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 1hfb_1_D DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NQGXXXXXKA GLKYGVSITD ACIGWETTED VLRKLAAAVR QRREVNK 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.077 176.094 -0.029 0.000 1.182 23 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 23 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 24 R N 0.341 120.821 120.500 -0.033 0.000 2.359 24 R HA 0.443 4.782 4.340 -0.001 0.000 0.231 24 R C -0.263 175.990 176.300 -0.078 0.000 0.913 24 R CA -0.069 56.003 56.100 -0.046 0.000 1.075 24 R CB 0.313 30.592 30.300 -0.035 0.000 1.087 24 R HN 0.593 nan 8.270 nan 0.000 0.515 25 I N 2.483 122.995 120.570 -0.095 0.000 2.287 25 I HA -0.038 4.131 4.170 -0.001 0.000 0.290 25 I C 1.374 177.374 176.117 -0.197 0.000 1.069 25 I CA -0.180 61.011 61.300 -0.182 0.000 1.237 25 I CB 1.161 39.033 38.000 -0.214 0.000 1.418 25 I HN 0.057 nan 8.210 nan 0.000 0.481 26 L N 6.132 127.238 121.223 -0.195 0.000 2.046 26 L HA 0.113 4.453 4.340 -0.001 0.000 0.208 26 L C 0.677 177.436 176.870 -0.185 0.000 1.077 26 L CA 1.459 56.205 54.840 -0.156 0.000 0.747 26 L CB -0.021 41.957 42.059 -0.135 0.000 0.896 26 L HN 0.703 nan 8.230 nan 0.000 0.432 27 G N -2.634 105.982 108.800 -0.307 0.000 2.328 27 G HA2 0.322 4.282 3.960 -0.001 0.000 0.295 27 G HA3 0.322 4.282 3.960 -0.001 0.000 0.295 27 G C -2.286 172.347 174.900 -0.445 0.000 1.413 27 G CA -0.629 44.292 45.100 -0.297 0.000 0.817 27 G HN -0.008 nan 8.290 nan 0.000 0.546 28 Y N 0.330 120.623 120.300 -0.012 0.000 2.425 28 Y HA 0.590 5.140 4.550 -0.000 0.000 0.344 28 Y C -0.374 175.525 175.900 -0.002 0.000 0.969 28 Y CA -0.860 57.236 58.100 -0.008 0.000 1.052 28 Y CB 2.531 40.990 38.460 -0.003 0.000 1.215 28 Y HN 0.352 nan 8.280 nan 0.000 0.451 29 D N 3.629 124.126 120.400 0.162 0.000 2.342 29 D HA 0.359 4.999 4.640 -0.001 0.000 0.243 29 D C -2.392 173.962 176.300 0.089 0.000 1.019 29 D CA -1.300 52.758 54.000 0.096 0.000 0.864 29 D CB 1.743 42.580 40.800 0.061 0.000 1.315 29 D HN 0.322 nan 8.370 nan 0.000 0.468 30 P HA 0.193 nan 4.420 nan 0.000 0.268 30 P C -0.854 176.479 177.300 0.056 0.000 1.205 30 P CA -0.488 62.644 63.100 0.054 0.000 0.771 30 P CB 0.872 32.597 31.700 0.043 0.000 0.858 31 L N 2.218 123.478 121.223 0.062 0.000 2.385 31 L HA 0.656 4.996 4.340 -0.001 0.000 0.273 31 L C -0.369 176.561 176.870 0.100 0.000 0.990 31 L CA -0.874 54.012 54.840 0.076 0.000 0.821 31 L CB 1.649 43.763 42.059 0.091 0.000 1.279 31 L HN 0.568 nan 8.230 nan 0.000 0.412 32 A N 3.265 126.151 122.820 0.111 0.000 2.477 32 A HA 0.509 4.829 4.320 -0.001 0.000 0.246 32 A C 0.458 178.177 177.584 0.226 0.000 1.078 32 A CA 0.323 52.441 52.037 0.136 0.000 0.770 32 A CB -0.209 18.864 19.000 0.123 0.000 1.011 32 A HN 0.985 nan 8.150 nan 0.000 0.494 33 S N 2.585 118.362 115.700 0.128 0.000 2.593 33 S HA 0.319 4.788 4.470 -0.001 0.000 0.269 33 S C -1.961 172.589 174.600 -0.083 0.000 1.334 33 S CA -0.732 57.486 58.200 0.031 0.000 1.015 33 S CB 0.574 63.779 63.200 0.009 0.000 0.912 33 S HN 0.437 nan 8.310 nan 0.000 0.541 34 P HA -0.066 nan 4.420 nan 0.000 0.215 34 P C 1.657 178.825 177.300 -0.220 0.000 1.153 34 P CA 2.012 64.692 63.100 -0.700 0.000 0.853 34 P CB -0.249 30.947 31.700 -0.840 0.000 0.788 35 A N -0.750 121.971 122.820 -0.165 0.000 1.908 35 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 35 A C 2.146 179.728 177.584 -0.004 0.000 1.181 35 A CA 1.574 53.571 52.037 -0.065 0.000 0.627 35 A CB -1.696 17.296 19.000 -0.015 0.000 0.818 35 A HN 0.146 nan 8.150 nan 0.000 0.445 36 L N -0.925 120.308 121.223 0.017 0.000 2.017 36 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 36 L C 2.282 179.185 176.870 0.054 0.000 1.073 36 L CA 2.022 56.888 54.840 0.043 0.000 0.745 36 L CB -0.619 41.473 42.059 0.056 0.000 0.894 36 L HN 0.347 nan 8.230 nan 0.000 0.432 37 L N -0.739 120.535 121.223 0.085 0.000 2.083 37 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 37 L C 2.529 179.441 176.870 0.070 0.000 1.083 37 L CA 1.660 56.562 54.840 0.104 0.000 0.752 37 L CB -0.459 41.727 42.059 0.213 0.000 0.899 37 L HN 0.412 nan 8.230 nan 0.000 0.433 38 Q N -1.701 118.129 119.800 0.049 0.000 2.226 38 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 38 Q C 2.110 178.128 176.000 0.031 0.000 0.975 38 Q CA 1.467 57.291 55.803 0.034 0.000 0.866 38 Q CB 0.026 28.771 28.738 0.010 0.000 0.915 38 Q HN 0.432 nan 8.270 nan 0.000 0.440 39 V N 0.307 120.238 119.914 0.029 0.000 2.535 39 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 39 V C 2.184 178.295 176.094 0.028 0.000 1.045 39 V CA 1.749 64.065 62.300 0.027 0.000 1.058 39 V CB -0.384 31.454 31.823 0.026 0.000 0.689 39 V HN 0.395 nan 8.190 nan 0.000 0.461 40 Q N 0.107 119.927 119.800 0.033 0.000 2.119 40 Q HA -0.046 4.294 4.340 -0.001 0.000 0.201 40 Q C 0.672 176.690 176.000 0.030 0.000 0.972 40 Q CA 1.323 57.144 55.803 0.031 0.000 0.847 40 Q CB 0.177 28.936 28.738 0.035 0.000 0.903 40 Q HN 0.604 nan 8.270 nan 0.000 0.433 41 I N 3.044 123.634 120.570 0.034 0.000 2.668 41 I HA 0.345 4.515 4.170 -0.001 0.000 0.276 41 I C -2.364 173.776 176.117 0.038 0.000 1.139 41 I CA -2.268 59.052 61.300 0.034 0.000 1.133 41 I CB 1.482 39.502 38.000 0.034 0.000 1.327 41 I HN 0.049 nan 8.210 nan 0.000 0.520 42 P HA 0.205 nan 4.420 nan 0.000 0.275 42 P C -0.426 176.897 177.300 0.038 0.000 1.228 42 P CA -0.247 62.873 63.100 0.034 0.000 0.786 42 P CB 1.530 33.247 31.700 0.027 0.000 0.927 43 A N 2.565 125.410 122.820 0.041 0.000 2.320 43 A HA 0.474 4.794 4.320 -0.001 0.000 0.287 43 A C 0.911 178.516 177.584 0.034 0.000 1.181 43 A CA -0.274 51.790 52.037 0.045 0.000 0.831 43 A CB -0.460 18.571 19.000 0.051 0.000 1.102 43 A HN 0.644 nan 8.150 nan 0.000 0.513 44 T N 1.190 115.763 114.554 0.032 0.000 2.856 44 T HA 0.276 4.625 4.350 -0.001 0.000 0.306 44 T C -1.334 173.379 174.700 0.023 0.000 1.062 44 T CA -0.786 61.328 62.100 0.025 0.000 1.083 44 T CB 0.547 69.429 68.868 0.022 0.000 0.984 44 T HN 0.454 nan 8.240 nan 0.000 0.542 45 P HA -0.055 nan 4.420 nan 0.000 0.220 45 P C 1.414 178.724 177.300 0.016 0.000 1.148 45 P CA 0.977 64.088 63.100 0.018 0.000 0.803 45 P CB -0.245 31.464 31.700 0.015 0.000 0.782 46 T N -0.410 114.153 114.554 0.015 0.000 2.857 46 T HA -0.054 4.295 4.350 -0.001 0.000 0.266 46 T C 2.133 176.841 174.700 0.012 0.000 1.048 46 T CA 1.499 63.606 62.100 0.012 0.000 1.139 46 T CB -0.581 68.293 68.868 0.010 0.000 0.874 46 T HN 0.137 nan 8.240 nan 0.000 0.455 47 S N 1.375 117.086 115.700 0.017 0.000 2.359 47 S HA -0.030 4.439 4.470 -0.001 0.000 0.224 47 S C 1.987 176.597 174.600 0.017 0.000 1.035 47 S CA 0.779 58.990 58.200 0.019 0.000 1.018 47 S CB -0.366 62.853 63.200 0.032 0.000 0.876 47 S HN 0.211 nan 8.310 nan 0.000 0.448 48 L N 1.493 122.730 121.223 0.023 0.000 2.017 48 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 48 L C 2.612 179.494 176.870 0.020 0.000 1.073 48 L CA 1.705 56.560 54.840 0.025 0.000 0.745 48 L CB -1.644 40.431 42.059 0.028 0.000 0.894 48 L HN 0.285 nan 8.230 nan 0.000 0.432 49 E N -0.063 120.147 120.200 0.017 0.000 2.118 49 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 49 E C 2.060 178.666 176.600 0.010 0.000 0.992 49 E CA 1.890 58.298 56.400 0.014 0.000 0.804 49 E CB -0.123 29.584 29.700 0.012 0.000 0.741 49 E HN 0.365 nan 8.360 nan 0.000 0.458 50 T N 0.120 114.677 114.554 0.005 0.000 2.746 50 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 50 T C 1.794 176.489 174.700 -0.008 0.000 1.039 50 T CA 1.570 63.668 62.100 -0.003 0.000 1.142 50 T CB -0.523 68.339 68.868 -0.009 0.000 0.866 50 T HN 0.358 nan 8.240 nan 0.000 0.444 51 A N 1.590 124.405 122.820 -0.008 0.000 1.877 51 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 51 A C 2.260 179.852 177.584 0.012 0.000 1.186 51 A CA 1.731 53.759 52.037 -0.014 0.000 0.620 51 A CB -0.446 18.550 19.000 -0.008 0.000 0.822 51 A HN 0.304 nan 8.150 nan 0.000 0.443 52 K N -0.398 120.017 120.400 0.025 0.000 2.009 52 K HA -0.121 4.198 4.320 -0.001 0.000 0.210 52 K C 2.247 178.865 176.600 0.029 0.000 1.049 52 K CA 1.759 58.068 56.287 0.037 0.000 0.929 52 K CB -0.341 32.179 32.500 0.033 0.000 0.714 52 K HN 0.505 nan 8.250 nan 0.000 0.440 53 R N -0.157 120.353 120.500 0.016 0.000 2.080 53 R HA -0.138 4.202 4.340 -0.001 0.000 0.236 53 R C 2.258 178.562 176.300 0.007 0.000 1.137 53 R CA 1.985 58.091 56.100 0.010 0.000 0.943 53 R CB -0.846 29.456 30.300 0.003 0.000 0.846 53 R HN 0.368 nan 8.270 nan 0.000 0.431 54 G N 0.642 109.445 108.800 0.004 0.000 2.469 54 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.219 54 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.219 54 G C 1.423 176.338 174.900 0.024 0.000 1.150 54 G CA 1.040 46.142 45.100 0.003 0.000 0.763 54 G HN 0.376 nan 8.290 nan 0.000 0.561 55 R N -0.116 120.409 120.500 0.043 0.000 2.066 55 R HA 0.056 4.396 4.340 -0.001 0.000 0.232 55 R C 2.824 179.142 176.300 0.029 0.000 1.131 55 R CA 1.038 57.183 56.100 0.075 0.000 0.955 55 R CB -0.334 30.037 30.300 0.118 0.000 0.851 55 R HN 0.272 nan 8.270 nan 0.000 0.432 56 R N 0.971 121.482 120.500 0.018 0.000 2.083 56 R HA -0.145 4.194 4.340 -0.001 0.000 0.237 56 R C 2.209 178.495 176.300 -0.024 0.000 1.137 56 R CA 1.586 57.684 56.100 -0.003 0.000 0.951 56 R CB -0.229 30.075 30.300 0.008 0.000 0.851 56 R HN 0.400 nan 8.270 nan 0.000 0.434 57 E N 0.588 120.778 120.200 -0.017 0.000 2.031 57 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 57 E C 2.136 178.708 176.600 -0.046 0.000 0.994 57 E CA 1.163 57.546 56.400 -0.029 0.000 0.800 57 E CB -0.177 29.509 29.700 -0.024 0.000 0.752 57 E HN 0.349 nan 8.360 nan 0.000 0.447 58 A N 1.313 124.112 122.820 -0.035 0.000 1.948 58 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 58 A C 2.179 179.712 177.584 -0.086 0.000 1.177 58 A CA 1.275 53.284 52.037 -0.046 0.000 0.636 58 A CB -0.697 18.323 19.000 0.033 0.000 0.815 58 A HN 0.165 nan 8.150 nan 0.000 0.449 59 I N -0.239 120.262 120.570 -0.114 0.000 2.179 59 I HA -0.223 3.947 4.170 -0.001 0.000 0.242 59 I C 1.767 177.792 176.117 -0.154 0.000 1.088 59 I CA 1.539 62.692 61.300 -0.245 0.000 1.357 59 I CB -0.516 37.260 38.000 -0.374 0.000 1.051 59 I HN 0.267 nan 8.210 nan 0.000 0.409 60 D N 0.882 121.225 120.400 -0.094 0.000 2.218 60 D HA -0.112 4.527 4.640 -0.001 0.000 0.204 60 D C 2.233 178.499 176.300 -0.057 0.000 0.976 60 D CA 1.244 55.211 54.000 -0.055 0.000 0.853 60 D CB 0.001 40.780 40.800 -0.036 0.000 0.939 60 D HN 0.385 nan 8.370 nan 0.000 0.481 61 I N 1.314 121.837 120.570 -0.078 0.000 2.162 61 I HA -0.176 3.993 4.170 -0.001 0.000 0.238 61 I C 2.576 178.629 176.117 -0.107 0.000 1.076 61 I CA 0.678 61.924 61.300 -0.090 0.000 1.353 61 I CB -0.304 37.630 38.000 -0.110 0.000 1.063 61 I HN -0.030 nan 8.210 nan 0.000 0.408 62 I N -0.534 119.947 120.570 -0.149 0.000 2.700 62 I HA -0.172 3.998 4.170 -0.001 0.000 0.261 62 I C 2.047 178.138 176.117 -0.043 0.000 1.219 62 I CA 1.679 62.884 61.300 -0.158 0.000 1.463 62 I CB -0.759 37.097 38.000 -0.241 0.000 1.092 62 I HN 0.254 nan 8.210 nan 0.000 0.452 63 T N -2.396 112.146 114.554 -0.020 0.000 3.163 63 T HA 0.464 4.814 4.350 -0.001 0.000 0.252 63 T C 1.497 176.204 174.700 0.012 0.000 1.056 63 T CA 0.218 62.334 62.100 0.027 0.000 0.947 63 T CB 0.080 68.981 68.868 0.055 0.000 1.016 63 T HN 0.708 nan 8.240 nan 0.000 0.554 64 G N 2.095 110.890 108.800 -0.010 0.000 2.168 64 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.263 64 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.263 64 G C 1.004 175.901 174.900 -0.006 0.000 0.977 64 G CA 0.408 45.504 45.100 -0.007 0.000 0.659 64 G HN 0.497 nan 8.290 nan 0.000 0.533 65 K N 0.101 120.497 120.400 -0.007 0.000 2.365 65 K HA 0.106 4.426 4.320 -0.001 0.000 0.197 65 K C 0.381 176.974 176.600 -0.011 0.000 1.042 65 K CA 0.727 57.011 56.287 -0.005 0.000 0.987 65 K CB 0.297 32.797 32.500 -0.001 0.000 0.779 65 K HN 0.525 nan 8.250 nan 0.000 0.484 66 D N 0.803 121.190 120.400 -0.020 0.000 2.787 66 D HA 0.046 4.686 4.640 -0.001 0.000 0.246 66 D C -0.414 175.870 176.300 -0.027 0.000 1.150 66 D CA -0.579 53.407 54.000 -0.023 0.000 0.864 66 D CB 1.485 42.267 40.800 -0.030 0.000 1.481 66 D HN -0.080 nan 8.370 nan 0.000 0.509 67 D N 1.814 122.202 120.400 -0.021 0.000 2.336 67 D HA 0.020 4.660 4.640 -0.001 0.000 0.229 67 D C 0.349 176.634 176.300 -0.025 0.000 1.061 67 D CA 0.047 54.035 54.000 -0.021 0.000 0.875 67 D CB 0.022 40.814 40.800 -0.013 0.000 0.904 67 D HN 0.114 nan 8.370 nan 0.000 0.525 68 R N -0.189 120.292 120.500 -0.032 0.000 2.577 68 R HA 0.527 4.867 4.340 -0.001 0.000 0.269 68 R C -0.486 175.784 176.300 -0.050 0.000 1.084 68 R CA -0.791 55.288 56.100 -0.036 0.000 1.163 68 R CB 1.336 31.615 30.300 -0.036 0.000 1.100 68 R HN -0.059 nan 8.270 nan 0.000 0.547 69 V N 2.703 122.585 119.914 -0.053 0.000 2.427 69 V HA 0.154 4.274 4.120 -0.001 0.000 0.286 69 V C -0.350 175.687 176.094 -0.095 0.000 1.034 69 V CA -0.760 61.497 62.300 -0.072 0.000 0.893 69 V CB 1.518 33.307 31.823 -0.057 0.000 0.982 69 V HN 0.433 nan 8.190 nan 0.000 0.452 70 L N 7.205 128.349 121.223 -0.132 0.000 2.360 70 L HA 0.475 4.815 4.340 -0.001 0.000 0.276 70 L C -0.351 176.415 176.870 -0.174 0.000 1.121 70 L CA 0.638 55.384 54.840 -0.156 0.000 0.845 70 L CB 1.066 42.998 42.059 -0.213 0.000 1.143 70 L HN 0.432 nan 8.230 nan 0.000 0.452 71 V N 6.925 126.746 119.914 -0.154 0.000 2.444 71 V HA 0.424 4.544 4.120 -0.001 0.000 0.294 71 V C -0.178 175.814 176.094 -0.170 0.000 1.022 71 V CA -0.579 61.623 62.300 -0.165 0.000 0.850 71 V CB 1.543 33.295 31.823 -0.119 0.000 0.992 71 V HN 0.523 nan 8.190 nan 0.000 0.426 72 I N 5.967 126.407 120.570 -0.217 0.000 2.337 72 I HA 0.451 4.621 4.170 -0.001 0.000 0.285 72 I C -0.218 175.830 176.117 -0.114 0.000 1.041 72 I CA -0.330 60.856 61.300 -0.190 0.000 1.199 72 I CB 1.193 38.999 38.000 -0.323 0.000 1.370 72 I HN 0.380 nan 8.210 nan 0.000 0.470 73 V N 5.857 125.748 119.914 -0.038 0.000 2.656 73 V HA 1.030 5.149 4.120 -0.001 0.000 0.307 73 V C -0.123 176.027 176.094 0.092 0.000 1.051 73 V CA 0.164 62.471 62.300 0.012 0.000 0.893 73 V CB 1.707 33.556 31.823 0.044 0.000 0.999 73 V HN 0.972 nan 8.190 nan 0.000 0.426 74 G N 5.525 114.339 108.800 0.022 0.000 2.313 74 G HA2 0.391 4.351 3.960 -0.001 0.000 0.296 74 G HA3 0.391 4.351 3.960 -0.001 0.000 0.296 74 G C -3.565 171.183 174.900 -0.252 0.000 1.356 74 G CA -0.713 44.315 45.100 -0.120 0.000 0.833 74 G HN 0.630 nan 8.290 nan 0.000 0.552 75 P HA 0.167 nan 4.420 nan 0.000 0.269 75 P C 1.276 178.464 177.300 -0.186 0.000 1.217 75 P CA -0.080 62.859 63.100 -0.268 0.000 0.783 75 P CB 0.915 32.454 31.700 -0.267 0.000 0.898 76 C N 1.529 120.753 119.300 -0.127 0.000 2.425 76 C HA -0.020 4.440 4.460 -0.001 0.000 0.277 76 C C 0.893 175.875 174.990 -0.013 0.000 1.280 76 C CA 1.682 60.645 59.018 -0.092 0.000 1.744 76 C CB -1.493 26.234 27.740 -0.021 0.000 1.989 76 C HN 0.738 nan 8.230 nan 0.000 0.491 77 S N -0.418 115.323 115.700 0.068 0.000 2.570 77 S HA 0.668 5.138 4.470 -0.001 0.000 0.270 77 S C -1.295 173.416 174.600 0.185 0.000 1.149 77 S CA -0.777 57.535 58.200 0.187 0.000 0.837 77 S CB 1.018 64.400 63.200 0.303 0.000 1.124 77 S HN 0.173 nan 8.310 nan 0.000 0.465 78 I N 3.076 123.770 120.570 0.207 0.000 2.339 78 I HA 0.405 4.575 4.170 -0.001 0.000 0.290 78 I C 0.540 176.818 176.117 0.268 0.000 0.994 78 I CA -0.337 61.041 61.300 0.130 0.000 1.191 78 I CB 0.879 38.945 38.000 0.110 0.000 1.343 78 I HN 1.174 nan 8.210 nan 0.000 0.458 79 H N 1.978 121.156 119.070 0.181 0.000 3.622 79 H HA 0.322 4.877 4.556 -0.001 0.000 0.259 79 H C -0.422 174.947 175.328 0.068 0.000 1.145 79 H CA -0.355 55.814 56.048 0.202 0.000 1.178 79 H CB 0.586 30.358 29.762 0.016 0.000 1.542 79 H HN 0.370 nan 8.280 nan 0.000 0.586 80 D N 0.812 120.890 120.400 -0.536 0.000 2.542 80 D HA 0.135 4.774 4.640 -0.001 0.000 0.252 80 D C 0.470 176.669 176.300 -0.168 0.000 1.222 80 D CA -0.564 53.237 54.000 -0.333 0.000 0.895 80 D CB 1.553 42.041 40.800 -0.520 0.000 1.207 80 D HN 0.132 nan 8.370 nan 0.000 0.558 81 L N 3.430 124.623 121.223 -0.049 0.000 2.093 81 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 81 L C 1.966 178.840 176.870 0.006 0.000 1.085 81 L CA 1.559 56.395 54.840 -0.007 0.000 0.755 81 L CB -0.273 41.798 42.059 0.020 0.000 0.904 81 L HN 0.437 nan 8.230 nan 0.000 0.435 82 E N -0.450 119.765 120.200 0.025 0.000 2.028 82 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 82 E C 2.339 178.985 176.600 0.077 0.000 0.988 82 E CA 1.286 57.724 56.400 0.064 0.000 0.799 82 E CB -0.640 29.123 29.700 0.104 0.000 0.755 82 E HN 0.398 nan 8.360 nan 0.000 0.447 83 A N 1.232 124.081 122.820 0.048 0.000 1.948 83 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 83 A C 2.380 179.918 177.584 -0.076 0.000 1.177 83 A CA 2.177 54.150 52.037 -0.106 0.000 0.636 83 A CB -0.998 17.712 19.000 -0.482 0.000 0.815 83 A HN 0.289 nan 8.150 nan 0.000 0.449 84 A N -1.386 121.390 122.820 -0.073 0.000 1.930 84 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 84 A C 2.138 179.748 177.584 0.044 0.000 1.175 84 A CA 2.033 54.054 52.037 -0.027 0.000 0.627 84 A CB -0.435 18.550 19.000 -0.025 0.000 0.815 84 A HN 0.525 nan 8.150 nan 0.000 0.443 85 Q N -0.053 119.767 119.800 0.034 0.000 2.123 85 Q HA -0.148 4.191 4.340 -0.001 0.000 0.199 85 Q C 1.930 177.940 176.000 0.016 0.000 0.966 85 Q CA 2.030 57.852 55.803 0.032 0.000 0.845 85 Q CB -0.289 28.465 28.738 0.027 0.000 0.907 85 Q HN 0.795 nan 8.270 nan 0.000 0.439 86 E N -1.439 118.778 120.200 0.027 0.000 2.110 86 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 86 E C 1.712 178.257 176.600 -0.091 0.000 0.988 86 E CA 1.125 57.519 56.400 -0.010 0.000 0.804 86 E CB -0.350 29.389 29.700 0.066 0.000 0.745 86 E HN 0.541 nan 8.360 nan 0.000 0.458 87 Y N 0.555 120.755 120.300 -0.167 0.000 2.200 87 Y HA -0.070 4.480 4.550 -0.000 0.000 0.290 87 Y C 2.119 177.888 175.900 -0.219 0.000 1.137 87 Y CA 1.553 59.510 58.100 -0.237 0.000 1.163 87 Y CB -0.523 37.852 38.460 -0.141 0.000 0.988 87 Y HN 0.167 nan 8.280 nan 0.000 0.518 88 A N 0.399 123.262 122.820 0.071 0.000 1.908 88 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 88 A C 2.137 179.658 177.584 -0.104 0.000 1.181 88 A CA 1.793 53.844 52.037 0.023 0.000 0.627 88 A CB -1.025 18.003 19.000 0.046 0.000 0.818 88 A HN 0.464 nan 8.150 nan 0.000 0.445 89 L N -0.322 120.823 121.223 -0.130 0.000 2.046 89 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 89 L C 2.676 179.408 176.870 -0.229 0.000 1.077 89 L CA 1.908 56.662 54.840 -0.142 0.000 0.747 89 L CB -1.425 40.563 42.059 -0.118 0.000 0.896 89 L HN 0.461 nan 8.230 nan 0.000 0.432 90 R N -0.685 119.556 120.500 -0.430 0.000 2.073 90 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 90 R C 2.121 178.149 176.300 -0.453 0.000 1.134 90 R CA 1.035 56.751 56.100 -0.640 0.000 0.952 90 R CB -0.611 28.833 30.300 -1.426 0.000 0.850 90 R HN 0.172 nan 8.270 nan 0.000 0.433 91 L N 1.651 122.589 121.223 -0.475 0.000 2.141 91 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 91 L C 2.174 179.045 176.870 0.001 0.000 1.094 91 L CA 1.798 56.603 54.840 -0.058 0.000 0.763 91 L CB -0.389 41.639 42.059 -0.052 0.000 0.908 91 L HN -0.085 nan 8.230 nan 0.000 0.437 92 K N 0.565 120.932 120.400 -0.055 0.000 2.057 92 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 92 K C 2.010 178.604 176.600 -0.011 0.000 1.050 92 K CA 2.048 58.321 56.287 -0.024 0.000 0.935 92 K CB -0.208 32.270 32.500 -0.035 0.000 0.715 92 K HN 0.504 nan 8.250 nan 0.000 0.439 93 K N 0.557 120.943 120.400 -0.024 0.000 2.057 93 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 93 K C 2.146 178.764 176.600 0.031 0.000 1.050 93 K CA 1.613 57.898 56.287 -0.003 0.000 0.935 93 K CB -0.882 31.609 32.500 -0.016 0.000 0.715 93 K HN 0.180 nan 8.250 nan 0.000 0.439 94 L N 0.970 122.237 121.223 0.074 0.000 2.046 94 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 94 L C 2.565 179.466 176.870 0.052 0.000 1.077 94 L CA 1.803 56.702 54.840 0.098 0.000 0.747 94 L CB -0.497 41.683 42.059 0.200 0.000 0.896 94 L HN 0.563 nan 8.230 nan 0.000 0.432 95 S N -0.194 115.534 115.700 0.046 0.000 2.370 95 S HA -0.252 4.218 4.470 -0.001 0.000 0.226 95 S C 1.501 176.108 174.600 0.011 0.000 1.033 95 S CA 1.962 60.176 58.200 0.023 0.000 1.011 95 S CB -0.282 62.929 63.200 0.018 0.000 0.852 95 S HN 0.490 nan 8.310 nan 0.000 0.457 96 D N 0.892 121.298 120.400 0.010 0.000 2.149 96 D HA -0.086 4.553 4.640 -0.001 0.000 0.198 96 D C 2.002 178.305 176.300 0.005 0.000 0.990 96 D CA 1.218 55.221 54.000 0.004 0.000 0.839 96 D CB -0.312 40.489 40.800 0.003 0.000 0.948 96 D HN 0.626 nan 8.370 nan 0.000 0.460 97 E N -0.166 120.039 120.200 0.010 0.000 2.046 97 E HA -0.060 4.289 4.350 -0.001 0.000 0.190 97 E C 1.572 178.173 176.600 0.002 0.000 0.982 97 E CA 0.522 56.926 56.400 0.007 0.000 0.800 97 E CB 0.062 29.770 29.700 0.013 0.000 0.756 97 E HN 0.251 nan 8.360 nan 0.000 0.449 98 L N 1.603 122.827 121.223 0.001 0.000 2.612 98 L HA 0.060 4.399 4.340 -0.001 0.000 0.230 98 L C 2.086 178.951 176.870 -0.009 0.000 1.140 98 L CA 0.061 54.897 54.840 -0.006 0.000 0.896 98 L CB -0.295 41.758 42.059 -0.010 0.000 1.065 98 L HN 0.094 nan 8.230 nan 0.000 0.447 99 K N 0.591 120.987 120.400 -0.006 0.000 2.286 99 K HA -0.129 4.191 4.320 -0.001 0.000 0.203 99 K C 1.784 178.377 176.600 -0.012 0.000 1.045 99 K CA 1.498 57.779 56.287 -0.009 0.000 0.935 99 K CB -0.460 32.036 32.500 -0.007 0.000 0.737 99 K HN 0.266 nan 8.250 nan 0.000 0.460 100 G N 1.098 109.892 108.800 -0.010 0.000 2.511 100 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.217 100 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.217 100 G C 0.799 175.691 174.900 -0.013 0.000 1.133 100 G CA 0.644 45.738 45.100 -0.010 0.000 0.792 100 G HN 0.367 nan 8.290 nan 0.000 0.539 101 D N -0.814 119.577 120.400 -0.015 0.000 2.457 101 D HA 0.197 4.837 4.640 -0.001 0.000 0.254 101 D C 0.668 176.953 176.300 -0.025 0.000 1.097 101 D CA 0.088 54.077 54.000 -0.018 0.000 0.870 101 D CB 1.014 41.805 40.800 -0.016 0.000 1.253 101 D HN 0.204 nan 8.370 nan 0.000 0.500 102 L N 0.353 121.560 121.223 -0.026 0.000 2.381 102 L HA 0.426 4.766 4.340 -0.001 0.000 0.268 102 L C -0.257 176.592 176.870 -0.035 0.000 0.997 102 L CA -0.667 54.152 54.840 -0.035 0.000 0.818 102 L CB 2.662 44.700 42.059 -0.035 0.000 1.310 102 L HN -0.256 nan 8.230 nan 0.000 0.416 103 S N 3.097 118.768 115.700 -0.048 0.000 2.528 103 S HA 0.566 5.035 4.470 -0.001 0.000 0.303 103 S C -0.468 174.099 174.600 -0.056 0.000 1.123 103 S CA -0.475 57.697 58.200 -0.047 0.000 1.138 103 S CB -0.072 63.095 63.200 -0.054 0.000 0.984 103 S HN 0.391 nan 8.310 nan 0.000 0.474 104 I N 5.634 126.181 120.570 -0.038 0.000 2.342 104 I HA 0.422 4.592 4.170 -0.001 0.000 0.291 104 I C -0.250 175.852 176.117 -0.026 0.000 1.010 104 I CA -0.370 60.911 61.300 -0.033 0.000 1.308 104 I CB 1.170 39.166 38.000 -0.006 0.000 1.400 104 I HN 0.462 nan 8.210 nan 0.000 0.488 105 I N 6.753 127.301 120.570 -0.038 0.000 2.436 105 I HA 0.336 4.505 4.170 -0.001 0.000 0.289 105 I C -0.115 176.006 176.117 0.007 0.000 1.010 105 I CA -0.611 60.675 61.300 -0.024 0.000 1.098 105 I CB 1.952 39.927 38.000 -0.043 0.000 1.266 105 I HN 0.581 nan 8.210 nan 0.000 0.434 106 M N 6.021 125.640 119.600 0.031 0.000 2.217 106 M HA 0.311 4.791 4.480 -0.001 0.000 0.354 106 M C -0.108 176.239 176.300 0.078 0.000 1.225 106 M CA -0.123 55.224 55.300 0.079 0.000 1.137 106 M CB 0.551 33.210 32.600 0.099 0.000 1.576 106 M HN 0.488 nan 8.290 nan 0.000 0.461 107 R N 3.749 124.305 120.500 0.093 0.000 2.288 107 R HA 0.321 4.661 4.340 -0.001 0.000 0.330 107 R C -0.681 175.728 176.300 0.182 0.000 1.069 107 R CA -0.025 56.177 56.100 0.169 0.000 0.941 107 R CB 0.343 30.611 30.300 -0.053 0.000 0.998 107 R HN 0.733 nan 8.270 nan 0.000 0.452 108 A N 4.985 127.973 122.820 0.281 0.000 3.105 108 A HA 0.237 4.556 4.320 -0.001 0.000 0.336 108 A C -1.215 176.598 177.584 0.381 0.000 1.042 108 A CA -0.566 51.605 52.037 0.223 0.000 0.851 108 A CB 0.262 19.260 19.000 -0.003 0.000 1.068 108 A HN 0.573 nan 8.150 nan 0.000 0.477 109 Y N 1.019 121.381 120.300 0.103 0.000 2.393 109 Y HA 0.321 4.871 4.550 -0.000 0.000 0.338 109 Y C 1.036 176.981 175.900 0.074 0.000 1.029 109 Y CA -0.438 57.721 58.100 0.099 0.000 1.239 109 Y CB 0.981 39.482 38.460 0.069 0.000 1.170 109 Y HN 0.521 nan 8.280 nan 0.000 0.515 110 L N 1.807 123.086 121.223 0.094 0.000 2.638 110 L HA 0.273 4.613 4.340 -0.001 0.000 0.232 110 L C -0.068 176.723 176.870 -0.131 0.000 1.099 110 L CA 0.294 55.117 54.840 -0.029 0.000 0.883 110 L CB 0.219 42.220 42.059 -0.096 0.000 1.136 110 L HN 0.473 nan 8.230 nan 0.000 0.492 111 E N 1.064 121.209 120.200 -0.091 0.000 2.234 111 E HA 0.444 4.794 4.350 -0.001 0.000 0.266 111 E C -0.984 175.586 176.600 -0.050 0.000 0.877 111 E CA -0.815 55.514 56.400 -0.118 0.000 0.758 111 E CB 2.030 31.671 29.700 -0.098 0.000 1.170 111 E HN -0.148 nan 8.360 nan 0.000 0.415 112 K N 3.004 123.352 120.400 -0.086 0.000 2.413 112 K HA 0.376 4.696 4.320 -0.001 0.000 0.257 112 K C -2.586 174.007 176.600 -0.012 0.000 0.946 112 K CA -2.403 53.878 56.287 -0.011 0.000 0.823 112 K CB 1.797 34.297 32.500 -0.000 0.000 1.109 112 K HN 0.376 nan 8.250 nan 0.000 0.427 113 P HA 0.266 nan 4.420 nan 0.000 0.282 113 P C -0.459 176.853 177.300 0.020 0.000 1.274 113 P CA -0.573 62.528 63.100 0.000 0.000 0.770 113 P CB 0.832 32.522 31.700 -0.017 0.000 0.867 114 R N 2.000 122.514 120.500 0.023 0.000 2.573 114 R HA 0.353 4.693 4.340 -0.001 0.000 0.272 114 R C 1.588 177.907 176.300 0.032 0.000 1.009 114 R CA -0.724 55.400 56.100 0.039 0.000 1.059 114 R CB -0.695 29.635 30.300 0.049 0.000 1.112 114 R HN 0.375 nan 8.270 nan 0.000 0.517 115 T N -0.087 114.490 114.554 0.038 0.000 2.867 115 T HA -0.106 4.244 4.350 -0.001 0.000 0.268 115 T C 1.072 175.788 174.700 0.028 0.000 1.057 115 T CA 2.129 64.248 62.100 0.032 0.000 1.136 115 T CB 0.146 69.036 68.868 0.037 0.000 0.874 115 T HN 0.815 nan 8.240 nan 0.000 0.466 116 T N -1.087 113.487 114.554 0.033 0.000 3.384 116 T HA 0.426 4.776 4.350 -0.001 0.000 0.151 116 T C 0.148 174.871 174.700 0.038 0.000 0.896 116 T CA 0.121 62.240 62.100 0.031 0.000 0.896 116 T CB 0.008 68.894 68.868 0.030 0.000 1.319 116 T HN 0.207 nan 8.240 nan 0.000 0.293 117 V N -0.474 119.469 119.914 0.048 0.000 3.001 117 V HA 0.988 5.108 4.120 -0.001 0.000 0.314 117 V C 0.005 176.149 176.094 0.082 0.000 1.099 117 V CA -0.084 62.255 62.300 0.064 0.000 0.989 117 V CB 0.938 32.800 31.823 0.065 0.000 1.040 117 V HN 1.612 nan 8.190 nan 0.000 0.434 118 G N 0.240 109.106 108.800 0.109 0.000 2.321 118 G HA2 0.299 4.259 3.960 -0.001 0.000 0.298 118 G HA3 0.299 4.259 3.960 -0.001 0.000 0.298 118 G C -1.932 173.087 174.900 0.197 0.000 1.385 118 G CA -0.479 44.707 45.100 0.143 0.000 0.856 118 G HN 1.597 nan 8.290 nan 0.000 0.584 119 W N 1.618 122.928 121.300 0.016 0.000 2.417 119 W HA 0.447 5.106 4.660 -0.000 0.000 0.332 119 W C 1.158 177.694 176.519 0.027 0.000 1.413 119 W CA 0.180 57.525 57.345 -0.000 0.000 1.299 119 W CB 0.653 30.093 29.460 -0.034 0.000 1.304 119 W HN 0.492 nan 8.180 nan 0.000 0.565 120 K N 4.791 124.979 120.400 -0.354 0.000 2.404 120 K HA 0.369 4.689 4.320 -0.001 0.000 0.194 120 K C 0.795 176.977 176.600 -0.697 0.000 1.023 120 K CA 0.577 56.644 56.287 -0.366 0.000 1.094 120 K CB 0.180 32.577 32.500 -0.171 0.000 0.841 120 K HN 0.700 nan 8.250 nan 0.000 0.523 121 G N 0.484 108.313 108.800 -1.619 0.000 2.331 121 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.402 121 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.402 121 G C -0.291 173.915 174.900 -1.156 0.000 1.275 121 G CA -0.732 43.397 45.100 -1.619 0.000 1.003 121 G HN -0.010 nan 8.290 nan 0.000 0.500 122 L N 0.418 121.372 121.223 -0.448 0.000 2.093 122 L HA 0.269 4.609 4.340 -0.001 0.000 0.208 122 L C 2.697 179.517 176.870 -0.083 0.000 1.085 122 L CA 2.065 56.889 54.840 -0.026 0.000 0.755 122 L CB -0.578 41.511 42.059 0.050 0.000 0.904 122 L HN 0.616 nan 8.230 nan 0.000 0.435 123 I N -0.738 119.730 120.570 -0.170 0.000 2.141 123 I HA -0.290 3.880 4.170 -0.001 0.000 0.236 123 I C 2.352 178.404 176.117 -0.110 0.000 1.071 123 I CA 1.591 62.798 61.300 -0.155 0.000 1.345 123 I CB -0.615 37.273 38.000 -0.188 0.000 1.066 123 I HN 0.392 nan 8.210 nan 0.000 0.406 124 N N 0.272 118.894 118.700 -0.130 0.000 2.094 124 N HA -0.216 4.524 4.740 -0.001 0.000 0.191 124 N C 0.175 175.703 175.510 0.031 0.000 1.023 124 N CA 1.602 54.634 53.050 -0.031 0.000 0.857 124 N CB 0.165 38.620 38.487 -0.054 0.000 1.013 124 N HN 0.255 nan 8.380 nan 0.000 0.426 125 D N -1.272 119.100 120.400 -0.046 0.000 2.668 125 D HA 0.198 4.837 4.640 -0.001 0.000 0.247 125 D C -1.959 174.480 176.300 0.231 0.000 1.268 125 D CA -1.378 52.632 54.000 0.017 0.000 0.842 125 D CB 1.099 41.826 40.800 -0.121 0.000 1.399 125 D HN 0.043 nan 8.370 nan 0.000 0.530 126 P HA -0.123 nan 4.420 nan 0.000 0.216 126 P C 0.495 177.883 177.300 0.146 0.000 1.150 126 P CA 1.015 64.216 63.100 0.170 0.000 0.843 126 P CB 0.472 32.216 31.700 0.074 0.000 0.787 127 D N -0.157 120.284 120.400 0.068 0.000 2.349 127 D HA -0.007 4.632 4.640 -0.001 0.000 0.224 127 D C 1.155 177.426 176.300 -0.049 0.000 1.029 127 D CA 0.592 54.596 54.000 0.008 0.000 0.879 127 D CB -0.252 40.540 40.800 -0.013 0.000 0.906 127 D HN 0.098 nan 8.370 nan 0.000 0.528 128 V N -0.127 119.779 119.914 -0.013 0.000 4.253 128 V HA -0.330 3.790 4.120 -0.001 0.000 0.233 128 V C 0.186 176.152 176.094 -0.213 0.000 0.511 128 V CA 1.781 63.961 62.300 -0.200 0.000 0.872 128 V CB -3.131 28.320 31.823 -0.619 0.000 0.899 128 V HN 0.591 nan 8.190 nan 0.000 1.196 129 N N -0.579 118.029 118.700 -0.153 0.000 2.351 129 N HA 0.235 4.974 4.740 -0.001 0.000 0.254 129 N C 0.287 175.706 175.510 -0.151 0.000 1.241 129 N CA -0.166 52.805 53.050 -0.133 0.000 0.883 129 N CB 0.263 38.697 38.487 -0.088 0.000 1.202 129 N HN 0.575 nan 8.380 nan 0.000 0.512 130 N N 1.032 119.552 118.700 -0.299 0.000 2.727 130 N HA -0.140 4.600 4.740 -0.001 0.000 0.251 130 N C 0.371 175.730 175.510 -0.252 0.000 1.040 130 N CA 1.500 54.259 53.050 -0.485 0.000 0.712 130 N CB -1.333 37.117 38.487 -0.061 0.000 0.912 130 N HN 0.733 nan 8.380 nan 0.000 0.545 131 T N -4.519 109.864 114.554 -0.286 0.000 2.969 131 T HA 0.207 4.557 4.350 -0.001 0.000 0.250 131 T C 0.665 175.505 174.700 0.234 0.000 1.021 131 T CA 0.109 62.238 62.100 0.049 0.000 1.003 131 T CB -0.109 68.766 68.868 0.012 0.000 1.040 131 T HN 0.203 nan 8.240 nan 0.000 0.492 132 F N 2.082 122.059 119.950 0.044 0.000 2.943 132 F HA -0.132 4.394 4.527 -0.000 0.000 0.258 132 F C 0.332 176.137 175.800 0.010 0.000 0.995 132 F CA -0.178 57.838 58.000 0.026 0.000 0.896 132 F CB -2.529 36.478 39.000 0.012 0.000 0.821 132 F HN 0.283 nan 8.300 nan 0.000 0.828 133 N N 2.014 120.785 118.700 0.118 0.000 2.739 133 N HA 0.219 4.959 4.740 -0.001 0.000 0.266 133 N C 1.145 176.679 175.510 0.041 0.000 1.168 133 N CA 0.058 53.151 53.050 0.072 0.000 1.055 133 N CB 0.019 38.532 38.487 0.043 0.000 1.393 133 N HN 0.575 nan 8.380 nan 0.000 0.514 134 I N 1.103 121.698 120.570 0.042 0.000 2.361 134 I HA -0.252 3.918 4.170 -0.001 0.000 0.251 134 I C 1.824 177.900 176.117 -0.068 0.000 1.133 134 I CA 0.567 61.857 61.300 -0.016 0.000 1.413 134 I CB -0.056 37.935 38.000 -0.014 0.000 1.073 134 I HN 0.435 nan 8.210 nan 0.000 0.424 135 N N 1.029 119.705 118.700 -0.039 0.000 2.166 135 N HA -0.217 4.523 4.740 -0.001 0.000 0.186 135 N C 1.843 177.321 175.510 -0.053 0.000 1.019 135 N CA 1.221 54.240 53.050 -0.051 0.000 0.856 135 N CB -0.132 38.350 38.487 -0.008 0.000 0.993 135 N HN 0.414 nan 8.380 nan 0.000 0.426 136 K N 0.634 121.016 120.400 -0.029 0.000 2.116 136 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 136 K C 1.994 178.569 176.600 -0.041 0.000 1.052 136 K CA 1.046 57.320 56.287 -0.022 0.000 0.952 136 K CB -0.177 32.323 32.500 -0.000 0.000 0.729 136 K HN 0.061 nan 8.250 nan 0.000 0.446 137 G N 1.379 110.148 108.800 -0.053 0.000 2.422 137 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 137 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 137 G C 1.444 176.261 174.900 -0.137 0.000 1.146 137 G CA 0.586 45.642 45.100 -0.074 0.000 0.769 137 G HN 0.202 nan 8.290 nan 0.000 0.547 138 L N -0.201 120.910 121.223 -0.187 0.000 2.093 138 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 138 L C 3.156 179.921 176.870 -0.175 0.000 1.085 138 L CA 0.961 55.640 54.840 -0.268 0.000 0.755 138 L CB -0.345 41.448 42.059 -0.443 0.000 0.904 138 L HN 0.285 nan 8.230 nan 0.000 0.435 139 Q N -0.692 119.044 119.800 -0.106 0.000 2.079 139 Q HA -0.153 4.187 4.340 -0.001 0.000 0.200 139 Q C 2.421 178.385 176.000 -0.059 0.000 0.974 139 Q CA 1.750 57.519 55.803 -0.057 0.000 0.840 139 Q CB -0.113 28.609 28.738 -0.027 0.000 0.898 139 Q HN 0.414 nan 8.270 nan 0.000 0.430 140 S N 1.017 116.680 115.700 -0.061 0.000 2.368 140 S HA -0.170 4.300 4.470 -0.001 0.000 0.225 140 S C 2.106 176.656 174.600 -0.083 0.000 1.030 140 S CA 1.065 59.238 58.200 -0.044 0.000 0.999 140 S CB -0.323 62.864 63.200 -0.022 0.000 0.844 140 S HN 0.496 nan 8.310 nan 0.000 0.459 141 A N 1.739 124.457 122.820 -0.170 0.000 1.877 141 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 141 A C 2.111 179.442 177.584 -0.421 0.000 1.186 141 A CA 1.617 53.448 52.037 -0.344 0.000 0.620 141 A CB -0.531 18.191 19.000 -0.462 0.000 0.822 141 A HN 0.424 nan 8.150 nan 0.000 0.443 142 R N -1.129 119.213 120.500 -0.263 0.000 2.075 142 R HA -0.174 4.165 4.340 -0.001 0.000 0.232 142 R C 2.420 178.720 176.300 -0.000 0.000 1.126 142 R CA 1.707 57.727 56.100 -0.133 0.000 0.963 142 R CB -0.243 30.030 30.300 -0.045 0.000 0.858 142 R HN 0.515 nan 8.270 nan 0.000 0.435 143 Q N 0.815 120.612 119.800 -0.005 0.000 2.061 143 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 143 Q C 1.952 177.997 176.000 0.074 0.000 0.984 143 Q CA 1.717 57.541 55.803 0.034 0.000 0.846 143 Q CB -0.439 28.310 28.738 0.018 0.000 0.902 143 Q HN 0.370 nan 8.270 nan 0.000 0.421 144 L N -0.585 120.686 121.223 0.079 0.000 1.989 144 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 144 L C 1.928 178.976 176.870 0.296 0.000 1.071 144 L CA 1.772 56.707 54.840 0.158 0.000 0.749 144 L CB -0.717 41.441 42.059 0.164 0.000 0.890 144 L HN 0.212 nan 8.230 nan 0.000 0.431 145 F N -0.827 119.126 119.950 0.006 0.000 2.161 145 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 145 F C 2.503 178.307 175.800 0.006 0.000 1.089 145 F CA 1.284 59.285 58.000 0.003 0.000 1.282 145 F CB -1.342 37.656 39.000 -0.004 0.000 1.010 145 F HN -0.061 nan 8.300 nan 0.000 0.485 146 V N 0.192 120.232 119.914 0.209 0.000 2.307 146 V HA -0.293 3.826 4.120 -0.001 0.000 0.245 146 V C 1.986 178.128 176.094 0.080 0.000 1.045 146 V CA 1.988 64.356 62.300 0.114 0.000 1.024 146 V CB -0.821 31.053 31.823 0.086 0.000 0.651 146 V HN 0.360 nan 8.190 nan 0.000 0.449 147 N N 0.196 118.946 118.700 0.083 0.000 2.043 147 N HA -0.183 4.557 4.740 -0.001 0.000 0.193 147 N C 1.865 177.403 175.510 0.046 0.000 1.037 147 N CA 1.522 54.606 53.050 0.058 0.000 0.851 147 N CB -0.254 38.269 38.487 0.059 0.000 1.027 147 N HN 0.346 nan 8.380 nan 0.000 0.422 148 L N 0.558 121.814 121.223 0.055 0.000 1.970 148 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 148 L C 2.838 179.710 176.870 0.003 0.000 1.071 148 L CA 1.692 56.547 54.840 0.025 0.000 0.751 148 L CB -1.384 40.682 42.059 0.011 0.000 0.889 148 L HN 0.425 nan 8.230 nan 0.000 0.432 149 T N -3.362 111.188 114.554 -0.006 0.000 2.962 149 T HA -0.171 4.179 4.350 -0.001 0.000 0.270 149 T C 1.565 176.266 174.700 0.002 0.000 1.088 149 T CA 1.426 63.517 62.100 -0.015 0.000 1.127 149 T CB -0.573 68.282 68.868 -0.022 0.000 0.883 149 T HN 0.222 nan 8.240 nan 0.000 0.493 150 N N 2.102 120.811 118.700 0.015 0.000 2.289 150 N HA -0.025 4.715 4.740 -0.001 0.000 0.184 150 N C 1.543 177.058 175.510 0.008 0.000 1.016 150 N CA 1.118 54.178 53.050 0.015 0.000 0.872 150 N CB -0.600 37.900 38.487 0.022 0.000 0.973 150 N HN 0.821 nan 8.380 nan 0.000 0.433 151 I N -4.184 116.389 120.570 0.004 0.000 3.810 151 I HA 0.429 4.598 4.170 -0.001 0.000 0.322 151 I C 0.938 177.053 176.117 -0.005 0.000 1.288 151 I CA 0.250 61.549 61.300 -0.001 0.000 1.143 151 I CB -0.338 37.659 38.000 -0.005 0.000 1.012 151 I HN 0.070 nan 8.210 nan 0.000 0.423 152 G N 2.016 110.814 108.800 -0.004 0.000 2.136 152 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.242 152 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.242 152 G C -0.344 174.551 174.900 -0.009 0.000 0.989 152 G CA 0.219 45.315 45.100 -0.006 0.000 0.682 152 G HN 0.439 nan 8.290 nan 0.000 0.522 153 L N 1.482 122.698 121.223 -0.012 0.000 2.276 153 L HA 0.701 5.041 4.340 -0.001 0.000 0.286 153 L C -2.107 174.745 176.870 -0.030 0.000 1.024 153 L CA -2.400 52.433 54.840 -0.013 0.000 0.826 153 L CB 1.231 43.288 42.059 -0.003 0.000 1.211 153 L HN -0.124 nan 8.230 nan 0.000 0.422 154 P HA 0.250 nan 4.420 nan 0.000 0.269 154 P C -0.877 176.377 177.300 -0.076 0.000 1.215 154 P CA 0.086 63.153 63.100 -0.056 0.000 0.780 154 P CB 0.593 32.272 31.700 -0.036 0.000 0.898 155 I N -1.551 118.933 120.570 -0.143 0.000 3.042 155 I HA 0.944 5.114 4.170 -0.001 0.000 0.310 155 I C -0.361 175.649 176.117 -0.178 0.000 1.117 155 I CA -1.083 60.105 61.300 -0.187 0.000 1.003 155 I CB 2.559 40.326 38.000 -0.389 0.000 1.228 155 I HN 0.370 nan 8.210 nan 0.000 0.443 156 G N 0.888 109.647 108.800 -0.068 0.000 2.660 156 G HA2 0.649 4.608 3.960 -0.001 0.000 0.294 156 G HA3 0.649 4.608 3.960 -0.001 0.000 0.294 156 G C -1.835 173.052 174.900 -0.022 0.000 1.369 156 G CA -0.607 44.533 45.100 0.068 0.000 0.912 156 G HN 0.780 nan 8.290 nan 0.000 0.479 157 S N -0.872 114.672 115.700 -0.260 0.000 2.570 157 S HA 0.472 4.942 4.470 -0.001 0.000 0.270 157 S C -1.273 172.852 174.600 -0.790 0.000 1.149 157 S CA -0.646 57.163 58.200 -0.652 0.000 0.837 157 S CB 1.935 65.013 63.200 -0.203 0.000 1.124 157 S HN 0.686 nan 8.310 nan 0.000 0.465 158 E N 2.779 122.306 120.200 -1.122 0.000 2.290 158 E HA 0.164 4.514 4.350 -0.001 0.000 0.277 158 E C -0.401 176.028 176.600 -0.285 0.000 1.035 158 E CA -0.364 55.722 56.400 -0.522 0.000 0.873 158 E CB 0.425 29.967 29.700 -0.263 0.000 1.029 158 E HN 0.525 nan 8.360 nan 0.000 0.419 159 M N 6.642 126.121 119.600 -0.202 0.000 2.775 159 M HA 0.038 4.517 4.480 -0.001 0.000 0.313 159 M C 0.498 176.800 176.300 0.004 0.000 1.429 159 M CA 0.064 55.312 55.300 -0.087 0.000 1.494 159 M CB -0.028 32.527 32.600 -0.075 0.000 1.274 159 M HN 0.590 nan 8.290 nan 0.000 0.491 160 L N 1.345 122.570 121.223 0.002 0.000 2.200 160 L HA 0.275 4.614 4.340 -0.001 0.000 0.200 160 L C 0.766 177.728 176.870 0.153 0.000 1.072 160 L CA 1.458 56.353 54.840 0.092 0.000 0.787 160 L CB -0.014 42.049 42.059 0.007 0.000 0.957 160 L HN 0.448 nan 8.230 nan 0.000 0.459 161 D N -0.811 119.606 120.400 0.029 0.000 2.302 161 D HA 0.062 4.701 4.640 -0.001 0.000 0.248 161 D C 0.751 177.018 176.300 -0.056 0.000 1.094 161 D CA 0.719 54.715 54.000 -0.007 0.000 0.897 161 D CB 1.845 42.634 40.800 -0.019 0.000 1.200 161 D HN 0.347 nan 8.370 nan 0.000 0.429 162 T N 0.552 115.045 114.554 -0.102 0.000 3.081 162 T HA 0.138 4.488 4.350 -0.001 0.000 0.250 162 T C 1.895 176.572 174.700 -0.037 0.000 1.100 162 T CA 0.130 62.149 62.100 -0.135 0.000 1.038 162 T CB 0.088 68.829 68.868 -0.212 0.000 0.962 162 T HN 0.416 nan 8.240 nan 0.000 0.516 163 I N 1.758 122.334 120.570 0.009 0.000 2.947 163 I HA -0.001 4.169 4.170 -0.001 0.000 0.263 163 I C 2.800 179.012 176.117 0.158 0.000 1.130 163 I CA 0.775 62.119 61.300 0.074 0.000 1.448 163 I CB -0.184 37.874 38.000 0.097 0.000 1.222 163 I HN 0.310 nan 8.210 nan 0.000 0.453 164 S N 1.681 117.458 115.700 0.128 0.000 2.420 164 S HA -0.095 4.374 4.470 -0.001 0.000 0.237 164 S C -0.556 174.156 174.600 0.187 0.000 1.023 164 S CA 0.958 59.254 58.200 0.159 0.000 0.991 164 S CB -1.856 61.334 63.200 -0.018 0.000 0.792 164 S HN 0.224 nan 8.310 nan 0.000 0.488 165 P HA -0.062 nan 4.420 nan 0.000 0.219 165 P C 1.652 179.019 177.300 0.112 0.000 1.146 165 P CA 1.058 64.226 63.100 0.113 0.000 0.808 165 P CB -0.142 31.607 31.700 0.081 0.000 0.779 166 Q N -1.784 118.057 119.800 0.070 0.000 2.234 166 Q HA -0.164 4.176 4.340 -0.001 0.000 0.206 166 Q C 1.622 177.561 176.000 -0.101 0.000 0.980 166 Q CA 1.556 57.323 55.803 -0.061 0.000 0.869 166 Q CB -0.677 27.947 28.738 -0.190 0.000 0.912 166 Q HN 0.487 nan 8.270 nan 0.000 0.436 167 Y N -0.924 119.364 120.300 -0.020 0.000 2.517 167 Y HA 0.046 4.595 4.550 -0.000 0.000 0.281 167 Y C 1.786 177.671 175.900 -0.024 0.000 1.125 167 Y CA 0.508 58.589 58.100 -0.032 0.000 1.283 167 Y CB 0.430 38.855 38.460 -0.060 0.000 1.042 167 Y HN -0.018 nan 8.280 nan 0.000 0.547 168 L N -2.460 118.858 121.223 0.159 0.000 2.948 168 L HA 0.361 4.700 4.340 -0.001 0.000 0.259 168 L C 2.218 179.216 176.870 0.213 0.000 1.136 168 L CA 0.454 55.389 54.840 0.159 0.000 0.959 168 L CB -0.280 41.826 42.059 0.078 0.000 1.370 168 L HN -0.039 nan 8.230 nan 0.000 0.552 169 A N 1.574 124.507 122.820 0.188 0.000 1.958 169 A HA -0.289 4.031 4.320 -0.001 0.000 0.221 169 A C 1.938 179.639 177.584 0.196 0.000 1.178 169 A CA 2.311 54.495 52.037 0.244 0.000 0.642 169 A CB -0.645 18.508 19.000 0.256 0.000 0.816 169 A HN 0.637 nan 8.150 nan 0.000 0.453 170 D N -0.112 120.371 120.400 0.139 0.000 2.309 170 D HA -0.115 4.525 4.640 -0.001 0.000 0.212 170 D C 1.389 177.740 176.300 0.085 0.000 0.968 170 D CA 1.039 55.102 54.000 0.106 0.000 0.882 170 D CB -0.365 40.480 40.800 0.075 0.000 0.918 170 D HN 0.537 nan 8.370 nan 0.000 0.503 171 L N 0.165 121.445 121.223 0.095 0.000 2.693 171 L HA 0.197 4.537 4.340 -0.001 0.000 0.235 171 L C 0.291 177.107 176.870 -0.090 0.000 1.127 171 L CA -0.223 54.647 54.840 0.049 0.000 0.914 171 L CB 1.049 43.201 42.059 0.155 0.000 1.193 171 L HN -0.196 nan 8.230 nan 0.000 0.502 172 V N -0.530 119.290 119.914 -0.156 0.000 2.509 172 V HA 0.183 4.303 4.120 -0.001 0.000 0.284 172 V C 0.951 176.728 176.094 -0.528 0.000 1.047 172 V CA 0.122 62.160 62.300 -0.436 0.000 0.952 172 V CB 1.695 33.140 31.823 -0.629 0.000 0.988 172 V HN 0.102 nan 8.190 nan 0.000 0.469 173 S N 3.088 118.547 115.700 -0.401 0.000 2.497 173 S HA 0.312 4.782 4.470 -0.001 0.000 0.218 173 S C -0.139 174.394 174.600 -0.112 0.000 1.023 173 S CA 0.124 58.207 58.200 -0.195 0.000 0.913 173 S CB 0.191 63.355 63.200 -0.061 0.000 0.800 173 S HN 0.653 nan 8.310 nan 0.000 0.505 174 F N 0.621 120.330 119.950 -0.401 0.000 2.596 174 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 174 F C -0.602 175.063 175.800 -0.225 0.000 1.116 174 F CA -0.609 57.299 58.000 -0.154 0.000 0.957 174 F CB 1.126 40.130 39.000 0.005 0.000 1.250 174 F HN -0.048 nan 8.300 nan 0.000 0.444 175 G N 3.156 111.313 108.800 -1.073 0.000 2.566 175 G HA2 0.721 4.680 3.960 -0.001 0.000 0.311 175 G HA3 0.721 4.680 3.960 -0.001 0.000 0.311 175 G C -1.911 172.211 174.900 -1.296 0.000 1.322 175 G CA -0.662 43.934 45.100 -0.839 0.000 0.969 175 G HN 0.990 nan 8.290 nan 0.000 0.490 176 A N 2.275 124.572 122.820 -0.871 0.000 2.337 176 A HA 0.760 5.080 4.320 -0.001 0.000 0.329 176 A C -0.573 176.796 177.584 -0.360 0.000 1.146 176 A CA -0.623 51.124 52.037 -0.484 0.000 0.800 176 A CB 1.027 20.042 19.000 0.026 0.000 1.220 176 A HN 0.544 nan 8.150 nan 0.000 0.472 177 I N 2.750 123.075 120.570 -0.408 0.000 2.330 177 I HA 0.309 4.479 4.170 -0.001 0.000 0.289 177 I C 1.170 177.186 176.117 -0.168 0.000 1.001 177 I CA -0.185 60.913 61.300 -0.337 0.000 1.193 177 I CB 0.491 38.154 38.000 -0.560 0.000 1.345 177 I HN 0.791 nan 8.210 nan 0.000 0.461 178 G N 4.087 112.805 108.800 -0.136 0.000 2.690 178 G HA2 0.254 4.214 3.960 -0.001 0.000 0.239 178 G HA3 0.254 4.214 3.960 -0.001 0.000 0.239 178 G C 1.001 175.860 174.900 -0.069 0.000 1.233 178 G CA 0.226 45.272 45.100 -0.090 0.000 0.847 178 G HN 0.779 nan 8.290 nan 0.000 0.588 179 A N 0.643 123.433 122.820 -0.051 0.000 1.972 179 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 179 A C 2.370 179.935 177.584 -0.032 0.000 1.169 179 A CA 1.392 53.417 52.037 -0.020 0.000 0.635 179 A CB -0.196 18.796 19.000 -0.014 0.000 0.810 179 A HN 0.661 nan 8.150 nan 0.000 0.446 180 R N -0.710 119.755 120.500 -0.058 0.000 2.299 180 R HA 0.007 4.347 4.340 -0.001 0.000 0.197 180 R C 1.187 177.422 176.300 -0.109 0.000 0.971 180 R CA 1.313 57.376 56.100 -0.063 0.000 1.030 180 R CB -0.043 30.225 30.300 -0.053 0.000 0.932 180 R HN 0.679 nan 8.270 nan 0.000 0.477 181 T N -5.150 109.301 114.554 -0.171 0.000 3.043 181 T HA 0.102 4.452 4.350 -0.001 0.000 0.272 181 T C 1.519 176.125 174.700 -0.157 0.000 0.990 181 T CA -0.159 61.752 62.100 -0.315 0.000 0.897 181 T CB 0.565 68.935 68.868 -0.829 0.000 1.111 181 T HN -0.161 nan 8.240 nan 0.000 0.529 182 T N 2.454 116.999 114.554 -0.014 0.000 2.849 182 T HA -0.059 4.290 4.350 -0.001 0.000 0.270 182 T C 1.648 176.382 174.700 0.057 0.000 1.066 182 T CA 1.393 63.586 62.100 0.155 0.000 1.130 182 T CB -0.213 68.756 68.868 0.168 0.000 0.864 182 T HN 0.517 nan 8.240 nan 0.000 0.481 183 E N 0.704 120.905 120.200 0.003 0.000 2.371 183 E HA 0.055 4.405 4.350 -0.001 0.000 0.194 183 E C 0.853 177.451 176.600 -0.003 0.000 1.012 183 E CA -0.161 56.231 56.400 -0.013 0.000 0.860 183 E CB 0.168 29.860 29.700 -0.014 0.000 0.811 183 E HN 0.221 nan 8.360 nan 0.000 0.502 184 S N 0.778 116.488 115.700 0.016 0.000 2.498 184 S HA -0.060 4.410 4.470 -0.001 0.000 0.281 184 S C 0.901 175.534 174.600 0.054 0.000 1.265 184 S CA -0.144 58.091 58.200 0.059 0.000 1.071 184 S CB 1.206 64.500 63.200 0.157 0.000 0.894 184 S HN 0.241 nan 8.310 nan 0.000 0.491 185 Q N 4.231 124.030 119.800 -0.003 0.000 2.170 185 Q HA -0.082 4.258 4.340 -0.001 0.000 0.203 185 Q C 1.605 177.521 176.000 -0.141 0.000 0.976 185 Q CA 1.580 57.343 55.803 -0.067 0.000 0.858 185 Q CB -0.158 28.545 28.738 -0.058 0.000 0.907 185 Q HN 0.922 nan 8.270 nan 0.000 0.433 186 L N -0.653 120.502 121.223 -0.113 0.000 2.083 186 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 186 L C 1.894 178.555 176.870 -0.348 0.000 1.083 186 L CA 1.366 56.047 54.840 -0.265 0.000 0.752 186 L CB -0.509 41.415 42.059 -0.224 0.000 0.899 186 L HN 0.368 nan 8.230 nan 0.000 0.433 187 H N -0.726 118.257 119.070 -0.145 0.000 2.512 187 H HA 0.033 4.589 4.556 -0.000 0.000 0.279 187 H C 2.314 177.619 175.328 -0.038 0.000 0.999 187 H CA 0.633 56.623 56.048 -0.096 0.000 1.283 187 H CB 0.134 29.878 29.762 -0.028 0.000 1.421 187 H HN 0.150 nan 8.280 nan 0.000 0.554 188 R N 0.496 121.027 120.500 0.051 0.000 2.090 188 R HA -0.063 4.277 4.340 -0.001 0.000 0.228 188 R C 1.750 177.923 176.300 -0.211 0.000 1.110 188 R CA 1.209 57.320 56.100 0.019 0.000 0.973 188 R CB 0.035 30.279 30.300 -0.093 0.000 0.869 188 R HN 0.491 nan 8.270 nan 0.000 0.440 189 E N 0.849 120.772 120.200 -0.463 0.000 2.072 189 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 189 E C 1.961 178.289 176.600 -0.455 0.000 0.985 189 E CA 0.900 56.889 56.400 -0.684 0.000 0.801 189 E CB -0.121 28.949 29.700 -1.050 0.000 0.750 189 E HN 0.098 nan 8.360 nan 0.000 0.452 190 L N 1.270 122.227 121.223 -0.443 0.000 1.989 190 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 190 L C 2.294 179.093 176.870 -0.117 0.000 1.071 190 L CA 2.199 56.886 54.840 -0.255 0.000 0.749 190 L CB -0.622 41.274 42.059 -0.273 0.000 0.890 190 L HN 0.056 nan 8.230 nan 0.000 0.431 191 A N -0.757 122.009 122.820 -0.089 0.000 1.940 191 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 191 A C 2.448 180.016 177.584 -0.026 0.000 1.176 191 A CA 2.062 54.054 52.037 -0.076 0.000 0.631 191 A CB -1.265 17.754 19.000 0.032 0.000 0.814 191 A HN 0.713 nan 8.150 nan 0.000 0.446 192 S N -1.014 114.721 115.700 0.059 0.000 2.469 192 S HA 0.089 4.559 4.470 -0.001 0.000 0.238 192 S C 1.471 176.115 174.600 0.074 0.000 0.998 192 S CA 1.257 59.532 58.200 0.125 0.000 0.957 192 S CB -0.474 62.928 63.200 0.337 0.000 0.764 192 S HN 0.771 nan 8.310 nan 0.000 0.514 193 G N 0.238 109.062 108.800 0.040 0.000 3.324 193 G HA2 0.449 4.409 3.960 -0.001 0.000 0.251 193 G HA3 0.449 4.409 3.960 -0.001 0.000 0.251 193 G C 0.073 174.908 174.900 -0.109 0.000 1.072 193 G CA -0.513 44.592 45.100 0.008 0.000 0.787 193 G HN 0.428 nan 8.290 nan 0.000 0.537 194 L N 1.290 122.369 121.223 -0.240 0.000 2.326 194 L HA 0.266 4.606 4.340 -0.001 0.000 0.278 194 L C 0.642 177.188 176.870 -0.541 0.000 1.092 194 L CA -0.412 54.105 54.840 -0.538 0.000 0.810 194 L CB 1.801 43.307 42.059 -0.921 0.000 1.153 194 L HN -0.062 nan 8.230 nan 0.000 0.439 195 S N 3.593 119.012 115.700 -0.469 0.000 2.815 195 S HA 0.297 4.767 4.470 -0.001 0.000 0.254 195 S C -0.539 174.064 174.600 0.005 0.000 1.197 195 S CA -0.260 57.849 58.200 -0.152 0.000 1.216 195 S CB -0.896 62.311 63.200 0.012 0.000 0.871 195 S HN 0.451 nan 8.310 nan 0.000 0.473 196 F N -2.452 117.539 119.950 0.068 0.000 2.773 196 F HA 0.627 5.154 4.527 -0.000 0.000 0.314 196 F C -3.557 172.310 175.800 0.113 0.000 1.160 196 F CA -3.161 54.890 58.000 0.086 0.000 0.920 196 F CB -0.054 38.974 39.000 0.048 0.000 1.323 196 F HN -0.299 nan 8.300 nan 0.000 0.457 197 P HA 0.338 nan 4.420 nan 0.000 0.268 197 P C -1.068 176.434 177.300 0.337 0.000 1.205 197 P CA -0.153 63.215 63.100 0.447 0.000 0.771 197 P CB 1.146 33.170 31.700 0.541 0.000 0.858 198 V N 2.962 122.929 119.914 0.088 0.000 2.588 198 V HA 0.662 4.782 4.120 -0.001 0.000 0.304 198 V C 0.541 176.241 176.094 -0.657 0.000 1.042 198 V CA -0.525 61.589 62.300 -0.309 0.000 0.877 198 V CB 2.008 33.608 31.823 -0.372 0.000 0.996 198 V HN 0.688 nan 8.190 nan 0.000 0.425 199 G N 3.064 111.393 108.800 -0.784 0.000 2.370 199 G HA2 0.648 4.608 3.960 -0.001 0.000 0.317 199 G HA3 0.648 4.608 3.960 -0.001 0.000 0.317 199 G C -1.153 173.454 174.900 -0.487 0.000 1.162 199 G CA -0.315 44.225 45.100 -0.933 0.000 0.922 199 G HN 0.420 nan 8.290 nan 0.000 0.454 200 F N 2.828 122.628 119.950 -0.251 0.000 2.391 200 F HA 0.345 4.872 4.527 -0.001 0.000 0.359 200 F C 0.953 176.730 175.800 -0.038 0.000 1.122 200 F CA -0.832 57.102 58.000 -0.111 0.000 1.120 200 F CB 1.557 40.506 39.000 -0.085 0.000 1.142 200 F HN 0.034 nan 8.300 nan 0.000 0.483 201 K N 3.806 124.278 120.400 0.121 0.000 2.355 201 K HA 0.036 4.356 4.320 -0.001 0.000 0.270 201 K C 0.316 176.982 176.600 0.109 0.000 1.003 201 K CA -0.195 56.153 56.287 0.100 0.000 0.957 201 K CB 0.381 32.906 32.500 0.041 0.000 0.939 201 K HN 0.757 nan 8.250 nan 0.000 0.482 202 N N -0.207 118.552 118.700 0.098 0.000 2.399 202 N HA 0.053 4.793 4.740 -0.001 0.000 0.250 202 N C 0.421 175.964 175.510 0.055 0.000 1.272 202 N CA -0.438 52.658 53.050 0.077 0.000 0.928 202 N CB 0.372 38.905 38.487 0.077 0.000 1.158 202 N HN 0.425 nan 8.380 nan 0.000 0.463 203 G N -0.837 107.987 108.800 0.040 0.000 2.630 203 G HA2 0.029 3.989 3.960 -0.001 0.000 0.236 203 G HA3 0.029 3.989 3.960 -0.001 0.000 0.236 203 G C 1.306 176.223 174.900 0.030 0.000 1.248 203 G CA 0.097 45.214 45.100 0.027 0.000 0.844 203 G HN 0.749 nan 8.290 nan 0.000 0.588 204 T N -1.516 113.052 114.554 0.022 0.000 2.977 204 T HA -0.155 4.195 4.350 -0.001 0.000 0.271 204 T C 1.517 176.235 174.700 0.031 0.000 1.105 204 T CA 1.498 63.615 62.100 0.027 0.000 1.116 204 T CB -0.091 68.790 68.868 0.020 0.000 0.878 204 T HN 0.599 nan 8.240 nan 0.000 0.509 205 D N 1.145 121.560 120.400 0.025 0.000 2.349 205 D HA 0.167 4.807 4.640 -0.001 0.000 0.224 205 D C 1.657 177.974 176.300 0.027 0.000 1.029 205 D CA 0.611 54.625 54.000 0.023 0.000 0.879 205 D CB -0.821 39.989 40.800 0.017 0.000 0.906 205 D HN 0.597 nan 8.370 nan 0.000 0.528 206 G N 0.120 108.940 108.800 0.034 0.000 2.176 206 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.253 206 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.253 206 G C 0.381 175.301 174.900 0.034 0.000 0.979 206 G CA 0.538 45.661 45.100 0.038 0.000 0.641 206 G HN 0.834 nan 8.290 nan 0.000 0.530 207 T N -1.071 113.501 114.554 0.029 0.000 2.859 207 T HA 0.653 5.003 4.350 -0.001 0.000 0.281 207 T C 0.903 175.622 174.700 0.031 0.000 1.005 207 T CA -0.276 61.840 62.100 0.026 0.000 1.025 207 T CB 1.675 70.553 68.868 0.017 0.000 0.977 207 T HN 1.023 nan 8.240 nan 0.000 0.458 208 L N 0.600 121.843 121.223 0.033 0.000 2.741 208 L HA 0.516 4.856 4.340 -0.001 0.000 0.237 208 L C 0.988 177.871 176.870 0.022 0.000 1.178 208 L CA -0.408 54.455 54.840 0.038 0.000 0.973 208 L CB -2.335 39.758 42.059 0.056 0.000 1.255 208 L HN 0.530 nan 8.230 nan 0.000 0.498 209 N N 1.331 120.038 118.700 0.011 0.000 2.120 209 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 209 N C 2.042 177.541 175.510 -0.019 0.000 1.024 209 N CA 1.777 54.826 53.050 -0.001 0.000 0.852 209 N CB -0.341 38.146 38.487 -0.000 0.000 1.003 209 N HN 0.487 nan 8.380 nan 0.000 0.424 210 V N -1.680 118.224 119.914 -0.018 0.000 2.515 210 V HA -0.003 4.117 4.120 -0.001 0.000 0.250 210 V C 2.060 178.105 176.094 -0.081 0.000 1.058 210 V CA 1.643 63.919 62.300 -0.041 0.000 1.064 210 V CB -1.153 30.656 31.823 -0.023 0.000 0.675 210 V HN 0.248 nan 8.190 nan 0.000 0.461 211 A N 0.234 123.030 122.820 -0.040 0.000 1.930 211 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 211 A C 2.359 179.877 177.584 -0.111 0.000 1.175 211 A CA 1.890 53.898 52.037 -0.047 0.000 0.627 211 A CB -0.723 18.317 19.000 0.066 0.000 0.815 211 A HN 0.432 nan 8.150 nan 0.000 0.443 212 V N 0.631 120.512 119.914 -0.056 0.000 2.358 212 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 212 V C 2.129 178.166 176.094 -0.095 0.000 1.047 212 V CA 2.250 64.522 62.300 -0.047 0.000 1.035 212 V CB -0.728 31.088 31.823 -0.011 0.000 0.658 212 V HN 0.494 nan 8.190 nan 0.000 0.452 213 D N 0.553 120.892 120.400 -0.102 0.000 2.117 213 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 213 D C 2.242 178.425 176.300 -0.195 0.000 0.987 213 D CA 1.639 55.576 54.000 -0.104 0.000 0.829 213 D CB -0.404 40.349 40.800 -0.078 0.000 0.961 213 D HN 0.427 nan 8.370 nan 0.000 0.460 214 A N 0.504 123.110 122.820 -0.357 0.000 1.883 214 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 214 A C 2.549 179.662 177.584 -0.786 0.000 1.186 214 A CA 1.520 53.120 52.037 -0.728 0.000 0.624 214 A CB -1.026 17.199 19.000 -1.292 0.000 0.822 214 A HN 0.365 nan 8.150 nan 0.000 0.444 215 C N -1.591 117.367 119.300 -0.570 0.000 2.425 215 C HA -0.072 4.388 4.460 -0.001 0.000 0.277 215 C C 2.857 177.774 174.990 -0.122 0.000 1.280 215 C CA 1.316 60.189 59.018 -0.242 0.000 1.744 215 C CB -1.122 26.585 27.740 -0.055 0.000 1.989 215 C HN 0.706 nan 8.230 nan 0.000 0.491 216 Q N 1.039 120.772 119.800 -0.112 0.000 2.050 216 Q HA -0.044 4.296 4.340 -0.001 0.000 0.202 216 Q C 2.361 178.366 176.000 0.009 0.000 0.980 216 Q CA 2.164 57.936 55.803 -0.052 0.000 0.840 216 Q CB -0.503 28.228 28.738 -0.011 0.000 0.898 216 Q HN 0.641 nan 8.270 nan 0.000 0.424 217 A N 0.063 122.905 122.820 0.037 0.000 1.877 217 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 217 A C 2.232 179.991 177.584 0.291 0.000 1.186 217 A CA 1.842 53.996 52.037 0.196 0.000 0.620 217 A CB -1.142 17.902 19.000 0.074 0.000 0.822 217 A HN 0.435 nan 8.150 nan 0.000 0.443 218 A N -0.307 122.577 122.820 0.107 0.000 2.019 218 A HA 0.183 4.503 4.320 -0.001 0.000 0.219 218 A C 2.305 179.968 177.584 0.131 0.000 1.164 218 A CA 1.822 53.959 52.037 0.167 0.000 0.644 218 A CB -0.779 18.347 19.000 0.210 0.000 0.805 218 A HN 1.093 nan 8.150 nan 0.000 0.449 219 A N -1.267 121.558 122.820 0.008 0.000 2.168 219 A HA 0.063 4.383 4.320 -0.001 0.000 0.215 219 A C 1.040 178.518 177.584 -0.177 0.000 1.152 219 A CA 0.270 52.241 52.037 -0.110 0.000 0.716 219 A CB -0.428 18.450 19.000 -0.204 0.000 0.794 219 A HN 0.599 nan 8.150 nan 0.000 0.465 220 H N -0.487 118.596 119.070 0.022 0.000 2.495 220 H HA 0.373 4.928 4.556 -0.000 0.000 0.350 220 H C 0.223 175.449 175.328 -0.170 0.000 1.202 220 H CA -0.108 55.878 56.048 -0.103 0.000 1.322 220 H CB 1.234 30.875 29.762 -0.200 0.000 1.544 220 H HN 0.233 nan 8.280 nan 0.000 0.565 221 S N 1.205 116.884 115.700 -0.035 0.000 2.580 221 S HA 0.162 4.632 4.470 -0.001 0.000 0.274 221 S C -0.560 173.911 174.600 -0.216 0.000 1.329 221 S CA -0.358 57.812 58.200 -0.051 0.000 1.036 221 S CB 0.131 63.332 63.200 0.001 0.000 0.919 221 S HN 0.528 nan 8.310 nan 0.000 0.515 222 H N 2.105 121.261 119.070 0.142 0.000 2.895 222 H HA 0.391 4.947 4.556 -0.001 0.000 0.373 222 H C -0.871 174.506 175.328 0.081 0.000 1.174 222 H CA -0.588 55.612 56.048 0.253 0.000 1.144 222 H CB 1.561 31.546 29.762 0.372 0.000 1.793 222 H HN 0.724 nan 8.280 nan 0.000 0.551 223 H N 2.582 121.807 119.070 0.258 0.000 2.547 223 H HA 0.324 4.880 4.556 -0.001 0.000 0.342 223 H C -0.774 174.650 175.328 0.160 0.000 1.048 223 H CA -0.464 55.602 56.048 0.029 0.000 1.204 223 H CB 1.496 31.266 29.762 0.013 0.000 1.493 223 H HN 0.465 nan 8.280 nan 0.000 0.511 224 F N -0.471 119.532 119.950 0.089 0.000 2.770 224 F HA 0.415 4.941 4.527 -0.000 0.000 0.313 224 F C -1.512 174.298 175.800 0.015 0.000 1.154 224 F CA -1.340 56.689 58.000 0.049 0.000 0.923 224 F CB 1.002 40.015 39.000 0.023 0.000 1.301 224 F HN 0.207 nan 8.300 nan 0.000 0.449 225 M N 1.784 121.525 119.600 0.235 0.000 2.211 225 M HA 0.636 5.116 4.480 -0.001 0.000 0.356 225 M C 0.179 176.605 176.300 0.212 0.000 1.216 225 M CA 0.143 55.518 55.300 0.125 0.000 1.134 225 M CB 1.073 33.726 32.600 0.088 0.000 1.564 225 M HN 0.961 nan 8.290 nan 0.000 0.463 226 G N 1.487 110.350 108.800 0.105 0.000 2.692 226 G HA2 0.568 4.528 3.960 -0.001 0.000 0.291 226 G HA3 0.568 4.528 3.960 -0.001 0.000 0.291 226 G C -1.570 173.352 174.900 0.037 0.000 1.423 226 G CA -0.679 44.493 45.100 0.120 0.000 0.843 226 G HN 0.500 nan 8.290 nan 0.000 0.486 227 V N 1.405 121.336 119.914 0.028 0.000 2.530 227 V HA 0.465 4.585 4.120 -0.001 0.000 0.282 227 V C 1.241 177.307 176.094 -0.047 0.000 1.048 227 V CA 0.103 62.400 62.300 -0.005 0.000 0.997 227 V CB 0.814 32.640 31.823 0.004 0.000 0.987 227 V HN 1.069 nan 8.190 nan 0.000 0.477 228 T N 2.404 116.918 114.554 -0.066 0.000 2.849 228 T HA 0.312 4.662 4.350 -0.001 0.000 0.276 228 T C 1.025 175.592 174.700 -0.221 0.000 0.971 228 T CA -0.758 61.265 62.100 -0.129 0.000 0.949 228 T CB 0.800 69.609 68.868 -0.098 0.000 1.093 228 T HN 0.451 nan 8.240 nan 0.000 0.545 229 K N 0.072 120.258 120.400 -0.357 0.000 2.360 229 K HA -0.092 4.228 4.320 -0.001 0.000 0.201 229 K C 1.575 177.943 176.600 -0.387 0.000 1.046 229 K CA 1.052 57.085 56.287 -0.423 0.000 0.945 229 K CB -0.372 31.845 32.500 -0.473 0.000 0.750 229 K HN 0.620 nan 8.250 nan 0.000 0.464 230 H N -0.654 118.358 119.070 -0.098 0.000 2.539 230 H HA 0.124 4.680 4.556 -0.000 0.000 0.269 230 H C 1.153 176.442 175.328 -0.065 0.000 0.980 230 H CA 0.685 56.690 56.048 -0.072 0.000 1.152 230 H CB 0.382 30.113 29.762 -0.051 0.000 1.407 230 H HN 0.358 nan 8.280 nan 0.000 0.564 231 G N 0.954 109.746 108.800 -0.013 0.000 2.147 231 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 231 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 231 G C -0.014 174.896 174.900 0.017 0.000 1.005 231 G CA 0.474 45.572 45.100 -0.003 0.000 0.713 231 G HN 0.268 nan 8.290 nan 0.000 0.515 232 V N -0.217 119.712 119.914 0.024 0.000 2.769 232 V HA 0.881 5.001 4.120 -0.001 0.000 0.312 232 V C 0.688 176.786 176.094 0.007 0.000 1.061 232 V CA -0.635 61.676 62.300 0.018 0.000 0.931 232 V CB 1.871 33.713 31.823 0.032 0.000 1.010 232 V HN 1.167 nan 8.190 nan 0.000 0.433 233 A N 2.301 125.122 122.820 0.001 0.000 2.363 233 A HA 0.898 5.218 4.320 -0.001 0.000 0.270 233 A C 0.165 177.748 177.584 -0.003 0.000 1.121 233 A CA 0.370 52.407 52.037 0.001 0.000 0.800 233 A CB 0.566 19.567 19.000 0.003 0.000 1.052 233 A HN 1.655 nan 8.150 nan 0.000 0.493 234 A N 1.704 124.517 122.820 -0.012 0.000 2.583 234 A HA 0.716 5.035 4.320 -0.001 0.000 0.289 234 A C -0.843 176.712 177.584 -0.049 0.000 1.151 234 A CA -0.616 51.406 52.037 -0.026 0.000 0.695 234 A CB 0.617 19.600 19.000 -0.029 0.000 1.290 234 A HN 0.738 nan 8.150 nan 0.000 0.419 235 I N 1.890 122.422 120.570 -0.064 0.000 2.312 235 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 235 I C -0.092 175.906 176.117 -0.197 0.000 1.031 235 I CA 0.067 61.307 61.300 -0.099 0.000 1.293 235 I CB 1.369 39.341 38.000 -0.047 0.000 1.403 235 I HN 0.559 nan 8.210 nan 0.000 0.484 236 T N 4.023 118.347 114.554 -0.384 0.000 2.875 236 T HA 0.359 4.709 4.350 -0.001 0.000 0.284 236 T C 0.065 174.363 174.700 -0.669 0.000 0.995 236 T CA -0.493 61.276 62.100 -0.551 0.000 1.060 236 T CB 1.247 69.628 68.868 -0.813 0.000 0.967 236 T HN 0.464 nan 8.240 nan 0.000 0.476 237 T N 2.977 117.225 114.554 -0.509 0.000 2.833 237 T HA 0.514 4.864 4.350 -0.001 0.000 0.297 237 T C 0.506 174.989 174.700 -0.360 0.000 1.015 237 T CA -0.847 60.897 62.100 -0.594 0.000 0.963 237 T CB 0.968 69.515 68.868 -0.535 0.000 0.955 237 T HN 0.802 nan 8.240 nan 0.000 0.449 238 T N -0.220 114.181 114.554 -0.256 0.000 2.881 238 T HA 0.438 4.788 4.350 -0.001 0.000 0.278 238 T C 1.048 175.717 174.700 -0.052 0.000 0.982 238 T CA -0.889 61.169 62.100 -0.070 0.000 0.989 238 T CB 1.354 70.294 68.868 0.121 0.000 1.058 238 T HN 0.611 nan 8.240 nan 0.000 0.529 239 K N -0.193 120.194 120.400 -0.022 0.000 2.353 239 K HA 0.491 4.811 4.320 -0.001 0.000 0.195 239 K C 0.797 177.397 176.600 -0.001 0.000 1.031 239 K CA -0.008 56.267 56.287 -0.020 0.000 1.079 239 K CB -0.200 32.283 32.500 -0.028 0.000 0.857 239 K HN 1.254 nan 8.250 nan 0.000 0.535 240 G N 1.263 110.081 108.800 0.031 0.000 2.788 240 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.686 240 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.686 240 G C -1.823 173.073 174.900 -0.007 0.000 1.147 240 G CA -0.626 44.495 45.100 0.036 0.000 0.755 240 G HN 0.288 nan 8.290 nan 0.000 0.634 241 N N 1.063 119.765 118.700 0.003 0.000 2.476 241 N HA 0.324 5.064 4.740 -0.001 0.000 0.257 241 N C 1.214 176.697 175.510 -0.045 0.000 0.970 241 N CA -0.283 52.751 53.050 -0.027 0.000 0.938 241 N CB 1.267 39.758 38.487 0.007 0.000 1.144 241 N HN 0.730 nan 8.380 nan 0.000 0.500 242 E N 2.702 122.805 120.200 -0.161 0.000 2.476 242 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 242 E C -0.488 176.057 176.600 -0.092 0.000 1.064 242 E CA 0.457 56.757 56.400 -0.167 0.000 0.866 242 E CB -0.391 29.161 29.700 -0.247 0.000 0.952 242 E HN 0.645 nan 8.360 nan 0.000 0.492 243 H N -0.060 119.078 119.070 0.113 0.000 2.507 243 H HA 0.311 4.867 4.556 -0.000 0.000 0.281 243 H C -0.549 174.941 175.328 0.270 0.000 1.160 243 H CA -0.823 55.336 56.048 0.185 0.000 0.981 243 H CB 0.173 30.037 29.762 0.170 0.000 1.665 243 H HN 0.105 nan 8.280 nan 0.000 0.554 244 C N 1.477 120.975 119.300 0.330 0.000 2.366 244 C HA 0.568 5.028 4.460 -0.001 0.000 0.345 244 C C -0.138 175.076 174.990 0.374 0.000 1.209 244 C CA -0.679 58.508 59.018 0.282 0.000 2.050 244 C CB -0.487 27.439 27.740 0.311 0.000 2.359 244 C HN 0.589 nan 8.230 nan 0.000 0.527 245 F N -0.436 119.682 119.950 0.279 0.000 2.685 245 F HA 0.804 5.331 4.527 -0.000 0.000 0.315 245 F C -0.977 174.975 175.800 0.252 0.000 1.126 245 F CA -1.308 56.825 58.000 0.221 0.000 0.950 245 F CB 0.330 39.438 39.000 0.180 0.000 1.360 245 F HN 0.236 nan 8.300 nan 0.000 0.469 246 V N 2.489 122.636 119.914 0.388 0.000 2.567 246 V HA 0.441 4.561 4.120 -0.001 0.000 0.289 246 V C -0.023 176.272 176.094 0.335 0.000 1.049 246 V CA -0.600 61.864 62.300 0.274 0.000 0.969 246 V CB 1.474 33.414 31.823 0.196 0.000 0.995 246 V HN 0.614 nan 8.190 nan 0.000 0.471 247 I N 5.045 125.762 120.570 0.245 0.000 2.389 247 I HA 0.314 4.484 4.170 -0.001 0.000 0.288 247 I C -1.002 175.226 176.117 0.184 0.000 0.999 247 I CA -0.791 60.655 61.300 0.244 0.000 1.129 247 I CB 1.735 39.870 38.000 0.226 0.000 1.288 247 I HN 0.290 nan 8.210 nan 0.000 0.444 248 L N 7.401 128.733 121.223 0.182 0.000 2.278 248 L HA 0.268 4.607 4.340 -0.001 0.000 0.287 248 L C 0.705 177.683 176.870 0.180 0.000 1.072 248 L CA 0.022 54.960 54.840 0.164 0.000 0.819 248 L CB 0.280 42.439 42.059 0.165 0.000 1.176 248 L HN 0.639 nan 8.230 nan 0.000 0.435 249 R N 1.390 121.986 120.500 0.161 0.000 2.642 249 R HA 0.596 4.936 4.340 -0.001 0.000 0.435 249 R C 0.497 176.898 176.300 0.169 0.000 1.046 249 R CA -0.093 56.116 56.100 0.182 0.000 1.103 249 R CB -0.176 30.218 30.300 0.157 0.000 1.425 249 R HN 0.592 nan 8.270 nan 0.000 0.586 250 G N -0.664 108.226 108.800 0.149 0.000 2.752 250 G HA2 0.203 4.162 3.960 -0.001 0.000 0.234 250 G HA3 0.203 4.162 3.960 -0.001 0.000 0.234 250 G C 0.134 175.090 174.900 0.093 0.000 1.367 250 G CA -0.147 45.026 45.100 0.122 0.000 0.879 250 G HN 1.098 nan 8.290 nan 0.000 0.563 251 G N -2.209 106.637 108.800 0.076 0.000 2.321 251 G HA2 0.647 4.607 3.960 -0.001 0.000 0.296 251 G HA3 0.647 4.607 3.960 -0.001 0.000 0.296 251 G C 0.591 175.519 174.900 0.047 0.000 1.287 251 G CA 0.482 45.618 45.100 0.060 0.000 0.846 251 G HN 1.333 nan 8.290 nan 0.000 0.508 252 K N 0.136 120.558 120.400 0.038 0.000 2.147 252 K HA -0.088 4.232 4.320 -0.001 0.000 0.205 252 K C 2.127 178.741 176.600 0.023 0.000 1.049 252 K CA 1.567 57.872 56.287 0.030 0.000 0.936 252 K CB -0.144 32.371 32.500 0.025 0.000 0.722 252 K HN 0.463 nan 8.250 nan 0.000 0.446 253 K N 1.372 121.785 120.400 0.021 0.000 2.211 253 K HA -0.084 4.236 4.320 -0.001 0.000 0.204 253 K C 0.559 177.165 176.600 0.009 0.000 1.047 253 K CA 1.289 57.584 56.287 0.013 0.000 0.935 253 K CB 0.006 32.513 32.500 0.012 0.000 0.728 253 K HN 0.342 nan 8.250 nan 0.000 0.452 254 G N -1.252 107.558 108.800 0.017 0.000 2.351 254 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.353 254 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.353 254 G C -1.202 173.708 174.900 0.016 0.000 1.358 254 G CA -0.502 44.604 45.100 0.010 0.000 0.995 254 G HN 0.000 nan 8.290 nan 0.000 0.611 255 T N 0.745 115.302 114.554 0.005 0.000 2.930 255 T HA 0.420 4.769 4.350 -0.001 0.000 0.306 255 T C 0.859 175.504 174.700 -0.091 0.000 1.045 255 T CA 0.837 62.945 62.100 0.013 0.000 1.134 255 T CB 0.070 68.952 68.868 0.022 0.000 0.961 255 T HN 1.140 nan 8.240 nan 0.000 0.545 256 N N 2.088 120.770 118.700 -0.030 0.000 2.622 256 N HA 0.099 4.838 4.740 -0.001 0.000 0.304 256 N C -0.272 175.234 175.510 -0.005 0.000 1.844 256 N CA -0.618 52.395 53.050 -0.062 0.000 0.886 256 N CB -0.382 38.116 38.487 0.018 0.000 1.366 256 N HN 0.712 nan 8.380 nan 0.000 0.491 257 Y N -1.658 118.669 120.300 0.045 0.000 2.444 257 Y HA 0.397 4.947 4.550 -0.001 0.000 0.249 257 Y C -0.234 175.680 175.900 0.025 0.000 1.134 257 Y CA -1.190 56.940 58.100 0.049 0.000 1.261 257 Y CB -0.325 38.161 38.460 0.043 0.000 1.143 257 Y HN 0.015 nan 8.280 nan 0.000 0.523 258 D N 0.966 121.183 120.400 -0.306 0.000 2.377 258 D HA 0.324 4.963 4.640 -0.001 0.000 0.245 258 D C 1.600 177.878 176.300 -0.037 0.000 1.196 258 D CA 0.136 54.057 54.000 -0.132 0.000 0.962 258 D CB 1.116 41.771 40.800 -0.242 0.000 1.127 258 D HN 0.180 nan 8.370 nan 0.000 0.471 259 A N 0.587 123.402 122.820 -0.008 0.000 1.917 259 A HA -0.290 4.030 4.320 -0.001 0.000 0.219 259 A C 2.001 179.580 177.584 -0.008 0.000 1.182 259 A CA 2.142 54.181 52.037 0.004 0.000 0.633 259 A CB -0.923 18.081 19.000 0.007 0.000 0.819 259 A HN 0.714 nan 8.150 nan 0.000 0.448 260 K N -0.407 119.977 120.400 -0.027 0.000 2.097 260 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 260 K C 2.159 178.746 176.600 -0.023 0.000 1.049 260 K CA 1.562 57.834 56.287 -0.025 0.000 0.933 260 K CB -0.177 32.301 32.500 -0.036 0.000 0.717 260 K HN 0.432 nan 8.250 nan 0.000 0.442 261 S N 0.339 116.016 115.700 -0.039 0.000 2.383 261 S HA -0.089 4.380 4.470 -0.001 0.000 0.227 261 S C 1.889 176.494 174.600 0.008 0.000 1.026 261 S CA 1.131 59.316 58.200 -0.025 0.000 0.981 261 S CB -0.040 63.127 63.200 -0.055 0.000 0.818 261 S HN 0.124 nan 8.310 nan 0.000 0.472 262 V N 1.958 121.883 119.914 0.018 0.000 2.358 262 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 262 V C 2.608 178.721 176.094 0.031 0.000 1.047 262 V CA 1.637 63.961 62.300 0.039 0.000 1.035 262 V CB -1.123 30.729 31.823 0.049 0.000 0.658 262 V HN 0.529 nan 8.190 nan 0.000 0.452 263 A N -0.261 122.571 122.820 0.020 0.000 1.902 263 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 263 A C 2.160 179.755 177.584 0.017 0.000 1.181 263 A CA 1.849 53.896 52.037 0.017 0.000 0.623 263 A CB -0.446 18.560 19.000 0.010 0.000 0.818 263 A HN 0.626 nan 8.150 nan 0.000 0.443 264 E N -0.200 120.008 120.200 0.013 0.000 2.077 264 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 264 E C 2.312 178.926 176.600 0.023 0.000 0.989 264 E CA 0.926 57.335 56.400 0.014 0.000 0.800 264 E CB -0.286 29.419 29.700 0.008 0.000 0.746 264 E HN 0.625 nan 8.360 nan 0.000 0.452 265 A N 1.854 124.693 122.820 0.031 0.000 1.873 265 A HA -0.211 4.108 4.320 -0.001 0.000 0.215 265 A C 1.968 179.579 177.584 0.044 0.000 1.186 265 A CA 1.461 53.524 52.037 0.044 0.000 0.616 265 A CB -0.298 18.737 19.000 0.059 0.000 0.823 265 A HN 0.039 nan 8.150 nan 0.000 0.442 266 K N -0.070 120.355 120.400 0.042 0.000 2.074 266 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 266 K C 2.287 178.906 176.600 0.033 0.000 1.048 266 K CA 1.257 57.568 56.287 0.040 0.000 0.926 266 K CB -0.419 32.101 32.500 0.034 0.000 0.713 266 K HN 0.443 nan 8.250 nan 0.000 0.444 267 A N 2.176 125.012 122.820 0.026 0.000 1.892 267 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 267 A C 2.021 179.618 177.584 0.022 0.000 1.188 267 A CA 1.921 53.971 52.037 0.021 0.000 0.631 267 A CB -0.606 18.404 19.000 0.017 0.000 0.822 267 A HN 0.565 nan 8.150 nan 0.000 0.447 268 Q N -0.565 119.250 119.800 0.024 0.000 2.320 268 Q HA 0.366 4.706 4.340 -0.001 0.000 0.201 268 Q C -0.195 175.821 176.000 0.027 0.000 0.910 268 Q CA -0.213 55.603 55.803 0.023 0.000 0.946 268 Q CB -0.326 28.424 28.738 0.020 0.000 1.062 268 Q HN 0.543 nan 8.270 nan 0.000 0.503 269 L N 4.037 125.280 121.223 0.034 0.000 2.313 269 L HA 0.358 4.698 4.340 -0.001 0.000 0.282 269 L C -1.817 175.073 176.870 0.033 0.000 1.092 269 L CA -2.076 52.788 54.840 0.040 0.000 0.831 269 L CB 0.441 42.531 42.059 0.053 0.000 1.159 269 L HN 0.126 nan 8.230 nan 0.000 0.442 270 P HA 0.096 nan 4.420 nan 0.000 0.272 270 P C -0.567 176.749 177.300 0.026 0.000 1.240 270 P CA -0.553 62.561 63.100 0.023 0.000 0.791 270 P CB 0.757 32.468 31.700 0.018 0.000 0.978 271 A N 0.526 123.359 122.820 0.022 0.000 2.561 271 A HA 0.380 4.699 4.320 -0.001 0.000 0.234 271 A C 1.501 179.100 177.584 0.024 0.000 1.055 271 A CA 0.835 52.885 52.037 0.023 0.000 0.756 271 A CB -1.482 17.529 19.000 0.018 0.000 0.986 271 A HN 0.953 nan 8.150 nan 0.000 0.505 272 G N 1.551 110.369 108.800 0.029 0.000 2.199 272 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.254 272 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.254 272 G C 0.677 175.605 174.900 0.048 0.000 0.982 272 G CA 0.517 45.637 45.100 0.033 0.000 0.632 272 G HN 1.247 nan 8.290 nan 0.000 0.529 273 S N 0.909 116.641 115.700 0.053 0.000 2.572 273 S HA 0.327 4.797 4.470 -0.001 0.000 0.267 273 S C 0.788 175.445 174.600 0.095 0.000 1.361 273 S CA 0.021 58.267 58.200 0.077 0.000 1.009 273 S CB 0.455 63.700 63.200 0.076 0.000 0.888 273 S HN 0.532 nan 8.310 nan 0.000 0.553 274 N N 0.166 118.950 118.700 0.138 0.000 2.478 274 N HA 0.370 5.110 4.740 -0.001 0.000 0.275 274 N C 0.510 176.086 175.510 0.110 0.000 1.221 274 N CA -0.335 52.799 53.050 0.139 0.000 0.979 274 N CB 0.335 38.956 38.487 0.224 0.000 1.202 274 N HN 0.671 nan 8.380 nan 0.000 0.564 275 G N -0.126 108.696 108.800 0.036 0.000 2.614 275 G HA2 0.296 4.256 3.960 -0.001 0.000 0.239 275 G HA3 0.296 4.256 3.960 -0.001 0.000 0.239 275 G C 0.090 175.011 174.900 0.035 0.000 1.240 275 G CA -0.271 44.830 45.100 0.002 0.000 0.842 275 G HN 0.359 nan 8.290 nan 0.000 0.584 276 L N 0.409 121.665 121.223 0.056 0.000 2.399 276 L HA 0.534 4.874 4.340 -0.001 0.000 0.266 276 L C 0.498 177.416 176.870 0.080 0.000 1.114 276 L CA -0.468 54.445 54.840 0.121 0.000 0.804 276 L CB 1.581 43.707 42.059 0.111 0.000 1.146 276 L HN 0.489 nan 8.230 nan 0.000 0.451 277 M N 3.131 122.836 119.600 0.175 0.000 2.393 277 M HA 0.552 5.032 4.480 -0.001 0.000 0.316 277 M C -1.497 174.897 176.300 0.156 0.000 1.087 277 M CA -0.396 54.981 55.300 0.129 0.000 0.937 277 M CB 1.871 34.612 32.600 0.236 0.000 1.668 277 M HN 0.426 nan 8.290 nan 0.000 0.438 278 I N 3.306 123.946 120.570 0.117 0.000 2.378 278 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 278 I C -0.779 175.420 176.117 0.136 0.000 0.992 278 I CA -0.742 60.665 61.300 0.178 0.000 1.154 278 I CB 1.618 39.775 38.000 0.261 0.000 1.315 278 I HN 0.609 nan 8.210 nan 0.000 0.448 279 D N 5.590 126.101 120.400 0.185 0.000 2.280 279 D HA 0.104 4.744 4.640 -0.001 0.000 0.243 279 D C 0.404 176.871 176.300 0.278 0.000 1.129 279 D CA -0.045 54.054 54.000 0.165 0.000 0.848 279 D CB 0.791 41.722 40.800 0.218 0.000 1.107 279 D HN 0.272 nan 8.370 nan 0.000 0.471 280 Y N 1.641 121.949 120.300 0.014 0.000 2.561 280 Y HA 0.058 4.607 4.550 -0.000 0.000 0.291 280 Y C 1.608 177.473 175.900 -0.059 0.000 1.141 280 Y CA -0.056 58.007 58.100 -0.061 0.000 1.303 280 Y CB -0.424 37.983 38.460 -0.087 0.000 1.015 280 Y HN 0.236 nan 8.280 nan 0.000 0.547 281 S N -2.403 113.368 115.700 0.119 0.000 2.667 281 S HA 0.465 4.934 4.470 -0.001 0.000 0.292 281 S C -0.160 174.431 174.600 -0.015 0.000 1.108 281 S CA 0.187 58.356 58.200 -0.052 0.000 0.992 281 S CB 0.417 63.442 63.200 -0.293 0.000 1.269 281 S HN 0.496 nan 8.310 nan 0.000 0.528 282 H N -0.592 118.524 119.070 0.078 0.000 1.452 282 H HA -0.235 4.321 4.556 -0.000 0.000 0.090 282 H C 1.445 176.822 175.328 0.082 0.000 0.740 282 H CA 1.500 57.593 56.048 0.075 0.000 1.901 282 H CB -1.595 28.210 29.762 0.072 0.000 2.257 282 H HN 0.691 nan 8.280 nan 0.000 0.961 283 G N -0.318 108.628 108.800 0.243 0.000 2.443 283 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 283 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 283 G C 1.201 176.197 174.900 0.159 0.000 1.131 283 G CA 1.101 46.299 45.100 0.163 0.000 0.775 283 G HN 0.499 nan 8.290 nan 0.000 0.547 284 N N 0.446 119.261 118.700 0.191 0.000 2.467 284 N HA -0.031 4.709 4.740 -0.001 0.000 0.184 284 N C 1.922 177.519 175.510 0.145 0.000 1.106 284 N CA 1.033 54.227 53.050 0.240 0.000 0.892 284 N CB 0.310 38.977 38.487 0.301 0.000 0.969 284 N HN 0.447 nan 8.380 nan 0.000 0.454 285 S N -1.265 114.482 115.700 0.078 0.000 2.629 285 S HA 0.224 4.694 4.470 -0.001 0.000 0.236 285 S C 0.665 175.280 174.600 0.025 0.000 1.010 285 S CA -0.625 57.583 58.200 0.014 0.000 0.981 285 S CB 0.888 64.082 63.200 -0.011 0.000 0.919 285 S HN 0.059 nan 8.310 nan 0.000 0.514 286 N N 2.266 121.002 118.700 0.060 0.000 1.232 286 N HA -0.194 4.546 4.740 -0.001 0.000 0.136 286 N C -0.505 175.030 175.510 0.041 0.000 0.858 286 N CA 1.508 54.587 53.050 0.049 0.000 0.928 286 N CB -1.050 37.455 38.487 0.029 0.000 1.138 286 N HN 0.510 nan 8.380 nan 0.000 0.571 287 K N 1.275 121.691 120.400 0.027 0.000 2.576 287 K HA 0.237 4.557 4.320 -0.001 0.000 0.209 287 K C -0.729 175.882 176.600 0.019 0.000 1.049 287 K CA -0.016 56.290 56.287 0.033 0.000 1.140 287 K CB 0.315 32.834 32.500 0.030 0.000 0.871 287 K HN 0.248 nan 8.250 nan 0.000 0.479 288 D N 0.429 120.823 120.400 -0.011 0.000 2.479 288 D HA 0.035 4.675 4.640 -0.001 0.000 0.246 288 D C 0.583 176.807 176.300 -0.127 0.000 1.336 288 D CA -0.632 53.312 54.000 -0.095 0.000 0.967 288 D CB 0.616 41.323 40.800 -0.156 0.000 1.275 288 D HN 0.062 nan 8.370 nan 0.000 0.577 289 F N 3.083 123.012 119.950 -0.034 0.000 2.250 289 F HA -0.027 4.500 4.527 -0.000 0.000 0.301 289 F C 1.655 177.429 175.800 -0.043 0.000 1.077 289 F CA 0.742 58.714 58.000 -0.046 0.000 1.348 289 F CB -0.365 38.610 39.000 -0.042 0.000 1.040 289 F HN 0.163 nan 8.300 nan 0.000 0.509 290 R N 0.725 120.656 120.500 -0.949 0.000 2.357 290 R HA -0.028 4.311 4.340 -0.001 0.000 0.202 290 R C 1.194 177.331 176.300 -0.273 0.000 1.047 290 R CA 0.584 56.316 56.100 -0.613 0.000 1.034 290 R CB -0.556 29.305 30.300 -0.732 0.000 0.875 290 R HN 0.360 nan 8.270 nan 0.000 0.473 291 N N 0.191 118.766 118.700 -0.208 0.000 2.422 291 N HA -0.056 4.684 4.740 -0.001 0.000 0.181 291 N C 1.067 176.474 175.510 -0.172 0.000 1.080 291 N CA 0.481 53.434 53.050 -0.161 0.000 0.893 291 N CB 0.289 38.702 38.487 -0.123 0.000 0.973 291 N HN 0.346 nan 8.380 nan 0.000 0.456 292 Q N 0.653 120.390 119.800 -0.105 0.000 2.112 292 Q HA -0.109 4.231 4.340 -0.001 0.000 0.206 292 Q C -0.798 175.088 176.000 -0.190 0.000 0.987 292 Q CA 1.413 57.165 55.803 -0.085 0.000 0.858 292 Q CB -0.860 27.920 28.738 0.070 0.000 0.905 292 Q HN 0.404 nan 8.270 nan 0.000 0.420 293 P HA -0.109 nan 4.420 nan 0.000 0.225 293 P C 0.447 177.612 177.300 -0.226 0.000 1.156 293 P CA 1.207 64.215 63.100 -0.153 0.000 0.787 293 P CB 0.045 31.693 31.700 -0.086 0.000 0.802 294 K N -0.233 120.025 120.400 -0.236 0.000 2.155 294 K HA 0.002 4.322 4.320 -0.001 0.000 0.203 294 K C 2.067 178.447 176.600 -0.367 0.000 1.052 294 K CA 0.833 56.983 56.287 -0.229 0.000 0.948 294 K CB -0.490 31.905 32.500 -0.175 0.000 0.728 294 K HN -0.009 nan 8.250 nan 0.000 0.448 295 V N 1.973 121.538 119.914 -0.582 0.000 2.427 295 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 295 V C 2.020 177.546 176.094 -0.946 0.000 1.051 295 V CA 1.728 63.448 62.300 -0.967 0.000 1.048 295 V CB -0.622 30.547 31.823 -1.090 0.000 0.666 295 V HN 0.365 nan 8.190 nan 0.000 0.456 296 N N 0.711 118.839 118.700 -0.953 0.000 2.120 296 N HA -0.190 4.550 4.740 -0.001 0.000 0.188 296 N C 1.516 176.847 175.510 -0.299 0.000 1.024 296 N CA 1.792 54.415 53.050 -0.712 0.000 0.852 296 N CB -0.236 38.073 38.487 -0.298 0.000 1.003 296 N HN 0.443 nan 8.380 nan 0.000 0.424 297 D N -0.341 119.918 120.400 -0.235 0.000 2.104 297 D HA -0.129 4.511 4.640 -0.001 0.000 0.194 297 D C 2.009 178.257 176.300 -0.087 0.000 0.994 297 D CA 1.093 55.019 54.000 -0.124 0.000 0.830 297 D CB -0.471 40.267 40.800 -0.103 0.000 0.959 297 D HN 0.141 nan 8.370 nan 0.000 0.452 298 V N 0.863 120.718 119.914 -0.097 0.000 2.407 298 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 298 V C 2.640 178.752 176.094 0.030 0.000 1.055 298 V CA 0.958 63.263 62.300 0.008 0.000 1.049 298 V CB -0.337 31.571 31.823 0.142 0.000 0.662 298 V HN 0.049 nan 8.190 nan 0.000 0.455 299 V N -1.397 118.502 119.914 -0.024 0.000 2.379 299 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 299 V C 2.507 178.629 176.094 0.047 0.000 1.044 299 V CA 1.902 64.232 62.300 0.050 0.000 1.036 299 V CB -0.552 31.329 31.823 0.096 0.000 0.664 299 V HN 0.615 nan 8.190 nan 0.000 0.453 300 C N -0.135 119.174 119.300 0.014 0.000 2.413 300 C HA -0.153 4.307 4.460 -0.001 0.000 0.276 300 C C 2.817 177.815 174.990 0.013 0.000 1.248 300 C CA 1.374 60.403 59.018 0.019 0.000 1.742 300 C CB -0.703 27.036 27.740 -0.001 0.000 2.017 300 C HN 0.636 nan 8.230 nan 0.000 0.481 301 E N 0.899 121.104 120.200 0.007 0.000 2.058 301 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 301 E C 2.194 178.804 176.600 0.017 0.000 0.997 301 E CA 1.640 58.045 56.400 0.009 0.000 0.801 301 E CB -0.331 29.374 29.700 0.008 0.000 0.746 301 E HN 0.653 nan 8.360 nan 0.000 0.450 302 Q N -0.328 119.488 119.800 0.027 0.000 2.084 302 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 302 Q C 2.412 178.427 176.000 0.026 0.000 0.978 302 Q CA 1.586 57.407 55.803 0.030 0.000 0.844 302 Q CB -0.205 28.559 28.738 0.044 0.000 0.898 302 Q HN 0.391 nan 8.270 nan 0.000 0.426 303 I N 0.698 121.285 120.570 0.029 0.000 2.179 303 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 303 I C 2.443 178.568 176.117 0.014 0.000 1.088 303 I CA 0.988 62.301 61.300 0.023 0.000 1.357 303 I CB -0.445 37.570 38.000 0.026 0.000 1.051 303 I HN 0.166 nan 8.210 nan 0.000 0.409 304 A N 0.513 123.339 122.820 0.011 0.000 1.972 304 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 304 A C 1.855 179.442 177.584 0.006 0.000 1.169 304 A CA 1.544 53.585 52.037 0.006 0.000 0.635 304 A CB -0.631 18.371 19.000 0.003 0.000 0.810 304 A HN 0.450 nan 8.150 nan 0.000 0.446 305 N N -0.478 118.227 118.700 0.008 0.000 2.501 305 N HA 0.093 4.833 4.740 -0.001 0.000 0.195 305 N C 0.959 176.474 175.510 0.008 0.000 1.213 305 N CA 0.957 54.012 53.050 0.008 0.000 0.864 305 N CB 0.203 38.695 38.487 0.009 0.000 0.999 305 N HN 0.661 nan 8.380 nan 0.000 0.454 306 G N 1.357 110.162 108.800 0.008 0.000 2.131 306 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.223 306 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.223 306 G C -0.082 174.824 174.900 0.010 0.000 0.990 306 G CA -0.175 44.930 45.100 0.008 0.000 0.671 306 G HN 0.339 nan 8.290 nan 0.000 0.521 307 E N 1.076 121.285 120.200 0.014 0.000 2.081 307 E HA 0.327 4.677 4.350 -0.001 0.000 0.270 307 E C 1.338 177.947 176.600 0.015 0.000 1.180 307 E CA -0.309 56.102 56.400 0.018 0.000 0.926 307 E CB -0.065 29.650 29.700 0.026 0.000 1.035 307 E HN 0.298 nan 8.360 nan 0.000 0.418 308 N N 3.573 122.280 118.700 0.012 0.000 2.412 308 N HA -0.017 4.723 4.740 -0.001 0.000 0.184 308 N C 0.835 176.350 175.510 0.008 0.000 1.101 308 N CA 0.757 53.811 53.050 0.007 0.000 0.881 308 N CB 0.390 38.880 38.487 0.006 0.000 0.969 308 N HN 0.485 nan 8.380 nan 0.000 0.459 309 A N 0.813 123.643 122.820 0.017 0.000 2.067 309 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 309 A C 1.133 178.730 177.584 0.021 0.000 1.156 309 A CA 0.197 52.248 52.037 0.022 0.000 0.683 309 A CB -0.169 18.850 19.000 0.032 0.000 0.808 309 A HN 0.150 nan 8.150 nan 0.000 0.455 310 I N 1.901 122.484 120.570 0.022 0.000 2.311 310 I HA 0.042 4.212 4.170 -0.001 0.000 0.297 310 I C 1.356 177.467 176.117 -0.010 0.000 1.131 310 I CA 0.265 61.580 61.300 0.024 0.000 1.289 310 I CB 0.779 38.806 38.000 0.046 0.000 1.446 310 I HN 0.331 nan 8.210 nan 0.000 0.524 311 T N 0.650 115.176 114.554 -0.047 0.000 3.022 311 T HA 0.286 4.635 4.350 -0.001 0.000 0.250 311 T C 0.690 175.307 174.700 -0.138 0.000 1.060 311 T CA -0.115 61.929 62.100 -0.093 0.000 1.013 311 T CB 0.522 69.314 68.868 -0.126 0.000 0.982 311 T HN 0.561 nan 8.240 nan 0.000 0.508 312 G N 0.038 108.761 108.800 -0.129 0.000 2.660 312 G HA2 0.619 4.579 3.960 -0.001 0.000 0.294 312 G HA3 0.619 4.579 3.960 -0.001 0.000 0.294 312 G C -1.976 172.858 174.900 -0.110 0.000 1.369 312 G CA -0.630 44.374 45.100 -0.160 0.000 0.912 312 G HN 0.226 nan 8.290 nan 0.000 0.479 313 V N 1.194 121.002 119.914 -0.177 0.000 2.971 313 V HA 0.708 4.828 4.120 -0.001 0.000 0.309 313 V C -0.512 175.383 176.094 -0.331 0.000 1.130 313 V CA -0.713 61.415 62.300 -0.288 0.000 0.964 313 V CB 2.204 33.789 31.823 -0.397 0.000 1.029 313 V HN 0.876 nan 8.190 nan 0.000 0.427 314 M N 4.860 124.236 119.600 -0.374 0.000 2.326 314 M HA 0.728 5.207 4.480 -0.001 0.000 0.306 314 M C -2.017 174.098 176.300 -0.308 0.000 1.054 314 M CA -0.412 54.737 55.300 -0.251 0.000 0.922 314 M CB 1.702 34.258 32.600 -0.074 0.000 1.632 314 M HN 0.603 nan 8.290 nan 0.000 0.436 315 I N 3.348 123.791 120.570 -0.211 0.000 2.569 315 I HA 0.330 4.499 4.170 -0.001 0.000 0.290 315 I C -0.836 175.236 176.117 -0.075 0.000 1.088 315 I CA -0.629 60.592 61.300 -0.130 0.000 1.047 315 I CB 2.378 40.309 38.000 -0.115 0.000 1.237 315 I HN 0.636 nan 8.210 nan 0.000 0.421 316 E N 4.952 125.115 120.200 -0.063 0.000 2.046 316 E HA 0.429 4.779 4.350 -0.001 0.000 0.279 316 E C -0.781 175.790 176.600 -0.048 0.000 0.989 316 E CA -0.360 55.984 56.400 -0.093 0.000 0.798 316 E CB 1.510 31.126 29.700 -0.141 0.000 1.086 316 E HN 0.641 nan 8.360 nan 0.000 0.399 317 S N 3.290 118.968 115.700 -0.036 0.000 2.564 317 S HA 0.530 5.000 4.470 -0.001 0.000 0.274 317 S C -0.709 173.878 174.600 -0.021 0.000 1.124 317 S CA -0.942 57.280 58.200 0.037 0.000 0.869 317 S CB 2.260 65.558 63.200 0.164 0.000 1.105 317 S HN 0.361 nan 8.310 nan 0.000 0.472 318 N N 0.132 118.868 118.700 0.061 0.000 3.167 318 N HA 0.528 5.268 4.740 -0.001 0.000 0.323 318 N C 0.931 176.641 175.510 0.333 0.000 1.478 318 N CA -0.758 52.297 53.050 0.007 0.000 0.753 318 N CB 1.395 39.821 38.487 -0.101 0.000 1.721 318 N HN 0.684 nan 8.380 nan 0.000 0.618 319 I N 0.417 121.135 120.570 0.246 0.000 2.252 319 I HA -0.130 4.040 4.170 -0.001 0.000 0.245 319 I C 0.094 176.328 176.117 0.196 0.000 1.102 319 I CA 1.009 62.461 61.300 0.252 0.000 1.385 319 I CB -0.065 37.983 38.000 0.081 0.000 1.064 319 I HN 0.273 nan 8.210 nan 0.000 0.414 320 N N 0.958 119.710 118.700 0.087 0.000 2.240 320 N HA 0.207 4.946 4.740 -0.001 0.000 0.302 320 N C -0.865 174.630 175.510 -0.025 0.000 1.106 320 N CA -0.511 52.572 53.050 0.054 0.000 0.778 320 N CB 1.518 40.030 38.487 0.041 0.000 1.431 320 N HN 0.174 nan 8.380 nan 0.000 0.479 321 E N 0.149 120.321 120.200 -0.046 0.000 2.392 321 E HA 0.485 4.835 4.350 -0.001 0.000 0.256 321 E C 0.677 177.060 176.600 -0.360 0.000 1.145 321 E CA -0.520 55.746 56.400 -0.222 0.000 0.929 321 E CB 0.426 30.085 29.700 -0.069 0.000 0.998 321 E HN 0.674 nan 8.360 nan 0.000 0.442 322 G N 1.362 109.656 108.800 -0.844 0.000 2.632 322 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.224 322 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.224 322 G C -0.731 173.964 174.900 -0.342 0.000 1.341 322 G CA -0.083 44.647 45.100 -0.618 0.000 0.880 322 G HN 1.204 nan 8.290 nan 0.000 0.566 323 N N -0.853 117.741 118.700 -0.178 0.000 3.316 323 N HA 0.701 5.440 4.740 -0.001 0.000 0.300 323 N C -0.325 175.138 175.510 -0.079 0.000 1.567 323 N CA 0.235 53.215 53.050 -0.117 0.000 0.821 323 N CB 0.935 39.370 38.487 -0.087 0.000 1.748 323 N HN 1.589 nan 8.380 nan 0.000 0.603 324 Q N -2.055 117.695 119.800 -0.082 0.000 2.832 324 Q HA 0.673 5.013 4.340 -0.001 0.000 0.329 324 Q C -1.150 174.793 176.000 -0.094 0.000 0.816 324 Q CA -1.254 54.502 55.803 -0.078 0.000 0.804 324 Q CB 0.818 29.503 28.738 -0.088 0.000 1.376 324 Q HN 0.780 nan 8.270 nan 0.000 0.503 332 A N 0.187 122.981 122.820 -0.043 0.000 2.147 332 A HA 0.284 4.604 4.320 -0.001 0.000 0.211 332 A C 1.607 179.182 177.584 -0.016 0.000 1.160 332 A CA 1.262 53.287 52.037 -0.021 0.000 0.781 332 A CB 0.093 19.081 19.000 -0.019 0.000 0.842 332 A HN 0.306 nan 8.150 nan 0.000 0.475 333 G N -0.224 108.558 108.800 -0.029 0.000 3.044 333 G HA2 0.379 4.339 3.960 -0.001 0.000 0.223 333 G HA3 0.379 4.339 3.960 -0.001 0.000 0.223 333 G C 0.538 175.423 174.900 -0.025 0.000 1.123 333 G CA 0.227 45.313 45.100 -0.023 0.000 0.765 333 G HN 0.537 nan 8.290 nan 0.000 0.546 334 L N -0.284 120.912 121.223 -0.046 0.000 2.514 334 L HA 0.546 4.885 4.340 -0.001 0.000 0.280 334 L C 0.162 177.031 176.870 -0.002 0.000 1.223 334 L CA -1.216 53.587 54.840 -0.061 0.000 0.864 334 L CB 0.156 42.132 42.059 -0.138 0.000 1.118 334 L HN -0.237 nan 8.230 nan 0.000 0.494 335 K N 2.353 122.752 120.400 -0.001 0.000 2.326 335 K HA 0.167 4.487 4.320 -0.001 0.000 0.275 335 K C -0.854 175.806 176.600 0.100 0.000 1.018 335 K CA -0.022 56.296 56.287 0.051 0.000 0.962 335 K CB 0.144 32.662 32.500 0.029 0.000 0.953 335 K HN 0.634 nan 8.250 nan 0.000 0.475 336 Y N 2.072 122.383 120.300 0.018 0.000 2.411 336 Y HA 0.255 4.805 4.550 -0.001 0.000 0.333 336 Y C 1.429 177.349 175.900 0.033 0.000 1.186 336 Y CA 1.434 59.552 58.100 0.030 0.000 1.381 336 Y CB 0.679 39.147 38.460 0.014 0.000 1.273 336 Y HN 0.859 nan 8.280 nan 0.000 0.546 337 G N 3.256 111.624 108.800 -0.720 0.000 2.180 337 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.263 337 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.263 337 G C -0.729 174.072 174.900 -0.164 0.000 0.989 337 G CA 0.437 45.255 45.100 -0.470 0.000 0.692 337 G HN 0.713 nan 8.290 nan 0.000 0.526 338 V N 0.696 120.557 119.914 -0.088 0.000 2.409 338 V HA 0.648 4.768 4.120 -0.001 0.000 0.291 338 V C 0.905 176.985 176.094 -0.024 0.000 1.020 338 V CA -0.169 62.096 62.300 -0.058 0.000 0.848 338 V CB 1.620 33.414 31.823 -0.048 0.000 0.990 338 V HN 0.590 nan 8.190 nan 0.000 0.430 339 S N 4.442 120.111 115.700 -0.052 0.000 2.558 339 S HA 0.146 4.615 4.470 -0.001 0.000 0.288 339 S C 1.028 175.580 174.600 -0.079 0.000 1.318 339 S CA -0.029 58.159 58.200 -0.020 0.000 1.056 339 S CB 0.213 63.380 63.200 -0.055 0.000 0.853 339 S HN 0.724 nan 8.310 nan 0.000 0.505 340 I N 1.961 122.460 120.570 -0.119 0.000 3.956 340 I HA 0.211 4.381 4.170 -0.001 0.000 0.333 340 I C 0.823 176.898 176.117 -0.070 0.000 1.302 340 I CA -0.219 60.950 61.300 -0.217 0.000 1.122 340 I CB -0.410 37.275 38.000 -0.525 0.000 1.013 340 I HN 0.636 nan 8.210 nan 0.000 0.405 341 T N -1.748 112.827 114.554 0.035 0.000 2.292 341 T HA 0.303 4.653 4.350 -0.001 0.000 0.205 341 T C 0.076 174.803 174.700 0.045 0.000 0.863 341 T CA -0.385 61.774 62.100 0.098 0.000 1.243 341 T CB -0.289 68.694 68.868 0.191 0.000 3.036 341 T HN -0.014 nan 8.240 nan 0.000 0.446 342 D N 1.777 122.208 120.400 0.052 0.000 2.368 342 D HA 0.511 5.151 4.640 -0.001 0.000 0.240 342 D C 0.092 176.367 176.300 -0.042 0.000 1.169 342 D CA -0.008 54.003 54.000 0.019 0.000 0.906 342 D CB 0.355 41.169 40.800 0.024 0.000 1.187 342 D HN 0.802 nan 8.370 nan 0.000 0.435 343 A N 0.913 123.703 122.820 -0.051 0.000 2.425 343 A HA 0.416 4.736 4.320 -0.001 0.000 0.249 343 A C -0.103 177.320 177.584 -0.269 0.000 1.084 343 A CA -0.360 51.557 52.037 -0.201 0.000 0.781 343 A CB 0.146 19.081 19.000 -0.110 0.000 1.019 343 A HN 0.626 nan 8.150 nan 0.000 0.490 344 C N 1.414 120.443 119.300 -0.453 0.000 2.719 344 C HA 0.699 5.158 4.460 -0.001 0.000 0.327 344 C C 0.415 175.154 174.990 -0.419 0.000 1.238 344 C CA -0.696 58.144 59.018 -0.298 0.000 1.727 344 C CB 0.903 28.533 27.740 -0.184 0.000 2.256 344 C HN 0.851 nan 8.230 nan 0.000 0.489 345 I N 0.914 121.446 120.570 -0.062 0.000 2.612 345 I HA 0.668 4.838 4.170 -0.001 0.000 0.295 345 I C 0.691 176.831 176.117 0.038 0.000 1.011 345 I CA 0.081 61.432 61.300 0.085 0.000 1.326 345 I CB 0.224 38.328 38.000 0.172 0.000 1.427 345 I HN 0.740 nan 8.210 nan 0.000 0.537 346 G N 3.036 111.880 108.800 0.073 0.000 2.683 346 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.260 346 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.260 346 G C 0.221 175.219 174.900 0.163 0.000 1.238 346 G CA -0.539 44.631 45.100 0.115 0.000 0.934 346 G HN 1.060 nan 8.290 nan 0.000 0.534 347 W N -0.051 121.288 121.300 0.065 0.000 2.379 347 W HA -0.099 4.561 4.660 -0.001 0.000 0.307 347 W C 2.091 178.619 176.519 0.015 0.000 1.200 347 W CA 1.628 58.997 57.345 0.041 0.000 1.297 347 W CB 0.045 29.508 29.460 0.005 0.000 1.140 347 W HN 0.639 nan 8.180 nan 0.000 0.507 348 E N 0.260 120.382 120.200 -0.130 0.000 2.097 348 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 348 E C 2.062 178.510 176.600 -0.253 0.000 1.000 348 E CA 2.865 59.142 56.400 -0.205 0.000 0.804 348 E CB -1.119 28.573 29.700 -0.012 0.000 0.740 348 E HN 0.114 nan 8.360 nan 0.000 0.454 349 T N 0.234 114.701 114.554 -0.146 0.000 2.746 349 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 349 T C 1.892 176.480 174.700 -0.186 0.000 1.039 349 T CA 1.789 63.824 62.100 -0.109 0.000 1.142 349 T CB -0.589 68.270 68.868 -0.014 0.000 0.866 349 T HN 0.226 nan 8.240 nan 0.000 0.444 350 T N 1.552 115.931 114.554 -0.291 0.000 2.746 350 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 350 T C 1.909 176.312 174.700 -0.496 0.000 1.039 350 T CA 1.341 63.223 62.100 -0.364 0.000 1.142 350 T CB -0.243 68.367 68.868 -0.430 0.000 0.866 350 T HN 0.526 nan 8.240 nan 0.000 0.444 351 E N 0.606 120.357 120.200 -0.749 0.000 2.077 351 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 351 E C 1.719 178.155 176.600 -0.272 0.000 0.989 351 E CA 1.171 57.242 56.400 -0.549 0.000 0.800 351 E CB 0.018 29.398 29.700 -0.533 0.000 0.746 351 E HN 0.365 nan 8.360 nan 0.000 0.452 352 D N 0.013 120.279 120.400 -0.224 0.000 2.084 352 D HA -0.152 4.488 4.640 -0.001 0.000 0.194 352 D C 2.088 178.326 176.300 -0.104 0.000 0.990 352 D CA 1.006 54.929 54.000 -0.130 0.000 0.826 352 D CB -0.426 40.313 40.800 -0.102 0.000 0.971 352 D HN 0.088 nan 8.370 nan 0.000 0.453 353 V N 1.224 121.075 119.914 -0.106 0.000 2.282 353 V HA -0.243 3.876 4.120 -0.001 0.000 0.249 353 V C 2.663 178.733 176.094 -0.039 0.000 1.057 353 V CA 1.329 63.599 62.300 -0.049 0.000 1.032 353 V CB -0.478 31.338 31.823 -0.013 0.000 0.645 353 V HN 0.206 nan 8.190 nan 0.000 0.447 354 L N -0.900 120.269 121.223 -0.089 0.000 2.093 354 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 354 L C 2.754 179.591 176.870 -0.055 0.000 1.085 354 L CA 1.538 56.334 54.840 -0.073 0.000 0.755 354 L CB -0.561 41.433 42.059 -0.108 0.000 0.904 354 L HN 0.240 nan 8.230 nan 0.000 0.435 355 R N 0.231 120.690 120.500 -0.068 0.000 2.096 355 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 355 R C 2.285 178.565 176.300 -0.033 0.000 1.127 355 R CA 1.184 57.255 56.100 -0.048 0.000 0.968 355 R CB -0.175 30.093 30.300 -0.053 0.000 0.861 355 R HN 0.338 nan 8.270 nan 0.000 0.440 356 K N 0.631 121.011 120.400 -0.033 0.000 2.097 356 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 356 K C 2.103 178.698 176.600 -0.009 0.000 1.049 356 K CA 0.900 57.173 56.287 -0.022 0.000 0.933 356 K CB -0.105 32.380 32.500 -0.026 0.000 0.717 356 K HN 0.160 nan 8.250 nan 0.000 0.442 357 L N 0.594 121.817 121.223 0.001 0.000 2.027 357 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 357 L C 2.425 179.294 176.870 -0.001 0.000 1.074 357 L CA 1.240 56.089 54.840 0.015 0.000 0.745 357 L CB -0.465 41.609 42.059 0.025 0.000 0.898 357 L HN 0.207 nan 8.230 nan 0.000 0.433 358 A N -0.233 122.580 122.820 -0.012 0.000 1.940 358 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 358 A C 2.421 179.999 177.584 -0.011 0.000 1.176 358 A CA 1.768 53.796 52.037 -0.015 0.000 0.631 358 A CB -0.687 18.302 19.000 -0.018 0.000 0.814 358 A HN 0.545 nan 8.150 nan 0.000 0.446 359 A N -0.144 122.669 122.820 -0.011 0.000 1.877 359 A HA 0.156 4.476 4.320 -0.001 0.000 0.216 359 A C 2.525 180.106 177.584 -0.006 0.000 1.186 359 A CA 2.127 54.158 52.037 -0.010 0.000 0.620 359 A CB -1.071 17.922 19.000 -0.012 0.000 0.822 359 A HN 1.100 nan 8.150 nan 0.000 0.443 360 A N -0.668 122.150 122.820 -0.003 0.000 1.933 360 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 360 A C 2.229 179.813 177.584 0.001 0.000 1.175 360 A CA 1.749 53.787 52.037 0.001 0.000 0.628 360 A CB -0.914 18.091 19.000 0.009 0.000 0.814 360 A HN 0.379 nan 8.150 nan 0.000 0.444 361 V N -0.368 119.545 119.914 -0.002 0.000 2.343 361 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 361 V C 2.670 178.761 176.094 -0.006 0.000 1.051 361 V CA 2.419 64.716 62.300 -0.006 0.000 1.036 361 V CB -0.723 31.093 31.823 -0.011 0.000 0.654 361 V HN 0.554 nan 8.190 nan 0.000 0.451 362 R N -0.751 119.745 120.500 -0.006 0.000 2.073 362 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 362 R C 2.527 178.824 176.300 -0.004 0.000 1.134 362 R CA 1.417 57.514 56.100 -0.006 0.000 0.952 362 R CB -0.374 29.922 30.300 -0.007 0.000 0.850 362 R HN 0.388 nan 8.270 nan 0.000 0.433 363 Q N 0.409 120.207 119.800 -0.003 0.000 2.084 363 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 363 Q C 2.013 178.013 176.000 -0.001 0.000 0.978 363 Q CA 1.575 57.376 55.803 -0.002 0.000 0.844 363 Q CB -0.165 28.572 28.738 -0.002 0.000 0.898 363 Q HN 0.240 nan 8.270 nan 0.000 0.426 364 R N 0.055 120.555 120.500 -0.000 0.000 2.105 364 R HA -0.105 4.234 4.340 -0.001 0.000 0.239 364 R C 2.242 178.542 176.300 -0.001 0.000 1.135 364 R CA 1.232 57.332 56.100 0.001 0.000 0.967 364 R CB 0.035 30.336 30.300 0.001 0.000 0.861 364 R HN 0.157 nan 8.270 nan 0.000 0.442 365 R N -0.066 120.433 120.500 -0.002 0.000 2.081 365 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 365 R C 2.174 178.473 176.300 -0.002 0.000 1.131 365 R CA 1.594 57.693 56.100 -0.003 0.000 0.960 365 R CB -0.262 30.036 30.300 -0.004 0.000 0.856 365 R HN 0.198 nan 8.270 nan 0.000 0.436 366 E N 0.698 120.897 120.200 -0.001 0.000 2.038 366 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 366 E C 1.969 178.569 176.600 -0.000 0.000 1.000 366 E CA 1.702 58.101 56.400 -0.001 0.000 0.803 366 E CB -0.183 29.516 29.700 -0.001 0.000 0.750 366 E HN 0.237 nan 8.360 nan 0.000 0.448 367 V N -0.370 119.544 119.914 0.001 0.000 2.594 367 V HA -0.162 3.958 4.120 -0.001 0.000 0.253 367 V C 1.544 177.639 176.094 0.002 0.000 1.069 367 V CA 2.073 64.374 62.300 0.001 0.000 1.082 367 V CB -0.545 31.279 31.823 0.002 0.000 0.680 367 V HN 0.154 nan 8.190 nan 0.000 0.469 368 N N 1.197 119.898 118.700 0.001 0.000 2.395 368 N HA 0.013 4.752 4.740 -0.001 0.000 0.175 368 N C 0.951 176.462 175.510 0.001 0.000 1.029 368 N CA 0.898 53.949 53.050 0.002 0.000 0.897 368 N CB -0.190 38.297 38.487 0.001 0.000 0.991 368 N HN 0.885 nan 8.380 nan 0.000 0.441 369 K N 0.000 120.400 120.400 0.001 0.000 2.780 369 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 369 K CA 0.000 56.287 56.287 0.000 0.000 0.838 369 K CB 0.000 32.500 32.500 0.000 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543