0.001 0.000 2.282 138 V HA -0.253 3.867 4.120 0.000 0.000 0.249 138 V C 2.595 178.691 176.094 0.004 0.000 1.057 138 V CA 1.398 63.699 62.300 0.002 0.000 1.032 138 V CB -0.620 31.205 31.823 0.003 0.000 0.645 138 V HN 0.257 nan 8.190 nan 0.000 0.447 139 L N -0.877 120.348 121.223 0.004 0.000 1.971 139 L HA -0.267 4.073 4.340 0.000 0.000 0.215 139 L C 2.460 179.333 176.870 0.005 0.000 1.072 139 L CA 1.945 56.789 54.840 0.007 0.000 0.758 139 L CB -0.277 41.786 42.059 0.007 0.000 0.889 139 L HN 0.259 nan 8.230 nan 0.000 0.433 140 L N 0.058 121.283 121.223 0.002 0.000 2.043 140 L HA -0.307 4.033 4.340 0.000 0.000 0.212 140 L C 2.412 179.283 176.870 0.002 0.000 1.075 140 L CA 2.117 56.958 54.840 0.001 0.000 0.752 140 L CB -1.095 40.963 42.059 -0.001 0.000 0.891 140 L HN 0.453 nan 8.230 nan 0.000 0.432 141 D N 0.180 120.581 120.400 0.001 0.000 2.103 141 D HA -0.256 4.384 4.640 0.000 0.000 0.190 141 D C 1.893 178.195 176.300 0.002 0.000 0.997 141 D CA 1.895 55.895 54.000 0.001 0.000 0.833 141 D CB 0.040 40.841 40.800 0.001 0.000 0.961 141 D HN 0.650 nan 8.370 nan 0.000 0.447 142 E N 0.357 120.559 120.200 0.004 0.000 2.268 142 E HA -0.079 4.271 4.350 0.000 0.000 0.195 142 E C 2.065 178.668 176.600 0.005 0.000 0.995 142 E CA 0.937 57.339 56.400 0.004 0.000 0.836 142 E CB -0.267 29.437 29.700 0.006 0.000 0.763 142 E HN 0.278 nan 8.360 nan 0.000 0.491 143 A N 1.577 124.400 122.820 0.006 0.000 2.015 143 A HA -0.160 4.160 4.320 0.000 0.000 0.219 143 A C 2.055 179.642 177.584 0.004 0.000 1.163 143 A CA 1.101 53.142 52.037 0.007 0.000 0.646 143 A CB -0.177 18.827 19.000 0.008 0.000 0.806 143 A HN 0.159 nan 8.150 nan 0.000 0.448 144 E N -0.423 119.779 120.200 0.002 0.000 2.033 144 E HA -0.141 4.209 4.350 0.000 0.000 0.189 144 E C 2.274 178.874 176.600 0.000 0.000 0.979 144 E CA 0.867 57.267 56.400 0.000 0.000 0.802 144 E CB -0.333 29.367 29.700 -0.000 0.000 0.763 144 E HN 0.661 nan 8.360 nan 0.000 0.449 145 R N 1.626 122.126 120.500 0.001 0.000 2.103 145 R HA -0.192 4.149 4.340 0.000 0.000 0.234 145 R C 2.252 178.552 176.300 -0.000 0.000 1.132 145 R CA 1.941 58.041 56.100 -0.000 0.000 0.925 145 R CB -0.098 30.203 30.300 0.001 0.000 0.842 145 R HN -0.019 nan 8.270 nan 0.000 0.430 146 K N 0.190 120.591 120.400 0.002 0.000 2.015 146 K HA -0.213 4.107 4.320 0.000 0.000 0.220 146 K C 2.220 178.820 176.600 0.000 0.000 1.055 146 K CA 2.046 58.334 56.287 0.002 0.000 0.951 146 K CB -0.397 32.106 32.500 0.004 0.000 0.725 146 K HN 0.280 nan 8.250 nan 0.000 0.449 147 I N 1.207 121.777 120.570 0.000 0.000 2.091 147 I HA -0.323 3.847 4.170 0.000 0.000 0.239 147 I C 2.511 178.626 176.117 -0.004 0.000 1.061 147 I CA 1.543 62.842 61.300 -0.002 0.000 1.317 147 I CB -0.776 37.223 38.000 -0.001 0.000 1.031 147 I HN 0.298 nan 8.210 nan 0.000 0.401 148 M N 0.216 119.813 119.600 -0.004 0.000 2.143 148 M HA -0.237 4.243 4.480 0.000 0.000 0.258 148 M C 2.110 178.405 176.300 -0.007 0.000 1.071 148 M CA 1.563 56.859 55.300 -0.006 0.000 1.088 148 M CB -1.346 31.251 32.600 -0.005 0.000 1.360 148 M HN 0.319 nan 8.290 nan 0.000 0.404 149 E N -0.476 119.721 120.200 -0.006 0.000 2.160 149 E HA -0.162 4.188 4.350 0.000 0.000 0.195 149 E C 2.104 178.699 176.600 -0.008 0.000 0.991 149 E CA 1.270 57.666 56.400 -0.007 0.000 0.810 149 E CB -0.137 29.561 29.700 -0.004 0.000 0.742 149 E HN 0.316 nan 8.360 nan 0.000 0.466 150 V N 0.712 120.621 119.914 -0.008 0.000 2.295 150 V HA -0.259 3.861 4.120 0.000 0.000 0.246 150 V C 2.440 178.526 176.094 -0.013 0.000 1.049 150 V CA 1.909 64.204 62.300 -0.009 0.000 1.024 150 V CB -0.439 31.379 31.823 -0.008 0.000 0.648 150 V HN 0.259 nan 8.190 nan 0.000 0.447 151 S N -0.729 114.963 115.700 -0.013 0.000 2.356 151 S HA -0.189 4.282 4.470 0.000 0.000 0.223 151 S C 1.425 176.014 174.600 -0.019 0.000 1.032 151 S CA 1.129 59.320 58.200 -0.016 0.000 1.005 151 S CB -0.283 62.907 63.200 -0.015 0.000 0.867 151 S HN 0.548 nan 8.310 nan 0.000 0.449 152 Q N 1.237 121.026 119.800 -0.018 0.000 3.004 152 Q HA 0.312 4.652 4.340 0.000 0.000 0.256 152 Q C 0.638 176.623 176.000 -0.025 0.000 1.387 152 Q CA 0.142 55.932 55.803 -0.022 0.000 0.962 152 Q CB 0.162 28.888 28.738 -0.020 0.000 1.676 152 Q HN 0.278 nan 8.270 nan 0.000 0.568 153 R N 0.052 120.538 120.500 -0.024 0.000 2.871 153 R HA 0.150 4.490 4.340 0.000 0.000 0.176 153 R C -0.249 176.045 176.300 -0.009 0.000 0.830 153 R CA -0.035 56.053 56.100 -0.019 0.000 1.160 153 R CB 0.239 30.530 30.300 -0.014 0.000 1.614 153 R HN 0.199 nan 8.270 nan 0.000 0.596 154 K N 3.070 123.465 120.400 -0.010 0.000 2.405 154 K HA -0.071 4.249 4.320 0.000 0.000 0.276 154 K C 0.154 176.773 176.600 0.033 0.000 1.099 154 K CA 0.237 56.528 56.287 0.006 0.000 1.120 154 K CB 0.015 32.507 32.500 -0.013 0.000 0.877 154 K HN 0.119 nan 8.250 nan 0.000 0.472 155 H N 3.279 122.329 119.070 -0.034 0.000 4.436 155 H HA -0.042 4.514 4.556 0.000 0.000 0.198 155 H C -0.243 175.068 175.328 -0.029 0.000 1.153 155 H CA 0.280 56.314 56.048 -0.023 0.000 1.483 155 H CB -0.431 29.320 29.762 -0.018 0.000 1.703 155 H HN 0.484 nan 8.280 nan 0.000 0.788 156 S N 1.278 116.999 115.700 0.035 0.000 2.307 156 S HA 0.395 4.865 4.470 0.000 0.000 0.252 156 S C 1.062 175.677 174.600 0.024 0.000 1.204 156 S CA -0.085 58.129 58.200 0.023 0.000 1.018 156 S CB 0.025 63.208 63.200 -0.030 0.000 1.077 156 S HN 0.773 nan 8.310 nan 0.000 0.454 157 G N 0.347 109.137 108.800 -0.017 0.000 2.291 157 G HA2 0.036 3.996 3.960 0.000 0.000 0.271 157 G HA3 0.036 3.996 3.960 0.000 0.000 0.271 157 G C -0.028 174.900 174.900 0.046 0.000 1.099 157 G CA -0.115 44.996 45.100 0.018 0.000 0.919 157 G HN 1.049 nan 8.290 nan 0.000 0.496 158 A N 0.461 123.261 122.820 -0.034 0.000 3.245 158 A HA 0.681 5.001 4.320 0.000 0.000 0.282 158 A C 0.135 177.695 177.584 -0.041 0.000 1.417 158 A CA -0.486 51.544 52.037 -0.011 0.000 1.149 158 A CB -0.134 18.845 19.000 -0.035 0.000 1.155 158 A HN 0.626 nan 8.150 nan 0.000 0.602 159 F N 2.243 122.199 119.950 0.011 0.000 2.444 159 F HA 0.160 4.687 4.527 0.000 0.000 0.360 159 F C 1.286 177.090 175.800 0.007 0.000 1.106 159 F CA -0.249 57.755 58.000 0.006 0.000 1.170 159 F CB 1.103 40.105 39.000 0.004 0.000 1.113 159 F HN 0.410 nan 8.300 nan 0.000 0.521 160 K N 3.785 124.329 120.400 0.241 0.000 2.228 160 K HA 0.104 4.424 4.320 0.000 0.000 0.284 160 K C -0.314 176.374 176.600 0.147 0.000 1.088 160 K CA -0.534 55.840 56.287 0.146 0.000 0.941 160 K CB 0.075 32.628 32.500 0.089 0.000 1.158 160 K HN 0.486 nan 8.250 nan 0.000 0.438 161 N N 3.073 121.837 118.700 0.107 0.000 2.345 161 N HA -0.145 4.595 4.740 0.000 0.000 0.243 161 N C 0.840 176.375 175.510 0.043 0.000 1.246 161 N CA -0.010 53.073 53.050 0.055 0.000 0.863 161 N CB 0.529 39.037 38.487 0.034 0.000 1.096 161 N HN 0.759 nan 8.380 nan 0.000 0.446 162 I N 1.539 122.121 120.570 0.021 0.000 2.454 162 I HA -0.226 3.944 4.170 0.000 0.000 0.254 162 I C 1.909 178.039 176.117 0.023 0.000 1.156 162 I CA 1.255 62.567 61.300 0.020 0.000 1.433 162 I CB -0.061 37.941 38.000 0.004 0.000 1.082 162 I HN 0.676 nan 8.210 nan 0.000 0.432 163 K N 1.088 121.501 120.400 0.021 0.000 2.057 163 K HA -0.205 4.115 4.320 0.000 0.000 0.206 163 K C 1.545 178.164 176.600 0.033 0.000 1.050 163 K CA 2.008 58.310 56.287 0.026 0.000 0.935 163 K CB -0.095 32.418 32.500 0.021 0.000 0.715 163 K HN 0.319 nan 8.250 nan 0.000 0.439 164 D N -0.281 120.139 120.400 0.033 0.000 2.178 164 D HA -0.116 4.524 4.640 0.000 0.000 0.202 164 D C 1.831 178.153 176.300 0.037 0.000 0.974 164 D CA 1.000 55.021 54.000 0.035 0.000 0.841 164 D CB -0.128 40.694 40.800 0.037 0.000 0.953 164 D HN 0.051 nan 8.370 nan 0.000 0.478 165 V N 0.793 120.730 119.914 0.038 0.000 2.323 165 V HA -0.167 3.953 4.120 0.000 0.000 0.244 165 V C 2.620 178.736 176.094 0.037 0.000 1.041 165 V CA 0.989 63.310 62.300 0.035 0.000 1.025 165 V CB -0.494 31.349 31.823 0.033 0.000 0.656 165 V HN 0.167 nan 8.190 nan 0.000 0.451 166 L N 0.489 121.736 121.223 0.039 0.000 1.970 166 L HA -0.194 4.146 4.340 0.000 0.000 0.212 166 L C 2.680 179.603 176.870 0.088 0.000 1.071 166 L CA 2.147 57.018 54.840 0.050 0.000 0.751 166 L CB -0.729 41.360 42.059 0.050 0.000 0.889 166 L HN 0.438 nan 8.230 nan 0.000 0.432 167 V N -2.280 117.683 119.914 0.081 0.000 2.250 167 V HA -0.402 3.718 4.120 0.000 0.000 0.250 167 V C 2.309 178.454 176.094 0.085 0.000 1.060 167 V CA 2.292 64.643 62.300 0.085 0.000 1.030 167 V CB -1.177 30.674 31.823 0.047 0.000 0.643 167 V HN 0.619 nan 8.190 nan 0.000 0.445 168 Q N 0.419 120.255 119.800 0.060 0.000 2.077 168 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 168 Q C 2.325 178.361 176.000 0.060 0.000 0.989 168 Q CA 2.938 58.770 55.803 0.049 0.000 0.853 168 Q CB -0.431 28.329 28.738 0.037 0.000 0.907 168 Q HN 0.771 nan 8.270 nan 0.000 0.418 169 T N -0.304 114.284 114.554 0.058 0.000 2.788 169 T HA -0.185 4.165 4.350 0.000 0.000 0.268 169 T C 1.349 176.092 174.700 0.071 0.000 1.044 169 T CA 1.393 63.516 62.100 0.039 0.000 1.139 169 T CB -0.406 68.465 68.868 0.005 0.000 0.867 169 T HN 0.439 nan 8.240 nan 0.000 0.454 170 Y N 0.738 121.026 120.300 -0.019 0.000 2.365 170 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 170 Y C 2.443 178.324 175.900 -0.031 0.000 1.119 170 Y CA 0.241 58.324 58.100 -0.028 0.000 1.203 170 Y CB 0.257 38.706 38.460 -0.019 0.000 1.026 170 Y HN 0.083 nan 8.280 nan 0.000 0.549 171 D N 0.211 120.713 120.400 0.170 0.000 2.224 171 D HA -0.171 4.469 4.640 0.000 0.000 0.205 171 D C 1.638 177.976 176.300 0.065 0.000 0.965 171 D CA 0.910 54.954 54.000 0.074 0.000 0.852 171 D CB -0.200 40.625 40.800 0.040 0.000 0.947 171 D HN 0.320 nan 8.370 nan 0.000 0.494 172 N N 0.269 119.007 118.700 0.064 0.000 2.171 172 N HA -0.089 4.651 4.740 0.000 0.000 0.184 172 N C 1.823 177.345 175.510 0.019 0.000 1.021 172 N CA 0.527 53.598 53.050 0.036 0.000 0.854 172 N CB -0.217 38.285 38.487 0.025 0.000 0.994 172 N HN 0.150 nan 8.380 nan 0.000 0.426 173 I N 0.345 120.927 120.570 0.019 0.000 2.439 173 I HA -0.121 4.049 4.170 0.000 0.000 0.251 173 I C 1.628 177.690 176.117 -0.092 0.000 1.139 173 I CA 1.342 62.599 61.300 -0.072 0.000 1.438 173 I CB -0.344 37.577 38.000 -0.132 0.000 1.085 173 I HN 0.255 nan 8.210 nan 0.000 0.427 174 E N 0.552 120.776 120.200 0.041 0.000 2.047 174 E HA -0.224 4.126 4.350 0.000 0.000 0.191 174 E C 2.072 178.697 176.600 0.042 0.000 0.987 174 E CA 1.305 57.728 56.400 0.038 0.000 0.799 174 E CB -0.140 29.576 29.700 0.028 0.000 0.752 174 E HN 0.365 nan 8.360 nan 0.000 0.449 175 M N 0.354 119.976 119.600 0.037 0.000 2.213 175 M HA -0.132 4.349 4.480 0.000 0.000 0.263 175 M C 2.257 178.595 176.300 0.064 0.000 1.062 175 M CA 0.666 55.994 55.300 0.046 0.000 1.105 175 M CB -0.780 31.842 32.600 0.037 0.000 1.385 175 M HN 0.089 nan 8.290 nan 0.000 0.417 176 L N -0.451 120.800 121.223 0.046 0.000 1.990 176 L HA -0.255 4.085 4.340 0.000 0.000 0.213 176 L C 2.231 179.224 176.870 0.205 0.000 1.072 176 L CA 2.076 56.963 54.840 0.079 0.000 0.755 176 L CB -0.617 41.436 42.059 -0.009 0.000 0.889 176 L HN 0.443 nan 8.230 nan 0.000 0.432 177 H N -2.353 116.748 119.070 0.052 0.000 2.535 177 H HA -0.004 4.552 4.556 0.000 0.000 0.273 177 H C 1.260 176.611 175.328 0.039 0.000 0.983 177 H CA 0.590 56.666 56.048 0.046 0.000 1.238 177 H CB 0.193 29.986 29.762 0.053 0.000 1.412 177 H HN 0.437 nan 8.280 nan 0.000 0.562 178 N N 1.061 119.853 118.700 0.154 0.000 2.412 178 N HA -0.085 4.655 4.740 0.000 0.000 0.184 178 N C 1.103 176.656 175.510 0.073 0.000 1.101 178 N CA 0.001 53.107 53.050 0.092 0.000 0.881 178 N CB 0.193 38.721 38.487 0.067 0.000 0.969 178 N HN -0.100 nan 8.380 nan 0.000 0.459 179 R N 0.953 121.503 120.500 0.083 0.000 4.160 179 R HA 0.125 4.465 4.340 0.000 0.000 0.216 179 R C -0.960 175.372 176.300 0.054 0.000 2.009 179 R CA -0.128 56.011 56.100 0.066 0.000 1.664 179 R CB -1.750 28.593 30.300 0.073 0.000 1.216 179 R HN 0.274 nan 8.270 nan 0.000 0.648 180 N N -0.457 118.271 118.700 0.046 0.000 2.485 180 N HA 0.464 5.204 4.740 0.000 0.000 0.243 180 N C -0.622 174.905 175.510 0.029 0.000 0.987 180 N CA 0.111 53.181 53.050 0.033 0.000 0.940 180 N CB 1.066 39.569 38.487 0.026 0.000 1.122 180 N HN 0.284 nan 8.380 nan 0.000 0.509 181 G N 1.920 110.736 108.800 0.027 0.000 2.619 181 G HA2 0.265 4.226 3.960 0.000 0.000 0.305 181 G HA3 0.265 4.226 3.960 0.000 0.000 0.305 181 G C -1.870 173.041 174.900 0.018 0.000 1.330 181 G CA -0.880 44.234 45.100 0.022 0.000 0.789 181 G HN 0.652 nan 8.290 nan 0.000 0.487 182 D N -0.222 120.188 120.400 0.016 0.000 2.274 182 D HA 0.503 5.144 4.640 0.000 0.000 0.239 182 D C 0.536 176.845 176.300 0.015 0.000 1.104 182 D CA -0.642 53.365 54.000 0.012 0.000 0.840 182 D CB 1.416 42.222 40.800 0.010 0.000 1.100 182 D HN 0.487 nan 8.370 nan 0.000 0.477 183 I N 1.481 122.058 120.570 0.012 0.000 2.932 183 I HA -0.009 4.161 4.170 0.000 0.000 0.295 183 I C 1.298 177.424 176.117 0.016 0.000 1.227 183 I CA 0.442 61.750 61.300 0.014 0.000 1.429 183 I CB 0.687 38.689 38.000 0.004 0.000 1.339 183 I HN 0.632 nan 8.210 nan 0.000 0.589 184 T N 3.257 117.825 114.554 0.023 0.000 3.209 184 T HA 0.383 4.733 4.350 0.000 0.000 0.295 184 T C 0.065 174.782 174.700 0.029 0.000 0.977 184 T CA 0.159 62.272 62.100 0.022 0.000 0.922 184 T CB -0.288 68.594 68.868 0.023 0.000 1.152 184 T HN 0.883 nan 8.240 nan 0.000 0.527 185 G N 0.884 109.705 108.800 0.036 0.000 3.222 185 G HA2 0.569 4.529 3.960 0.000 0.000 0.263 185 G HA3 0.569 4.529 3.960 0.000 0.000 0.263 185 G C -0.841 174.086 174.900 0.045 0.000 1.312 185 G CA -0.786 44.345 45.100 0.052 0.000 0.934 185 G HN 0.266 nan 8.290 nan 0.000 0.577 186 I N 2.924 123.537 120.570 0.071 0.000 2.494 186 I HA 0.181 4.351 4.170 0.000 0.000 0.289 186 I C -1.880 174.238 176.117 0.001 0.000 1.106 186 I CA -1.518 59.810 61.300 0.047 0.000 1.369 186 I CB 0.426 38.477 38.000 0.085 0.000 1.410 186 I HN 0.151 nan 8.210 nan 0.000 0.523 187 P HA 0.048 nan 4.420 nan 0.000 0.264 187 P C 0.050 177.264 177.300 -0.143 0.000 1.193 187 P CA 0.042 63.094 63.100 -0.080 0.000 0.763 187 P CB 0.481 32.142 31.700 -0.065 0.000 0.810 188 T N 1.317 115.750 114.554 -0.202 0.000 3.258 188 T HA 0.247 4.598 4.350 0.000 0.000 0.263 188 T C 1.418 175.911 174.700 -0.346 0.000 0.983 188 T CA 0.120 62.050 62.100 -0.285 0.000 0.907 188 T CB -0.535 68.088 68.868 -0.407 0.000 1.096 188 T HN 0.654 nan 8.240 nan 0.000 0.556 189 G N 1.854 110.451 108.800 -0.338 0.000 2.485 189 G HA2 -0.276 3.684 3.960 0.000 0.000 0.320 189 G HA3 -0.276 3.684 3.960 0.000 0.000 0.320 189 G C -0.095 174.449 174.900 -0.594 0.000 0.882 189 G CA 0.429 45.265 45.100 -0.440 0.000 0.878 189 G HN 0.565 nan 8.290 nan 0.000 0.509 190 F N 0.316 120.215 119.950 -0.085 0.000 2.769 190 F HA 0.276 4.803 4.527 0.000 0.000 0.358 190 F C 1.686 177.472 175.800 -0.024 0.000 1.285 190 F CA -0.808 57.167 58.000 -0.042 0.000 1.199 190 F CB 0.158 39.122 39.000 -0.060 0.000 1.558 190 F HN 0.137 nan 8.300 nan 0.000 0.583 191 T N -2.121 112.519 114.554 0.143 0.000 2.684 191 T HA -0.322 4.028 4.350 0.000 0.000 0.267 191 T C 1.768 176.526 174.700 0.096 0.000 1.032 191 T CA 2.147 64.300 62.100 0.088 0.000 1.155 191 T CB 0.023 68.930 68.868 0.066 0.000 0.857 191 T HN 0.290 nan 8.240 nan 0.000 0.457 192 E N 0.907 121.181 120.200 0.123 0.000 2.007 192 E HA 0.024 4.374 4.350 0.000 0.000 0.194 192 E C 2.036 178.691 176.600 0.092 0.000 0.999 192 E CA 0.975 57.434 56.400 0.099 0.000 0.811 192 E CB -0.754 29.007 29.700 0.101 0.000 0.762 192 E HN 0.455 nan 8.360 nan 0.000 0.450 193 L N 1.146 122.433 121.223 0.106 0.000 1.989 193 L HA -0.219 4.121 4.340 0.000 0.000 0.211 193 L C 1.442 178.353 176.870 0.068 0.000 1.071 193 L CA 2.207 57.103 54.840 0.093 0.000 0.749 193 L CB -0.755 41.366 42.059 0.103 0.000 0.890 193 L HN 0.095 nan 8.230 nan 0.000 0.431 194 D N -0.447 119.987 120.400 0.056 0.000 2.170 194 D HA -0.275 4.365 4.640 0.000 0.000 0.193 194 D C 2.317 178.639 176.300 0.036 0.000 1.004 194 D CA 1.634 55.644 54.000 0.016 0.000 0.860 194 D CB -0.264 40.541 40.800 0.008 0.000 0.931 194 D HN 0.354 nan 8.370 nan 0.000 0.448 195 R N -0.629 119.901 120.500 0.051 0.000 2.189 195 R HA 0.023 4.363 4.340 0.000 0.000 0.223 195 R C 2.089 178.425 176.300 0.060 0.000 1.092 195 R CA 0.744 56.875 56.100 0.051 0.000 0.989 195 R CB 0.112 30.444 30.300 0.053 0.000 0.876 195 R HN 0.223 nan 8.270 nan 0.000 0.457 196 M N -1.155 118.486 119.600 0.068 0.000 2.257 196 M HA -0.028 4.452 4.480 0.000 0.000 0.260 196 M C 2.269 178.620 176.300 0.084 0.000 1.102 196 M CA 1.658 57.004 55.300 0.076 0.000 1.169 196 M CB -0.553 32.095 32.600 0.080 0.000 1.323 196 M HN 0.149 nan 8.290 nan 0.000 0.447 197 T N -0.939 113.676 114.554 0.100 0.000 2.737 197 T HA -0.114 4.236 4.350 0.000 0.000 0.269 197 T C 1.121 175.887 174.700 0.111 0.000 1.040 197 T CA 1.440 63.626 62.100 0.142 0.000 1.142 197 T CB -0.515 68.454 68.868 0.169 0.000 0.861 197 T HN 0.443 nan 8.240 nan 0.000 0.456 198 S N 0.022 115.765 115.700 0.072 0.000 3.361 198 S HA 0.080 4.550 4.470 0.000 0.000 0.288 198 S C 0.696 175.330 174.600 0.058 0.000 1.269 198 S CA 0.881 59.115 58.200 0.057 0.000 0.976 198 S CB -2.025 61.210 63.200 0.058 0.000 1.162 198 S HN 2.094 nan 8.310 nan 0.000 0.643 199 G N 0.305 109.142 108.800 0.061 0.000 3.233 199 G HA2 0.045 4.005 3.960 0.000 0.000 0.686 199 G HA3 0.045 4.005 3.960 0.000 0.000 0.686 199 G C -0.729 174.286 174.900 0.193 0.000 1.153 199 G CA -0.805 44.334 45.100 0.066 0.000 0.853 199 G HN 0.395 nan 8.290 nan 0.000 0.582 200 F N 3.131 123.097 119.950 0.026 0.000 2.495 200 F HA 0.116 4.643 4.527 0.000 0.000 0.370 200 F C 1.654 177.463 175.800 0.015 0.000 1.117 200 F CA 0.127 58.142 58.000 0.025 0.000 1.060 200 F CB 0.202 39.217 39.000 0.024 0.000 1.065 200 F HN 0.434 nan 8.300 nan 0.000 0.571 201 Q N 4.120 124.027 119.800 0.179 0.000 2.340 201 Q HA 0.218 4.558 4.340 0.000 0.000 0.249 201 Q C 0.361 176.387 176.000 0.042 0.000 0.957 201 Q CA -0.546 55.311 55.803 0.089 0.000 0.882 201 Q CB 1.332 30.108 28.738 0.064 0.000 1.235 201 Q HN 0.500 nan 8.270 nan 0.000 0.439 202 R N 0.533 121.053 120.500 0.032 0.000 2.490 202 R HA 0.090 4.430 4.340 0.000 0.000 0.280 202 R C 0.304 176.605 176.300 0.000 0.000 1.077 202 R CA 0.116 56.224 56.100 0.013 0.000 1.065 202 R CB 0.565 30.873 30.300 0.014 0.000 1.003 202 R HN 0.795 nan 8.270 nan 0.000 0.470 203 S N 0.312 116.006 115.700 -0.010 0.000 2.872 203 S HA -0.114 4.356 4.470 0.000 0.000 0.270 203 S C -1.032 173.554 174.600 -0.025 0.000 1.345 203 S CA 0.884 59.076 58.200 -0.014 0.000 1.080 203 S CB -0.810 62.386 63.200 -0.007 0.000 1.328 203 S HN 0.758 nan 8.310 nan 0.000 0.692 204 D N 1.644 122.021 120.400 -0.039 0.000 2.280 204 D HA 0.402 5.042 4.640 0.000 0.000 0.236 204 D C -0.145 176.102 176.300 -0.087 0.000 1.082 204 D CA -0.472 53.492 54.000 -0.060 0.000 0.834 204 D CB 0.676 41.432 40.800 -0.073 0.000 1.100 204 D HN 0.127 nan 8.370 nan 0.000 0.486 205 L N 4.695 125.874 121.223 -0.074 0.000 2.363 205 L HA 0.314 4.654 4.340 0.000 0.000 0.286 205 L C -0.788 176.017 176.870 -0.109 0.000 1.106 205 L CA 0.023 54.817 54.840 -0.077 0.000 0.859 205 L CB -0.427 41.601 42.059 -0.053 0.000 1.223 205 L HN 0.458 nan 8.230 nan 0.000 0.446 206 I N 6.702 127.179 120.570 -0.155 0.000 2.297 206 I HA 0.303 4.473 4.170 0.000 0.000 0.291 206 I C 0.046 176.073 176.117 -0.149 0.000 1.033 206 I CA -0.232 60.936 61.300 -0.219 0.000 1.253 206 I CB 1.040 38.779 38.000 -0.435 0.000 1.396 206 I HN 0.430 nan 8.210 nan 0.000 0.476 207 I N 7.322 127.815 120.570 -0.128 0.000 2.436 207 I HA 0.385 4.555 4.170 0.000 0.000 0.289 207 I C -0.623 175.418 176.117 -0.127 0.000 1.010 207 I CA -0.827 60.415 61.300 -0.095 0.000 1.098 207 I CB 2.325 40.277 38.000 -0.080 0.000 1.266 207 I HN 0.241 nan 8.210 nan 0.000 0.434 208 V N 6.322 126.193 119.914 -0.073 0.000 2.487 208 V HA 0.901 5.021 4.120 0.000 0.000 0.298 208 V C -0.470 175.600 176.094 -0.040 0.000 1.028 208 V CA -0.015 62.226 62.300 -0.097 0.000 0.860 208 V CB 1.505 33.319 31.823 -0.017 0.000 0.991 208 V HN 0.858 nan 8.190 nan 0.000 0.427 209 A N 5.207 128.016 122.820 -0.020 0.000 2.423 209 A HA 1.117 5.437 4.320 0.000 0.000 0.304 209 A C -0.158 177.571 177.584 0.242 0.000 1.104 209 A CA -0.015 52.120 52.037 0.162 0.000 0.757 209 A CB 2.009 21.198 19.000 0.316 0.000 1.313 209 A HN 2.469 nan 8.150 nan 0.000 0.423 210 A N 0.396 123.292 122.820 0.126 0.000 2.428 210 A HA 0.671 4.991 4.320 0.000 0.000 0.304 210 A C -0.747 176.830 177.584 -0.010 0.000 1.085 210 A CA -0.728 51.345 52.037 0.059 0.000 0.605 210 A CB 0.334 19.354 19.000 0.034 0.000 1.393 210 A HN 0.808 nan 8.150 nan 0.000 0.541 211 R N -0.026 120.460 120.500 -0.023 0.000 2.541 211 R HA 0.508 4.848 4.340 0.000 0.000 0.263 211 R C -2.143 174.117 176.300 -0.067 0.000 1.112 211 R CA -1.477 54.596 56.100 -0.044 0.000 1.170 211 R CB -0.054 30.228 30.300 -0.030 0.000 1.167 211 R HN 0.487 nan 8.270 nan 0.000 0.582 212 P HA -0.019 nan 4.420 nan 0.000 0.293 212 P C -0.227 177.031 177.300 -0.071 0.000 1.285 212 P CA 0.126 63.179 63.100 -0.078 0.000 0.775 212 P CB 0.303 31.968 31.700 -0.058 0.000 1.351 213 S N -4.008 111.656 115.700 -0.060 0.000 3.315 213 S HA -0.159 4.311 4.470 0.000 0.000 0.283 213 S C 0.693 175.256 174.600 -0.061 0.000 1.279 213 S CA 0.493 58.657 58.200 -0.060 0.000 0.984 213 S CB -2.195 60.958 63.200 -0.079 0.000 1.184 213 S HN 0.353 nan 8.310 nan 0.000 0.653 214 V N -1.943 117.940 119.914 -0.052 0.000 1.910 214 V HA -0.413 3.707 4.120 0.000 0.000 0.081 214 V C 2.279 178.363 176.094 -0.016 0.000 0.454 214 V CA 2.176 64.459 62.300 -0.029 0.000 1.406 214 V CB -2.640 29.190 31.823 0.012 0.000 1.664 214 V HN 1.005 nan 8.190 nan 0.000 0.866 215 G N 0.945 109.708 108.800 -0.062 0.000 2.581 215 G HA2 -0.349 3.611 3.960 0.000 0.000 0.223 215 G HA3 -0.349 3.611 3.960 0.000 0.000 0.223 215 G C 1.340 176.270 174.900 0.050 0.000 1.094 215 G CA 1.366 46.423 45.100 -0.071 0.000 0.736 215 G HN 0.847 nan 8.290 nan 0.000 0.588 216 K N -0.154 120.267 120.400 0.034 0.000 2.067 216 K HA -0.000 4.320 4.320 0.000 0.000 0.203 216 K C 2.167 178.850 176.600 0.139 0.000 1.048 216 K CA 1.596 57.927 56.287 0.073 0.000 0.954 216 K CB -1.147 31.364 32.500 0.019 0.000 0.737 216 K HN 0.135 nan 8.250 nan 0.000 0.444 217 T N 2.137 116.757 114.554 0.109 0.000 2.685 217 T HA -0.195 4.155 4.350 0.000 0.000 0.268 217 T C 2.201 177.000 174.700 0.165 0.000 1.034 217 T CA 2.114 64.293 62.100 0.133 0.000 1.149 217 T CB -0.498 68.440 68.868 0.116 0.000 0.860 217 T HN 0.492 nan 8.240 nan 0.000 0.449 218 A N 1.050 123.997 122.820 0.212 0.000 1.858 218 A HA -0.036 4.284 4.320 0.000 0.000 0.216 218 A C 2.055 179.781 177.584 0.236 0.000 1.190 218 A CA 1.604 53.822 52.037 0.302 0.000 0.617 218 A CB -1.079 18.214 19.000 0.489 0.000 0.827 218 A HN 0.487 nan 8.150 nan 0.000 0.443 219 F N 0.872 120.800 119.950 -0.037 0.000 2.171 219 F HA -0.075 4.452 4.527 0.000 0.000 0.300 219 F C 2.466 178.181 175.800 -0.142 0.000 1.090 219 F CA 1.235 58.996 58.000 -0.397 0.000 1.293 219 F CB -0.286 38.390 39.000 -0.540 0.000 1.013 219 F HN 0.258 nan 8.300 nan 0.000 0.486 220 A N 0.364 123.248 122.820 0.106 0.000 1.855 220 A HA -0.098 4.222 4.320 0.000 0.000 0.215 220 A C 2.030 179.618 177.584 0.005 0.000 1.191 220 A CA 1.578 53.657 52.037 0.071 0.000 0.613 220 A CB -1.180 17.910 19.000 0.149 0.000 0.829 220 A HN 0.349 nan 8.150 nan 0.000 0.442 221 L N 0.823 122.075 121.223 0.049 0.000 1.978 221 L HA -0.272 4.068 4.340 0.000 0.000 0.218 221 L C 2.091 178.970 176.870 0.015 0.000 1.075 221 L CA 2.273 57.141 54.840 0.048 0.000 0.767 221 L CB -1.452 40.657 42.059 0.084 0.000 0.890 221 L HN 0.506 nan 8.230 nan 0.000 0.434 222 N N -0.876 117.833 118.700 0.015 0.000 2.334 222 N HA -0.199 4.541 4.740 0.000 0.000 0.187 222 N C 1.776 177.265 175.510 -0.036 0.000 1.016 222 N CA 0.977 54.044 53.050 0.028 0.000 0.879 222 N CB -0.066 38.495 38.487 0.124 0.000 0.965 222 N HN 0.380 nan 8.380 nan 0.000 0.438 223 I N 0.998 121.497 120.570 -0.118 0.000 2.272 223 I HA -0.119 4.051 4.170 0.000 0.000 0.235 223 I C 2.546 178.631 176.117 -0.053 0.000 1.071 223 I CA 0.456 61.695 61.300 -0.102 0.000 1.374 223 I CB -0.524 37.410 38.000 -0.109 0.000 1.121 223 I HN 0.026 nan 8.210 nan 0.000 0.420 224 A N 0.310 123.127 122.820 -0.005 0.000 1.971 224 A HA -0.358 3.962 4.320 0.000 0.000 0.222 224 A C 2.272 179.848 177.584 -0.013 0.000 1.182 224 A CA 2.483 54.528 52.037 0.013 0.000 0.649 224 A CB -0.999 18.016 19.000 0.026 0.000 0.818 224 A HN 0.606 nan 8.150 nan 0.000 0.458 225 Q N -0.410 119.377 119.800 -0.023 0.000 1.967 225 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 225 Q C 1.859 177.818 176.000 -0.068 0.000 0.985 225 Q CA 1.905 57.690 55.803 -0.030 0.000 0.839 225 Q CB -0.288 28.442 28.738 -0.013 0.000 0.906 225 Q HN 0.825 nan 8.270 nan 0.000 0.423 226 N N -0.650 117.978 118.700 -0.120 0.000 2.430 226 N HA -0.139 4.601 4.740 0.000 0.000 0.186 226 N C 1.541 176.954 175.510 -0.161 0.000 1.032 226 N CA 0.816 53.752 53.050 -0.190 0.000 0.893 226 N CB 0.180 38.441 38.487 -0.376 0.000 0.957 226 N HN 0.081 nan 8.380 nan 0.000 0.442 227 V N 0.417 120.262 119.914 -0.115 0.000 2.649 227 V HA -0.035 4.085 4.120 0.000 0.000 0.248 227 V C 2.167 178.231 176.094 -0.050 0.000 1.054 227 V CA 1.543 63.797 62.300 -0.078 0.000 1.073 227 V CB -0.445 31.358 31.823 -0.034 0.000 0.699 227 V HN 0.323 nan 8.190 nan 0.000 0.463 228 A N 0.740 123.537 122.820 -0.037 0.000 2.016 228 A HA -0.100 4.220 4.320 0.000 0.000 0.217 228 A C 2.379 179.948 177.584 -0.025 0.000 1.162 228 A CA 1.833 53.860 52.037 -0.017 0.000 0.662 228 A CB -0.600 18.402 19.000 0.004 0.000 0.812 228 A HN 0.589 nan 8.150 nan 0.000 0.450 229 T N -0.693 113.834 114.554 -0.045 0.000 2.735 229 T HA -0.052 4.298 4.350 0.000 0.000 0.256 229 T C 1.885 176.555 174.700 -0.050 0.000 1.042 229 T CA 1.431 63.503 62.100 -0.048 0.000 1.147 229 T CB -0.199 68.631 68.868 -0.063 0.000 0.865 229 T HN 0.478 nan 8.240 nan 0.000 0.421 230 K N 1.064 121.424 120.400 -0.068 0.000 2.020 230 K HA 0.106 4.426 4.320 0.000 0.000 0.206 230 K C 1.777 178.346 176.600 -0.051 0.000 1.038 230 K CA 0.960 57.208 56.287 -0.065 0.000 0.947 230 K CB -0.542 31.904 32.500 -0.089 0.000 0.744 230 K HN 0.462 nan 8.250 nan 0.000 0.442 231 T N 0.021 114.544 114.554 -0.053 0.000 2.795 231 T HA -0.032 4.318 4.350 0.000 0.000 0.314 231 T C 0.718 175.402 174.700 -0.027 0.000 1.069 231 T CA -0.174 61.904 62.100 -0.037 0.000 1.071 231 T CB 0.582 69.431 68.868 -0.032 0.000 0.988 231 T HN 0.086 nan 8.240 nan 0.000 0.543 232 N N 0.783 119.471 118.700 -0.021 0.000 2.238 232 N HA 0.127 4.867 4.740 0.000 0.000 0.222 232 N C -0.368 175.130 175.510 -0.019 0.000 1.133 232 N CA -0.151 52.890 53.050 -0.016 0.000 0.854 232 N CB 0.242 38.721 38.487 -0.013 0.000 1.041 232 N HN 0.606 nan 8.380 nan 0.000 0.510 233 E N 0.254 120.440 120.200 -0.022 0.000 2.349 233 E HA 0.260 4.610 4.350 0.000 0.000 0.262 233 E C -0.387 176.183 176.600 -0.049 0.000 1.088 233 E CA -0.287 56.093 56.400 -0.033 0.000 0.899 233 E CB 0.590 30.276 29.700 -0.022 0.000 1.044 233 E HN 0.084 nan 8.360 nan 0.000 0.420 234 N N 0.490 119.132 118.700 -0.098 0.000 2.498 234 N HA 0.299 5.039 4.740 0.000 0.000 0.287 234 N C -1.115 174.299 175.510 -0.160 0.000 1.097 234 N CA -0.313 52.636 53.050 -0.167 0.000 0.973 234 N CB 1.393 39.660 38.487 -0.366 0.000 1.153 234 N HN 0.079 nan 8.380 nan 0.000 0.472 235 V N 0.519 120.367 119.914 -0.111 0.000 2.628 235 V HA 0.754 4.874 4.120 0.000 0.000 0.306 235 V C -0.030 176.032 176.094 -0.054 0.000 1.045 235 V CA -1.005 61.260 62.300 -0.059 0.000 0.905 235 V CB 1.577 33.400 31.823 -0.001 0.000 0.997 235 V HN 0.757 nan 8.190 nan 0.000 0.436 236 A N 5.004 127.783 122.820 -0.069 0.000 2.342 236 A HA 0.923 5.243 4.320 0.000 0.000 0.323 236 A C -0.844 176.645 177.584 -0.158 0.000 1.125 236 A CA -0.549 51.413 52.037 -0.125 0.000 0.785 236 A CB 0.840 19.739 19.000 -0.167 0.000 1.221 236 A HN 0.768 nan 8.150 nan 0.000 0.463 237 I N 1.657 122.080 120.570 -0.245 0.000 2.410 237 I HA 0.307 4.478 4.170 0.000 0.000 0.286 237 I C -1.359 174.579 176.117 -0.298 0.000 1.009 237 I CA -0.139 61.060 61.300 -0.168 0.000 1.111 237 I CB 1.566 39.532 38.000 -0.056 0.000 1.262 237 I HN 0.548 nan 8.210 nan 0.000 0.443 238 F N 4.168 124.148 119.950 0.050 0.000 2.395 238 F HA 0.217 4.744 4.527 0.000 0.000 0.347 238 F C 1.034 176.859 175.800 0.042 0.000 1.157 238 F CA -0.332 57.691 58.000 0.039 0.000 1.272 238 F CB 0.965 39.980 39.000 0.026 0.000 1.607 238 F HN 0.336 nan 8.300 nan 0.000 0.571 239 S N 3.323 119.123 115.700 0.167 0.000 2.642 239 S HA 0.298 4.768 4.470 0.000 0.000 0.309 239 S C 1.453 176.125 174.600 0.120 0.000 1.125 239 S CA -0.498 57.787 58.200 0.142 0.000 1.055 239 S CB -0.082 63.183 63.200 0.108 0.000 1.157 239 S HN 0.584 nan 8.310 nan 0.000 0.513 240 L N 3.234 124.515 121.223 0.098 0.000 2.017 240 L HA -0.062 4.278 4.340 0.000 0.000 0.208 240 L C 2.609 179.500 176.870 0.035 0.000 1.073 240 L CA 1.416 56.282 54.840 0.043 0.000 0.745 240 L CB -0.463 41.573 42.059 -0.038 0.000 0.894 240 L HN 0.595 nan 8.230 nan 0.000 0.432 241 E N -0.043 120.187 120.200 0.049 0.000 2.150 241 E HA -0.130 4.220 4.350 0.000 0.000 0.193 241 E C 1.093 177.746 176.600 0.088 0.000 0.985 241 E CA 0.469 56.919 56.400 0.083 0.000 0.814 241 E CB 0.259 30.071 29.700 0.186 0.000 0.752 241 E HN 0.227 nan 8.360 nan 0.000 0.466 242 M N 1.077 120.735 119.600 0.096 0.000 2.300 242 M HA 0.179 4.659 4.480 0.000 0.000 0.348 242 M C -0.562 175.775 176.300 0.062 0.000 1.151 242 M CA -0.515 54.833 55.300 0.080 0.000 1.046 242 M CB 1.479 34.132 32.600 0.089 0.000 1.647 242 M HN -0.071 nan 8.290 nan 0.000 0.451 243 S N 3.350 119.080 115.700 0.049 0.000 2.614 243 S HA 0.507 4.977 4.470 0.000 0.000 0.265 243 S C 1.118 175.735 174.600 0.028 0.000 1.303 243 S CA -0.380 57.842 58.200 0.037 0.000 1.000 243 S CB 1.131 64.349 63.200 0.030 0.000 0.935 243 S HN 0.888 nan 8.310 nan 0.000 0.551 244 A N 1.671 124.502 122.820 0.018 0.000 1.891 244 A HA -0.286 4.034 4.320 0.000 0.000 0.221 244 A C 2.181 179.767 177.584 0.002 0.000 1.394 244 A CA 2.328 54.368 52.037 0.004 0.000 0.730 244 A CB -1.519 17.479 19.000 -0.003 0.000 0.845 244 A HN 0.927 nan 8.150 nan 0.000 0.471 245 Q N -1.328 118.473 119.800 0.002 0.000 2.230 245 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 245 Q C 2.289 178.295 176.000 0.009 0.000 0.963 245 Q CA 1.116 56.919 55.803 0.000 0.000 0.866 245 Q CB -0.162 28.575 28.738 -0.002 0.000 0.931 245 Q HN 0.791 nan 8.270 nan 0.000 0.452 246 Q N 0.780 120.591 119.800 0.018 0.000 2.096 246 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 246 Q C 2.166 178.186 176.000 0.034 0.000 0.982 246 Q CA 1.166 56.986 55.803 0.028 0.000 0.850 246 Q CB -0.102 28.658 28.738 0.037 0.000 0.901 246 Q HN 0.387 nan 8.270 nan 0.000 0.422 247 L N -0.298 120.945 121.223 0.033 0.000 2.027 247 L HA -0.152 4.189 4.340 0.000 0.000 0.206 247 L C 2.094 178.981 176.870 0.029 0.000 1.074 247 L CA 0.908 55.771 54.840 0.039 0.000 0.745 247 L CB -0.114 41.966 42.059 0.035 0.000 0.898 247 L HN 0.013 nan 8.230 nan 0.000 0.433 248 V N -0.155 119.766 119.914 0.012 0.000 2.490 248 V HA -0.295 3.825 4.120 0.000 0.000 0.250 248 V C 2.609 178.705 176.094 0.002 0.000 1.061 248 V CA 1.611 63.912 62.300 0.002 0.000 1.064 248 V CB -0.535 31.281 31.823 -0.012 0.000 0.670 248 V HN 0.474 nan 8.190 nan 0.000 0.461 249 M N -0.554 119.050 119.600 0.007 0.000 2.159 249 M HA -0.103 4.377 4.480 0.000 0.000 0.263 249 M C 2.385 178.699 176.300 0.023 0.000 1.063 249 M CA 1.647 56.950 55.300 0.005 0.000 1.110 249 M CB -0.782 31.824 32.600 0.010 0.000 1.374 249 M HN 0.279 nan 8.290 nan 0.000 0.411 250 R N 0.335 120.860 120.500 0.042 0.000 2.075 250 R HA -0.103 4.237 4.340 0.000 0.000 0.232 250 R C 2.080 178.419 176.300 0.065 0.000 1.126 250 R CA 1.631 57.772 56.100 0.068 0.000 0.963 250 R CB -1.163 29.191 30.300 0.090 0.000 0.858 250 R HN 0.605 nan 8.270 nan 0.000 0.435 251 M N -1.030 118.598 119.600 0.046 0.000 2.288 251 M HA 0.051 4.531 4.480 0.000 0.000 0.266 251 M C 1.977 178.282 176.300 0.008 0.000 1.072 251 M CA 1.369 56.690 55.300 0.035 0.000 1.132 251 M CB -0.460 32.154 32.600 0.023 0.000 1.386 251 M HN -0.077 nan 8.290 nan 0.000 0.432 252 L N 1.239 122.458 121.223 -0.006 0.000 2.083 252 L HA -0.158 4.182 4.340 0.000 0.000 0.209 252 L C 2.482 179.329 176.870 -0.037 0.000 1.083 252 L CA 1.784 56.604 54.840 -0.033 0.000 0.752 252 L CB -0.421 41.609 42.059 -0.048 0.000 0.899 252 L HN 0.547 nan 8.230 nan 0.000 0.433 253 C N -1.410 117.885 119.300 -0.007 0.000 2.446 253 C HA -0.094 4.366 4.460 0.000 0.000 0.277 253 C C 2.978 177.968 174.990 0.000 0.000 1.275 253 C CA 0.438 59.462 59.018 0.010 0.000 1.727 253 C CB -1.581 26.199 27.740 0.066 0.000 2.010 253 C HN 0.664 nan 8.230 nan 0.000 0.486 254 A N 0.678 123.519 122.820 0.035 0.000 1.877 254 A HA -0.154 4.166 4.320 0.000 0.000 0.216 254 A C 2.132 179.699 177.584 -0.028 0.000 1.186 254 A CA 1.577 53.636 52.037 0.037 0.000 0.620 254 A CB -0.429 18.622 19.000 0.086 0.000 0.822 254 A HN 0.560 nan 8.150 nan 0.000 0.443 255 E N -0.649 119.528 120.200 -0.039 0.000 2.158 255 E HA -0.062 4.288 4.350 0.000 0.000 0.191 255 E C 2.003 178.542 176.600 -0.102 0.000 0.982 255 E CA 1.030 57.394 56.400 -0.061 0.000 0.823 255 E CB -0.455 29.215 29.700 -0.051 0.000 0.766 255 E HN 0.576 nan 8.360 nan 0.000 0.468 256 G N 0.623 109.349 108.800 -0.123 0.000 2.777 256 G HA2 -0.122 3.838 3.960 0.000 0.000 0.211 256 G HA3 -0.122 3.838 3.960 0.000 0.000 0.211 256 G C 0.332 175.077 174.900 -0.257 0.000 1.149 256 G CA -0.138 44.869 45.100 -0.156 0.000 0.785 256 G HN 0.099 nan 8.290 nan 0.000 0.536 257 N N -0.278 118.184 118.700 -0.396 0.000 2.771 257 N HA -0.127 4.613 4.740 0.000 0.000 0.249 257 N C -0.309 174.700 175.510 -0.835 0.000 1.069 257 N CA 0.663 53.156 53.050 -0.928 0.000 0.688 257 N CB -1.509 36.509 38.487 -0.781 0.000 0.928 257 N HN 0.404 nan 8.380 nan 0.000 0.551 258 I N 0.115 120.457 120.570 -0.380 0.000 2.498 258 I HA 0.178 4.348 4.170 0.000 0.000 0.301 258 I C 1.029 177.302 176.117 0.259 0.000 0.984 258 I CA -0.775 60.486 61.300 -0.065 0.000 1.204 258 I CB 1.314 39.277 38.000 -0.062 0.000 1.362 258 I HN -0.024 nan 8.210 nan 0.000 0.471 259 N N 3.976 122.825 118.700 0.249 0.000 2.739 259 N HA 0.217 4.957 4.740 0.000 0.000 0.266 259 N C 1.016 176.587 175.510 0.101 0.000 1.168 259 N CA 0.133 53.306 53.050 0.205 0.000 1.055 259 N CB 0.746 39.305 38.487 0.119 0.000 1.393 259 N HN 0.742 nan 8.380 nan 0.000 0.514 260 A N 2.399 125.280 122.820 0.101 0.000 1.985 260 A HA -0.351 3.969 4.320 0.000 0.000 0.223 260 A C 2.013 179.617 177.584 0.033 0.000 1.189 260 A CA 2.103 54.169 52.037 0.048 0.000 0.658 260 A CB -0.820 18.212 19.000 0.052 0.000 0.820 260 A HN 0.807 nan 8.150 nan 0.000 0.464 261 Q N -0.357 119.463 119.800 0.034 0.000 2.077 261 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 261 Q C 2.054 178.070 176.000 0.027 0.000 0.989 261 Q CA 2.091 57.909 55.803 0.025 0.000 0.853 261 Q CB -0.377 28.372 28.738 0.018 0.000 0.907 261 Q HN 0.843 nan 8.270 nan 0.000 0.418 262 N N -0.532 118.188 118.700 0.033 0.000 2.192 262 N HA -0.202 4.538 4.740 0.000 0.000 0.188 262 N C 1.745 177.271 175.510 0.026 0.000 1.013 262 N CA 1.027 54.099 53.050 0.037 0.000 0.863 262 N CB -0.019 38.497 38.487 0.048 0.000 0.990 262 N HN 0.240 nan 8.380 nan 0.000 0.430 263 L N 1.787 123.013 121.223 0.005 0.000 2.084 263 L HA -0.032 4.308 4.340 0.000 0.000 0.202 263 L C 2.327 179.190 176.870 -0.012 0.000 1.074 263 L CA 1.255 56.077 54.840 -0.031 0.000 0.757 263 L CB -0.535 41.489 42.059 -0.058 0.000 0.918 263 L HN 0.076 nan 8.230 nan 0.000 0.444 264 R N -1.368 119.134 120.500 0.004 0.000 2.091 264 R HA -0.142 4.198 4.340 0.000 0.000 0.238 264 R C 1.726 178.039 176.300 0.022 0.000 1.136 264 R CA 2.031 58.139 56.100 0.012 0.000 0.959 264 R CB -1.891 28.420 30.300 0.018 0.000 0.856 264 R HN 0.315 nan 8.270 nan 0.000 0.437 265 T N -0.467 114.103 114.554 0.027 0.000 2.881 265 T HA 0.037 4.387 4.350 0.000 0.000 0.270 265 T C 1.506 176.237 174.700 0.051 0.000 1.068 265 T CA 1.497 63.619 62.100 0.036 0.000 1.131 265 T CB -0.342 68.548 68.868 0.037 0.000 0.871 265 T HN 0.728 nan 8.240 nan 0.000 0.479 266 G N 1.512 110.344 108.800 0.054 0.000 2.179 266 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 266 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 266 G C 0.439 175.425 174.900 0.143 0.000 0.977 266 G CA 0.387 45.545 45.100 0.096 0.000 0.641 266 G HN 0.569 nan 8.290 nan 0.000 0.533 267 K N 0.994 121.454 120.400 0.101 0.000 2.989 267 K HA 0.399 4.719 4.320 0.000 0.000 0.264 267 K C 0.334 177.014 176.600 0.133 0.000 1.228 267 K CA -0.270 56.080 56.287 0.105 0.000 1.186 267 K CB -0.667 31.874 32.500 0.068 0.000 1.409 267 K HN 0.424 nan 8.250 nan 0.000 0.271 268 L N 1.555 122.918 121.223 0.233 0.000 2.325 268 L HA 0.253 4.593 4.340 0.000 0.000 0.279 268 L C 1.041 178.134 176.870 0.372 0.000 1.054 268 L CA -0.810 54.197 54.840 0.279 0.000 0.804 268 L CB 1.475 43.651 42.059 0.196 0.000 1.200 268 L HN 0.333 nan 8.230 nan 0.000 0.436 269 T N -1.238 113.475 114.554 0.266 0.000 2.865 269 T HA 0.348 4.698 4.350 0.000 0.000 0.302 269 T C -1.780 173.082 174.700 0.269 0.000 1.078 269 T CA -1.264 60.958 62.100 0.202 0.000 0.942 269 T CB 1.049 69.989 68.868 0.120 0.000 1.387 269 T HN 0.481 nan 8.240 nan 0.000 0.557 270 P HA 0.211 nan 4.420 nan 0.000 0.228 270 P C 1.006 178.406 177.300 0.166 0.000 1.166 270 P CA 0.640 63.824 63.100 0.140 0.000 0.812 270 P CB 0.249 31.974 31.700 0.042 0.000 0.857 271 E N 0.168 120.439 120.200 0.118 0.000 2.170 271 E HA -0.082 4.268 4.350 0.000 0.000 0.191 271 E C 1.529 178.178 176.600 0.081 0.000 0.981 271 E CA 0.860 57.309 56.400 0.082 0.000 0.830 271 E CB -0.514 29.216 29.700 0.050 0.000 0.775 271 E HN 0.103 nan 8.360 nan 0.000 0.470 272 D N -0.643 119.820 120.400 0.106 0.000 2.149 272 D HA -0.133 4.507 4.640 0.000 0.000 0.201 272 D C 1.209 177.521 176.300 0.020 0.000 0.972 272 D CA 0.613 54.645 54.000 0.054 0.000 0.835 272 D CB -0.131 40.714 40.800 0.075 0.000 0.966 272 D HN 0.249 nan 8.370 nan 0.000 0.476 273 W N 1.587 122.883 121.300 -0.007 0.000 2.350 273 W HA -0.108 4.553 4.660 0.000 0.000 0.289 273 W C 2.037 178.549 176.519 -0.012 0.000 1.215 273 W CA 1.589 58.930 57.345 -0.007 0.000 1.236 273 W CB -0.390 29.067 29.460 -0.005 0.000 1.130 273 W HN 0.032 nan 8.180 nan 0.000 0.541 274 G N 0.564 109.442 108.800 0.129 0.000 2.505 274 G HA2 -0.270 3.690 3.960 0.000 0.000 0.214 274 G HA3 -0.270 3.690 3.960 0.000 0.000 0.214 274 G C 1.547 176.435 174.900 -0.019 0.000 1.237 274 G CA 1.135 46.270 45.100 0.058 0.000 0.802 274 G HN 0.129 nan 8.290 nan 0.000 0.549 275 K N -0.351 120.026 120.400 -0.038 0.000 2.052 275 K HA -0.197 4.123 4.320 0.000 0.000 0.215 275 K C 2.418 178.954 176.600 -0.106 0.000 1.053 275 K CA 1.532 57.773 56.287 -0.078 0.000 0.934 275 K CB -0.522 31.918 32.500 -0.100 0.000 0.717 275 K HN 0.230 nan 8.250 nan 0.000 0.450 276 L N 1.418 122.550 121.223 -0.152 0.000 1.956 276 L HA -0.243 4.097 4.340 0.000 0.000 0.216 276 L C 2.402 179.169 176.870 -0.171 0.000 1.073 276 L CA 2.567 57.276 54.840 -0.219 0.000 0.762 276 L CB -1.256 40.552 42.059 -0.418 0.000 0.889 276 L HN 0.404 nan 8.230 nan 0.000 0.433 277 T N -3.026 111.439 114.554 -0.149 0.000 2.897 277 T HA -0.255 4.095 4.350 0.000 0.000 0.271 277 T C 1.884 176.555 174.700 -0.048 0.000 1.084 277 T CA 1.599 63.658 62.100 -0.068 0.000 1.123 277 T CB -0.473 68.404 68.868 0.015 0.000 0.865 277 T HN 0.347 nan 8.240 nan 0.000 0.496 278 M N 1.368 120.934 119.600 -0.056 0.000 2.191 278 M HA 0.213 4.694 4.480 0.000 0.000 0.262 278 M C 2.707 178.973 176.300 -0.056 0.000 1.083 278 M CA 1.622 56.894 55.300 -0.047 0.000 1.154 278 M CB -1.016 31.556 32.600 -0.047 0.000 1.344 278 M HN 0.384 nan 8.290 nan 0.000 0.431 279 A N 1.091 123.867 122.820 -0.073 0.000 1.884 279 A HA -0.280 4.040 4.320 0.000 0.000 0.219 279 A C 2.129 179.679 177.584 -0.056 0.000 1.197 279 A CA 2.451 54.446 52.037 -0.069 0.000 0.637 279 A CB -0.876 18.076 19.000 -0.079 0.000 0.827 279 A HN 0.613 nan 8.150 nan 0.000 0.450 280 M N -0.794 118.770 119.600 -0.059 0.000 2.088 280 M HA -0.199 4.281 4.480 0.000 0.000 0.256 280 M C 2.348 178.625 176.300 -0.037 0.000 1.071 280 M CA 1.766 57.037 55.300 -0.048 0.000 1.097 280 M CB -1.018 31.553 32.600 -0.049 0.000 1.315 280 M HN 0.549 nan 8.290 nan 0.000 0.406 281 G N -0.259 108.521 108.800 -0.033 0.000 2.649 281 G HA2 -0.375 3.585 3.960 0.000 0.000 0.220 281 G HA3 -0.375 3.585 3.960 0.000 0.000 0.220 281 G C 1.519 176.403 174.900 -0.027 0.000 1.189 281 G CA 1.834 46.919 45.100 -0.026 0.000 0.777 281 G HN 0.519 nan 8.290 nan 0.000 0.602 282 S N 0.662 116.342 115.700 -0.032 0.000 2.389 282 S HA -0.211 4.259 4.470 0.000 0.000 0.229 282 S C 2.519 177.103 174.600 -0.027 0.000 1.048 282 S CA 2.107 60.288 58.200 -0.032 0.000 1.117 282 S CB -0.528 62.648 63.200 -0.039 0.000 1.020 282 S HN 0.395 nan 8.310 nan 0.000 0.430 283 L N 1.253 122.459 121.223 -0.028 0.000 2.131 283 L HA -0.065 4.275 4.340 0.000 0.000 0.210 283 L C 2.758 179.615 176.870 -0.021 0.000 1.092 283 L CA 1.226 56.052 54.840 -0.023 0.000 0.759 283 L CB -1.100 40.943 42.059 -0.026 0.000 0.903 283 L HN 0.308 nan 8.230 nan 0.000 0.435 284 S N 0.835 116.520 115.700 -0.024 0.000 2.401 284 S HA -0.242 4.228 4.470 0.000 0.000 0.236 284 S C 1.703 176.294 174.600 -0.016 0.000 1.058 284 S CA 2.085 60.272 58.200 -0.022 0.000 1.151 284 S CB -0.532 62.656 63.200 -0.020 0.000 1.049 284 S HN 0.489 nan 8.310 nan 0.000 0.432 285 N N 1.679 120.371 118.700 -0.012 0.000 2.550 285 N HA 0.217 4.957 4.740 0.000 0.000 0.186 285 N C 0.475 175.986 175.510 0.002 0.000 1.110 285 N CA 0.479 53.526 53.050 -0.005 0.000 0.912 285 N CB -0.527 37.955 38.487 -0.008 0.000 0.968 285 N HN 0.462 nan 8.380 nan 0.000 0.448 286 A N -0.234 122.586 122.820 0.000 0.000 2.346 286 A HA 0.562 4.882 4.320 0.000 0.000 0.255 286 A C 0.862 178.473 177.584 0.044 0.000 1.113 286 A CA 0.206 52.250 52.037 0.012 0.000 0.798 286 A CB 0.043 19.045 19.000 0.002 0.000 1.073 286 A HN 0.191 nan 8.150 nan 0.000 0.502 287 G N 0.037 108.885 108.800 0.079 0.000 4.138 287 G HA2 0.529 4.489 3.960 0.000 0.000 0.335 287 G HA3 0.529 4.489 3.960 0.000 0.000 0.335 287 G C -0.720 174.337 174.900 0.262 0.000 1.517 287 G CA -0.193 45.025 45.100 0.197 0.000 0.960 287 G HN 0.497 nan 8.290 nan 0.000 0.493 288 I N 1.138 121.835 120.570 0.211 0.000 2.378 288 I HA 0.373 4.543 4.170 0.000 0.000 0.291 288 I C -1.073 175.163 176.117 0.198 0.000 0.992 288 I CA -1.070 60.346 61.300 0.193 0.000 1.154 288 I CB 2.011 40.041 38.000 0.049 0.000 1.315 288 I HN 0.238 nan 8.210 nan 0.000 0.448 289 Y N 6.647 126.900 120.300 -0.080 0.000 2.555 289 Y HA 0.502 5.052 4.550 0.000 0.000 0.326 289 Y C 0.227 176.028 175.900 -0.167 0.000 0.984 289 Y CA -0.898 57.139 58.100 -0.104 0.000 1.298 289 Y CB 0.656 39.056 38.460 -0.099 0.000 1.094 289 Y HN 0.307 nan 8.280 nan 0.000 0.500 290 I N 1.225 121.757 120.570 -0.062 0.000 3.078 290 I HA 0.578 4.748 4.170 0.000 0.000 0.318 290 I C -0.474 175.559 176.117 -0.140 0.000 1.016 290 I CA -0.823 60.405 61.300 -0.119 0.000 1.130 290 I CB 1.599 39.558 38.000 -0.068 0.000 1.397 290 I HN 0.309 nan 8.210 nan 0.000 0.570 291 D N 1.180 121.493 120.400 -0.144 0.000 2.484 291 D HA 0.110 4.750 4.640 0.000 0.000 0.206 291 D C -1.037 175.308 176.300 0.074 0.000 1.322 291 D CA -0.457 53.527 54.000 -0.026 0.000 0.913 291 D CB 0.974 41.786 40.800 0.021 0.000 1.559 291 D HN 0.635 nan 8.370 nan 0.000 0.565 292 D N 1.767 122.209 120.400 0.070 0.000 2.462 292 D HA 0.083 4.723 4.640 0.000 0.000 0.221 292 D C 0.005 176.351 176.300 0.075 0.000 1.173 292 D CA -0.191 53.855 54.000 0.076 0.000 0.831 292 D CB -0.219 40.609 40.800 0.047 0.000 1.001 292 D HN 0.183 nan 8.370 nan 0.000 0.499 293 T N 3.807 118.418 114.554 0.094 0.000 2.903 293 T HA -0.023 4.327 4.350 0.000 0.000 0.299 293 T C -0.991 173.736 174.700 0.046 0.000 1.041 293 T CA -0.427 61.714 62.100 0.068 0.000 1.138 293 T CB 1.181 70.098 68.868 0.083 0.000 1.040 293 T HN 0.118 nan 8.240 nan 0.000 0.524 294 P HA -0.157 nan 4.420 nan 0.000 0.219 294 P C 0.072 177.366 177.300 -0.011 0.000 1.161 294 P CA 1.402 64.507 63.100 0.008 0.000 0.909 294 P CB 0.098 31.800 31.700 0.004 0.000 0.793 295 S N -1.715 113.975 115.700 -0.016 0.000 2.582 295 S HA 0.583 5.053 4.470 0.000 0.000 0.296 295 S C -0.481 174.094 174.600 -0.041 0.000 1.118 295 S CA -0.990 57.184 58.200 -0.043 0.000 0.947 295 S CB 0.129 63.298 63.200 -0.051 0.000 1.131 295 S HN 0.055 nan 8.310 nan 0.000 0.453 296 I N 1.189 121.721 120.570 -0.064 0.000 3.133 296 I HA 0.638 4.808 4.170 0.000 0.000 0.311 296 I C 0.317 176.378 176.117 -0.093 0.000 1.072 296 I CA -1.434 59.824 61.300 -0.070 0.000 1.015 296 I CB 1.323 39.274 38.000 -0.082 0.000 1.233 296 I HN 0.435 nan 8.210 nan 0.000 0.473 297 R N 0.448 120.898 120.500 -0.084 0.000 2.536 297 R HA 0.293 4.633 4.340 0.000 0.000 0.279 297 R C 0.844 177.080 176.300 -0.107 0.000 1.001 297 R CA -0.585 55.466 56.100 -0.082 0.000 1.027 297 R CB 2.096 32.363 30.300 -0.055 0.000 1.096 297 R HN 0.565 nan 8.270 nan 0.000 0.502 298 V N 1.969 121.823 119.914 -0.101 0.000 2.453 298 V HA -0.262 3.858 4.120 0.000 0.000 0.252 298 V C 1.768 177.809 176.094 -0.088 0.000 1.068 298 V CA 2.696 64.931 62.300 -0.109 0.000 1.070 298 V CB -0.311 31.463 31.823 -0.082 0.000 0.664 298 V HN 0.960 nan 8.190 nan 0.000 0.461 299 S N -0.327 115.335 115.700 -0.064 0.000 2.419 299 S HA -0.195 4.275 4.470 0.000 0.000 0.233 299 S C 1.546 176.122 174.600 -0.040 0.000 1.016 299 S CA 1.538 59.711 58.200 -0.044 0.000 0.974 299 S CB -0.505 62.675 63.200 -0.033 0.000 0.786 299 S HN 0.724 nan 8.310 nan 0.000 0.492 300 D N 1.705 122.074 120.400 -0.053 0.000 2.201 300 D HA 0.208 4.848 4.640 0.000 0.000 0.209 300 D C 1.910 178.183 176.300 -0.044 0.000 0.961 300 D CA 0.496 54.475 54.000 -0.034 0.000 0.861 300 D CB -0.455 40.328 40.800 -0.029 0.000 0.997 300 D HN 0.372 nan 8.370 nan 0.000 0.486 301 I N 0.889 121.374 120.570 -0.141 0.000 2.236 301 I HA -0.319 3.851 4.170 0.000 0.000 0.249 301 I C 2.518 178.607 176.117 -0.048 0.000 1.102 301 I CA 1.104 62.267 61.300 -0.228 0.000 1.365 301 I CB -0.166 37.594 38.000 -0.399 0.000 1.051 301 I HN -0.042 nan 8.210 nan 0.000 0.420 302 R N 1.214 121.688 120.500 -0.042 0.000 2.061 302 R HA -0.130 4.210 4.340 0.000 0.000 0.230 302 R C 2.481 178.793 176.300 0.020 0.000 1.140 302 R CA 1.591 57.687 56.100 -0.007 0.000 0.940 302 R CB -0.391 29.898 30.300 -0.019 0.000 0.839 302 R HN 0.297 nan 8.270 nan 0.000 0.429 303 A N 1.024 123.854 122.820 0.017 0.000 1.986 303 A HA -0.227 4.093 4.320 0.000 0.000 0.220 303 A C 1.914 179.529 177.584 0.053 0.000 1.171 303 A CA 1.940 53.994 52.037 0.029 0.000 0.640 303 A CB -0.378 18.636 19.000 0.023 0.000 0.811 303 A HN 0.421 nan 8.150 nan 0.000 0.451 304 K N -1.340 119.112 120.400 0.086 0.000 2.211 304 K HA 0.017 4.337 4.320 0.000 0.000 0.201 304 K C 2.007 178.682 176.600 0.124 0.000 1.052 304 K CA 0.930 57.291 56.287 0.123 0.000 0.973 304 K CB -0.249 32.368 32.500 0.195 0.000 0.766 304 K HN 0.565 nan 8.250 nan 0.000 0.466 305 C N 0.937 120.318 119.300 0.135 0.000 2.541 305 C HA -0.021 4.439 4.460 0.000 0.000 0.282 305 C C 2.656 177.674 174.990 0.046 0.000 1.263 305 C CA 0.395 59.475 59.018 0.104 0.000 1.709 305 C CB -0.732 27.077 27.740 0.115 0.000 2.097 305 C HN 0.502 nan 8.230 nan 0.000 0.480 306 R N 1.096 121.619 120.500 0.038 0.000 2.113 306 R HA -0.197 4.143 4.340 0.000 0.000 0.244 306 R C 2.325 178.636 176.300 0.017 0.000 1.142 306 R CA 1.803 57.915 56.100 0.020 0.000 0.953 306 R CB -0.397 29.913 30.300 0.017 0.000 0.860 306 R HN 0.529 nan 8.270 nan 0.000 0.438 307 R N 0.079 120.596 120.500 0.028 0.000 2.115 307 R HA -0.130 4.210 4.340 0.000 0.000 0.230 307 R C 2.356 178.670 176.300 0.024 0.000 1.111 307 R CA 1.203 57.320 56.100 0.028 0.000 0.976 307 R CB -0.314 30.009 30.300 0.038 0.000 0.870 307 R HN 0.237 nan 8.270 nan 0.000 0.445 308 L N 1.538 122.772 121.223 0.020 0.000 2.023 308 L HA -0.135 4.205 4.340 0.000 0.000 0.205 308 L C 2.322 179.169 176.870 -0.037 0.000 1.073 308 L CA 1.796 56.633 54.840 -0.005 0.000 0.745 308 L CB -0.462 41.568 42.059 -0.049 0.000 0.900 308 L HN -0.043 nan 8.230 nan 0.000 0.435 309 K N -0.687 119.689 120.400 -0.040 0.000 2.034 309 K HA -0.311 4.009 4.320 0.000 0.000 0.214 309 K C 2.096 178.682 176.600 -0.024 0.000 1.051 309 K CA 2.406 58.668 56.287 -0.041 0.000 0.931 309 K CB -0.194 32.290 32.500 -0.026 0.000 0.715 309 K HN 0.440 nan 8.250 nan 0.000 0.446 310 Q N -0.005 119.790 119.800 -0.009 0.000 2.224 310 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 310 Q C 1.829 177.830 176.000 0.002 0.000 0.970 310 Q CA 1.556 57.357 55.803 -0.002 0.000 0.865 310 Q CB 0.170 28.910 28.738 0.003 0.000 0.922 310 Q HN 0.451 nan 8.270 nan 0.000 0.445 311 E N -0.918 119.286 120.200 0.007 0.000 2.022 311 E HA -0.047 4.303 4.350 0.000 0.000 0.190 311 E C 1.367 177.978 176.600 0.017 0.000 0.973 311 E CA 1.219 57.630 56.400 0.019 0.000 0.816 311 E CB 0.201 29.924 29.700 0.038 0.000 0.781 311 E HN 0.136 nan 8.360 nan 0.000 0.456 312 S N -1.366 114.339 115.700 0.009 0.000 2.527 312 S HA 0.364 4.834 4.470 0.000 0.000 0.225 312 S C 0.266 174.842 174.600 -0.039 0.000 1.046 312 S CA 0.339 58.541 58.200 0.003 0.000 0.929 312 S CB 1.537 64.760 63.200 0.039 0.000 0.851 312 S HN 0.441 nan 8.310 nan 0.000 0.565 313 G N 1.312 110.056 108.800 -0.093 0.000 2.040 313 G HA2 0.224 4.184 3.960 0.000 0.000 0.195 313 G HA3 0.224 4.184 3.960 0.000 0.000 0.195 313 G C -1.268 173.547 174.900 -0.142 0.000 2.245 313 G CA -0.846 44.199 45.100 -0.092 0.000 0.911 313 G HN 0.298 nan 8.290 nan 0.000 0.566 314 L N 2.265 123.419 121.223 -0.114 0.000 2.350 314 L HA 0.755 5.095 4.340 0.000 0.000 0.275 314 L C 1.181 178.005 176.870 -0.076 0.000 1.099 314 L CA 0.807 55.575 54.840 -0.119 0.000 0.808 314 L CB 1.500 43.509 42.059 -0.084 0.000 1.149 314 L HN 0.645 nan 8.230 nan 0.000 0.442 315 G N 4.127 112.883 108.800 -0.074 0.000 2.604 315 G HA2 0.217 4.177 3.960 0.000 0.000 0.202 315 G HA3 0.217 4.177 3.960 0.000 0.000 0.202 315 G C 0.082 174.975 174.900 -0.012 0.000 1.212 315 G CA -0.218 44.862 45.100 -0.035 0.000 0.627 315 G HN 0.387 nan 8.290 nan 0.000 0.850 316 M N 0.665 120.257 119.600 -0.013 0.000 2.777 316 M HA 0.687 5.167 4.480 0.000 0.000 0.307 316 M C -1.461 174.845 176.300 0.010 0.000 1.228 316 M CA -0.647 54.663 55.300 0.017 0.000 0.871 316 M CB 2.731 35.364 32.600 0.054 0.000 1.721 316 M HN -0.057 nan 8.290 nan 0.000 0.487 317 V N 1.828 121.765 119.914 0.037 0.000 2.559 317 V HA 0.227 4.347 4.120 0.000 0.000 0.289 317 V C -1.021 175.132 176.094 0.098 0.000 1.036 317 V CA -0.766 61.580 62.300 0.076 0.000 0.887 317 V CB 1.842 33.734 31.823 0.116 0.000 1.022 317 V HN 0.606 nan 8.190 nan 0.000 0.442 318 V N 7.446 127.419 119.914 0.099 0.000 2.294 318 V HA 0.570 4.690 4.120 0.000 0.000 0.272 318 V C -0.167 176.035 176.094 0.180 0.000 1.027 318 V CA -0.085 62.285 62.300 0.117 0.000 0.823 318 V CB 0.833 32.712 31.823 0.093 0.000 1.030 318 V HN 0.699 nan 8.190 nan 0.000 0.457 319 I N 5.424 126.123 120.570 0.216 0.000 2.304 319 I HA 0.308 4.478 4.170 0.000 0.000 0.291 319 I C 0.056 176.293 176.117 0.199 0.000 1.018 319 I CA -0.409 61.053 61.300 0.269 0.000 1.260 319 I CB 1.279 39.397 38.000 0.195 0.000 1.390 319 I HN 0.540 nan 8.210 nan 0.000 0.475 320 D N 8.142 128.670 120.400 0.214 0.000 2.367 320 D HA 0.046 4.686 4.640 0.000 0.000 0.255 320 D C -0.322 176.148 176.300 0.282 0.000 1.300 320 D CA 0.268 54.408 54.000 0.234 0.000 0.959 320 D CB -0.136 40.794 40.800 0.217 0.000 1.064 320 D HN 0.366 nan 8.370 nan 0.000 0.509 321 Y N 1.968 122.310 120.300 0.070 0.000 2.627 321 Y HA -0.320 4.230 4.550 0.000 0.000 0.083 321 Y C 0.736 176.657 175.900 0.034 0.000 1.774 321 Y CA 0.247 58.377 58.100 0.050 0.000 1.320 321 Y CB -1.255 37.234 38.460 0.048 0.000 1.963 321 Y HN 0.465 nan 8.280 nan 0.000 0.275 322 L N 2.996 124.300 121.223 0.135 0.000 2.081 322 L HA -0.309 4.031 4.340 0.000 0.000 0.212 322 L C 2.103 178.961 176.870 -0.021 0.000 1.080 322 L CA 1.946 56.801 54.840 0.025 0.000 0.754 322 L CB -0.378 41.704 42.059 0.037 0.000 0.893 322 L HN 0.878 nan 8.230 nan 0.000 0.433 323 Q N 1.404 121.235 119.800 0.051 0.000 2.173 323 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 323 Q C 2.164 178.099 176.000 -0.109 0.000 0.989 323 Q CA 2.044 57.862 55.803 0.024 0.000 0.872 323 Q CB -1.017 27.824 28.738 0.172 0.000 0.909 323 Q HN 0.685 nan 8.270 nan 0.000 0.420 324 L N 0.772 121.806 121.223 -0.316 0.000 2.675 324 L HA 0.195 4.535 4.340 0.000 0.000 0.239 324 L C 0.804 177.554 176.870 -0.200 0.000 1.151 324 L CA -0.210 54.434 54.840 -0.327 0.000 0.905 324 L CB -0.462 41.245 42.059 -0.587 0.000 1.057 324 L HN 0.043 nan 8.230 nan 0.000 0.435 325 I N 0.151 120.632 120.570 -0.148 0.000 2.428 325 I HA 0.101 4.271 4.170 0.000 0.000 0.289 325 I C 0.529 176.593 176.117 -0.090 0.000 1.019 325 I CA -0.208 61.020 61.300 -0.119 0.000 1.351 325 I CB 1.005 38.935 38.000 -0.116 0.000 1.412 325 I HN 0.163 nan 8.210 nan 0.000 0.513 326 Q N 3.923 123.674 119.800 -0.081 0.000 2.295 326 Q HA 0.269 4.610 4.340 0.000 0.000 0.259 326 Q C 0.141 176.109 176.000 -0.054 0.000 0.976 326 Q CA -0.382 55.385 55.803 -0.060 0.000 0.923 326 Q CB 1.560 30.268 28.738 -0.051 0.000 1.185 326 Q HN 0.842 nan 8.270 nan 0.000 0.410 327 G N 1.274 110.048 108.800 -0.044 0.000 2.350 327 G HA2 0.146 4.106 3.960 0.000 0.000 0.306 327 G HA3 0.146 4.106 3.960 0.000 0.000 0.306 327 G C 0.969 175.850 174.900 -0.032 0.000 1.094 327 G CA -0.435 44.642 45.100 -0.038 0.000 0.953 327 G HN 0.733 nan 8.290 nan 0.000 0.420 328 S N 2.496 118.177 115.700 -0.032 0.000 2.400 328 S HA -0.058 4.412 4.470 0.000 0.000 0.232 328 S C 1.900 176.487 174.600 -0.022 0.000 1.025 328 S CA 0.606 58.790 58.200 -0.027 0.000 0.993 328 S CB -0.536 62.648 63.200 -0.027 0.000 0.808 328 S HN 0.875 nan 8.310 nan 0.000 0.478 329 G N 1.635 110.422 108.800 -0.022 0.000 2.378 329 G HA2 0.125 4.085 3.960 0.000 0.000 0.334 329 G HA3 0.125 4.085 3.960 0.000 0.000 0.334 329 G C -0.017 174.873 174.900 -0.016 0.000 1.339 329 G CA -0.429 44.660 45.100 -0.019 0.000 1.158 329 G HN 0.561 nan 8.290 nan 0.000 0.636 330 R N -0.335 120.157 120.500 -0.014 0.000 2.308 330 R HA 0.197 4.537 4.340 0.000 0.000 0.305 330 R C 0.874 177.167 176.300 -0.012 0.000 1.053 330 R CA -0.224 55.869 56.100 -0.012 0.000 0.957 330 R CB 0.223 30.516 30.300 -0.011 0.000 1.022 330 R HN 0.706 nan 8.270 nan 0.000 0.461 331 N N 1.186 119.880 118.700 -0.011 0.000 2.294 331 N HA 0.048 4.788 4.740 0.000 0.000 0.275 331 N C -0.624 174.881 175.510 -0.008 0.000 1.291 331 N CA -0.424 52.620 53.050 -0.010 0.000 0.933 331 N CB 0.403 38.884 38.487 -0.010 0.000 1.096 331 N HN 0.474 nan 8.380 nan 0.000 0.525 332 R N 1.197 121.693 120.500 -0.007 0.000 3.059 332 R HA -0.194 4.146 4.340 0.000 0.000 0.251 332 R C -0.829 175.468 176.300 -0.005 0.000 0.886 332 R CA 0.568 56.665 56.100 -0.006 0.000 0.634 332 R CB -2.078 28.219 30.300 -0.005 0.000 1.282 332 R HN 0.828 nan 8.270 nan 0.000 0.487 333 E N -0.282 119.916 120.200 -0.004 0.000 2.386 333 E HA -0.138 4.212 4.350 0.000 0.000 0.263 333 E C -0.718 175.879 176.600 -0.004 0.000 1.080 333 E CA 0.778 57.176 56.400 -0.003 0.000 0.761 333 E CB -0.997 28.702 29.700 -0.002 0.000 1.311 333 E HN 0.672 nan 8.360 nan 0.000 0.396 334 N N -0.046 118.651 118.700 -0.005 0.000 2.588 334 N HA 0.132 4.872 4.740 0.000 0.000 0.298 334 N C 1.000 176.507 175.510 -0.005 0.000 1.718 334 N CA -0.093 52.954 53.050 -0.005 0.000 0.888 334 N CB 0.747 39.229 38.487 -0.007 0.000 1.389 334 N HN 0.131 nan 8.380 nan 0.000 0.491 335 R N 0.959 121.457 120.500 -0.003 0.000 2.105 335 R HA -0.050 4.290 4.340 0.000 0.000 0.239 335 R C 1.968 178.268 176.300 -0.000 0.000 1.135 335 R CA 1.523 57.622 56.100 -0.002 0.000 0.967 335 R CB 0.014 30.316 30.300 0.003 0.000 0.861 335 R HN 0.232 nan 8.270 nan 0.000 0.442 336 Q N 0.267 120.067 119.800 0.000 0.000 2.096 336 Q HA -0.277 4.063 4.340 0.000 0.000 0.208 336 Q C 1.864 177.863 176.000 -0.002 0.000 0.993 336 Q CA 2.327 58.131 55.803 0.001 0.000 0.862 336 Q CB -0.015 28.722 28.738 -0.001 0.000 0.915 336 Q HN 0.617 nan 8.270 nan 0.000 0.416 337 Q N -0.480 119.317 119.800 -0.005 0.000 2.096 337 Q HA -0.148 4.192 4.340 0.000 0.000 0.197 337 Q C 1.956 177.950 176.000 -0.010 0.000 0.964 337 Q CA 1.033 56.831 55.803 -0.008 0.000 0.838 337 Q CB -0.030 28.703 28.738 -0.009 0.000 0.906 337 Q HN 0.330 nan 8.270 nan 0.000 0.444 338 E N 1.099 121.293 120.200 -0.010 0.000 2.048 338 E HA -0.218 4.132 4.350 0.000 0.000 0.202 338 E C 1.916 178.507 176.600 -0.015 0.000 1.021 338 E CA 1.664 58.056 56.400 -0.014 0.000 0.825 338 E CB -0.477 29.215 29.700 -0.014 0.000 0.756 338 E HN 0.150 nan 8.360 nan 0.000 0.454 339 V N 0.017 119.925 119.914 -0.009 0.000 2.324 339 V HA -0.287 3.833 4.120 0.000 0.000 0.250 339 V C 2.175 178.263 176.094 -0.010 0.000 1.060 339 V CA 2.614 64.910 62.300 -0.008 0.000 1.042 339 V CB -0.663 31.162 31.823 0.004 0.000 0.650 339 V HN 0.401 nan 8.190 nan 0.000 0.450 340 S N 0.161 115.856 115.700 -0.008 0.000 2.387 340 S HA -0.272 4.198 4.470 0.000 0.000 0.230 340 S C 1.739 176.329 174.600 -0.016 0.000 1.035 340 S CA 2.045 60.239 58.200 -0.010 0.000 1.014 340 S CB -0.366 62.828 63.200 -0.009 0.000 0.836 340 S HN 0.980 nan 8.310 nan 0.000 0.466 341 E N 0.506 120.695 120.200 -0.019 0.000 2.076 341 E HA 0.006 4.356 4.350 0.000 0.000 0.190 341 E C 2.034 178.618 176.600 -0.027 0.000 0.979 341 E CA 0.788 57.175 56.400 -0.023 0.000 0.807 341 E CB -0.339 29.348 29.700 -0.023 0.000 0.761 341 E HN 0.449 nan 8.360 nan 0.000 0.454 342 I N 1.007 121.560 120.570 -0.029 0.000 2.296 342 I HA -0.194 3.976 4.170 0.000 0.000 0.242 342 I C 2.632 178.728 176.117 -0.035 0.000 1.087 342 I CA 0.975 62.253 61.300 -0.037 0.000 1.393 342 I CB -0.120 37.852 38.000 -0.045 0.000 1.093 342 I HN 0.230 nan 8.210 nan 0.000 0.421 343 S N 0.691 116.375 115.700 -0.026 0.000 2.423 343 S HA -0.255 4.215 4.470 0.000 0.000 0.238 343 S C 2.109 176.695 174.600 -0.024 0.000 1.028 343 S CA 1.539 59.726 58.200 -0.022 0.000 1.000 343 S CB -0.314 62.880 63.200 -0.011 0.000 0.797 343 S HN 0.324 nan 8.310 nan 0.000 0.487 344 R N -0.031 120.454 120.500 -0.024 0.000 2.115 344 R HA 0.049 4.390 4.340 0.000 0.000 0.226 344 R C 2.669 178.952 176.300 -0.028 0.000 1.100 344 R CA 1.177 57.262 56.100 -0.025 0.000 0.980 344 R CB -0.443 29.842 30.300 -0.025 0.000 0.875 344 R HN 0.425 nan 8.270 nan 0.000 0.445 345 S N 0.585 116.266 115.700 -0.032 0.000 2.406 345 S HA 0.002 4.472 4.470 0.000 0.000 0.228 345 S C 1.877 176.457 174.600 -0.034 0.000 1.020 345 S CA 0.585 58.765 58.200 -0.033 0.000 0.965 345 S CB 0.023 63.200 63.200 -0.038 0.000 0.798 345 S HN 0.165 nan 8.310 nan 0.000 0.488 346 L N 1.274 122.476 121.223 -0.036 0.000 2.017 346 L HA -0.104 4.236 4.340 0.000 0.000 0.208 346 L C 2.617 179.469 176.870 -0.030 0.000 1.073 346 L CA 1.658 56.477 54.840 -0.035 0.000 0.745 346 L CB -0.550 41.488 42.059 -0.035 0.000 0.894 346 L HN 0.250 nan 8.230 nan 0.000 0.432 347 K N 0.904 121.287 120.400 -0.029 0.000 2.057 347 K HA -0.137 4.183 4.320 0.000 0.000 0.207 347 K C 1.967 178.552 176.600 -0.025 0.000 1.049 347 K CA 1.771 58.041 56.287 -0.028 0.000 0.931 347 K CB -0.493 31.991 32.500 -0.026 0.000 0.714 347 K HN 0.217 nan 8.250 nan 0.000 0.440 348 A N 0.408 123.213 122.820 -0.024 0.000 2.019 348 A HA -0.059 4.261 4.320 0.000 0.000 0.219 348 A C 2.198 179.771 177.584 -0.019 0.000 1.164 348 A CA 1.455 53.480 52.037 -0.021 0.000 0.644 348 A CB -0.557 18.429 19.000 -0.022 0.000 0.805 348 A HN 0.390 nan 8.150 nan 0.000 0.449 349 L N -1.154 120.057 121.223 -0.020 0.000 2.341 349 L HA 0.106 4.446 4.340 0.000 0.000 0.214 349 L C 2.563 179.425 176.870 -0.013 0.000 1.115 349 L CA 1.070 55.900 54.840 -0.015 0.000 0.820 349 L CB -0.177 41.872 42.059 -0.016 0.000 0.944 349 L HN 0.330 nan 8.230 nan 0.000 0.452 350 A N -0.626 122.183 122.820 -0.019 0.000 2.067 350 A HA -0.147 4.173 4.320 0.000 0.000 0.219 350 A C 2.392 179.966 177.584 -0.016 0.000 1.158 350 A CA 1.029 53.053 52.037 -0.021 0.000 0.661 350 A CB -0.435 18.545 19.000 -0.033 0.000 0.801 350 A HN 0.336 nan 8.150 nan 0.000 0.452 351 R N -0.113 120.378 120.500 -0.014 0.000 2.075 351 R HA -0.011 4.329 4.340 0.000 0.000 0.220 351 R C 1.843 178.139 176.300 -0.008 0.000 1.118 351 R CA 1.451 57.544 56.100 -0.011 0.000 0.986 351 R CB -0.332 29.961 30.300 -0.011 0.000 0.884 351 R HN 0.698 nan 8.270 nan 0.000 0.439 352 E N 0.349 120.545 120.200 -0.008 0.000 2.031 352 E HA -0.168 4.182 4.350 0.000 0.000 0.193 352 E C 1.451 178.048 176.600 -0.004 0.000 0.994 352 E CA 1.074 57.471 56.400 -0.005 0.000 0.800 352 E CB -0.012 29.685 29.700 -0.005 0.000 0.752 352 E HN 0.066 nan 8.360 nan 0.000 0.447 353 L N 1.140 122.360 121.223 -0.004 0.000 2.645 353 L HA 0.033 4.373 4.340 0.000 0.000 0.235 353 L C -0.177 176.689 176.870 -0.006 0.000 1.150 353 L CA 0.629 55.466 54.840 -0.005 0.000 0.911 353 L CB -0.799 41.259 42.059 -0.002 0.000 1.077 353 L HN 0.054 nan 8.230 nan 0.000 0.438 354 E N -0.754 119.442 120.200 -0.006 0.000 2.183 354 E HA -0.204 4.146 4.350 0.000 0.000 0.196 354 E C -0.469 176.129 176.600 -0.004 0.000 1.364 354 E CA 0.091 56.489 56.400 -0.004 0.000 0.700 354 E CB -1.079 28.619 29.700 -0.003 0.000 1.106 354 E HN 0.163 nan 8.360 nan 0.000 0.347 355 V N 0.413 120.323 119.914 -0.006 0.000 3.216 355 V HA 0.470 4.590 4.120 0.000 0.000 0.302 355 V C -2.320 173.765 176.094 -0.015 0.000 1.286 355 V CA -1.513 60.785 62.300 -0.004 0.000 1.048 355 V CB 2.676 34.495 31.823 -0.006 0.000 1.081 355 V HN 0.080 nan 8.190 nan 0.000 0.442 356 P HA 0.278 nan 4.420 nan 0.000 0.297 356 P C -0.799 176.458 177.300 -0.072 0.000 1.342 356 P CA -0.175 62.881 63.100 -0.074 0.000 0.801 356 P CB 1.377 33.013 31.700 -0.107 0.000 0.920 357 V N 6.369 126.243 119.914 -0.068 0.000 2.222 357 V HA 0.083 4.203 4.120 0.000 0.000 0.253 357 V C 1.142 177.197 176.094 -0.064 0.000 1.210 357 V CA -0.563 61.717 62.300 -0.034 0.000 1.079 357 V CB -0.807 31.005 31.823 -0.019 0.000 1.265 357 V HN 0.469 nan 8.190 nan 0.000 0.494 358 I N 1.739 122.263 120.570 -0.076 0.000 2.533 358 I HA 0.736 4.907 4.170 0.000 0.000 0.284 358 I C 0.310 176.429 176.117 0.003 0.000 1.109 358 I CA 0.318 61.562 61.300 -0.094 0.000 1.412 358 I CB 0.762 38.717 38.000 -0.075 0.000 1.396 358 I HN 0.434 nan 8.210 nan 0.000 0.543 359 A N 6.845 129.666 122.820 0.002 0.000 2.413 359 A HA 0.848 5.168 4.320 0.000 0.000 0.307 359 A C -0.986 176.636 177.584 0.064 0.000 1.087 359 A CA -0.785 51.281 52.037 0.049 0.000 0.750 359 A CB 1.491 20.510 19.000 0.032 0.000 1.296 359 A HN 0.714 nan 8.150 nan 0.000 0.423 360 L N 1.245 122.531 121.223 0.106 0.000 2.337 360 L HA 0.487 4.827 4.340 0.000 0.000 0.269 360 L C 0.543 177.484 176.870 0.118 0.000 1.018 360 L CA -0.206 54.697 54.840 0.105 0.000 0.876 360 L CB 1.068 43.203 42.059 0.127 0.000 1.236 360 L HN 0.515 nan 8.230 nan 0.000 0.436 361 S N 2.947 118.700 115.700 0.089 0.000 2.414 361 S HA 0.444 4.914 4.470 0.000 0.000 0.290 361 S C 0.002 174.646 174.600 0.073 0.000 1.160 361 S CA -0.376 57.889 58.200 0.108 0.000 1.069 361 S CB 0.071 63.329 63.200 0.096 0.000 1.012 361 S HN 0.678 nan 8.310 nan 0.000 0.510 362 Q N 3.495 123.306 119.800 0.018 0.000 2.990 362 Q HA 0.891 5.231 4.340 0.000 0.000 0.255 362 Q C -1.211 174.709 176.000 -0.133 0.000 1.040 362 Q CA -1.092 54.634 55.803 -0.128 0.000 0.897 362 Q CB 0.789 29.307 28.738 -0.367 0.000 1.429 362 Q HN 0.512 nan 8.270 nan 0.000 0.497 363 L N -1.732 119.377 121.223 -0.190 0.000 2.892 363 L HA 0.502 4.842 4.340 0.000 0.000 0.269 363 L C -0.641 176.167 176.870 -0.103 0.000 1.058 363 L CA 0.014 54.792 54.840 -0.103 0.000 0.923 363 L CB 1.749 43.787 42.059 -0.036 0.000 1.518 363 L HN 0.733 nan 8.230 nan 0.000 0.402 364 S N -0.917 114.761 115.700 -0.038 0.000 4.098 364 S HA 0.200 4.670 4.470 0.000 0.000 0.193 364 S C 1.463 176.058 174.600 -0.008 0.000 1.049 364 S CA 0.445 58.632 58.200 -0.021 0.000 1.034 364 S CB -0.068 63.139 63.200 0.012 0.000 1.380 364 S HN 0.710 nan 8.310 nan 0.000 0.629 365 R N 1.848 122.352 120.500 0.007 0.000 2.127 365 R HA -0.057 4.283 4.340 0.000 0.000 0.228 365 R C 2.280 178.578 176.300 -0.004 0.000 1.125 365 R CA 2.469 58.572 56.100 0.005 0.000 0.904 365 R CB -1.732 28.576 30.300 0.013 0.000 0.831 365 R HN 0.513 nan 8.270 nan 0.000 0.431 366 S N 1.429 117.127 115.700 -0.004 0.000 2.382 366 S HA -0.127 4.343 4.470 0.000 0.000 0.228 366 S C 2.426 177.014 174.600 -0.021 0.000 1.027 366 S CA 1.455 59.648 58.200 -0.012 0.000 0.991 366 S CB -0.990 62.203 63.200 -0.012 0.000 0.823 366 S HN 0.447 nan 8.310 nan 0.000 0.469 367 V N 0.268 120.167 119.914 -0.025 0.000 2.323 367 V HA -0.021 4.099 4.120 0.000 0.000 0.244 367 V C 2.552 178.630 176.094 -0.027 0.000 1.041 367 V CA 1.938 64.219 62.300 -0.033 0.000 1.025 367 V CB -1.273 30.527 31.823 -0.039 0.000 0.656 367 V HN 0.352 nan 8.190 nan 0.000 0.451 368 E N 0.701 120.886 120.200 -0.024 0.000 2.047 368 E HA -0.230 4.120 4.350 0.000 0.000 0.191 368 E C 2.295 178.886 176.600 -0.016 0.000 0.987 368 E CA 1.699 58.087 56.400 -0.020 0.000 0.799 368 E CB -0.498 29.191 29.700 -0.019 0.000 0.752 368 E HN 0.709 nan 8.360 nan 0.000 0.449 369 Q N 0.101 119.893 119.800 -0.014 0.000 2.364 369 Q HA -0.043 4.297 4.340 0.000 0.000 0.209 369 Q C 1.281 177.272 176.000 -0.014 0.000 0.977 369 Q CA 0.923 56.719 55.803 -0.012 0.000 0.885 369 Q CB -0.032 28.700 28.738 -0.010 0.000 0.941 369 Q HN 0.009 nan 8.270 nan 0.000 0.464 370 R N 0.644 121.134 120.500 -0.018 0.000 2.541 370 R HA 0.033 4.373 4.340 0.000 0.000 0.245 370 R C -0.568 175.723 176.300 -0.015 0.000 1.154 370 R CA -0.132 55.957 56.100 -0.020 0.000 1.179 370 R CB 0.024 30.307 30.300 -0.028 0.000 1.189 370 R HN 0.361 nan 8.270 nan 0.000 0.526 371 Q N 0.952 120.744 119.800 -0.012 0.000 2.428 371 Q HA 0.002 4.342 4.340 0.000 0.000 0.276 371 Q C -0.402 175.594 176.000 -0.007 0.000 1.059 371 Q CA 0.993 56.791 55.803 -0.009 0.000 0.923 371 Q CB 0.670 29.402 28.738 -0.010 0.000 1.283 371 Q HN 0.442 nan 8.270 nan 0.000 0.447 376 M N -1.819 117.422 119.600 -0.597 0.000 3.213 376 M HA 0.487 4.967 4.480 0.000 0.000 0.278 376 M C 0.379 176.513 176.300 -0.277 0.000 1.332 376 M CA -1.095 53.999 55.300 -0.343 0.000 0.810 376 M CB 0.877 33.382 32.600 -0.158 0.000 1.676 376 M HN 0.021 nan 8.290 nan 0.000 0.463 377 M N 1.075 120.696 119.600 0.035 0.000 2.073 377 M HA -0.126 4.354 4.480 0.000 0.000 0.258 377 M C 2.299 178.613 176.300 0.023 0.000 1.070 377 M CA 2.862 58.231 55.300 0.115 0.000 1.103 377 M CB -1.749 30.912 32.600 0.102 0.000 1.321 377 M HN 1.044 nan 8.290 nan 0.000 0.405 378 S N 0.049 115.734 115.700 -0.026 0.000 2.441 378 S HA -0.198 4.272 4.470 0.000 0.000 0.242 378 S C 1.443 176.014 174.600 -0.048 0.000 1.018 378 S CA 1.604 59.784 58.200 -0.033 0.000 0.988 378 S CB -0.700 62.474 63.200 -0.043 0.000 0.778 378 S HN 0.444 nan 8.310 nan 0.000 0.498 379 D N 2.232 122.572 120.400 -0.100 0.000 2.084 379 D HA -0.065 4.575 4.640 0.000 0.000 0.196 379 D C 2.236 178.509 176.300 -0.045 0.000 0.985 379 D CA 1.553 55.484 54.000 -0.114 0.000 0.826 379 D CB -0.308 40.350 40.800 -0.238 0.000 0.978 379 D HN 0.533 nan 8.370 nan 0.000 0.456 380 L N 0.636 121.866 121.223 0.012 0.000 2.313 380 L HA 0.114 4.454 4.340 0.000 0.000 0.214 380 L C 2.120 179.024 176.870 0.056 0.000 1.119 380 L CA 1.059 55.949 54.840 0.082 0.000 0.809 380 L CB -1.317 40.865 42.059 0.205 0.000 0.933 380 L HN -0.149 nan 8.230 nan 0.000 0.449 381 R N 1.104 121.629 120.500 0.042 0.000 2.159 381 R HA -0.127 4.213 4.340 0.000 0.000 0.237 381 R C 2.134 178.442 176.300 0.014 0.000 1.131 381 R CA 1.316 57.432 56.100 0.027 0.000 0.982 381 R CB -0.223 30.087 30.300 0.017 0.000 0.868 381 R HN 0.475 nan 8.270 nan 0.000 0.453 382 E N -0.301 119.903 120.200 0.006 0.000 2.110 382 E HA -0.119 4.231 4.350 0.000 0.000 0.193 382 E C 1.847 178.452 176.600 0.010 0.000 0.988 382 E CA 1.442 57.843 56.400 0.001 0.000 0.804 382 E CB -0.229 29.467 29.700 -0.006 0.000 0.745 382 E HN 0.269 nan 8.360 nan 0.000 0.458 383 S N -0.430 115.282 115.700 0.019 0.000 2.481 383 S HA 0.106 4.576 4.470 0.000 0.000 0.231 383 S C 0.868 175.482 174.600 0.022 0.000 0.996 383 S CA 0.663 58.879 58.200 0.026 0.000 0.942 383 S CB -0.068 63.157 63.200 0.042 0.000 0.768 383 S HN 0.501 nan 8.310 nan 0.000 0.520 384 G N 0.943 109.754 108.800 0.019 0.000 3.396 384 G HA2 -0.133 3.827 3.960 0.000 0.000 0.682 384 G HA3 -0.133 3.827 3.960 0.000 0.000 0.682 384 G C 0.162 175.069 174.900 0.012 0.000 0.924 384 G CA -0.111 44.997 45.100 0.013 0.000 0.770 384 G HN 0.435 nan 8.290 nan 0.000 0.484 385 S N 0.465 116.171 115.700 0.010 0.000 3.420 385 S HA -0.270 4.200 4.470 0.000 0.000 0.367 385 S C 1.885 176.488 174.600 0.005 0.000 1.063 385 S CA 1.629 59.833 58.200 0.007 0.000 1.073 385 S CB -1.006 62.195 63.200 0.001 0.000 0.905 385 S HN 0.976 nan 8.310 nan 0.000 0.485 386 I N -0.135 120.442 120.570 0.011 0.000 2.731 386 I HA -0.010 4.160 4.170 0.000 0.000 0.260 386 I C 2.266 178.385 176.117 0.002 0.000 1.138 386 I CA 0.747 62.051 61.300 0.007 0.000 1.461 386 I CB -0.313 37.699 38.000 0.018 0.000 1.128 386 I HN 0.370 nan 8.210 nan 0.000 0.438 387 E N 1.317 121.526 120.200 0.014 0.000 2.130 387 E HA -0.316 4.034 4.350 0.000 0.000 0.196 387 E C 2.102 178.702 176.600 -0.000 0.000 0.998 387 E CA 1.654 58.061 56.400 0.011 0.000 0.806 387 E CB 0.153 29.870 29.700 0.029 0.000 0.738 387 E HN 0.403 nan 8.360 nan 0.000 0.459 388 Q N 0.534 120.334 119.800 0.001 0.000 2.049 388 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 388 Q C 1.732 177.727 176.000 -0.008 0.000 0.971 388 Q CA 1.787 57.589 55.803 -0.002 0.000 0.833 388 Q CB 0.123 28.862 28.738 0.002 0.000 0.896 388 Q HN 0.349 nan 8.270 nan 0.000 0.434 389 D N 0.430 120.823 120.400 -0.012 0.000 2.144 389 D HA -0.056 4.584 4.640 0.000 0.000 0.200 389 D C 0.188 176.473 176.300 -0.025 0.000 0.978 389 D CA 0.929 54.918 54.000 -0.018 0.000 0.833 389 D CB -0.368 40.420 40.800 -0.020 0.000 0.961 389 D HN 0.235 nan 8.370 nan 0.000 0.470 390 A N 1.482 124.284 122.820 -0.029 0.000 2.524 390 A HA 0.005 4.325 4.320 0.000 0.000 0.250 390 A C 0.794 178.351 177.584 -0.044 0.000 1.078 390 A CA 0.006 52.016 52.037 -0.045 0.000 0.761 390 A CB 0.356 19.323 19.000 -0.055 0.000 1.012 390 A HN -0.050 nan 8.150 nan 0.000 0.500 391 D N 0.935 121.305 120.400 -0.051 0.000 2.333 391 D HA 0.119 4.760 4.640 0.000 0.000 0.208 391 D C 0.133 176.403 176.300 -0.049 0.000 0.984 391 D CA 1.026 55.001 54.000 -0.041 0.000 0.873 391 D CB 0.382 41.160 40.800 -0.038 0.000 0.935 391 D HN 0.580 nan 8.370 nan 0.000 0.521 392 I N 0.592 121.118 120.570 -0.075 0.000 2.649 392 I HA 0.191 4.361 4.170 0.000 0.000 0.289 392 I C -1.930 174.110 176.117 -0.129 0.000 1.222 392 I CA -0.569 60.680 61.300 -0.086 0.000 1.046 392 I CB 2.052 40.007 38.000 -0.076 0.000 1.272 392 I HN -0.423 nan 8.210 nan 0.000 0.425 393 V N 6.840 126.654 119.914 -0.167 0.000 2.540 393 V HA 0.907 5.027 4.120 0.000 0.000 0.302 393 V C -0.088 175.752 176.094 -0.424 0.000 1.035 393 V CA -0.347 61.775 62.300 -0.298 0.000 0.873 393 V CB 1.491 33.128 31.823 -0.310 0.000 0.992 393 V HN 0.830 nan 8.190 nan 0.000 0.428 394 A N 4.400 126.911 122.820 -0.515 0.000 2.414 394 A HA 0.962 5.282 4.320 0.000 0.000 0.306 394 A C -1.492 175.730 177.584 -0.604 0.000 1.054 394 A CA -0.368 51.387 52.037 -0.471 0.000 0.724 394 A CB 1.312 20.194 19.000 -0.198 0.000 1.267 394 A HN 0.553 nan 8.150 nan 0.000 0.418 395 F N 0.776 120.682 119.950 -0.073 0.000 2.508 395 F HA 0.609 5.136 4.527 0.000 0.000 0.325 395 F C -0.052 175.689 175.800 -0.098 0.000 1.090 395 F CA -0.886 57.068 58.000 -0.078 0.000 0.945 395 F CB 1.901 40.867 39.000 -0.057 0.000 1.156 395 F HN 0.363 nan 8.300 nan 0.000 0.463 396 L N 3.316 124.605 121.223 0.109 0.000 2.296 396 L HA 0.392 4.732 4.340 0.000 0.000 0.286 396 L C -1.441 175.509 176.870 0.134 0.000 1.023 396 L CA -0.927 53.919 54.840 0.010 0.000 0.812 396 L CB 1.407 43.396 42.059 -0.117 0.000 1.223 396 L HN 0.554 nan 8.230 nan 0.000 0.421 397 Y N 4.858 125.142 120.300 -0.027 0.000 2.338 397 Y HA 0.572 5.122 4.550 0.000 0.000 0.333 397 Y C -0.681 175.201 175.900 -0.029 0.000 0.968 397 Y CA -1.089 56.995 58.100 -0.028 0.000 1.123 397 Y CB 1.160 39.610 38.460 -0.017 0.000 1.165 397 Y HN 0.636 nan 8.280 nan 0.000 0.452 398 R N 3.393 123.636 120.500 -0.429 0.000 2.651 398 R HA 0.589 4.929 4.340 0.000 0.000 0.278 398 R C -1.803 174.217 176.300 -0.466 0.000 1.010 398 R CA -0.928 54.920 56.100 -0.420 0.000 0.896 398 R CB 2.025 32.190 30.300 -0.226 0.000 1.211 398 R HN 0.537 nan 8.270 nan 0.000 0.456 399 D N 0.375 120.535 120.400 -0.399 0.000 2.437 399 D HA 0.268 4.908 4.640 0.000 0.000 0.259 399 D C -0.986 175.215 176.300 -0.165 0.000 1.118 399 D CA -0.177 53.658 54.000 -0.274 0.000 1.017 399 D CB 1.731 42.396 40.800 -0.225 0.000 1.120 399 D HN 0.618 nan 8.370 nan 0.000 0.541 404 K N 0.462 120.855 120.400 -0.012 0.000 2.504 404 K HA 0.037 4.357 4.320 0.000 0.000 0.195 404 K C -0.574 176.018 176.600 -0.012 0.000 1.036 404 K CA 0.537 56.817 56.287 -0.012 0.000 0.984 404 K CB 0.112 32.606 32.500 -0.010 0.000 0.788 404 K HN 0.510 nan 8.250 nan 0.000 0.488 405 D N 1.170 121.563 120.400 -0.011 0.000 2.414 405 D HA -0.002 4.638 4.640 0.000 0.000 0.242 405 D C 0.169 176.460 176.300 -0.014 0.000 1.129 405 D CA 0.175 54.169 54.000 -0.011 0.000 0.885 405 D CB 1.600 42.394 40.800 -0.009 0.000 1.198 405 D HN 0.100 nan 8.370 nan 0.000 0.437 406 S N 0.792 116.484 115.700 -0.014 0.000 2.536 406 S HA -0.038 4.432 4.470 0.000 0.000 0.248 406 S C 0.560 175.148 174.600 -0.020 0.000 1.287 406 S CA -0.256 57.933 58.200 -0.018 0.000 0.978 406 S CB 0.161 63.351 63.200 -0.016 0.000 0.992 406 S HN 0.614 nan 8.310 nan 0.000 0.539 407 E N 0.293 120.480 120.200 -0.022 0.000 2.442 407 E HA -0.206 4.144 4.350 0.000 0.000 0.256 407 E C -0.895 175.686 176.600 -0.033 0.000 1.095 407 E CA 0.019 56.406 56.400 -0.022 0.000 0.747 407 E CB -1.737 27.955 29.700 -0.014 0.000 1.310 407 E HN 0.445 nan 8.360 nan 0.000 0.396 408 N N 0.731 119.405 118.700 -0.043 0.000 2.394 408 N HA 0.064 4.804 4.740 0.000 0.000 0.277 408 N C 0.173 175.636 175.510 -0.079 0.000 1.346 408 N CA 1.599 54.615 53.050 -0.057 0.000 0.910 408 N CB 0.403 38.851 38.487 -0.064 0.000 1.201 408 N HN 0.397 nan 8.380 nan 0.000 0.488 409 K N 1.958 122.323 120.400 -0.059 0.000 2.395 409 K HA 0.475 4.795 4.320 0.000 0.000 0.272 409 K C -1.297 175.292 176.600 -0.018 0.000 0.984 409 K CA -0.816 55.433 56.287 -0.064 0.000 0.816 409 K CB 1.453 33.910 32.500 -0.071 0.000 1.504 409 K HN 0.535 nan 8.250 nan 0.000 0.375 410 N N 0.855 119.559 118.700 0.006 0.000 2.648 410 N HA 0.184 4.924 4.740 0.000 0.000 0.272 410 N C -1.715 173.800 175.510 0.010 0.000 1.118 410 N CA -0.364 52.694 53.050 0.014 0.000 0.973 410 N CB 1.277 39.786 38.487 0.037 0.000 1.565 410 N HN 0.771 nan 8.380 nan 0.000 0.542 411 I N 4.998 125.562 120.570 -0.010 0.000 2.494 411 I HA 0.151 4.321 4.170 0.000 0.000 0.289 411 I C -0.082 176.024 176.117 -0.019 0.000 1.106 411 I CA -0.106 61.192 61.300 -0.004 0.000 1.369 411 I CB 0.133 38.134 38.000 0.002 0.000 1.410 411 I HN 0.418 nan 8.210 nan 0.000 0.523 412 I N 8.342 128.913 120.570 0.002 0.000 2.499 412 I HA 0.337 4.507 4.170 0.000 0.000 0.296 412 I C -0.165 175.980 176.117 0.046 0.000 0.992 412 I CA -0.238 61.062 61.300 0.001 0.000 1.297 412 I CB 1.478 39.505 38.000 0.044 0.000 1.410 412 I HN 0.638 nan 8.210 nan 0.000 0.507 413 E N 6.732 126.956 120.200 0.040 0.000 2.199 413 E HA 0.471 4.821 4.350 0.000 0.000 0.269 413 E C -0.903 175.744 176.600 0.077 0.000 0.899 413 E CA -0.657 55.792 56.400 0.081 0.000 0.772 413 E CB 2.647 32.424 29.700 0.129 0.000 1.155 413 E HN 0.423 nan 8.360 nan 0.000 0.408 414 I N 3.974 124.574 120.570 0.050 0.000 2.328 414 I HA 0.270 4.440 4.170 0.000 0.000 0.287 414 I C -0.471 175.668 176.117 0.038 0.000 1.012 414 I CA -0.481 60.819 61.300 0.000 0.000 1.195 414 I CB 0.697 38.670 38.000 -0.045 0.000 1.350 414 I HN 0.390 nan 8.210 nan 0.000 0.464 415 I N 7.961 128.567 120.570 0.060 0.000 2.442 415 I HA 0.329 4.499 4.170 0.000 0.000 0.279 415 I C 0.027 176.181 176.117 0.061 0.000 1.081 415 I CA -0.357 60.992 61.300 0.082 0.000 1.197 415 I CB 0.508 38.577 38.000 0.114 0.000 1.394 415 I HN 0.390 nan 8.210 nan 0.000 0.488 416 I N 4.597 125.171 120.570 0.006 0.000 2.436 416 I HA 0.120 4.290 4.170 0.000 0.000 0.289 416 I C 1.354 177.453 176.117 -0.030 0.000 1.083 416 I CA 0.248 61.514 61.300 -0.057 0.000 1.372 416 I CB 1.370 39.357 38.000 -0.020 0.000 1.408 416 I HN 0.646 nan 8.210 nan 0.000 0.516 417 A N 6.868 129.634 122.820 -0.089 0.000 2.275 417 A HA 0.166 4.486 4.320 0.000 0.000 0.212 417 A C 0.673 178.247 177.584 -0.015 0.000 1.201 417 A CA 0.400 52.446 52.037 0.015 0.000 0.843 417 A CB 0.107 19.222 19.000 0.190 0.000 0.873 417 A HN 0.749 nan 8.150 nan 0.000 0.492 418 K N -0.769 119.596 120.400 -0.060 0.000 2.610 418 K HA 0.445 4.765 4.320 0.000 0.000 0.278 418 K C -2.046 174.533 176.600 -0.035 0.000 0.964 418 K CA -0.493 55.772 56.287 -0.036 0.000 0.859 418 K CB 1.156 33.632 32.500 -0.040 0.000 1.434 418 K HN 0.139 nan 8.250 nan 0.000 0.410 419 Q N 2.507 122.299 119.800 -0.014 0.000 2.598 419 Q HA 0.097 4.437 4.340 0.000 0.000 0.237 419 Q C -0.241 175.761 176.000 0.003 0.000 0.914 419 Q CA -0.500 55.300 55.803 -0.006 0.000 1.065 419 Q CB 1.309 30.054 28.738 0.011 0.000 1.586 419 Q HN 0.728 nan 8.270 nan 0.000 0.484 420 R N 2.513 123.013 120.500 -0.000 0.000 2.168 420 R HA -0.142 4.198 4.340 0.000 0.000 0.242 420 R C -0.326 175.981 176.300 0.012 0.000 1.123 420 R CA 2.587 58.690 56.100 0.005 0.000 0.928 420 R CB -0.153 30.148 30.300 0.003 0.000 0.873 420 R HN 0.548 nan 8.270 nan 0.000 0.434 421 N N -0.183 118.528 118.700 0.018 0.000 2.904 421 N HA 0.437 5.177 4.740 0.000 0.000 0.257 421 N C -1.262 174.266 175.510 0.030 0.000 1.363 421 N CA 0.391 53.455 53.050 0.022 0.000 0.856 421 N CB 1.642 40.142 38.487 0.022 0.000 1.166 421 N HN 0.481 nan 8.380 nan 0.000 0.499 428 Q N 0.973 120.819 119.800 0.077 0.000 2.327 428 Q HA 0.749 5.089 4.340 0.000 0.000 0.265 428 Q C -2.465 173.600 176.000 0.108 0.000 0.993 428 Q CA -0.561 55.293 55.803 0.084 0.000 0.885 428 Q CB 2.257 31.039 28.738 0.073 0.000 1.379 428 Q HN 0.577 nan 8.270 nan 0.000 0.408 429 L N 1.830 123.138 121.223 0.142 0.000 2.410 429 L HA 0.809 5.149 4.340 0.000 0.000 0.270 429 L C -0.640 176.317 176.870 0.145 0.000 0.983 429 L CA -0.334 54.626 54.840 0.200 0.000 0.822 429 L CB 1.943 44.226 42.059 0.373 0.000 1.285 429 L HN 0.722 nan 8.230 nan 0.000 0.409 430 A N 2.762 125.638 122.820 0.094 0.000 2.340 430 A HA 0.607 4.927 4.320 0.000 0.000 0.268 430 A C -0.790 176.738 177.584 -0.093 0.000 1.100 430 A CA -0.166 51.879 52.037 0.014 0.000 0.803 430 A CB 0.225 19.233 19.000 0.012 0.000 1.043 430 A HN 0.576 nan 8.150 nan 0.000 0.488 431 F N 1.534 121.287 119.950 -0.329 0.000 2.470 431 F HA 0.730 5.257 4.527 0.000 0.000 0.329 431 F C -0.450 175.180 175.800 -0.285 0.000 1.072 431 F CA -0.958 56.714 58.000 -0.547 0.000 0.989 431 F CB 1.182 39.807 39.000 -0.626 0.000 1.193 431 F HN 0.398 nan 8.300 nan 0.000 0.481 432 I N 5.821 125.401 120.570 -1.651 0.000 2.420 432 I HA 0.226 4.396 4.170 0.000 0.000 0.282 432 I C 0.256 175.532 176.117 -1.401 0.000 1.019 432 I CA -0.560 60.083 61.300 -1.095 0.000 1.130 432 I CB 1.889 39.588 38.000 -0.502 0.000 1.262 432 I HN 0.729 nan 8.210 nan 0.000 0.454 433 K N 3.334 123.267 120.400 -0.779 0.000 2.217 433 K HA -0.109 4.211 4.320 0.000 0.000 0.202 433 K C 1.091 177.527 176.600 -0.272 0.000 1.051 433 K CA 1.126 57.258 56.287 -0.258 0.000 0.952 433 K CB 0.186 32.683 32.500 -0.005 0.000 0.736 433 K HN 0.494 nan 8.250 nan 0.000 0.453 434 E N -0.093 119.813 120.200 -0.490 0.000 2.152 434 E HA -0.128 4.222 4.350 0.000 0.000 0.192 434 E C 0.664 176.923 176.600 -0.567 0.000 0.983 434 E CA 1.156 57.181 56.400 -0.625 0.000 0.818 434 E CB -0.001 29.083 29.700 -1.028 0.000 0.758 434 E HN 0.418 nan 8.360 nan 0.000 0.467 435 Y N -1.042 119.186 120.300 -0.120 0.000 2.527 435 Y HA 0.283 4.833 4.550 0.000 0.000 0.247 435 Y C -0.014 175.854 175.900 -0.054 0.000 1.138 435 Y CA -0.803 57.251 58.100 -0.076 0.000 1.228 435 Y CB -0.503 37.910 38.460 -0.079 0.000 1.252 435 Y HN -0.108 nan 8.280 nan 0.000 0.531 436 N N 1.569 120.250 118.700 -0.033 0.000 2.641 436 N HA -0.253 4.487 4.740 0.000 0.000 0.267 436 N C -0.456 175.160 175.510 0.177 0.000 1.087 436 N CA 0.867 53.989 53.050 0.120 0.000 0.731 436 N CB -0.415 38.215 38.487 0.239 0.000 0.886 436 N HN 0.629 nan 8.380 nan 0.000 0.547 437 K N 0.229 120.620 120.400 -0.015 0.000 2.175 437 K HA 0.726 5.046 4.320 0.000 0.000 0.257 437 K C -1.302 175.447 176.600 0.249 0.000 1.026 437 K CA -0.672 55.739 56.287 0.207 0.000 0.866 437 K CB 0.903 33.486 32.500 0.138 0.000 1.474 437 K HN 0.025 nan 8.250 nan 0.000 0.442 438 F N 0.413 120.468 119.950 0.174 0.000 2.591 438 F HA 0.467 4.994 4.527 0.000 0.000 0.309 438 F C -0.946 175.005 175.800 0.252 0.000 1.098 438 F CA -0.565 57.575 58.000 0.234 0.000 0.937 438 F CB 2.229 41.395 39.000 0.276 0.000 1.250 438 F HN 0.055 nan 8.300 nan 0.000 0.447 439 V N 2.643 122.749 119.914 0.320 0.000 2.823 439 V HA 0.427 4.547 4.120 0.000 0.000 0.312 439 V C -0.490 175.765 176.094 0.268 0.000 1.072 439 V CA -1.137 61.317 62.300 0.256 0.000 0.937 439 V CB 2.283 34.175 31.823 0.114 0.000 1.013 439 V HN 0.693 nan 8.190 nan 0.000 0.430 440 N N 1.155 120.004 118.700 0.248 0.000 2.347 440 N HA 0.876 5.616 4.740 0.000 0.000 0.253 440 N C -0.151 175.437 175.510 0.131 0.000 1.274 440 N CA 0.496 53.675 53.050 0.215 0.000 0.941 440 N CB 0.848 39.447 38.487 0.187 0.000 1.200 440 N HN 0.960 nan 8.380 nan 0.000 0.514 441 L N 0.000 121.289 121.223 0.110 0.000 2.949 441 L HA 0.000 4.340 4.340 0.000 0.000 0.249 441 L CA 0.000 nan 54.840 nan 0.000 0.813 441 L CB 0.000 nan 42.059 nan 0.000 0.961 441 L HN 0.000 nan 8.230 nan 0.000 0.502