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_A 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 NQGIXXXXXX XXKYGVSITD 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 0.000 176.083 176.094 -0.018 0.000 1.182 23 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 23 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 24 R N 0.451 120.937 120.500 -0.023 0.000 2.359 24 R HA 0.353 4.694 4.340 0.002 0.000 0.231 24 R C -0.267 175.993 176.300 -0.066 0.000 0.913 24 R CA 0.153 56.230 56.100 -0.038 0.000 1.075 24 R CB 0.562 30.844 30.300 -0.031 0.000 1.087 24 R HN 0.293 nan 8.270 nan 0.000 0.515 25 I N 2.007 122.534 120.570 -0.071 0.000 2.330 25 I HA 0.027 4.198 4.170 0.002 0.000 0.286 25 I C 1.115 177.147 176.117 -0.140 0.000 1.025 25 I CA -0.471 60.744 61.300 -0.141 0.000 1.197 25 I CB 1.451 39.370 38.000 -0.136 0.000 1.358 25 I HN -0.042 nan 8.210 nan 0.000 0.467 26 L N 5.511 126.639 121.223 -0.160 0.000 2.141 26 L HA 0.141 4.482 4.340 0.002 0.000 0.209 26 L C 1.194 177.992 176.870 -0.121 0.000 1.094 26 L CA 1.016 55.785 54.840 -0.118 0.000 0.763 26 L CB -0.626 41.367 42.059 -0.110 0.000 0.908 26 L HN 0.846 nan 8.230 nan 0.000 0.437 27 G N -3.700 104.959 108.800 -0.235 0.000 2.320 27 G HA2 0.268 4.229 3.960 0.002 0.000 0.297 27 G HA3 0.268 4.229 3.960 0.002 0.000 0.297 27 G C -1.992 172.689 174.900 -0.365 0.000 1.344 27 G CA -0.815 44.180 45.100 -0.175 0.000 0.851 27 G HN -0.189 nan 8.290 nan 0.000 0.567 28 Y N -0.085 120.209 120.300 -0.009 0.000 2.536 28 Y HA 0.672 5.224 4.550 0.002 0.000 0.347 28 Y C -0.341 175.559 175.900 -0.000 0.000 1.000 28 Y CA -0.976 57.120 58.100 -0.006 0.000 1.051 28 Y CB 2.486 40.944 38.460 -0.002 0.000 1.259 28 Y HN 0.385 nan 8.280 nan 0.000 0.468 29 D N 2.462 122.957 120.400 0.158 0.000 2.457 29 D HA 0.332 4.974 4.640 0.002 0.000 0.240 29 D C -2.464 173.891 176.300 0.092 0.000 1.041 29 D CA -1.278 52.780 54.000 0.096 0.000 0.861 29 D CB 1.888 42.724 40.800 0.059 0.000 1.394 29 D HN 0.342 nan 8.370 nan 0.000 0.473 30 P HA 0.129 nan 4.420 nan 0.000 0.266 30 P C -0.839 176.497 177.300 0.060 0.000 1.195 30 P CA -0.405 62.730 63.100 0.058 0.000 0.768 30 P CB 0.875 32.602 31.700 0.044 0.000 0.838 31 L N 2.243 123.507 121.223 0.068 0.000 2.381 31 L HA 0.624 4.966 4.340 0.002 0.000 0.274 31 L C -0.363 176.569 176.870 0.104 0.000 0.988 31 L CA -0.842 54.047 54.840 0.081 0.000 0.824 31 L CB 1.609 43.725 42.059 0.095 0.000 1.263 31 L HN 0.579 nan 8.230 nan 0.000 0.410 32 A N 3.338 126.226 122.820 0.112 0.000 2.477 32 A HA 0.502 4.823 4.320 0.002 0.000 0.246 32 A C 0.524 178.238 177.584 0.217 0.000 1.078 32 A CA 0.365 52.481 52.037 0.132 0.000 0.770 32 A CB -0.192 18.880 19.000 0.118 0.000 1.011 32 A HN 0.980 nan 8.150 nan 0.000 0.494 33 S N 2.621 118.396 115.700 0.126 0.000 2.589 33 S HA 0.286 4.757 4.470 0.002 0.000 0.265 33 S C -1.912 172.637 174.600 -0.085 0.000 1.342 33 S CA -0.600 57.625 58.200 0.042 0.000 1.005 33 S CB 0.388 63.598 63.200 0.017 0.000 0.909 33 S HN 0.453 nan 8.310 nan 0.000 0.555 34 P HA -0.046 nan 4.420 nan 0.000 0.215 34 P C 1.663 178.835 177.300 -0.213 0.000 1.153 34 P CA 1.930 64.579 63.100 -0.751 0.000 0.853 34 P CB -0.272 30.932 31.700 -0.827 0.000 0.788 35 A N -0.555 122.196 122.820 -0.115 0.000 1.883 35 A HA -0.215 4.107 4.320 0.002 0.000 0.217 35 A C 2.171 179.760 177.584 0.009 0.000 1.186 35 A CA 1.746 53.776 52.037 -0.013 0.000 0.624 35 A CB -1.738 17.304 19.000 0.070 0.000 0.822 35 A HN 0.159 nan 8.150 nan 0.000 0.444 36 L N -0.639 120.595 121.223 0.019 0.000 2.017 36 L HA -0.111 4.230 4.340 0.002 0.000 0.208 36 L C 2.218 179.119 176.870 0.052 0.000 1.073 36 L CA 1.671 56.532 54.840 0.035 0.000 0.745 36 L CB -0.486 41.600 42.059 0.045 0.000 0.894 36 L HN 0.367 nan 8.230 nan 0.000 0.432 37 L N -0.432 120.842 121.223 0.084 0.000 2.079 37 L HA -0.246 4.095 4.340 0.002 0.000 0.210 37 L C 2.429 179.347 176.870 0.080 0.000 1.081 37 L CA 1.847 56.756 54.840 0.115 0.000 0.752 37 L CB -0.848 41.361 42.059 0.250 0.000 0.896 37 L HN 0.567 nan 8.230 nan 0.000 0.433 38 Q N -1.477 118.355 119.800 0.054 0.000 2.297 38 Q HA -0.119 4.223 4.340 0.002 0.000 0.204 38 Q C 2.111 178.134 176.000 0.038 0.000 0.962 38 Q CA 1.003 56.831 55.803 0.043 0.000 0.879 38 Q CB 0.179 28.931 28.738 0.023 0.000 0.947 38 Q HN 0.411 nan 8.270 nan 0.000 0.462 39 V N 0.819 120.753 119.914 0.034 0.000 2.446 39 V HA -0.200 3.922 4.120 0.002 0.000 0.244 39 V C 2.074 178.186 176.094 0.030 0.000 1.039 39 V CA 1.388 63.705 62.300 0.028 0.000 1.045 39 V CB -0.373 31.464 31.823 0.023 0.000 0.681 39 V HN 0.336 nan 8.190 nan 0.000 0.459 40 Q N 0.073 119.894 119.800 0.035 0.000 2.084 40 Q HA -0.033 4.308 4.340 0.002 0.000 0.202 40 Q C 0.661 176.681 176.000 0.034 0.000 0.978 40 Q CA 1.282 57.106 55.803 0.034 0.000 0.844 40 Q CB 0.022 28.783 28.738 0.038 0.000 0.898 40 Q HN 0.505 nan 8.270 nan 0.000 0.426 41 I N 2.557 123.151 120.570 0.040 0.000 2.621 41 I HA 0.239 4.411 4.170 0.002 0.000 0.276 41 I C -2.294 173.850 176.117 0.045 0.000 1.118 41 I CA -2.166 59.158 61.300 0.041 0.000 1.159 41 I CB 1.122 39.148 38.000 0.042 0.000 1.357 41 I HN -0.076 nan 8.210 nan 0.000 0.513 42 P HA 0.146 nan 4.420 nan 0.000 0.272 42 P C -0.424 176.903 177.300 0.045 0.000 1.223 42 P CA -0.199 62.925 63.100 0.040 0.000 0.784 42 P CB 1.352 33.071 31.700 0.032 0.000 0.923 43 A N 2.381 125.230 122.820 0.048 0.000 2.301 43 A HA 0.514 4.835 4.320 0.002 0.000 0.298 43 A C 0.780 178.389 177.584 0.041 0.000 1.185 43 A CA -0.335 51.733 52.037 0.052 0.000 0.830 43 A CB -0.187 18.849 19.000 0.060 0.000 1.112 43 A HN 0.633 nan 8.150 nan 0.000 0.508 44 T N 0.764 115.341 114.554 0.038 0.000 2.898 44 T HA 0.339 4.690 4.350 0.002 0.000 0.301 44 T C -1.853 172.863 174.700 0.028 0.000 1.049 44 T CA -1.158 60.960 62.100 0.030 0.000 1.095 44 T CB 0.669 69.553 68.868 0.026 0.000 0.976 44 T HN 0.314 nan 8.240 nan 0.000 0.539 45 P HA -0.071 nan 4.420 nan 0.000 0.217 45 P C 1.564 178.876 177.300 0.021 0.000 1.148 45 P CA 1.092 64.205 63.100 0.022 0.000 0.828 45 P CB -0.150 31.561 31.700 0.018 0.000 0.783 46 T N -1.410 113.155 114.554 0.019 0.000 2.777 46 T HA -0.088 4.263 4.350 0.002 0.000 0.266 46 T C 1.977 176.688 174.700 0.017 0.000 1.040 46 T CA 1.559 63.669 62.100 0.015 0.000 1.141 46 T CB -0.787 68.089 68.868 0.013 0.000 0.868 46 T HN 0.092 nan 8.240 nan 0.000 0.444 47 S N 1.126 116.840 115.700 0.023 0.000 2.368 47 S HA 0.000 4.472 4.470 0.002 0.000 0.225 47 S C 1.955 176.573 174.600 0.029 0.000 1.030 47 S CA 0.693 58.910 58.200 0.028 0.000 0.999 47 S CB -0.297 62.929 63.200 0.042 0.000 0.844 47 S HN 0.215 nan 8.310 nan 0.000 0.459 48 L N 1.382 122.625 121.223 0.033 0.000 2.056 48 L HA 0.006 4.348 4.340 0.002 0.000 0.207 48 L C 2.570 179.459 176.870 0.031 0.000 1.078 48 L CA 1.614 56.476 54.840 0.036 0.000 0.749 48 L CB -1.564 40.517 42.059 0.037 0.000 0.901 48 L HN 0.277 nan 8.230 nan 0.000 0.433 49 E N 0.139 120.353 120.200 0.024 0.000 2.047 49 E HA -0.158 4.194 4.350 0.002 0.000 0.191 49 E C 2.078 178.688 176.600 0.016 0.000 0.987 49 E CA 1.874 58.286 56.400 0.020 0.000 0.799 49 E CB -0.182 29.527 29.700 0.016 0.000 0.752 49 E HN 0.336 nan 8.360 nan 0.000 0.449 50 T N 0.637 115.197 114.554 0.011 0.000 2.665 50 T HA -0.206 4.145 4.350 0.002 0.000 0.268 50 T C 1.802 176.502 174.700 0.000 0.000 1.035 50 T CA 1.858 63.959 62.100 0.002 0.000 1.151 50 T CB -0.645 68.220 68.868 -0.005 0.000 0.862 50 T HN 0.366 nan 8.240 nan 0.000 0.438 51 A N 1.752 124.575 122.820 0.004 0.000 1.865 51 A HA -0.167 4.154 4.320 0.002 0.000 0.217 51 A C 2.275 179.876 177.584 0.029 0.000 1.191 51 A CA 1.819 53.859 52.037 0.005 0.000 0.623 51 A CB -0.492 18.519 19.000 0.019 0.000 0.826 51 A HN 0.300 nan 8.150 nan 0.000 0.444 52 K N -0.344 120.080 120.400 0.040 0.000 2.063 52 K HA -0.082 4.239 4.320 0.002 0.000 0.208 52 K C 2.212 178.834 176.600 0.038 0.000 1.048 52 K CA 1.425 57.742 56.287 0.049 0.000 0.928 52 K CB -0.381 32.145 32.500 0.045 0.000 0.713 52 K HN 0.437 nan 8.250 nan 0.000 0.442 53 R N -0.041 120.472 120.500 0.023 0.000 2.070 53 R HA -0.104 4.237 4.340 0.002 0.000 0.233 53 R C 2.217 178.524 176.300 0.011 0.000 1.137 53 R CA 1.871 57.980 56.100 0.014 0.000 0.945 53 R CB -0.845 29.459 30.300 0.006 0.000 0.845 53 R HN 0.389 nan 8.270 nan 0.000 0.430 54 G N 0.994 109.800 108.800 0.009 0.000 2.513 54 G HA2 -0.319 3.642 3.960 0.002 0.000 0.219 54 G HA3 -0.319 3.642 3.960 0.002 0.000 0.219 54 G C 1.533 176.449 174.900 0.026 0.000 1.160 54 G CA 1.066 46.170 45.100 0.007 0.000 0.767 54 G HN 0.369 nan 8.290 nan 0.000 0.571 55 R N -0.143 120.389 120.500 0.054 0.000 2.073 55 R HA 0.037 4.378 4.340 0.002 0.000 0.234 55 R C 2.845 179.166 176.300 0.034 0.000 1.134 55 R CA 1.135 57.287 56.100 0.086 0.000 0.952 55 R CB -0.352 30.033 30.300 0.141 0.000 0.850 55 R HN 0.275 nan 8.270 nan 0.000 0.433 56 R N 0.941 121.455 120.500 0.023 0.000 2.083 56 R HA -0.172 4.170 4.340 0.002 0.000 0.237 56 R C 2.238 178.522 176.300 -0.027 0.000 1.137 56 R CA 1.755 57.854 56.100 -0.001 0.000 0.951 56 R CB -0.255 30.050 30.300 0.009 0.000 0.851 56 R HN 0.393 nan 8.270 nan 0.000 0.434 57 E N 0.282 120.469 120.200 -0.021 0.000 2.058 57 E HA -0.202 4.149 4.350 0.002 0.000 0.194 57 E C 2.096 178.661 176.600 -0.059 0.000 0.997 57 E CA 1.232 57.611 56.400 -0.036 0.000 0.801 57 E CB -0.157 29.525 29.700 -0.029 0.000 0.746 57 E HN 0.374 nan 8.360 nan 0.000 0.450 58 A N 1.290 124.079 122.820 -0.052 0.000 1.908 58 A HA -0.205 4.117 4.320 0.002 0.000 0.218 58 A C 2.192 179.702 177.584 -0.123 0.000 1.181 58 A CA 1.244 53.235 52.037 -0.077 0.000 0.627 58 A CB -0.683 18.317 19.000 0.001 0.000 0.818 58 A HN 0.151 nan 8.150 nan 0.000 0.445 59 I N -0.136 120.350 120.570 -0.139 0.000 2.127 59 I HA -0.277 3.894 4.170 0.002 0.000 0.241 59 I C 1.961 177.973 176.117 -0.175 0.000 1.075 59 I CA 1.772 62.910 61.300 -0.270 0.000 1.334 59 I CB -0.606 37.174 38.000 -0.367 0.000 1.040 59 I HN 0.245 nan 8.210 nan 0.000 0.405 60 D N 0.847 121.183 120.400 -0.108 0.000 2.182 60 D HA -0.156 4.486 4.640 0.002 0.000 0.201 60 D C 2.167 178.425 176.300 -0.070 0.000 0.986 60 D CA 1.309 55.269 54.000 -0.067 0.000 0.847 60 D CB -0.163 40.611 40.800 -0.044 0.000 0.942 60 D HN 0.367 nan 8.370 nan 0.000 0.467 61 I N 0.819 121.333 120.570 -0.093 0.000 2.233 61 I HA -0.156 4.015 4.170 0.002 0.000 0.243 61 I C 2.363 178.407 176.117 -0.121 0.000 1.093 61 I CA 0.654 61.894 61.300 -0.101 0.000 1.380 61 I CB -0.238 37.690 38.000 -0.121 0.000 1.067 61 I HN 0.018 nan 8.210 nan 0.000 0.413 62 I N -0.953 119.514 120.570 -0.171 0.000 2.830 62 I HA -0.127 4.044 4.170 0.002 0.000 0.263 62 I C 1.846 177.925 176.117 -0.064 0.000 1.230 62 I CA 1.431 62.623 61.300 -0.180 0.000 1.480 62 I CB -0.770 37.048 38.000 -0.303 0.000 1.095 62 I HN 0.200 nan 8.210 nan 0.000 0.455 63 T N -2.125 112.403 114.554 -0.042 0.000 3.206 63 T HA 0.475 4.826 4.350 0.002 0.000 0.253 63 T C 1.437 176.139 174.700 0.004 0.000 1.042 63 T CA 0.149 62.255 62.100 0.012 0.000 0.931 63 T CB 0.071 68.962 68.868 0.038 0.000 1.029 63 T HN 0.666 nan 8.240 nan 0.000 0.564 64 G N 2.172 110.963 108.800 -0.015 0.000 2.168 64 G HA2 -0.325 3.636 3.960 0.002 0.000 0.257 64 G HA3 -0.325 3.636 3.960 0.002 0.000 0.257 64 G C 0.868 175.763 174.900 -0.009 0.000 0.997 64 G CA 0.620 45.714 45.100 -0.010 0.000 0.708 64 G HN 0.573 nan 8.290 nan 0.000 0.520 65 K N -0.596 119.796 120.400 -0.013 0.000 2.243 65 K HA 0.074 4.395 4.320 0.002 0.000 0.201 65 K C 0.497 177.088 176.600 -0.014 0.000 1.051 65 K CA 0.749 57.031 56.287 -0.009 0.000 0.970 65 K CB 0.268 32.763 32.500 -0.007 0.000 0.755 65 K HN 0.410 nan 8.250 nan 0.000 0.465 66 D N 0.940 121.325 120.400 -0.024 0.000 2.350 66 D HA 0.022 4.663 4.640 0.002 0.000 0.245 66 D C -0.551 175.733 176.300 -0.027 0.000 1.036 66 D CA -0.664 53.321 54.000 -0.025 0.000 0.848 66 D CB 1.547 42.328 40.800 -0.032 0.000 1.307 66 D HN -0.012 nan 8.370 nan 0.000 0.469 67 D N 1.741 122.129 120.400 -0.021 0.000 2.358 67 D HA 0.054 4.695 4.640 0.002 0.000 0.224 67 D C 0.306 176.592 176.300 -0.023 0.000 1.123 67 D CA -0.204 53.784 54.000 -0.020 0.000 0.833 67 D CB 0.054 40.847 40.800 -0.012 0.000 0.946 67 D HN 0.128 nan 8.370 nan 0.000 0.505 68 R N -0.206 120.275 120.500 -0.031 0.000 2.546 68 R HA 0.549 4.891 4.340 0.002 0.000 0.266 68 R C -0.390 175.882 176.300 -0.046 0.000 1.086 68 R CA -0.800 55.280 56.100 -0.033 0.000 1.160 68 R CB 1.526 31.805 30.300 -0.035 0.000 1.138 68 R HN -0.085 nan 8.270 nan 0.000 0.567 69 V N 2.534 122.420 119.914 -0.047 0.000 2.472 69 V HA 0.176 4.297 4.120 0.002 0.000 0.290 69 V C -0.380 175.663 176.094 -0.085 0.000 1.037 69 V CA -0.776 61.488 62.300 -0.061 0.000 0.908 69 V CB 1.569 33.367 31.823 -0.040 0.000 0.985 69 V HN 0.428 nan 8.190 nan 0.000 0.454 70 L N 6.910 128.060 121.223 -0.122 0.000 2.319 70 L HA 0.516 4.857 4.340 0.002 0.000 0.280 70 L C -0.378 176.393 176.870 -0.164 0.000 1.099 70 L CA 0.546 55.294 54.840 -0.154 0.000 0.828 70 L CB 1.140 43.069 42.059 -0.217 0.000 1.150 70 L HN 0.446 nan 8.230 nan 0.000 0.442 71 V N 6.743 126.567 119.914 -0.151 0.000 2.444 71 V HA 0.431 4.553 4.120 0.002 0.000 0.294 71 V C -0.192 175.803 176.094 -0.166 0.000 1.022 71 V CA -0.619 61.586 62.300 -0.158 0.000 0.850 71 V CB 1.592 33.348 31.823 -0.112 0.000 0.992 71 V HN 0.496 nan 8.190 nan 0.000 0.426 72 I N 6.370 126.817 120.570 -0.205 0.000 2.347 72 I HA 0.411 4.582 4.170 0.002 0.000 0.283 72 I C -0.161 175.900 176.117 -0.094 0.000 1.058 72 I CA -0.353 60.840 61.300 -0.178 0.000 1.202 72 I CB 1.099 38.924 38.000 -0.292 0.000 1.386 72 I HN 0.368 nan 8.210 nan 0.000 0.475 73 V N 3.213 123.115 119.914 -0.020 0.000 2.555 73 V HA 1.076 5.197 4.120 0.002 0.000 0.302 73 V C 0.356 176.526 176.094 0.126 0.000 1.038 73 V CA -0.512 61.814 62.300 0.043 0.000 0.887 73 V CB 1.410 33.290 31.823 0.095 0.000 0.991 73 V HN 0.950 nan 8.190 nan 0.000 0.434 74 G N 3.729 112.559 108.800 0.049 0.000 2.337 74 G HA2 0.455 4.416 3.960 0.002 0.000 0.298 74 G HA3 0.455 4.416 3.960 0.002 0.000 0.298 74 G C -3.583 171.159 174.900 -0.264 0.000 1.335 74 G CA -0.834 44.196 45.100 -0.117 0.000 0.875 74 G HN 0.572 nan 8.290 nan 0.000 0.579 75 P HA 0.141 nan 4.420 nan 0.000 0.270 75 P C 1.317 178.491 177.300 -0.209 0.000 1.221 75 P CA 0.136 63.075 63.100 -0.268 0.000 0.788 75 P CB 0.717 32.282 31.700 -0.225 0.000 0.904 76 C N 0.773 119.983 119.300 -0.150 0.000 2.440 76 C HA 0.032 4.493 4.460 0.002 0.000 0.278 76 C C 0.827 175.794 174.990 -0.038 0.000 1.295 76 C CA 1.565 60.510 59.018 -0.121 0.000 1.738 76 C CB -1.522 26.181 27.740 -0.063 0.000 1.987 76 C HN 0.734 nan 8.230 nan 0.000 0.492 77 S N -0.853 114.879 115.700 0.053 0.000 2.565 77 S HA 0.669 5.140 4.470 0.002 0.000 0.269 77 S C -1.397 173.344 174.600 0.236 0.000 1.153 77 S CA -0.690 57.626 58.200 0.194 0.000 0.835 77 S CB 0.871 64.252 63.200 0.301 0.000 1.122 77 S HN 0.123 nan 8.310 nan 0.000 0.462 78 I N 3.129 123.868 120.570 0.281 0.000 2.354 78 I HA 0.485 4.657 4.170 0.002 0.000 0.292 78 I C 0.904 177.263 176.117 0.403 0.000 0.989 78 I CA -0.369 61.081 61.300 0.249 0.000 1.188 78 I CB 1.480 39.581 38.000 0.168 0.000 1.342 78 I HN 0.960 nan 8.210 nan 0.000 0.457 79 H N 2.403 121.574 119.070 0.167 0.000 3.535 79 H HA 0.330 4.887 4.556 0.002 0.000 0.260 79 H C -0.693 174.657 175.328 0.037 0.000 1.173 79 H CA -0.246 55.894 56.048 0.154 0.000 1.168 79 H CB 0.660 30.344 29.762 -0.130 0.000 1.568 79 H HN 0.419 nan 8.280 nan 0.000 0.602 80 D N 1.383 121.486 120.400 -0.496 0.000 2.620 80 D HA 0.211 4.852 4.640 0.002 0.000 0.252 80 D C 1.018 177.219 176.300 -0.166 0.000 1.207 80 D CA -0.543 53.229 54.000 -0.381 0.000 0.884 80 D CB 1.571 42.014 40.800 -0.594 0.000 1.262 80 D HN 0.104 nan 8.370 nan 0.000 0.552 81 L N 2.376 123.562 121.223 -0.062 0.000 2.156 81 L HA -0.069 4.273 4.340 0.002 0.000 0.208 81 L C 1.592 178.464 176.870 0.003 0.000 1.095 81 L CA 0.804 55.640 54.840 -0.006 0.000 0.770 81 L CB -0.098 41.973 42.059 0.021 0.000 0.914 81 L HN 0.347 nan 8.230 nan 0.000 0.439 82 E N 0.861 121.066 120.200 0.009 0.000 2.047 82 E HA -0.126 4.225 4.350 0.002 0.000 0.191 82 E C 2.314 178.964 176.600 0.083 0.000 0.987 82 E CA 1.404 57.838 56.400 0.056 0.000 0.799 82 E CB -0.356 29.397 29.700 0.088 0.000 0.752 82 E HN 0.387 nan 8.360 nan 0.000 0.449 83 A N 0.788 123.616 122.820 0.013 0.000 1.969 83 A HA 0.033 4.354 4.320 0.002 0.000 0.218 83 A C 2.303 179.827 177.584 -0.100 0.000 1.169 83 A CA 1.606 53.547 52.037 -0.160 0.000 0.635 83 A CB -0.633 17.998 19.000 -0.615 0.000 0.810 83 A HN 0.258 nan 8.150 nan 0.000 0.445 84 A N -1.002 121.775 122.820 -0.071 0.000 1.930 84 A HA -0.123 4.198 4.320 0.002 0.000 0.217 84 A C 2.120 179.741 177.584 0.060 0.000 1.175 84 A CA 1.917 53.949 52.037 -0.008 0.000 0.627 84 A CB -0.401 18.598 19.000 -0.003 0.000 0.815 84 A HN 0.490 nan 8.150 nan 0.000 0.443 85 Q N 0.069 119.894 119.800 0.041 0.000 2.119 85 Q HA -0.154 4.188 4.340 0.002 0.000 0.201 85 Q C 1.905 177.918 176.000 0.021 0.000 0.972 85 Q CA 2.143 57.968 55.803 0.037 0.000 0.847 85 Q CB -0.300 28.457 28.738 0.031 0.000 0.903 85 Q HN 0.767 nan 8.270 nan 0.000 0.433 86 E N -1.493 118.727 120.200 0.034 0.000 2.072 86 E HA -0.211 4.141 4.350 0.002 0.000 0.191 86 E C 1.729 178.280 176.600 -0.081 0.000 0.985 86 E CA 0.897 57.295 56.400 -0.004 0.000 0.801 86 E CB -0.267 29.477 29.700 0.074 0.000 0.750 86 E HN 0.532 nan 8.360 nan 0.000 0.452 87 Y N 0.763 120.970 120.300 -0.154 0.000 2.145 87 Y HA -0.228 4.323 4.550 0.001 0.000 0.286 87 Y C 2.059 177.832 175.900 -0.211 0.000 1.145 87 Y CA 1.854 59.827 58.100 -0.212 0.000 1.148 87 Y CB -0.515 37.879 38.460 -0.110 0.000 0.981 87 Y HN 0.130 nan 8.280 nan 0.000 0.507 88 A N 0.555 123.396 122.820 0.034 0.000 1.883 88 A HA -0.196 4.126 4.320 0.002 0.000 0.217 88 A C 2.188 179.683 177.584 -0.147 0.000 1.186 88 A CA 1.866 53.891 52.037 -0.022 0.000 0.624 88 A CB -1.103 17.920 19.000 0.039 0.000 0.822 88 A HN 0.496 nan 8.150 nan 0.000 0.444 89 L N -0.429 120.703 121.223 -0.151 0.000 2.042 89 L HA -0.170 4.171 4.340 0.002 0.000 0.210 89 L C 2.699 179.414 176.870 -0.258 0.000 1.076 89 L CA 1.964 56.708 54.840 -0.160 0.000 0.749 89 L CB -1.368 40.614 42.059 -0.127 0.000 0.893 89 L HN 0.470 nan 8.230 nan 0.000 0.432 90 R N -0.715 119.509 120.500 -0.461 0.000 2.070 90 R HA -0.201 4.140 4.340 0.002 0.000 0.233 90 R C 2.147 178.116 176.300 -0.553 0.000 1.137 90 R CA 1.144 56.818 56.100 -0.710 0.000 0.945 90 R CB -0.679 28.726 30.300 -1.492 0.000 0.845 90 R HN 0.163 nan 8.270 nan 0.000 0.430 91 L N 1.821 122.688 121.223 -0.595 0.000 2.042 91 L HA -0.202 4.139 4.340 0.002 0.000 0.210 91 L C 2.226 179.067 176.870 -0.048 0.000 1.076 91 L CA 1.860 56.603 54.840 -0.161 0.000 0.749 91 L CB -0.435 41.508 42.059 -0.193 0.000 0.893 91 L HN -0.050 nan 8.230 nan 0.000 0.432 92 K N 0.314 120.658 120.400 -0.093 0.000 2.147 92 K HA -0.211 4.111 4.320 0.002 0.000 0.205 92 K C 1.912 178.496 176.600 -0.027 0.000 1.049 92 K CA 2.002 58.261 56.287 -0.046 0.000 0.936 92 K CB -0.145 32.323 32.500 -0.052 0.000 0.722 92 K HN 0.548 nan 8.250 nan 0.000 0.446 93 K N 0.287 120.666 120.400 -0.035 0.000 2.098 93 K HA 0.009 4.330 4.320 0.002 0.000 0.203 93 K C 1.900 178.517 176.600 0.028 0.000 1.051 93 K CA 0.959 57.241 56.287 -0.009 0.000 0.957 93 K CB -0.816 31.672 32.500 -0.021 0.000 0.738 93 K HN 0.083 nan 8.250 nan 0.000 0.447 94 L N 1.210 122.478 121.223 0.074 0.000 2.265 94 L HA -0.025 4.317 4.340 0.002 0.000 0.215 94 L C 1.970 178.876 176.870 0.061 0.000 1.117 94 L CA 1.904 56.811 54.840 0.111 0.000 0.782 94 L CB -0.709 41.499 42.059 0.247 0.000 0.914 94 L HN 0.536 nan 8.230 nan 0.000 0.441 95 S N -0.380 115.347 115.700 0.044 0.000 2.377 95 S HA -0.155 4.317 4.470 0.002 0.000 0.223 95 S C 1.454 176.059 174.600 0.009 0.000 1.030 95 S CA 1.249 59.461 58.200 0.020 0.000 0.970 95 S CB -0.018 63.190 63.200 0.012 0.000 0.830 95 S HN 0.494 nan 8.310 nan 0.000 0.473 96 D N 1.040 121.444 120.400 0.006 0.000 2.182 96 D HA -0.108 4.533 4.640 0.002 0.000 0.201 96 D C 1.953 178.255 176.300 0.004 0.000 0.986 96 D CA 1.370 55.371 54.000 0.002 0.000 0.847 96 D CB -0.122 40.677 40.800 -0.001 0.000 0.942 96 D HN 0.684 nan 8.370 nan 0.000 0.467 97 E N 0.156 120.362 120.200 0.009 0.000 2.046 97 E HA -0.082 4.270 4.350 0.002 0.000 0.190 97 E C 1.466 178.069 176.600 0.005 0.000 0.982 97 E CA 0.587 56.992 56.400 0.009 0.000 0.800 97 E CB 0.013 29.723 29.700 0.015 0.000 0.756 97 E HN 0.259 nan 8.360 nan 0.000 0.449 98 L N 1.565 122.791 121.223 0.005 0.000 2.612 98 L HA 0.101 4.442 4.340 0.002 0.000 0.230 98 L C 2.052 178.918 176.870 -0.006 0.000 1.140 98 L CA 0.169 55.008 54.840 -0.002 0.000 0.896 98 L CB -0.230 41.827 42.059 -0.003 0.000 1.065 98 L HN 0.150 nan 8.230 nan 0.000 0.447 99 K N 0.366 120.764 120.400 -0.005 0.000 2.520 99 K HA -0.085 4.236 4.320 0.002 0.000 0.197 99 K C 1.670 178.264 176.600 -0.010 0.000 1.043 99 K CA 1.270 57.551 56.287 -0.008 0.000 0.944 99 K CB -0.265 32.231 32.500 -0.007 0.000 0.770 99 K HN 0.220 nan 8.250 nan 0.000 0.480 100 G N 0.667 109.461 108.800 -0.009 0.000 2.683 100 G HA2 -0.082 3.879 3.960 0.002 0.000 0.213 100 G HA3 -0.082 3.879 3.960 0.002 0.000 0.213 100 G C 0.805 175.698 174.900 -0.011 0.000 1.142 100 G CA 0.289 45.384 45.100 -0.009 0.000 0.793 100 G HN 0.311 nan 8.290 nan 0.000 0.534 101 D N -0.572 119.820 120.400 -0.013 0.000 2.473 101 D HA 0.217 4.859 4.640 0.002 0.000 0.230 101 D C 0.466 176.754 176.300 -0.020 0.000 1.097 101 D CA 0.179 54.170 54.000 -0.014 0.000 0.861 101 D CB 1.268 42.062 40.800 -0.011 0.000 1.114 101 D HN 0.200 nan 8.370 nan 0.000 0.500 102 L N 0.245 121.455 121.223 -0.022 0.000 2.422 102 L HA 0.360 4.701 4.340 0.002 0.000 0.264 102 L C -0.436 176.413 176.870 -0.034 0.000 0.984 102 L CA -0.671 54.150 54.840 -0.031 0.000 0.819 102 L CB 2.753 44.794 42.059 -0.030 0.000 1.330 102 L HN -0.279 nan 8.230 nan 0.000 0.410 103 S N 3.000 118.671 115.700 -0.048 0.000 2.448 103 S HA 0.647 5.118 4.470 0.002 0.000 0.320 103 S C -0.563 174.002 174.600 -0.058 0.000 1.071 103 S CA -0.436 57.735 58.200 -0.049 0.000 1.113 103 S CB 0.079 63.244 63.200 -0.058 0.000 0.972 103 S HN 0.407 nan 8.310 nan 0.000 0.465 104 I N 5.825 126.370 120.570 -0.042 0.000 2.359 104 I HA 0.496 4.668 4.170 0.002 0.000 0.294 104 I C -0.348 175.748 176.117 -0.034 0.000 0.987 104 I CA -0.595 60.682 61.300 -0.038 0.000 1.225 104 I CB 1.517 39.510 38.000 -0.012 0.000 1.366 104 I HN 0.480 nan 8.210 nan 0.000 0.466 105 I N 6.185 126.728 120.570 -0.046 0.000 2.498 105 I HA 0.363 4.534 4.170 0.002 0.000 0.290 105 I C -0.281 175.837 176.117 0.002 0.000 1.032 105 I CA -0.621 60.658 61.300 -0.034 0.000 1.073 105 I CB 2.113 40.076 38.000 -0.061 0.000 1.251 105 I HN 0.567 nan 8.210 nan 0.000 0.426 106 M N 5.769 125.388 119.600 0.032 0.000 2.211 106 M HA 0.346 4.828 4.480 0.002 0.000 0.356 106 M C -0.161 176.195 176.300 0.093 0.000 1.216 106 M CA -0.225 55.129 55.300 0.090 0.000 1.134 106 M CB 0.611 33.282 32.600 0.118 0.000 1.564 106 M HN 0.489 nan 8.290 nan 0.000 0.463 107 R N 3.674 124.238 120.500 0.106 0.000 2.343 107 R HA 0.309 4.650 4.340 0.002 0.000 0.326 107 R C -0.636 175.772 176.300 0.181 0.000 1.055 107 R CA -0.027 56.175 56.100 0.169 0.000 0.961 107 R CB 0.312 30.555 30.300 -0.094 0.000 0.978 107 R HN 0.719 nan 8.270 nan 0.000 0.443 108 A N 4.946 127.947 122.820 0.301 0.000 3.105 108 A HA 0.240 4.562 4.320 0.002 0.000 0.336 108 A C -1.184 176.646 177.584 0.411 0.000 1.042 108 A CA -0.585 51.596 52.037 0.241 0.000 0.851 108 A CB 0.263 19.288 19.000 0.042 0.000 1.068 108 A HN 0.554 nan 8.150 nan 0.000 0.477 109 Y N 1.428 121.792 120.300 0.106 0.000 2.359 109 Y HA 0.265 4.817 4.550 0.003 0.000 0.334 109 Y C 0.988 176.938 175.900 0.082 0.000 1.058 109 Y CA -0.742 57.417 58.100 0.098 0.000 1.244 109 Y CB 0.970 39.470 38.460 0.066 0.000 1.187 109 Y HN 0.413 nan 8.280 nan 0.000 0.510 110 L N 2.330 123.624 121.223 0.119 0.000 2.766 110 L HA 0.291 4.633 4.340 0.002 0.000 0.242 110 L C -0.117 176.681 176.870 -0.121 0.000 1.136 110 L CA 0.408 55.249 54.840 0.001 0.000 0.933 110 L CB -0.330 41.700 42.059 -0.047 0.000 1.241 110 L HN 0.585 nan 8.230 nan 0.000 0.522 111 E N 0.876 121.020 120.200 -0.092 0.000 2.263 111 E HA 0.424 4.776 4.350 0.002 0.000 0.268 111 E C -0.723 175.835 176.600 -0.071 0.000 0.884 111 E CA -0.656 55.665 56.400 -0.132 0.000 0.766 111 E CB 2.369 32.003 29.700 -0.109 0.000 1.196 111 E HN -0.163 nan 8.360 nan 0.000 0.416 112 K N 2.844 123.177 120.400 -0.112 0.000 2.376 112 K HA 0.413 4.734 4.320 0.002 0.000 0.257 112 K C -2.607 173.975 176.600 -0.029 0.000 0.939 112 K CA -2.296 53.971 56.287 -0.032 0.000 0.809 112 K CB 1.989 34.470 32.500 -0.032 0.000 1.121 112 K HN 0.355 nan 8.250 nan 0.000 0.425 113 P HA 0.273 nan 4.420 nan 0.000 0.287 113 P C -0.517 176.792 177.300 0.015 0.000 1.294 113 P CA -0.554 62.543 63.100 -0.005 0.000 0.776 113 P CB 0.870 32.559 31.700 -0.017 0.000 0.889 114 R N 2.159 122.667 120.500 0.014 0.000 2.573 114 R HA 0.331 4.672 4.340 0.002 0.000 0.272 114 R C 1.378 177.693 176.300 0.026 0.000 1.009 114 R CA -0.546 55.572 56.100 0.030 0.000 1.059 114 R CB -0.491 29.831 30.300 0.037 0.000 1.112 114 R HN 0.368 nan 8.270 nan 0.000 0.517 115 T N 0.260 114.833 114.554 0.032 0.000 2.867 115 T HA -0.106 4.246 4.350 0.002 0.000 0.268 115 T C 1.207 175.920 174.700 0.022 0.000 1.057 115 T CA 2.086 64.202 62.100 0.027 0.000 1.136 115 T CB 0.150 69.037 68.868 0.032 0.000 0.874 115 T HN 0.833 nan 8.240 nan 0.000 0.466 116 T N -1.571 112.999 114.554 0.026 0.000 3.560 116 T HA 0.377 4.728 4.350 0.002 0.000 0.217 116 T C 0.147 174.865 174.700 0.029 0.000 0.934 116 T CA 0.212 62.326 62.100 0.023 0.000 1.074 116 T CB 0.015 68.896 68.868 0.023 0.000 1.156 116 T HN 0.243 nan 8.240 nan 0.000 0.342 117 V N -0.838 119.100 119.914 0.040 0.000 3.130 117 V HA 0.983 5.104 4.120 0.002 0.000 0.310 117 V C 0.018 176.156 176.094 0.073 0.000 1.158 117 V CA -0.166 62.167 62.300 0.055 0.000 1.029 117 V CB 1.019 32.875 31.823 0.056 0.000 1.057 117 V HN 1.683 nan 8.190 nan 0.000 0.436 118 G N -0.497 108.363 108.800 0.101 0.000 2.369 118 G HA2 0.225 4.186 3.960 0.002 0.000 0.307 118 G HA3 0.225 4.186 3.960 0.002 0.000 0.307 118 G C -1.798 173.212 174.900 0.184 0.000 1.327 118 G CA -0.358 44.822 45.100 0.133 0.000 0.963 118 G HN 1.910 nan 8.290 nan 0.000 0.590 119 W N 1.876 123.181 121.300 0.009 0.000 2.417 119 W HA 0.496 5.158 4.660 0.003 0.000 0.332 119 W C 1.268 177.799 176.519 0.020 0.000 1.413 119 W CA 0.145 57.486 57.345 -0.006 0.000 1.299 119 W CB 0.566 29.999 29.460 -0.045 0.000 1.304 119 W HN 0.507 nan 8.180 nan 0.000 0.565 120 K N 4.864 125.030 120.400 -0.390 0.000 2.444 120 K HA 0.326 4.647 4.320 0.002 0.000 0.193 120 K C 0.832 176.985 176.600 -0.745 0.000 1.024 120 K CA 0.634 56.676 56.287 -0.408 0.000 1.077 120 K CB 0.018 32.409 32.500 -0.182 0.000 0.833 120 K HN 0.713 nan 8.250 nan 0.000 0.517 121 G N 0.445 108.226 108.800 -1.698 0.000 2.353 121 G HA2 -0.184 3.777 3.960 0.002 0.000 0.615 121 G HA3 -0.184 3.777 3.960 0.002 0.000 0.615 121 G C -0.190 174.103 174.900 -1.011 0.000 1.280 121 G CA -0.664 43.471 45.100 -1.608 0.000 1.000 121 G HN -0.009 nan 8.290 nan 0.000 0.516 122 L N 0.431 121.455 121.223 -0.332 0.000 2.017 122 L HA 0.174 4.516 4.340 0.002 0.000 0.208 122 L C 2.811 179.667 176.870 -0.024 0.000 1.073 122 L CA 2.498 57.379 54.840 0.067 0.000 0.745 122 L CB -0.797 41.329 42.059 0.112 0.000 0.894 122 L HN 0.643 nan 8.230 nan 0.000 0.432 123 I N -0.393 120.107 120.570 -0.117 0.000 2.142 123 I HA -0.317 3.854 4.170 0.002 0.000 0.240 123 I C 2.417 178.483 176.117 -0.086 0.000 1.078 123 I CA 1.716 62.943 61.300 -0.122 0.000 1.343 123 I CB -0.570 37.330 38.000 -0.166 0.000 1.046 123 I HN 0.458 nan 8.210 nan 0.000 0.405 124 N N 0.181 118.816 118.700 -0.107 0.000 2.188 124 N HA -0.176 4.565 4.740 0.002 0.000 0.184 124 N C 0.142 175.681 175.510 0.049 0.000 1.018 124 N CA 1.427 54.467 53.050 -0.018 0.000 0.858 124 N CB 0.230 38.689 38.487 -0.046 0.000 0.989 124 N HN 0.240 nan 8.380 nan 0.000 0.426 125 D N -0.994 119.397 120.400 -0.015 0.000 2.934 125 D HA 0.192 4.833 4.640 0.002 0.000 0.249 125 D C -1.947 174.491 176.300 0.230 0.000 1.293 125 D CA -1.229 52.778 54.000 0.012 0.000 0.812 125 D CB 1.018 41.723 40.800 -0.159 0.000 1.439 125 D HN 0.045 nan 8.370 nan 0.000 0.555 126 P HA -0.132 nan 4.420 nan 0.000 0.216 126 P C 0.515 177.892 177.300 0.127 0.000 1.150 126 P CA 1.038 64.239 63.100 0.167 0.000 0.843 126 P CB 0.465 32.210 31.700 0.075 0.000 0.787 127 D N 0.035 120.468 120.400 0.055 0.000 2.363 127 D HA 0.008 4.650 4.640 0.002 0.000 0.226 127 D C 0.732 177.003 176.300 -0.047 0.000 1.020 127 D CA 0.432 54.432 54.000 0.000 0.000 0.892 127 D CB -0.279 40.511 40.800 -0.017 0.000 0.900 127 D HN 0.093 nan 8.370 nan 0.000 0.531 128 V N 0.546 120.449 119.914 -0.018 0.000 5.746 128 V HA -0.298 3.824 4.120 0.002 0.000 0.220 128 V C 0.039 176.028 176.094 -0.176 0.000 0.688 128 V CA 1.393 63.584 62.300 -0.182 0.000 0.550 128 V CB -2.834 28.663 31.823 -0.544 0.000 0.219 128 V HN 0.656 nan 8.190 nan 0.000 0.512 129 N N -0.149 118.461 118.700 -0.150 0.000 2.228 129 N HA 0.132 4.873 4.740 0.002 0.000 0.237 129 N C 0.242 175.662 175.510 -0.150 0.000 1.382 129 N CA -0.232 52.742 53.050 -0.127 0.000 0.787 129 N CB 0.282 38.719 38.487 -0.084 0.000 1.320 129 N HN 0.549 nan 8.380 nan 0.000 0.507 130 N N 0.933 119.435 118.700 -0.329 0.000 2.754 130 N HA -0.141 4.601 4.740 0.002 0.000 0.248 130 N C 0.391 175.808 175.510 -0.155 0.000 1.093 130 N CA 1.668 54.452 53.050 -0.443 0.000 0.699 130 N CB -1.345 37.149 38.487 0.011 0.000 1.016 130 N HN 0.762 nan 8.380 nan 0.000 0.552 131 T N -4.464 109.960 114.554 -0.216 0.000 2.990 131 T HA 0.193 4.545 4.350 0.002 0.000 0.250 131 T C 0.704 175.513 174.700 0.183 0.000 1.041 131 T CA -0.085 62.044 62.100 0.049 0.000 1.010 131 T CB -0.224 68.649 68.868 0.008 0.000 1.003 131 T HN 0.197 nan 8.240 nan 0.000 0.499 132 F N 2.280 122.255 119.950 0.041 0.000 2.783 132 F HA -0.150 4.378 4.527 0.003 0.000 0.222 132 F C 0.527 176.333 175.800 0.010 0.000 1.028 132 F CA -0.144 57.870 58.000 0.025 0.000 0.862 132 F CB -2.317 36.688 39.000 0.007 0.000 0.744 132 F HN 0.272 nan 8.300 nan 0.000 0.850 133 N N 1.975 120.741 118.700 0.110 0.000 3.050 133 N HA 0.168 4.910 4.740 0.002 0.000 0.289 133 N C 1.271 176.807 175.510 0.044 0.000 1.209 133 N CA 0.075 53.168 53.050 0.071 0.000 1.154 133 N CB -0.125 38.387 38.487 0.041 0.000 1.444 133 N HN 0.579 nan 8.380 nan 0.000 0.529 134 I N 0.539 121.140 120.570 0.050 0.000 2.248 134 I HA -0.346 3.826 4.170 0.002 0.000 0.248 134 I C 1.858 177.942 176.117 -0.054 0.000 1.107 134 I CA 0.795 62.091 61.300 -0.005 0.000 1.373 134 I CB -0.102 37.894 38.000 -0.007 0.000 1.055 134 I HN 0.426 nan 8.210 nan 0.000 0.418 135 N N 0.930 119.613 118.700 -0.029 0.000 2.120 135 N HA -0.222 4.519 4.740 0.002 0.000 0.188 135 N C 1.847 177.333 175.510 -0.040 0.000 1.024 135 N CA 1.300 54.326 53.050 -0.039 0.000 0.852 135 N CB -0.229 38.258 38.487 -0.001 0.000 1.003 135 N HN 0.401 nan 8.380 nan 0.000 0.424 136 K N 0.604 120.994 120.400 -0.017 0.000 2.155 136 K HA -0.045 4.276 4.320 0.002 0.000 0.203 136 K C 1.952 178.536 176.600 -0.027 0.000 1.052 136 K CA 1.067 57.347 56.287 -0.012 0.000 0.948 136 K CB -0.194 32.309 32.500 0.005 0.000 0.728 136 K HN 0.104 nan 8.250 nan 0.000 0.448 137 G N 1.462 110.239 108.800 -0.039 0.000 2.421 137 G HA2 -0.228 3.734 3.960 0.002 0.000 0.216 137 G HA3 -0.228 3.734 3.960 0.002 0.000 0.216 137 G C 1.447 176.280 174.900 -0.112 0.000 1.171 137 G CA 0.666 45.732 45.100 -0.055 0.000 0.775 137 G HN 0.208 nan 8.290 nan 0.000 0.543 138 L N 0.011 121.135 121.223 -0.166 0.000 2.131 138 L HA -0.112 4.229 4.340 0.002 0.000 0.210 138 L C 3.153 179.937 176.870 -0.143 0.000 1.092 138 L CA 1.109 55.806 54.840 -0.239 0.000 0.759 138 L CB -0.372 41.443 42.059 -0.407 0.000 0.903 138 L HN 0.287 nan 8.230 nan 0.000 0.435 139 Q N -0.730 119.021 119.800 -0.080 0.000 2.046 139 Q HA -0.144 4.197 4.340 0.002 0.000 0.200 139 Q C 2.449 178.428 176.000 -0.036 0.000 0.975 139 Q CA 1.716 57.498 55.803 -0.035 0.000 0.836 139 Q CB -0.134 28.597 28.738 -0.012 0.000 0.896 139 Q HN 0.434 nan 8.270 nan 0.000 0.428 140 S N 1.168 116.846 115.700 -0.037 0.000 2.356 140 S HA -0.176 4.295 4.470 0.002 0.000 0.223 140 S C 2.162 176.733 174.600 -0.047 0.000 1.032 140 S CA 1.046 59.235 58.200 -0.019 0.000 1.005 140 S CB -0.426 62.775 63.200 0.000 0.000 0.867 140 S HN 0.503 nan 8.310 nan 0.000 0.449 141 A N 1.823 124.571 122.820 -0.120 0.000 1.892 141 A HA -0.207 4.115 4.320 0.002 0.000 0.218 141 A C 2.120 179.491 177.584 -0.354 0.000 1.188 141 A CA 1.985 53.862 52.037 -0.266 0.000 0.631 141 A CB -0.604 18.180 19.000 -0.360 0.000 0.822 141 A HN 0.447 nan 8.150 nan 0.000 0.447 142 R N -1.300 119.067 120.500 -0.223 0.000 2.115 142 R HA -0.137 4.204 4.340 0.002 0.000 0.226 142 R C 2.377 178.689 176.300 0.020 0.000 1.100 142 R CA 1.545 57.575 56.100 -0.117 0.000 0.980 142 R CB -0.193 30.085 30.300 -0.037 0.000 0.875 142 R HN 0.556 nan 8.270 nan 0.000 0.445 143 Q N 0.712 120.523 119.800 0.018 0.000 2.079 143 Q HA -0.143 4.199 4.340 0.002 0.000 0.200 143 Q C 1.937 177.995 176.000 0.097 0.000 0.974 143 Q CA 1.494 57.329 55.803 0.053 0.000 0.840 143 Q CB -0.355 28.404 28.738 0.035 0.000 0.898 143 Q HN 0.351 nan 8.270 nan 0.000 0.430 144 L N -0.420 120.869 121.223 0.111 0.000 2.013 144 L HA -0.150 4.191 4.340 0.002 0.000 0.212 144 L C 1.885 178.935 176.870 0.299 0.000 1.073 144 L CA 1.849 56.798 54.840 0.182 0.000 0.753 144 L CB -0.795 41.388 42.059 0.206 0.000 0.890 144 L HN 0.223 nan 8.230 nan 0.000 0.432 145 F N -0.184 119.780 119.950 0.022 0.000 2.126 145 F HA -0.178 4.350 4.527 0.002 0.000 0.299 145 F C 2.592 178.404 175.800 0.020 0.000 1.096 145 F CA 1.728 59.740 58.000 0.020 0.000 1.255 145 F CB -1.448 37.561 39.000 0.015 0.000 0.997 145 F HN 0.214 nan 8.300 nan 0.000 0.479 146 V N -1.292 118.754 119.914 0.220 0.000 2.427 146 V HA -0.192 3.930 4.120 0.002 0.000 0.248 146 V C 2.134 178.278 176.094 0.083 0.000 1.051 146 V CA 1.921 64.294 62.300 0.122 0.000 1.048 146 V CB -0.869 31.011 31.823 0.096 0.000 0.666 146 V HN 0.197 nan 8.190 nan 0.000 0.456 147 N N 1.223 119.976 118.700 0.088 0.000 2.084 147 N HA -0.076 4.665 4.740 0.002 0.000 0.190 147 N C 1.829 177.366 175.510 0.044 0.000 1.030 147 N CA 2.200 55.286 53.050 0.059 0.000 0.849 147 N CB -0.586 37.938 38.487 0.062 0.000 1.012 147 N HN 0.511 nan 8.380 nan 0.000 0.423 148 L N 0.560 121.811 121.223 0.048 0.000 2.005 148 L HA -0.124 4.218 4.340 0.002 0.000 0.207 148 L C 2.535 179.402 176.870 -0.005 0.000 1.072 148 L CA 1.696 56.545 54.840 0.016 0.000 0.744 148 L CB -1.197 40.859 42.059 -0.005 0.000 0.895 148 L HN 0.312 nan 8.230 nan 0.000 0.433 149 T N -3.372 111.174 114.554 -0.012 0.000 2.915 149 T HA -0.210 4.142 4.350 0.002 0.000 0.269 149 T C 1.626 176.328 174.700 0.002 0.000 1.071 149 T CA 1.373 63.463 62.100 -0.017 0.000 1.132 149 T CB -0.650 68.207 68.868 -0.019 0.000 0.878 149 T HN 0.362 nan 8.240 nan 0.000 0.479 150 N N 1.734 120.443 118.700 0.015 0.000 2.453 150 N HA -0.055 4.686 4.740 0.002 0.000 0.183 150 N C 1.740 177.254 175.510 0.008 0.000 1.041 150 N CA 1.280 54.339 53.050 0.016 0.000 0.900 150 N CB -0.191 38.310 38.487 0.024 0.000 0.961 150 N HN 0.800 nan 8.380 nan 0.000 0.443 151 I N -4.044 116.527 120.570 0.002 0.000 3.875 151 I HA 0.387 4.559 4.170 0.002 0.000 0.329 151 I C 0.941 177.053 176.117 -0.008 0.000 1.295 151 I CA 0.262 61.560 61.300 -0.004 0.000 1.129 151 I CB 0.151 38.145 38.000 -0.010 0.000 1.008 151 I HN 0.002 nan 8.210 nan 0.000 0.413 152 G N 2.054 110.850 108.800 -0.006 0.000 2.141 152 G HA2 -0.245 3.717 3.960 0.002 0.000 0.231 152 G HA3 -0.245 3.717 3.960 0.002 0.000 0.231 152 G C -0.370 174.523 174.900 -0.013 0.000 0.984 152 G CA 0.138 45.233 45.100 -0.008 0.000 0.660 152 G HN 0.399 nan 8.290 nan 0.000 0.525 153 L N 1.640 122.853 121.223 -0.016 0.000 2.280 153 L HA 0.730 5.071 4.340 0.002 0.000 0.287 153 L C -2.145 174.705 176.870 -0.033 0.000 1.023 153 L CA -2.459 52.370 54.840 -0.020 0.000 0.819 153 L CB 1.237 43.286 42.059 -0.015 0.000 1.212 153 L HN -0.121 nan 8.230 nan 0.000 0.420 154 P HA 0.299 nan 4.420 nan 0.000 0.272 154 P C -0.947 176.307 177.300 -0.076 0.000 1.223 154 P CA -0.026 63.042 63.100 -0.054 0.000 0.784 154 P CB 0.651 32.330 31.700 -0.035 0.000 0.923 155 I N -1.984 118.504 120.570 -0.137 0.000 2.934 155 I HA 0.934 5.105 4.170 0.002 0.000 0.306 155 I C -0.477 175.548 176.117 -0.154 0.000 1.110 155 I CA -1.082 60.109 61.300 -0.183 0.000 1.019 155 I CB 2.561 40.319 38.000 -0.404 0.000 1.227 155 I HN 0.377 nan 8.210 nan 0.000 0.434 156 G N 1.077 109.853 108.800 -0.039 0.000 2.660 156 G HA2 0.649 4.610 3.960 0.002 0.000 0.294 156 G HA3 0.649 4.610 3.960 0.002 0.000 0.294 156 G C -1.811 173.124 174.900 0.058 0.000 1.369 156 G CA -0.600 44.571 45.100 0.119 0.000 0.912 156 G HN 0.797 nan 8.290 nan 0.000 0.479 157 S N -0.839 114.756 115.700 -0.176 0.000 2.596 157 S HA 0.496 4.968 4.470 0.002 0.000 0.270 157 S C -1.304 172.826 174.600 -0.783 0.000 1.155 157 S CA -0.651 57.204 58.200 -0.576 0.000 0.827 157 S CB 1.928 65.033 63.200 -0.160 0.000 1.130 157 S HN 0.711 nan 8.310 nan 0.000 0.467 158 E N 2.415 121.937 120.200 -1.130 0.000 2.259 158 E HA 0.202 4.553 4.350 0.002 0.000 0.281 158 E C -0.473 175.941 176.600 -0.311 0.000 1.037 158 E CA -0.446 55.605 56.400 -0.581 0.000 0.854 158 E CB 0.460 29.944 29.700 -0.360 0.000 1.051 158 E HN 0.520 nan 8.360 nan 0.000 0.409 159 M N 6.615 126.086 119.600 -0.216 0.000 2.974 159 M HA 0.050 4.532 4.480 0.002 0.000 0.301 159 M C 0.453 176.752 176.300 -0.002 0.000 1.409 159 M CA 0.003 55.248 55.300 -0.093 0.000 1.515 159 M CB -0.042 32.516 32.600 -0.071 0.000 1.163 159 M HN 0.613 nan 8.290 nan 0.000 0.520 160 L N 1.430 122.646 121.223 -0.011 0.000 2.130 160 L HA 0.247 4.588 4.340 0.002 0.000 0.200 160 L C 0.787 177.736 176.870 0.132 0.000 1.075 160 L CA 1.568 56.451 54.840 0.071 0.000 0.768 160 L CB -0.117 41.936 42.059 -0.010 0.000 0.933 160 L HN 0.440 nan 8.230 nan 0.000 0.451 161 D N -0.645 119.768 120.400 0.021 0.000 2.350 161 D HA 0.030 4.672 4.640 0.002 0.000 0.249 161 D C 0.751 177.025 176.300 -0.044 0.000 1.119 161 D CA 0.735 54.730 54.000 -0.008 0.000 0.886 161 D CB 1.646 42.431 40.800 -0.026 0.000 1.195 161 D HN 0.399 nan 8.370 nan 0.000 0.437 162 T N 0.834 115.335 114.554 -0.088 0.000 3.107 162 T HA 0.147 4.498 4.350 0.002 0.000 0.249 162 T C 1.835 176.520 174.700 -0.026 0.000 1.096 162 T CA 0.099 62.128 62.100 -0.119 0.000 1.012 162 T CB 0.038 68.785 68.868 -0.203 0.000 0.977 162 T HN 0.430 nan 8.240 nan 0.000 0.527 163 I N 1.501 122.080 120.570 0.015 0.000 3.445 163 I HA 0.018 4.189 4.170 0.002 0.000 0.288 163 I C 2.689 178.903 176.117 0.163 0.000 1.198 163 I CA 0.659 62.007 61.300 0.079 0.000 1.417 163 I CB 0.006 38.060 38.000 0.090 0.000 1.205 163 I HN 0.299 nan 8.210 nan 0.000 0.448 164 S N 1.623 117.388 115.700 0.110 0.000 2.419 164 S HA -0.056 4.416 4.470 0.002 0.000 0.235 164 S C -0.551 174.160 174.600 0.184 0.000 1.019 164 S CA 0.809 59.087 58.200 0.129 0.000 0.982 164 S CB -1.746 61.430 63.200 -0.039 0.000 0.789 164 S HN 0.211 nan 8.310 nan 0.000 0.490 165 P HA -0.087 nan 4.420 nan 0.000 0.216 165 P C 1.630 179.004 177.300 0.123 0.000 1.150 165 P CA 1.150 64.321 63.100 0.119 0.000 0.837 165 P CB -0.166 31.590 31.700 0.092 0.000 0.786 166 Q N -1.768 118.084 119.800 0.087 0.000 2.308 166 Q HA -0.185 4.156 4.340 0.002 0.000 0.209 166 Q C 1.692 177.636 176.000 -0.094 0.000 0.985 166 Q CA 1.591 57.372 55.803 -0.037 0.000 0.881 166 Q CB -0.763 27.890 28.738 -0.142 0.000 0.917 166 Q HN 0.495 nan 8.270 nan 0.000 0.443 167 Y N -1.123 119.171 120.300 -0.010 0.000 2.490 167 Y HA 0.051 4.603 4.550 0.003 0.000 0.285 167 Y C 1.751 177.634 175.900 -0.027 0.000 1.117 167 Y CA 0.534 58.619 58.100 -0.025 0.000 1.262 167 Y CB 0.491 38.918 38.460 -0.056 0.000 1.043 167 Y HN -0.017 nan 8.280 nan 0.000 0.553 168 L N -2.302 119.006 121.223 0.141 0.000 3.217 168 L HA 0.392 4.733 4.340 0.002 0.000 0.288 168 L C 2.112 179.105 176.870 0.206 0.000 1.202 168 L CA 0.368 55.282 54.840 0.123 0.000 1.027 168 L CB -0.180 41.851 42.059 -0.046 0.000 1.427 168 L HN -0.035 nan 8.230 nan 0.000 0.600 169 A N 1.664 124.598 122.820 0.191 0.000 1.903 169 A HA -0.294 4.028 4.320 0.002 0.000 0.219 169 A C 1.937 179.654 177.584 0.221 0.000 1.191 169 A CA 2.393 54.586 52.037 0.260 0.000 0.638 169 A CB -0.667 18.482 19.000 0.248 0.000 0.823 169 A HN 0.636 nan 8.150 nan 0.000 0.451 170 D N -0.153 120.342 120.400 0.159 0.000 2.389 170 D HA -0.121 4.521 4.640 0.002 0.000 0.221 170 D C 1.328 177.697 176.300 0.115 0.000 0.974 170 D CA 1.125 55.202 54.000 0.127 0.000 0.923 170 D CB -0.360 40.495 40.800 0.093 0.000 0.892 170 D HN 0.549 nan 8.370 nan 0.000 0.518 171 L N -0.224 121.080 121.223 0.135 0.000 2.781 171 L HA 0.189 4.530 4.340 0.002 0.000 0.245 171 L C 0.440 177.288 176.870 -0.037 0.000 1.118 171 L CA -0.205 54.693 54.840 0.097 0.000 0.918 171 L CB 0.986 43.178 42.059 0.222 0.000 1.246 171 L HN -0.195 nan 8.230 nan 0.000 0.526 172 V N -0.418 119.439 119.914 -0.095 0.000 2.607 172 V HA 0.169 4.291 4.120 0.002 0.000 0.289 172 V C 0.985 176.815 176.094 -0.441 0.000 1.053 172 V CA 0.167 62.241 62.300 -0.378 0.000 0.996 172 V CB 1.679 33.127 31.823 -0.625 0.000 0.995 172 V HN 0.116 nan 8.190 nan 0.000 0.476 173 S N 2.451 117.938 115.700 -0.355 0.000 2.526 173 S HA 0.350 4.822 4.470 0.002 0.000 0.220 173 S C -0.261 174.322 174.600 -0.028 0.000 1.017 173 S CA 0.010 58.128 58.200 -0.137 0.000 0.930 173 S CB 0.226 63.408 63.200 -0.030 0.000 0.856 173 S HN 0.661 nan 8.310 nan 0.000 0.497 174 F N 0.381 120.100 119.950 -0.386 0.000 2.650 174 F HA 0.649 5.177 4.527 0.002 0.000 0.310 174 F C -0.850 174.823 175.800 -0.212 0.000 1.112 174 F CA -0.558 57.372 58.000 -0.117 0.000 0.986 174 F CB 0.807 39.826 39.000 0.032 0.000 1.285 174 F HN -0.060 nan 8.300 nan 0.000 0.440 175 G N 2.831 111.065 108.800 -0.943 0.000 2.566 175 G HA2 0.746 4.707 3.960 0.002 0.000 0.311 175 G HA3 0.746 4.707 3.960 0.002 0.000 0.311 175 G C -1.940 172.223 174.900 -1.228 0.000 1.322 175 G CA -0.588 44.038 45.100 -0.791 0.000 0.969 175 G HN 1.024 nan 8.290 nan 0.000 0.490 176 A N 2.128 124.424 122.820 -0.873 0.000 2.337 176 A HA 0.776 5.097 4.320 0.002 0.000 0.329 176 A C -0.544 176.801 177.584 -0.399 0.000 1.146 176 A CA -0.628 51.072 52.037 -0.563 0.000 0.800 176 A CB 1.007 19.943 19.000 -0.106 0.000 1.220 176 A HN 0.547 nan 8.150 nan 0.000 0.472 177 I N 2.525 122.841 120.570 -0.423 0.000 2.339 177 I HA 0.324 4.496 4.170 0.002 0.000 0.290 177 I C 1.143 177.157 176.117 -0.171 0.000 0.994 177 I CA -0.190 60.922 61.300 -0.313 0.000 1.191 177 I CB 0.578 38.320 38.000 -0.430 0.000 1.343 177 I HN 0.786 nan 8.210 nan 0.000 0.458 178 G N 3.946 112.658 108.800 -0.146 0.000 2.664 178 G HA2 0.274 4.235 3.960 0.002 0.000 0.242 178 G HA3 0.274 4.235 3.960 0.002 0.000 0.242 178 G C 1.009 175.864 174.900 -0.074 0.000 1.225 178 G CA 0.209 45.249 45.100 -0.101 0.000 0.849 178 G HN 0.794 nan 8.290 nan 0.000 0.581 179 A N 0.890 123.677 122.820 -0.056 0.000 1.978 179 A HA -0.107 4.215 4.320 0.002 0.000 0.220 179 A C 2.356 179.918 177.584 -0.037 0.000 1.170 179 A CA 1.470 53.491 52.037 -0.027 0.000 0.636 179 A CB -0.220 18.768 19.000 -0.020 0.000 0.810 179 A HN 0.674 nan 8.150 nan 0.000 0.448 180 R N -0.768 119.696 120.500 -0.060 0.000 2.299 180 R HA 0.012 4.353 4.340 0.002 0.000 0.197 180 R C 1.029 177.259 176.300 -0.117 0.000 0.971 180 R CA 1.294 57.353 56.100 -0.067 0.000 1.030 180 R CB -0.053 30.213 30.300 -0.056 0.000 0.932 180 R HN 0.686 nan 8.270 nan 0.000 0.477 181 T N -5.298 109.151 114.554 -0.176 0.000 3.058 181 T HA 0.101 4.452 4.350 0.002 0.000 0.278 181 T C 1.496 176.097 174.700 -0.165 0.000 0.974 181 T CA -0.215 61.696 62.100 -0.315 0.000 0.893 181 T CB 0.560 68.937 68.868 -0.819 0.000 1.138 181 T HN -0.162 nan 8.240 nan 0.000 0.529 182 T N 2.704 117.240 114.554 -0.031 0.000 2.778 182 T HA -0.093 4.258 4.350 0.002 0.000 0.269 182 T C 1.643 176.355 174.700 0.021 0.000 1.050 182 T CA 1.539 63.708 62.100 0.115 0.000 1.137 182 T CB -0.239 68.702 68.868 0.121 0.000 0.860 182 T HN 0.527 nan 8.240 nan 0.000 0.468 183 E N 0.729 120.917 120.200 -0.021 0.000 2.435 183 E HA 0.064 4.415 4.350 0.002 0.000 0.195 183 E C 0.842 177.430 176.600 -0.021 0.000 1.029 183 E CA -0.185 56.194 56.400 -0.034 0.000 0.865 183 E CB 0.161 29.842 29.700 -0.031 0.000 0.833 183 E HN 0.209 nan 8.360 nan 0.000 0.510 184 S N 0.902 116.603 115.700 0.001 0.000 2.488 184 S HA -0.047 4.424 4.470 0.002 0.000 0.278 184 S C 0.922 175.550 174.600 0.046 0.000 1.259 184 S CA -0.194 58.036 58.200 0.050 0.000 1.061 184 S CB 1.212 64.502 63.200 0.149 0.000 0.910 184 S HN 0.225 nan 8.310 nan 0.000 0.491 185 Q N 4.262 124.054 119.800 -0.014 0.000 2.226 185 Q HA -0.069 4.273 4.340 0.002 0.000 0.204 185 Q C 1.503 177.407 176.000 -0.160 0.000 0.975 185 Q CA 1.454 57.208 55.803 -0.082 0.000 0.866 185 Q CB -0.147 28.547 28.738 -0.073 0.000 0.915 185 Q HN 0.921 nan 8.270 nan 0.000 0.440 186 L N -0.654 120.493 121.223 -0.126 0.000 2.141 186 L HA -0.165 4.177 4.340 0.002 0.000 0.209 186 L C 1.774 178.418 176.870 -0.376 0.000 1.094 186 L CA 1.196 55.863 54.840 -0.287 0.000 0.763 186 L CB -0.428 41.481 42.059 -0.249 0.000 0.908 186 L HN 0.351 nan 8.230 nan 0.000 0.437 187 H N -0.781 118.198 119.070 -0.152 0.000 2.512 187 H HA 0.039 4.597 4.556 0.002 0.000 0.279 187 H C 2.279 177.580 175.328 -0.044 0.000 0.999 187 H CA 0.587 56.576 56.048 -0.098 0.000 1.283 187 H CB 0.146 29.889 29.762 -0.032 0.000 1.421 187 H HN 0.138 nan 8.280 nan 0.000 0.554 188 R N 0.442 120.958 120.500 0.026 0.000 2.093 188 R HA -0.044 4.297 4.340 0.002 0.000 0.224 188 R C 1.738 177.888 176.300 -0.249 0.000 1.101 188 R CA 1.106 57.205 56.100 -0.002 0.000 0.979 188 R CB 0.100 30.331 30.300 -0.113 0.000 0.877 188 R HN 0.475 nan 8.270 nan 0.000 0.441 189 E N 0.736 120.635 120.200 -0.502 0.000 2.072 189 E HA -0.193 4.158 4.350 0.002 0.000 0.191 189 E C 1.934 178.254 176.600 -0.468 0.000 0.985 189 E CA 0.890 56.841 56.400 -0.749 0.000 0.801 189 E CB -0.086 28.887 29.700 -1.211 0.000 0.750 189 E HN 0.116 nan 8.360 nan 0.000 0.452 190 L N 1.142 122.119 121.223 -0.409 0.000 2.017 190 L HA -0.143 4.198 4.340 0.002 0.000 0.208 190 L C 2.286 179.090 176.870 -0.111 0.000 1.073 190 L CA 1.992 56.699 54.840 -0.222 0.000 0.745 190 L CB -0.470 41.443 42.059 -0.245 0.000 0.894 190 L HN 0.041 nan 8.230 nan 0.000 0.432 191 A N -0.721 122.048 122.820 -0.085 0.000 1.933 191 A HA -0.234 4.088 4.320 0.002 0.000 0.218 191 A C 2.454 180.024 177.584 -0.023 0.000 1.175 191 A CA 1.961 53.958 52.037 -0.068 0.000 0.628 191 A CB -1.242 17.784 19.000 0.045 0.000 0.814 191 A HN 0.685 nan 8.150 nan 0.000 0.444 192 S N -1.022 114.708 115.700 0.051 0.000 2.500 192 S HA 0.100 4.571 4.470 0.002 0.000 0.239 192 S C 1.433 176.075 174.600 0.070 0.000 0.989 192 S CA 1.279 59.551 58.200 0.120 0.000 0.951 192 S CB -0.442 62.944 63.200 0.309 0.000 0.759 192 S HN 0.787 nan 8.310 nan 0.000 0.523 193 G N 0.206 109.023 108.800 0.029 0.000 3.377 193 G HA2 0.446 4.407 3.960 0.002 0.000 0.257 193 G HA3 0.446 4.407 3.960 0.002 0.000 0.257 193 G C 0.063 174.894 174.900 -0.114 0.000 1.038 193 G CA -0.513 44.586 45.100 -0.003 0.000 0.809 193 G HN 0.423 nan 8.290 nan 0.000 0.526 194 L N 1.296 122.376 121.223 -0.237 0.000 2.371 194 L HA 0.277 4.619 4.340 0.002 0.000 0.272 194 L C 0.598 177.122 176.870 -0.577 0.000 1.124 194 L CA -0.384 54.138 54.840 -0.530 0.000 0.816 194 L CB 1.759 43.311 42.059 -0.846 0.000 1.129 194 L HN -0.060 nan 8.230 nan 0.000 0.448 195 S N 3.472 118.837 115.700 -0.557 0.000 2.699 195 S HA 0.342 4.813 4.470 0.002 0.000 0.251 195 S C -0.601 173.967 174.600 -0.055 0.000 1.179 195 S CA -0.327 57.742 58.200 -0.217 0.000 1.200 195 S CB -0.859 62.329 63.200 -0.021 0.000 0.848 195 S HN 0.448 nan 8.310 nan 0.000 0.472 196 F N -2.495 117.509 119.950 0.091 0.000 2.741 196 F HA 0.612 5.141 4.527 0.003 0.000 0.311 196 F C -3.544 172.345 175.800 0.149 0.000 1.149 196 F CA -3.092 54.978 58.000 0.117 0.000 0.930 196 F CB -0.090 38.959 39.000 0.082 0.000 1.312 196 F HN -0.278 nan 8.300 nan 0.000 0.450 197 P HA 0.322 nan 4.420 nan 0.000 0.269 197 P C -1.021 176.524 177.300 0.408 0.000 1.209 197 P CA -0.186 63.199 63.100 0.474 0.000 0.776 197 P CB 1.091 33.108 31.700 0.528 0.000 0.876 198 V N 2.504 122.526 119.914 0.181 0.000 2.604 198 V HA 0.679 4.800 4.120 0.002 0.000 0.305 198 V C 0.524 176.299 176.094 -0.533 0.000 1.043 198 V CA -0.482 61.674 62.300 -0.240 0.000 0.888 198 V CB 2.032 33.646 31.823 -0.348 0.000 0.995 198 V HN 0.700 nan 8.190 nan 0.000 0.429 199 G N 3.022 111.370 108.800 -0.754 0.000 2.422 199 G HA2 0.656 4.617 3.960 0.002 0.000 0.317 199 G HA3 0.656 4.617 3.960 0.002 0.000 0.317 199 G C -1.173 173.392 174.900 -0.559 0.000 1.210 199 G CA -0.321 44.213 45.100 -0.943 0.000 0.930 199 G HN 0.408 nan 8.290 nan 0.000 0.468 200 F N 2.688 122.461 119.950 -0.296 0.000 2.405 200 F HA 0.368 4.896 4.527 0.002 0.000 0.355 200 F C 0.943 176.691 175.800 -0.087 0.000 1.121 200 F CA -0.818 57.093 58.000 -0.148 0.000 1.112 200 F CB 1.611 40.550 39.000 -0.103 0.000 1.126 200 F HN 0.029 nan 8.300 nan 0.000 0.481 201 K N 3.470 123.922 120.400 0.088 0.000 2.258 201 K HA 0.104 4.426 4.320 0.002 0.000 0.264 201 K C 0.260 176.909 176.600 0.082 0.000 1.007 201 K CA -0.370 55.957 56.287 0.066 0.000 0.941 201 K CB 0.515 33.021 32.500 0.011 0.000 0.966 201 K HN 0.750 nan 8.250 nan 0.000 0.480 202 N N -0.473 118.271 118.700 0.072 0.000 2.354 202 N HA 0.061 4.802 4.740 0.002 0.000 0.246 202 N C 0.466 175.999 175.510 0.038 0.000 1.285 202 N CA -0.470 52.614 53.050 0.058 0.000 0.925 202 N CB 0.272 38.795 38.487 0.061 0.000 1.174 202 N HN 0.436 nan 8.380 nan 0.000 0.478 203 G N -1.075 107.740 108.800 0.026 0.000 2.614 203 G HA2 0.051 4.013 3.960 0.002 0.000 0.239 203 G HA3 0.051 4.013 3.960 0.002 0.000 0.239 203 G C 1.208 176.120 174.900 0.021 0.000 1.240 203 G CA 0.015 45.124 45.100 0.016 0.000 0.842 203 G HN 0.729 nan 8.290 nan 0.000 0.584 204 T N -1.899 112.665 114.554 0.016 0.000 3.155 204 T HA -0.095 4.257 4.350 0.002 0.000 0.264 204 T C 1.329 176.046 174.700 0.027 0.000 1.160 204 T CA 1.307 63.421 62.100 0.024 0.000 1.075 204 T CB -0.019 68.861 68.868 0.020 0.000 0.921 204 T HN 0.601 nan 8.240 nan 0.000 0.533 205 D N 0.705 121.117 120.400 0.021 0.000 2.339 205 D HA 0.181 4.822 4.640 0.002 0.000 0.217 205 D C 1.625 177.939 176.300 0.023 0.000 1.050 205 D CA 0.499 54.510 54.000 0.020 0.000 0.856 205 D CB -0.614 40.193 40.800 0.013 0.000 0.922 205 D HN 0.532 nan 8.370 nan 0.000 0.518 206 G N 0.529 109.348 108.800 0.030 0.000 2.176 206 G HA2 -0.258 3.704 3.960 0.002 0.000 0.253 206 G HA3 -0.258 3.704 3.960 0.002 0.000 0.253 206 G C 0.438 175.356 174.900 0.030 0.000 0.979 206 G CA 0.602 45.722 45.100 0.035 0.000 0.641 206 G HN 0.790 nan 8.290 nan 0.000 0.530 207 T N -1.676 112.892 114.554 0.024 0.000 2.929 207 T HA 0.710 5.061 4.350 0.002 0.000 0.284 207 T C 1.176 175.890 174.700 0.024 0.000 1.014 207 T CA -0.587 61.526 62.100 0.020 0.000 1.051 207 T CB 1.778 70.654 68.868 0.012 0.000 1.028 207 T HN 0.116 nan 8.240 nan 0.000 0.485 208 L N 1.848 123.086 121.223 0.025 0.000 2.375 208 L HA 0.208 4.550 4.340 0.002 0.000 0.215 208 L C 2.153 179.030 176.870 0.011 0.000 1.108 208 L CA 0.755 55.612 54.840 0.028 0.000 0.830 208 L CB -1.702 40.380 42.059 0.038 0.000 0.959 208 L HN 0.646 nan 8.230 nan 0.000 0.457 209 N N 0.506 119.207 118.700 0.003 0.000 2.073 209 N HA -0.241 4.501 4.740 0.002 0.000 0.199 209 N C 1.926 177.418 175.510 -0.030 0.000 1.023 209 N CA 2.104 55.148 53.050 -0.010 0.000 0.880 209 N CB -0.930 37.552 38.487 -0.009 0.000 1.052 209 N HN 0.367 nan 8.380 nan 0.000 0.449 210 V N -2.201 117.694 119.914 -0.031 0.000 2.490 210 V HA -0.020 4.101 4.120 0.002 0.000 0.250 210 V C 2.071 178.106 176.094 -0.098 0.000 1.061 210 V CA 1.750 64.016 62.300 -0.057 0.000 1.064 210 V CB -1.222 30.578 31.823 -0.039 0.000 0.670 210 V HN 0.335 nan 8.190 nan 0.000 0.461 211 A N 0.305 123.090 122.820 -0.059 0.000 1.929 211 A HA -0.001 4.320 4.320 0.002 0.000 0.216 211 A C 2.341 179.850 177.584 -0.125 0.000 1.176 211 A CA 1.866 53.862 52.037 -0.069 0.000 0.628 211 A CB -0.687 18.335 19.000 0.037 0.000 0.816 211 A HN 0.444 nan 8.150 nan 0.000 0.444 212 V N 0.747 120.621 119.914 -0.066 0.000 2.358 212 V HA -0.206 3.916 4.120 0.002 0.000 0.246 212 V C 2.075 178.111 176.094 -0.097 0.000 1.047 212 V CA 2.148 64.418 62.300 -0.050 0.000 1.035 212 V CB -0.766 31.051 31.823 -0.010 0.000 0.658 212 V HN 0.496 nan 8.190 nan 0.000 0.452 213 D N 0.740 121.074 120.400 -0.111 0.000 2.144 213 D HA -0.130 4.512 4.640 0.002 0.000 0.199 213 D C 2.233 178.404 176.300 -0.214 0.000 0.984 213 D CA 1.631 55.559 54.000 -0.119 0.000 0.834 213 D CB -0.320 40.421 40.800 -0.097 0.000 0.955 213 D HN 0.446 nan 8.370 nan 0.000 0.465 214 A N 0.509 123.096 122.820 -0.389 0.000 1.902 214 A HA -0.186 4.136 4.320 0.002 0.000 0.217 214 A C 2.542 179.624 177.584 -0.837 0.000 1.181 214 A CA 1.277 52.843 52.037 -0.784 0.000 0.623 214 A CB -0.912 17.263 19.000 -1.375 0.000 0.818 214 A HN 0.343 nan 8.150 nan 0.000 0.443 215 C N -1.007 117.957 119.300 -0.560 0.000 2.446 215 C HA -0.075 4.387 4.460 0.002 0.000 0.277 215 C C 2.903 177.877 174.990 -0.027 0.000 1.275 215 C CA 0.989 59.906 59.018 -0.169 0.000 1.727 215 C CB -1.018 26.725 27.740 0.005 0.000 2.010 215 C HN 0.593 nan 8.230 nan 0.000 0.486 216 Q N 0.899 120.681 119.800 -0.031 0.000 2.050 216 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 216 Q C 2.550 178.655 176.000 0.175 0.000 0.980 216 Q CA 2.084 57.929 55.803 0.070 0.000 0.840 216 Q CB -0.807 27.958 28.738 0.044 0.000 0.898 216 Q HN 0.720 nan 8.270 nan 0.000 0.424 217 A N 1.025 123.886 122.820 0.068 0.000 1.902 217 A HA -0.052 4.269 4.320 0.002 0.000 0.217 217 A C 2.253 180.028 177.584 0.319 0.000 1.181 217 A CA 1.840 53.965 52.037 0.146 0.000 0.623 217 A CB -0.640 18.368 19.000 0.013 0.000 0.818 217 A HN 0.364 nan 8.150 nan 0.000 0.443 218 A N -0.583 122.340 122.820 0.171 0.000 2.172 218 A HA 0.325 4.647 4.320 0.002 0.000 0.216 218 A C 2.168 179.891 177.584 0.232 0.000 1.154 218 A CA 1.450 53.628 52.037 0.236 0.000 0.701 218 A CB -0.627 18.555 19.000 0.302 0.000 0.789 218 A HN 0.967 nan 8.150 nan 0.000 0.465 219 A N -1.122 121.816 122.820 0.197 0.000 2.119 219 A HA 0.102 4.424 4.320 0.002 0.000 0.216 219 A C 1.099 178.670 177.584 -0.021 0.000 1.152 219 A CA 0.135 52.213 52.037 0.068 0.000 0.708 219 A CB -0.373 18.631 19.000 0.007 0.000 0.805 219 A HN 0.650 nan 8.150 nan 0.000 0.460 220 H N -0.738 118.361 119.070 0.049 0.000 2.499 220 H HA 0.360 4.917 4.556 0.002 0.000 0.352 220 H C -0.090 175.172 175.328 -0.111 0.000 1.237 220 H CA -0.057 55.949 56.048 -0.070 0.000 1.343 220 H CB 1.165 30.819 29.762 -0.181 0.000 1.578 220 H HN 0.257 nan 8.280 nan 0.000 0.577 221 S N 0.601 116.281 115.700 -0.032 0.000 2.565 221 S HA 0.170 4.641 4.470 0.002 0.000 0.274 221 S C -0.685 173.816 174.600 -0.166 0.000 1.309 221 S CA -0.503 57.681 58.200 -0.027 0.000 1.043 221 S CB 0.182 63.385 63.200 0.004 0.000 0.939 221 S HN 0.495 nan 8.310 nan 0.000 0.504 222 H N 2.153 121.329 119.070 0.177 0.000 2.768 222 H HA 0.363 4.920 4.556 0.002 0.000 0.371 222 H C -1.217 174.231 175.328 0.200 0.000 1.151 222 H CA -0.548 55.683 56.048 0.304 0.000 1.165 222 H CB 1.454 31.446 29.762 0.384 0.000 1.722 222 H HN 0.692 nan 8.280 nan 0.000 0.543 223 H N 2.232 121.464 119.070 0.271 0.000 2.505 223 H HA 0.406 4.963 4.556 0.002 0.000 0.338 223 H C -0.693 174.731 175.328 0.160 0.000 1.057 223 H CA -0.507 55.563 56.048 0.036 0.000 1.202 223 H CB 0.798 30.568 29.762 0.013 0.000 1.466 223 H HN 0.471 nan 8.280 nan 0.000 0.499 224 F N -0.896 119.117 119.950 0.104 0.000 2.770 224 F HA 0.409 4.937 4.527 0.002 0.000 0.313 224 F C -1.493 174.318 175.800 0.019 0.000 1.154 224 F CA -1.404 56.630 58.000 0.057 0.000 0.923 224 F CB 0.960 39.980 39.000 0.035 0.000 1.301 224 F HN 0.238 nan 8.300 nan 0.000 0.449 225 M N 1.906 121.636 119.600 0.216 0.000 2.217 225 M HA 0.607 5.088 4.480 0.002 0.000 0.354 225 M C 0.260 176.681 176.300 0.202 0.000 1.225 225 M CA 0.380 55.747 55.300 0.112 0.000 1.137 225 M CB 0.796 33.449 32.600 0.087 0.000 1.576 225 M HN 0.964 nan 8.290 nan 0.000 0.461 226 G N 1.568 110.417 108.800 0.081 0.000 2.677 226 G HA2 0.581 4.542 3.960 0.002 0.000 0.291 226 G HA3 0.581 4.542 3.960 0.002 0.000 0.291 226 G C -1.668 173.246 174.900 0.024 0.000 1.435 226 G CA -0.662 44.501 45.100 0.106 0.000 0.826 226 G HN 0.506 nan 8.290 nan 0.000 0.491 227 V N 1.192 121.120 119.914 0.023 0.000 2.509 227 V HA 0.552 4.674 4.120 0.002 0.000 0.284 227 V C 1.167 177.229 176.094 -0.054 0.000 1.047 227 V CA -0.036 62.260 62.300 -0.007 0.000 0.952 227 V CB 1.064 32.897 31.823 0.017 0.000 0.988 227 V HN 1.099 nan 8.190 nan 0.000 0.469 228 T N 1.716 116.216 114.554 -0.091 0.000 2.810 228 T HA 0.314 4.665 4.350 0.002 0.000 0.277 228 T C 0.851 175.427 174.700 -0.206 0.000 0.973 228 T CA -0.626 61.370 62.100 -0.174 0.000 0.949 228 T CB 0.793 69.513 68.868 -0.247 0.000 1.075 228 T HN 0.536 nan 8.240 nan 0.000 0.537 229 K N -0.606 119.616 120.400 -0.296 0.000 2.515 229 K HA -0.030 4.292 4.320 0.002 0.000 0.196 229 K C 1.566 178.105 176.600 -0.101 0.000 1.038 229 K CA 0.849 56.989 56.287 -0.245 0.000 0.967 229 K CB -0.262 32.113 32.500 -0.210 0.000 0.780 229 K HN 0.676 nan 8.250 nan 0.000 0.483 230 H N -1.092 117.922 119.070 -0.092 0.000 2.539 230 H HA 0.099 4.657 4.556 0.002 0.000 0.269 230 H C 0.953 176.247 175.328 -0.056 0.000 0.980 230 H CA -0.032 55.976 56.048 -0.066 0.000 1.152 230 H CB 0.700 30.434 29.762 -0.047 0.000 1.407 230 H HN 0.346 nan 8.280 nan 0.000 0.564 231 G N 1.454 110.269 108.800 0.024 0.000 2.160 231 G HA2 -0.268 3.693 3.960 0.002 0.000 0.244 231 G HA3 -0.268 3.693 3.960 0.002 0.000 0.244 231 G C 0.145 175.064 174.900 0.031 0.000 1.022 231 G CA 0.373 45.486 45.100 0.021 0.000 0.741 231 G HN 0.443 nan 8.290 nan 0.000 0.508 232 V N -3.306 116.623 119.914 0.025 0.000 2.914 232 V HA 0.975 5.096 4.120 0.002 0.000 0.314 232 V C 0.389 176.483 176.094 0.001 0.000 1.084 232 V CA -0.673 61.638 62.300 0.019 0.000 0.963 232 V CB 1.802 33.645 31.823 0.034 0.000 1.025 232 V HN 1.797 nan 8.190 nan 0.000 0.432 233 A N 2.406 125.227 122.820 0.001 0.000 2.401 233 A HA 0.923 5.244 4.320 0.002 0.000 0.259 233 A C 0.386 177.962 177.584 -0.013 0.000 1.103 233 A CA 0.350 52.385 52.037 -0.002 0.000 0.789 233 A CB 0.235 19.238 19.000 0.006 0.000 1.035 233 A HN 2.452 nan 8.150 nan 0.000 0.491 234 A N 1.803 124.605 122.820 -0.029 0.000 2.583 234 A HA 0.717 5.038 4.320 0.002 0.000 0.289 234 A C -0.833 176.708 177.584 -0.071 0.000 1.151 234 A CA -0.614 51.395 52.037 -0.047 0.000 0.695 234 A CB 0.672 19.634 19.000 -0.064 0.000 1.290 234 A HN 0.740 nan 8.150 nan 0.000 0.419 235 I N 1.927 122.446 120.570 -0.085 0.000 2.297 235 I HA 0.277 4.448 4.170 0.002 0.000 0.291 235 I C -0.039 175.945 176.117 -0.221 0.000 1.033 235 I CA 0.017 61.245 61.300 -0.120 0.000 1.253 235 I CB 1.276 39.241 38.000 -0.058 0.000 1.396 235 I HN 0.544 nan 8.210 nan 0.000 0.476 236 T N 4.248 118.555 114.554 -0.412 0.000 2.909 236 T HA 0.335 4.686 4.350 0.002 0.000 0.289 236 T C 0.136 174.441 174.700 -0.660 0.000 1.005 236 T CA -0.299 61.465 62.100 -0.561 0.000 1.084 236 T CB 1.130 69.531 68.868 -0.778 0.000 0.975 236 T HN 0.468 nan 8.240 nan 0.000 0.509 237 T N 2.814 117.073 114.554 -0.492 0.000 2.847 237 T HA 0.521 4.873 4.350 0.002 0.000 0.291 237 T C 0.371 174.880 174.700 -0.318 0.000 0.998 237 T CA -0.868 60.910 62.100 -0.537 0.000 0.967 237 T CB 1.113 69.670 68.868 -0.519 0.000 0.954 237 T HN 0.788 nan 8.240 nan 0.000 0.441 238 T N -0.211 114.224 114.554 -0.199 0.000 2.912 238 T HA 0.485 4.837 4.350 0.002 0.000 0.280 238 T C 1.078 175.754 174.700 -0.041 0.000 0.989 238 T CA -0.894 61.178 62.100 -0.046 0.000 0.995 238 T CB 1.505 70.452 68.868 0.131 0.000 1.077 238 T HN 0.587 nan 8.240 nan 0.000 0.531 239 K N -0.384 120.004 120.400 -0.021 0.000 2.354 239 K HA 0.551 4.872 4.320 0.002 0.000 0.194 239 K C 0.840 177.433 176.600 -0.011 0.000 1.045 239 K CA 0.010 56.280 56.287 -0.028 0.000 1.026 239 K CB 0.060 32.536 32.500 -0.040 0.000 0.866 239 K HN 1.245 nan 8.250 nan 0.000 0.530 240 G N 1.102 109.917 108.800 0.025 0.000 2.742 240 G HA2 -0.127 3.835 3.960 0.002 0.000 0.686 240 G HA3 -0.127 3.835 3.960 0.002 0.000 0.686 240 G C -1.945 172.952 174.900 -0.005 0.000 1.220 240 G CA -0.711 44.410 45.100 0.035 0.000 0.783 240 G HN 0.227 nan 8.290 nan 0.000 0.646 241 N N 1.159 119.871 118.700 0.020 0.000 2.558 241 N HA 0.258 4.999 4.740 0.002 0.000 0.242 241 N C 1.301 176.802 175.510 -0.015 0.000 0.979 241 N CA -0.231 52.811 53.050 -0.014 0.000 0.931 241 N CB 1.162 39.665 38.487 0.026 0.000 1.122 241 N HN 0.735 nan 8.380 nan 0.000 0.508 242 E N 2.384 122.497 120.200 -0.145 0.000 2.512 242 E HA -0.100 4.251 4.350 0.002 0.000 0.195 242 E C -0.477 176.112 176.600 -0.018 0.000 1.083 242 E CA 0.631 56.957 56.400 -0.124 0.000 0.873 242 E CB -0.446 29.130 29.700 -0.207 0.000 0.897 242 E HN 0.648 nan 8.360 nan 0.000 0.514 243 H N -0.215 118.935 119.070 0.133 0.000 2.490 243 H HA 0.303 4.861 4.556 0.002 0.000 0.285 243 H C -0.534 174.978 175.328 0.307 0.000 1.127 243 H CA -0.882 55.285 56.048 0.198 0.000 0.993 243 H CB 0.211 30.077 29.762 0.174 0.000 1.653 243 H HN 0.099 nan 8.280 nan 0.000 0.557 244 C N 1.678 121.211 119.300 0.387 0.000 2.366 244 C HA 0.522 4.984 4.460 0.002 0.000 0.345 244 C C -0.180 175.084 174.990 0.456 0.000 1.209 244 C CA -0.663 58.578 59.018 0.372 0.000 2.050 244 C CB -0.630 27.346 27.740 0.393 0.000 2.359 244 C HN 0.566 nan 8.230 nan 0.000 0.527 245 F N 0.050 120.170 119.950 0.283 0.000 2.662 245 F HA 0.796 5.324 4.527 0.002 0.000 0.312 245 F C -0.910 175.044 175.800 0.256 0.000 1.113 245 F CA -1.372 56.766 58.000 0.228 0.000 0.951 245 F CB 0.239 39.349 39.000 0.183 0.000 1.344 245 F HN 0.233 nan 8.300 nan 0.000 0.462 246 V N 2.705 122.808 119.914 0.315 0.000 2.607 246 V HA 0.399 4.520 4.120 0.002 0.000 0.289 246 V C 0.044 176.290 176.094 0.254 0.000 1.053 246 V CA -0.546 61.880 62.300 0.209 0.000 0.996 246 V CB 1.444 33.369 31.823 0.171 0.000 0.995 246 V HN 0.634 nan 8.190 nan 0.000 0.476 247 I N 5.343 126.015 120.570 0.171 0.000 2.389 247 I HA 0.369 4.540 4.170 0.002 0.000 0.288 247 I C -0.502 175.707 176.117 0.155 0.000 0.999 247 I CA -0.436 60.978 61.300 0.190 0.000 1.129 247 I CB 1.562 39.655 38.000 0.155 0.000 1.288 247 I HN 0.352 nan 8.210 nan 0.000 0.444 248 L N 7.335 128.659 121.223 0.168 0.000 2.315 248 L HA 0.316 4.657 4.340 0.002 0.000 0.283 248 L C 0.642 177.615 176.870 0.172 0.000 1.089 248 L CA -0.268 54.665 54.840 0.155 0.000 0.833 248 L CB 0.267 42.423 42.059 0.162 0.000 1.170 248 L HN 0.687 nan 8.230 nan 0.000 0.442 249 R N 1.497 122.087 120.500 0.149 0.000 2.590 249 R HA 0.487 4.828 4.340 0.002 0.000 0.410 249 R C 0.392 176.792 176.300 0.166 0.000 1.010 249 R CA -0.081 56.120 56.100 0.168 0.000 1.155 249 R CB 0.176 30.546 30.300 0.116 0.000 1.455 249 R HN 0.623 nan 8.270 nan 0.000 0.567 250 G N -0.657 108.230 108.800 0.146 0.000 2.645 250 G HA2 0.230 4.191 3.960 0.002 0.000 0.239 250 G HA3 0.230 4.191 3.960 0.002 0.000 0.239 250 G C 0.204 175.158 174.900 0.089 0.000 1.331 250 G CA -0.114 45.058 45.100 0.121 0.000 0.890 250 G HN 1.200 nan 8.290 nan 0.000 0.572 251 G N -2.349 106.498 108.800 0.077 0.000 2.339 251 G HA2 0.485 4.446 3.960 0.002 0.000 0.275 251 G HA3 0.485 4.446 3.960 0.002 0.000 0.275 251 G C 0.514 175.441 174.900 0.045 0.000 1.323 251 G CA 0.497 45.632 45.100 0.059 0.000 0.927 251 G HN 1.055 nan 8.290 nan 0.000 0.486 252 K N 0.397 120.818 120.400 0.035 0.000 2.032 252 K HA -0.125 4.196 4.320 0.002 0.000 0.209 252 K C 2.367 178.979 176.600 0.020 0.000 1.048 252 K CA 1.849 58.151 56.287 0.026 0.000 0.927 252 K CB -0.187 32.325 32.500 0.021 0.000 0.712 252 K HN 0.529 nan 8.250 nan 0.000 0.441 253 K N 0.417 120.828 120.400 0.017 0.000 2.574 253 K HA 0.006 4.327 4.320 0.002 0.000 0.193 253 K C 0.336 176.939 176.600 0.006 0.000 1.035 253 K CA 0.754 57.048 56.287 0.010 0.000 0.982 253 K CB 0.041 32.546 32.500 0.008 0.000 0.795 253 K HN 0.220 nan 8.250 nan 0.000 0.491 254 G N 0.298 109.105 108.800 0.013 0.000 2.423 254 G HA2 -0.161 3.801 3.960 0.002 0.000 0.684 254 G HA3 -0.161 3.801 3.960 0.002 0.000 0.684 254 G C -0.517 174.388 174.900 0.009 0.000 1.309 254 G CA -0.544 44.559 45.100 0.005 0.000 0.950 254 G HN 0.371 nan 8.290 nan 0.000 0.587 255 T N -1.581 112.967 114.554 -0.010 0.000 2.898 255 T HA 0.496 4.847 4.350 0.002 0.000 0.301 255 T C 0.646 175.287 174.700 -0.098 0.000 1.049 255 T CA 0.469 62.565 62.100 -0.008 0.000 1.095 255 T CB 1.270 70.128 68.868 -0.018 0.000 0.976 255 T HN 1.836 nan 8.240 nan 0.000 0.539 256 N N 0.038 118.718 118.700 -0.034 0.000 2.622 256 N HA 0.115 4.857 4.740 0.002 0.000 0.304 256 N C -0.363 175.166 175.510 0.032 0.000 1.844 256 N CA -0.900 52.125 53.050 -0.042 0.000 0.886 256 N CB -0.473 38.030 38.487 0.028 0.000 1.366 256 N HN 0.855 nan 8.380 nan 0.000 0.491 257 Y N -1.746 118.587 120.300 0.056 0.000 2.467 257 Y HA 0.397 4.949 4.550 0.002 0.000 0.250 257 Y C -0.083 175.838 175.900 0.035 0.000 1.155 257 Y CA -1.220 56.917 58.100 0.062 0.000 1.249 257 Y CB -0.151 38.348 38.460 0.065 0.000 1.146 257 Y HN 0.025 nan 8.280 nan 0.000 0.524 258 D N 1.058 121.324 120.400 -0.223 0.000 2.377 258 D HA 0.187 4.828 4.640 0.002 0.000 0.245 258 D C 1.287 177.575 176.300 -0.020 0.000 1.196 258 D CA 0.328 54.260 54.000 -0.113 0.000 0.962 258 D CB 1.729 42.395 40.800 -0.223 0.000 1.127 258 D HN 0.209 nan 8.370 nan 0.000 0.471 259 A N 0.757 123.576 122.820 -0.002 0.000 1.908 259 A HA -0.237 4.084 4.320 0.002 0.000 0.218 259 A C 2.143 179.727 177.584 -0.001 0.000 1.181 259 A CA 2.036 54.079 52.037 0.010 0.000 0.627 259 A CB -0.706 18.300 19.000 0.011 0.000 0.818 259 A HN 0.731 nan 8.150 nan 0.000 0.445 260 K N -0.382 120.007 120.400 -0.019 0.000 2.057 260 K HA -0.097 4.225 4.320 0.002 0.000 0.206 260 K C 2.222 178.813 176.600 -0.015 0.000 1.050 260 K CA 1.532 57.808 56.287 -0.018 0.000 0.935 260 K CB -0.175 32.308 32.500 -0.028 0.000 0.715 260 K HN 0.419 nan 8.250 nan 0.000 0.439 261 S N 0.317 115.999 115.700 -0.030 0.000 2.368 261 S HA -0.101 4.370 4.470 0.002 0.000 0.224 261 S C 1.890 176.498 174.600 0.013 0.000 1.029 261 S CA 1.226 59.416 58.200 -0.018 0.000 0.988 261 S CB -0.086 63.088 63.200 -0.043 0.000 0.838 261 S HN 0.127 nan 8.310 nan 0.000 0.462 262 V N 1.987 121.916 119.914 0.024 0.000 2.407 262 V HA -0.187 3.934 4.120 0.002 0.000 0.248 262 V C 2.595 178.711 176.094 0.037 0.000 1.055 262 V CA 1.630 63.957 62.300 0.046 0.000 1.049 262 V CB -1.160 30.697 31.823 0.057 0.000 0.662 262 V HN 0.531 nan 8.190 nan 0.000 0.455 263 A N -0.190 122.645 122.820 0.024 0.000 1.902 263 A HA -0.243 4.079 4.320 0.002 0.000 0.217 263 A C 2.163 179.760 177.584 0.021 0.000 1.181 263 A CA 1.882 53.932 52.037 0.021 0.000 0.623 263 A CB -0.437 18.571 19.000 0.013 0.000 0.818 263 A HN 0.630 nan 8.150 nan 0.000 0.443 264 E N -0.226 119.984 120.200 0.018 0.000 2.150 264 E HA -0.044 4.307 4.350 0.002 0.000 0.193 264 E C 2.274 178.889 176.600 0.026 0.000 0.985 264 E CA 0.784 57.194 56.400 0.017 0.000 0.814 264 E CB -0.263 29.444 29.700 0.011 0.000 0.752 264 E HN 0.628 nan 8.360 nan 0.000 0.466 265 A N 2.123 124.964 122.820 0.034 0.000 1.855 265 A HA -0.213 4.108 4.320 0.002 0.000 0.215 265 A C 1.967 179.579 177.584 0.047 0.000 1.191 265 A CA 1.377 53.442 52.037 0.046 0.000 0.613 265 A CB -0.273 18.764 19.000 0.062 0.000 0.829 265 A HN 0.039 nan 8.150 nan 0.000 0.442 266 K N -0.026 120.402 120.400 0.046 0.000 2.063 266 K HA -0.129 4.192 4.320 0.002 0.000 0.208 266 K C 2.263 178.885 176.600 0.036 0.000 1.048 266 K CA 1.226 57.539 56.287 0.044 0.000 0.928 266 K CB -0.485 32.038 32.500 0.039 0.000 0.713 266 K HN 0.425 nan 8.250 nan 0.000 0.442 267 A N 2.315 125.152 122.820 0.030 0.000 1.948 267 A HA -0.242 4.080 4.320 0.002 0.000 0.220 267 A C 2.036 179.635 177.584 0.024 0.000 1.177 267 A CA 1.918 53.969 52.037 0.024 0.000 0.636 267 A CB -0.526 18.486 19.000 0.019 0.000 0.815 267 A HN 0.590 nan 8.150 nan 0.000 0.449 268 Q N -0.880 118.937 119.800 0.027 0.000 2.220 268 Q HA 0.410 4.752 4.340 0.002 0.000 0.205 268 Q C -0.341 175.678 176.000 0.031 0.000 0.865 268 Q CA -0.257 55.562 55.803 0.025 0.000 0.960 268 Q CB -0.167 28.584 28.738 0.022 0.000 1.097 268 Q HN 0.515 nan 8.270 nan 0.000 0.493 269 L N 4.145 125.391 121.223 0.039 0.000 2.281 269 L HA 0.392 4.733 4.340 0.002 0.000 0.285 269 L C -1.789 175.105 176.870 0.041 0.000 1.074 269 L CA -2.042 52.826 54.840 0.047 0.000 0.817 269 L CB 0.738 42.834 42.059 0.061 0.000 1.168 269 L HN 0.206 nan 8.230 nan 0.000 0.434 270 P HA 0.076 nan 4.420 nan 0.000 0.272 270 P C -0.586 176.737 177.300 0.039 0.000 1.254 270 P CA -0.551 62.571 63.100 0.035 0.000 0.795 270 P CB 0.652 32.373 31.700 0.034 0.000 1.022 271 A N -0.254 122.586 122.820 0.033 0.000 2.483 271 A HA 0.419 4.740 4.320 0.002 0.000 0.238 271 A C 1.412 179.019 177.584 0.037 0.000 1.070 271 A CA 0.595 52.652 52.037 0.032 0.000 0.770 271 A CB -1.384 17.632 19.000 0.025 0.000 1.008 271 A HN 0.959 nan 8.150 nan 0.000 0.497 272 G N 1.144 109.968 108.800 0.040 0.000 2.148 272 G HA2 -0.202 3.759 3.960 0.002 0.000 0.254 272 G HA3 -0.202 3.759 3.960 0.002 0.000 0.254 272 G C 0.456 175.395 174.900 0.065 0.000 0.981 272 G CA 0.450 45.577 45.100 0.046 0.000 0.670 272 G HN 1.112 nan 8.290 nan 0.000 0.528 273 S N 0.773 116.515 115.700 0.070 0.000 2.580 273 S HA 0.464 4.935 4.470 0.002 0.000 0.274 273 S C 0.709 175.373 174.600 0.107 0.000 1.329 273 S CA -0.584 57.673 58.200 0.095 0.000 1.036 273 S CB 0.740 63.994 63.200 0.089 0.000 0.919 273 S HN 0.461 nan 8.310 nan 0.000 0.515 274 N N 0.754 119.544 118.700 0.150 0.000 2.413 274 N HA 0.315 5.056 4.740 0.002 0.000 0.266 274 N C 0.541 176.122 175.510 0.119 0.000 1.238 274 N CA -0.287 52.846 53.050 0.139 0.000 0.972 274 N CB 0.345 38.955 38.487 0.204 0.000 1.210 274 N HN 0.676 nan 8.380 nan 0.000 0.547 275 G N -0.065 108.761 108.800 0.044 0.000 2.554 275 G HA2 0.283 4.245 3.960 0.002 0.000 0.238 275 G HA3 0.283 4.245 3.960 0.002 0.000 0.238 275 G C 0.228 175.175 174.900 0.078 0.000 1.259 275 G CA -0.364 44.753 45.100 0.028 0.000 0.843 275 G HN 0.373 nan 8.290 nan 0.000 0.582 276 L N 0.588 121.872 121.223 0.102 0.000 2.417 276 L HA 0.413 4.754 4.340 0.002 0.000 0.268 276 L C 0.609 177.571 176.870 0.154 0.000 1.158 276 L CA -0.208 54.733 54.840 0.169 0.000 0.819 276 L CB 1.254 43.395 42.059 0.136 0.000 1.112 276 L HN 0.490 nan 8.230 nan 0.000 0.458 277 M N 3.595 123.350 119.600 0.259 0.000 2.393 277 M HA 0.528 5.010 4.480 0.002 0.000 0.316 277 M C -1.352 175.061 176.300 0.188 0.000 1.087 277 M CA -0.354 55.074 55.300 0.214 0.000 0.937 277 M CB 1.668 34.502 32.600 0.391 0.000 1.668 277 M HN 0.410 nan 8.290 nan 0.000 0.438 278 I N 3.691 124.345 120.570 0.140 0.000 2.355 278 I HA 0.254 4.425 4.170 0.002 0.000 0.288 278 I C -0.744 175.453 176.117 0.133 0.000 0.999 278 I CA -0.727 60.685 61.300 0.186 0.000 1.163 278 I CB 1.443 39.603 38.000 0.267 0.000 1.316 278 I HN 0.619 nan 8.210 nan 0.000 0.454 279 D N 5.917 126.420 120.400 0.172 0.000 2.317 279 D HA 0.069 4.711 4.640 0.002 0.000 0.252 279 D C 0.503 176.969 176.300 0.276 0.000 1.174 279 D CA 0.039 54.130 54.000 0.152 0.000 0.866 279 D CB 0.790 41.708 40.800 0.197 0.000 1.127 279 D HN 0.272 nan 8.370 nan 0.000 0.467 280 Y N 1.654 121.975 120.300 0.035 0.000 2.516 280 Y HA 0.027 4.578 4.550 0.002 0.000 0.291 280 Y C 1.752 177.636 175.900 -0.027 0.000 1.131 280 Y CA -0.004 58.066 58.100 -0.050 0.000 1.281 280 Y CB -0.523 37.889 38.460 -0.080 0.000 1.013 280 Y HN 0.240 nan 8.280 nan 0.000 0.554 281 S N -2.256 113.553 115.700 0.181 0.000 2.623 281 S HA 0.432 4.904 4.470 0.002 0.000 0.287 281 S C -0.252 174.404 174.600 0.094 0.000 1.123 281 S CA 0.130 58.352 58.200 0.037 0.000 1.016 281 S CB 0.274 63.370 63.200 -0.172 0.000 1.233 281 S HN 0.504 nan 8.310 nan 0.000 0.512 282 H N -0.646 118.473 119.070 0.081 0.000 1.452 282 H HA -0.226 4.332 4.556 0.003 0.000 0.090 282 H C 1.496 176.877 175.328 0.089 0.000 0.973 282 H CA 1.344 57.438 56.048 0.077 0.000 1.901 282 H CB -1.615 28.191 29.762 0.073 0.000 2.257 282 H HN 0.719 nan 8.280 nan 0.000 0.961 283 G N -0.292 108.657 108.800 0.249 0.000 2.507 283 G HA2 -0.336 3.625 3.960 0.002 0.000 0.221 283 G HA3 -0.336 3.625 3.960 0.002 0.000 0.221 283 G C 1.297 176.301 174.900 0.174 0.000 1.119 283 G CA 1.493 46.695 45.100 0.169 0.000 0.751 283 G HN 0.566 nan 8.290 nan 0.000 0.574 284 N N 0.348 119.177 118.700 0.215 0.000 2.446 284 N HA -0.044 4.697 4.740 0.002 0.000 0.179 284 N C 2.377 177.994 175.510 0.178 0.000 1.054 284 N CA 1.126 54.341 53.050 0.275 0.000 0.905 284 N CB 0.114 38.811 38.487 0.350 0.000 0.973 284 N HN 0.472 nan 8.380 nan 0.000 0.448 285 S N 0.051 115.813 115.700 0.104 0.000 2.558 285 S HA -0.001 4.470 4.470 0.002 0.000 0.217 285 S C 0.533 175.164 174.600 0.052 0.000 0.975 285 S CA -0.224 58.001 58.200 0.043 0.000 0.912 285 S CB -0.289 62.931 63.200 0.032 0.000 0.776 285 S HN 0.235 nan 8.310 nan 0.000 0.526 286 N N 2.605 121.355 118.700 0.084 0.000 2.629 286 N HA -0.246 4.496 4.740 0.002 0.000 0.278 286 N C 0.277 175.813 175.510 0.043 0.000 1.102 286 N CA 1.119 54.212 53.050 0.071 0.000 0.759 286 N CB -1.593 36.940 38.487 0.077 0.000 0.911 286 N HN 0.696 nan 8.380 nan 0.000 0.553 287 K N -2.160 118.268 120.400 0.046 0.000 3.495 287 K HA -0.299 4.022 4.320 0.002 0.000 0.288 287 K C -0.387 176.232 176.600 0.033 0.000 0.908 287 K CA 1.907 58.218 56.287 0.039 0.000 1.231 287 K CB -1.096 31.422 32.500 0.029 0.000 1.399 287 K HN 0.647 nan 8.250 nan 0.000 0.465 288 D N 0.198 120.599 120.400 0.002 0.000 2.381 288 D HA 0.259 4.900 4.640 0.002 0.000 0.235 288 D C 0.788 177.046 176.300 -0.069 0.000 1.068 288 D CA -0.822 53.140 54.000 -0.063 0.000 0.832 288 D CB 0.701 41.426 40.800 -0.124 0.000 1.101 288 D HN 0.106 nan 8.370 nan 0.000 0.515 289 F N 3.128 123.058 119.950 -0.033 0.000 2.408 289 F HA 0.074 4.602 4.527 0.000 0.000 0.300 289 F C 1.421 177.197 175.800 -0.039 0.000 1.090 289 F CA 0.509 58.483 58.000 -0.044 0.000 1.427 289 F CB -0.296 38.675 39.000 -0.047 0.000 1.070 289 F HN 0.233 nan 8.300 nan 0.000 0.549 290 R N 0.592 120.698 120.500 -0.657 0.000 2.280 290 R HA -0.011 4.330 4.340 0.002 0.000 0.207 290 R C 1.030 177.207 176.300 -0.204 0.000 1.043 290 R CA 0.711 56.527 56.100 -0.472 0.000 1.006 290 R CB -0.537 29.425 30.300 -0.563 0.000 0.885 290 R HN 0.336 nan 8.270 nan 0.000 0.467 291 N N 0.820 119.429 118.700 -0.152 0.000 2.467 291 N HA -0.063 4.679 4.740 0.002 0.000 0.184 291 N C 1.240 176.664 175.510 -0.143 0.000 1.106 291 N CA 0.516 53.493 53.050 -0.121 0.000 0.892 291 N CB 0.223 38.661 38.487 -0.080 0.000 0.969 291 N HN 0.375 nan 8.380 nan 0.000 0.454 292 Q N 0.697 120.447 119.800 -0.083 0.000 2.030 292 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 292 Q C -0.715 175.174 176.000 -0.185 0.000 0.986 292 Q CA 1.373 57.132 55.803 -0.074 0.000 0.843 292 Q CB -0.899 27.885 28.738 0.077 0.000 0.904 292 Q HN 0.373 nan 8.270 nan 0.000 0.420 293 P HA -0.153 nan 4.420 nan 0.000 0.220 293 P C 0.498 177.667 177.300 -0.218 0.000 1.148 293 P CA 1.359 64.371 63.100 -0.146 0.000 0.803 293 P CB -0.018 31.631 31.700 -0.084 0.000 0.782 294 K N -0.278 119.992 120.400 -0.216 0.000 2.155 294 K HA -0.000 4.321 4.320 0.002 0.000 0.203 294 K C 2.138 178.539 176.600 -0.331 0.000 1.052 294 K CA 0.855 57.019 56.287 -0.205 0.000 0.948 294 K CB -0.582 31.834 32.500 -0.140 0.000 0.728 294 K HN 0.025 nan 8.250 nan 0.000 0.448 295 V N 2.168 121.752 119.914 -0.550 0.000 2.358 295 V HA -0.253 3.869 4.120 0.002 0.000 0.246 295 V C 2.114 177.681 176.094 -0.879 0.000 1.047 295 V CA 1.936 63.658 62.300 -0.963 0.000 1.035 295 V CB -0.724 30.418 31.823 -1.136 0.000 0.658 295 V HN 0.384 nan 8.190 nan 0.000 0.452 296 N N 0.712 118.844 118.700 -0.946 0.000 2.043 296 N HA -0.218 4.523 4.740 0.002 0.000 0.193 296 N C 1.532 176.849 175.510 -0.321 0.000 1.037 296 N CA 2.016 54.617 53.050 -0.748 0.000 0.851 296 N CB -0.283 37.967 38.487 -0.395 0.000 1.027 296 N HN 0.450 nan 8.380 nan 0.000 0.422 297 D N -0.333 119.925 120.400 -0.237 0.000 2.106 297 D HA -0.147 4.494 4.640 0.002 0.000 0.191 297 D C 2.034 178.285 176.300 -0.082 0.000 0.997 297 D CA 1.294 55.221 54.000 -0.123 0.000 0.834 297 D CB -0.583 40.159 40.800 -0.097 0.000 0.956 297 D HN 0.165 nan 8.370 nan 0.000 0.448 298 V N 0.724 120.588 119.914 -0.082 0.000 2.490 298 V HA -0.179 3.942 4.120 0.002 0.000 0.250 298 V C 2.591 178.708 176.094 0.039 0.000 1.061 298 V CA 0.968 63.282 62.300 0.024 0.000 1.064 298 V CB -0.304 31.626 31.823 0.178 0.000 0.670 298 V HN 0.054 nan 8.190 nan 0.000 0.461 299 V N -1.536 118.366 119.914 -0.019 0.000 2.407 299 V HA -0.193 3.929 4.120 0.002 0.000 0.245 299 V C 2.488 178.605 176.094 0.039 0.000 1.041 299 V CA 1.795 64.122 62.300 0.046 0.000 1.040 299 V CB -0.468 31.405 31.823 0.083 0.000 0.671 299 V HN 0.607 nan 8.190 nan 0.000 0.455 300 C N 0.236 119.539 119.300 0.005 0.000 2.413 300 C HA -0.176 4.286 4.460 0.002 0.000 0.277 300 C C 2.810 177.806 174.990 0.011 0.000 1.265 300 C CA 1.565 60.590 59.018 0.012 0.000 1.752 300 C CB -0.743 26.992 27.740 -0.008 0.000 1.998 300 C HN 0.739 nan 8.230 nan 0.000 0.489 301 E N 1.081 121.285 120.200 0.007 0.000 2.038 301 E HA -0.253 4.099 4.350 0.002 0.000 0.195 301 E C 2.078 178.690 176.600 0.019 0.000 1.000 301 E CA 1.884 58.290 56.400 0.010 0.000 0.803 301 E CB -0.387 29.321 29.700 0.013 0.000 0.750 301 E HN 0.679 nan 8.360 nan 0.000 0.448 302 Q N -0.127 119.692 119.800 0.031 0.000 2.050 302 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 302 Q C 2.495 178.513 176.000 0.030 0.000 0.980 302 Q CA 1.708 57.532 55.803 0.034 0.000 0.840 302 Q CB -0.214 28.554 28.738 0.050 0.000 0.898 302 Q HN 0.405 nan 8.270 nan 0.000 0.424 303 I N 0.797 121.388 120.570 0.034 0.000 2.127 303 I HA -0.301 3.870 4.170 0.002 0.000 0.241 303 I C 2.446 178.573 176.117 0.018 0.000 1.075 303 I CA 1.083 62.400 61.300 0.028 0.000 1.334 303 I CB -0.499 37.520 38.000 0.032 0.000 1.040 303 I HN 0.186 nan 8.210 nan 0.000 0.405 304 A N 0.660 123.489 122.820 0.015 0.000 2.024 304 A HA -0.192 4.130 4.320 0.002 0.000 0.220 304 A C 1.795 179.384 177.584 0.008 0.000 1.164 304 A CA 1.732 53.774 52.037 0.009 0.000 0.643 304 A CB -0.586 18.417 19.000 0.006 0.000 0.806 304 A HN 0.464 nan 8.150 nan 0.000 0.451 305 N N -0.882 117.824 118.700 0.011 0.000 2.383 305 N HA 0.182 4.924 4.740 0.002 0.000 0.192 305 N C 0.963 176.480 175.510 0.011 0.000 1.141 305 N CA 1.008 54.064 53.050 0.010 0.000 0.851 305 N CB 0.546 39.040 38.487 0.011 0.000 0.976 305 N HN 0.660 nan 8.380 nan 0.000 0.465 306 G N 0.914 109.721 108.800 0.012 0.000 2.154 306 G HA2 -0.236 3.726 3.960 0.002 0.000 0.186 306 G HA3 -0.236 3.726 3.960 0.002 0.000 0.186 306 G C -0.163 174.746 174.900 0.015 0.000 1.000 306 G CA -0.338 44.769 45.100 0.012 0.000 0.664 306 G HN 0.297 nan 8.290 nan 0.000 0.513 307 E N 1.201 121.413 120.200 0.019 0.000 2.104 307 E HA 0.382 4.734 4.350 0.002 0.000 0.278 307 E C 1.193 177.807 176.600 0.022 0.000 1.127 307 E CA -0.297 56.117 56.400 0.024 0.000 0.897 307 E CB 0.018 29.738 29.700 0.033 0.000 1.043 307 E HN 0.244 nan 8.360 nan 0.000 0.410 308 N N 3.438 122.150 118.700 0.019 0.000 2.299 308 N HA 0.040 4.781 4.740 0.002 0.000 0.187 308 N C 0.643 176.163 175.510 0.016 0.000 1.099 308 N CA 0.689 53.747 53.050 0.014 0.000 0.867 308 N CB 0.567 39.060 38.487 0.011 0.000 0.974 308 N HN 0.490 nan 8.380 nan 0.000 0.477 309 A N 0.502 123.337 122.820 0.026 0.000 2.123 309 A HA 0.159 4.480 4.320 0.002 0.000 0.214 309 A C 1.006 178.613 177.584 0.038 0.000 1.152 309 A CA 0.147 52.204 52.037 0.033 0.000 0.728 309 A CB -0.099 18.927 19.000 0.042 0.000 0.814 309 A HN 0.126 nan 8.150 nan 0.000 0.464 310 I N 1.660 122.252 120.570 0.037 0.000 2.269 310 I HA 0.073 4.244 4.170 0.002 0.000 0.293 310 I C 1.379 177.503 176.117 0.012 0.000 1.106 310 I CA 0.112 61.438 61.300 0.044 0.000 1.248 310 I CB 1.093 39.131 38.000 0.064 0.000 1.444 310 I HN 0.311 nan 8.210 nan 0.000 0.497 311 T N 0.745 115.288 114.554 -0.018 0.000 3.014 311 T HA 0.293 4.645 4.350 0.002 0.000 0.250 311 T C 0.714 175.349 174.700 -0.108 0.000 1.060 311 T CA -0.062 61.996 62.100 -0.070 0.000 1.040 311 T CB 0.542 69.342 68.868 -0.113 0.000 0.971 311 T HN 0.577 nan 8.240 nan 0.000 0.497 312 G N 0.711 109.458 108.800 -0.088 0.000 2.690 312 G HA2 0.616 4.577 3.960 0.002 0.000 0.291 312 G HA3 0.616 4.577 3.960 0.002 0.000 0.291 312 G C -1.454 173.408 174.900 -0.064 0.000 1.403 312 G CA -0.325 44.708 45.100 -0.113 0.000 0.864 312 G HN 0.879 nan 8.290 nan 0.000 0.480 313 V N -1.832 118.000 119.914 -0.137 0.000 3.114 313 V HA 0.900 5.021 4.120 0.002 0.000 0.308 313 V C -0.677 175.231 176.094 -0.309 0.000 1.168 313 V CA -1.168 60.986 62.300 -0.243 0.000 1.015 313 V CB 1.988 33.558 31.823 -0.421 0.000 1.050 313 V HN 1.001 nan 8.190 nan 0.000 0.433 314 M N 3.520 122.905 119.600 -0.359 0.000 2.326 314 M HA 0.749 5.231 4.480 0.002 0.000 0.306 314 M C -1.981 174.134 176.300 -0.307 0.000 1.054 314 M CA -0.623 54.534 55.300 -0.239 0.000 0.922 314 M CB 1.755 34.324 32.600 -0.051 0.000 1.632 314 M HN 0.796 nan 8.290 nan 0.000 0.436 315 I N 3.673 124.118 120.570 -0.208 0.000 2.499 315 I HA 0.299 4.471 4.170 0.002 0.000 0.288 315 I C -0.681 175.400 176.117 -0.059 0.000 1.048 315 I CA -0.614 60.611 61.300 -0.125 0.000 1.062 315 I CB 2.216 40.145 38.000 -0.118 0.000 1.238 315 I HN 0.647 nan 8.210 nan 0.000 0.426 316 E N 4.631 124.803 120.200 -0.046 0.000 1.996 316 E HA 0.285 4.636 4.350 0.002 0.000 0.280 316 E C -0.585 175.981 176.600 -0.055 0.000 1.092 316 E CA -0.159 56.188 56.400 -0.089 0.000 0.862 316 E CB 1.339 30.957 29.700 -0.136 0.000 1.066 316 E HN 0.483 nan 8.360 nan 0.000 0.396 317 S N 3.813 119.485 115.700 -0.046 0.000 2.536 317 S HA 0.457 4.929 4.470 0.002 0.000 0.287 317 S C -0.816 173.734 174.600 -0.083 0.000 1.101 317 S CA -0.772 57.447 58.200 0.032 0.000 0.950 317 S CB 1.431 64.754 63.200 0.205 0.000 1.056 317 S HN 0.441 nan 8.310 nan 0.000 0.481 318 N N 2.192 120.893 118.700 0.002 0.000 3.038 318 N HA 0.500 5.241 4.740 0.002 0.000 0.307 318 N C 1.069 176.728 175.510 0.249 0.000 1.441 318 N CA -0.693 52.303 53.050 -0.089 0.000 0.772 318 N CB 1.175 39.579 38.487 -0.139 0.000 1.651 318 N HN 0.651 nan 8.380 nan 0.000 0.593 319 I N 0.211 120.898 120.570 0.194 0.000 2.315 319 I HA -0.114 4.057 4.170 0.002 0.000 0.248 319 I C 0.071 176.312 176.117 0.205 0.000 1.117 319 I CA 0.964 62.420 61.300 0.261 0.000 1.404 319 I CB -0.090 37.969 38.000 0.098 0.000 1.071 319 I HN 0.274 nan 8.210 nan 0.000 0.419 320 N N 0.846 119.602 118.700 0.093 0.000 2.240 320 N HA 0.216 4.957 4.740 0.002 0.000 0.302 320 N C -0.815 174.692 175.510 -0.006 0.000 1.106 320 N CA -0.512 52.580 53.050 0.070 0.000 0.778 320 N CB 1.641 40.163 38.487 0.058 0.000 1.431 320 N HN 0.168 nan 8.380 nan 0.000 0.479 321 E N 0.139 120.334 120.200 -0.007 0.000 2.397 321 E HA 0.488 4.839 4.350 0.002 0.000 0.254 321 E C 0.797 177.235 176.600 -0.270 0.000 1.231 321 E CA -0.475 55.844 56.400 -0.136 0.000 0.954 321 E CB 0.286 30.025 29.700 0.064 0.000 1.024 321 E HN 0.665 nan 8.360 nan 0.000 0.481 322 G N 0.893 109.247 108.800 -0.744 0.000 2.593 322 G HA2 -0.198 3.763 3.960 0.002 0.000 0.237 322 G HA3 -0.198 3.763 3.960 0.002 0.000 0.237 322 G C -0.610 174.059 174.900 -0.385 0.000 1.312 322 G CA 0.002 44.747 45.100 -0.591 0.000 0.896 322 G HN 1.225 nan 8.290 nan 0.000 0.574 323 N N -0.733 117.848 118.700 -0.199 0.000 3.344 323 N HA 0.653 5.394 4.740 0.002 0.000 0.296 323 N C -0.620 174.833 175.510 -0.095 0.000 1.571 323 N CA 0.176 53.136 53.050 -0.150 0.000 0.844 323 N CB 1.136 39.541 38.487 -0.137 0.000 1.718 323 N HN 1.692 nan 8.380 nan 0.000 0.589 324 Q N -1.601 118.138 119.800 -0.101 0.000 2.687 324 Q HA 0.598 4.940 4.340 0.002 0.000 0.295 324 Q C -1.074 174.866 176.000 -0.100 0.000 0.920 324 Q CA -1.147 54.606 55.803 -0.084 0.000 0.766 324 Q CB 0.989 29.679 28.738 -0.080 0.000 1.467 324 Q HN 0.727 nan 8.270 nan 0.000 0.415 325 G N 0.308 109.060 108.800 -0.081 0.000 2.535 325 G HA2 0.623 4.585 3.960 0.002 0.000 0.303 325 G HA3 0.623 4.585 3.960 0.002 0.000 0.303 325 G C -0.335 174.495 174.900 -0.117 0.000 1.237 325 G CA -0.345 44.704 45.100 -0.085 0.000 0.986 325 G HN 0.687 nan 8.290 nan 0.000 0.494 336 Y N 1.913 122.219 120.300 0.011 0.000 2.274 336 Y HA -0.122 4.429 4.550 0.001 0.000 0.185 336 Y C 1.742 177.655 175.900 0.023 0.000 0.878 336 Y CA 2.658 60.763 58.100 0.009 0.000 0.853 336 Y CB -0.553 37.907 38.460 -0.000 0.000 0.922 336 Y HN 0.782 nan 8.280 nan 0.000 0.590 337 G N 0.650 109.211 108.800 -0.398 0.000 3.327 337 G HA2 0.261 4.222 3.960 0.002 0.000 0.218 337 G HA3 0.261 4.222 3.960 0.002 0.000 0.218 337 G C -0.979 173.838 174.900 -0.139 0.000 1.261 337 G CA 0.300 45.166 45.100 -0.390 0.000 1.438 337 G HN 0.162 nan 8.290 nan 0.000 0.530 338 V N -0.131 119.732 119.914 -0.084 0.000 2.495 338 V HA 0.419 4.540 4.120 0.002 0.000 0.298 338 V C 0.576 176.635 176.094 -0.059 0.000 1.031 338 V CA -0.990 61.272 62.300 -0.063 0.000 0.871 338 V CB 1.724 33.520 31.823 -0.046 0.000 0.988 338 V HN 0.271 nan 8.190 nan 0.000 0.432 339 S N 3.579 119.213 115.700 -0.109 0.000 2.568 339 S HA 0.216 4.687 4.470 0.002 0.000 0.282 339 S C 0.889 175.352 174.600 -0.229 0.000 1.338 339 S CA -0.070 58.046 58.200 -0.140 0.000 1.045 339 S CB 0.234 63.347 63.200 -0.144 0.000 0.873 339 S HN 0.703 nan 8.310 nan 0.000 0.516 340 I N 1.486 121.841 120.570 -0.358 0.000 4.018 340 I HA 0.255 4.426 4.170 0.002 0.000 0.337 340 I C 0.792 176.806 176.117 -0.172 0.000 1.327 340 I CA -0.300 60.772 61.300 -0.380 0.000 1.100 340 I CB -0.221 37.345 38.000 -0.724 0.000 1.025 340 I HN 0.637 nan 8.210 nan 0.000 0.396 341 T N -2.305 112.210 114.554 -0.066 0.000 1.701 341 T HA 0.332 4.683 4.350 0.002 0.000 0.180 341 T C 0.160 174.854 174.700 -0.011 0.000 0.686 341 T CA -0.222 61.900 62.100 0.038 0.000 1.314 341 T CB -0.177 68.778 68.868 0.145 0.000 3.356 341 T HN -0.017 nan 8.240 nan 0.000 0.410 342 D N 1.635 122.030 120.400 -0.009 0.000 2.377 342 D HA 0.593 5.235 4.640 0.002 0.000 0.245 342 D C -0.092 176.137 176.300 -0.118 0.000 1.196 342 D CA -0.151 53.821 54.000 -0.046 0.000 0.962 342 D CB 0.599 41.368 40.800 -0.052 0.000 1.127 342 D HN 0.788 nan 8.370 nan 0.000 0.471 343 A N 0.345 123.080 122.820 -0.143 0.000 2.331 343 A HA 0.489 4.810 4.320 0.002 0.000 0.283 343 A C -0.267 177.068 177.584 -0.415 0.000 1.142 343 A CA -0.441 51.390 52.037 -0.343 0.000 0.812 343 A CB 0.152 18.964 19.000 -0.314 0.000 1.074 343 A HN 0.591 nan 8.150 nan 0.000 0.497 344 C N 1.760 120.732 119.300 -0.547 0.000 2.719 344 C HA 0.691 5.153 4.460 0.002 0.000 0.327 344 C C 0.480 175.239 174.990 -0.385 0.000 1.238 344 C CA -0.769 58.043 59.018 -0.343 0.000 1.727 344 C CB 0.827 28.439 27.740 -0.214 0.000 2.256 344 C HN 0.856 nan 8.230 nan 0.000 0.489 345 I N 1.013 121.549 120.570 -0.057 0.000 2.720 345 I HA 0.633 4.804 4.170 0.002 0.000 0.287 345 I C 0.705 176.850 176.117 0.046 0.000 1.090 345 I CA 0.154 61.509 61.300 0.092 0.000 1.384 345 I CB 0.105 38.188 38.000 0.138 0.000 1.420 345 I HN 0.747 nan 8.210 nan 0.000 0.575 346 G N 2.986 111.837 108.800 0.085 0.000 2.653 346 G HA2 -0.023 3.939 3.960 0.002 0.000 0.265 346 G HA3 -0.023 3.939 3.960 0.002 0.000 0.265 346 G C 0.218 175.215 174.900 0.163 0.000 1.237 346 G CA -0.571 44.601 45.100 0.120 0.000 0.946 346 G HN 1.066 nan 8.290 nan 0.000 0.522 347 W N 0.028 121.380 121.300 0.088 0.000 2.381 347 W HA -0.099 4.562 4.660 0.001 0.000 0.301 347 W C 1.958 178.501 176.519 0.041 0.000 1.205 347 W CA 1.575 58.966 57.345 0.077 0.000 1.285 347 W CB 0.140 29.632 29.460 0.052 0.000 1.133 347 W HN 0.608 nan 8.180 nan 0.000 0.521 348 E N -0.057 120.090 120.200 -0.088 0.000 2.070 348 E HA -0.278 4.073 4.350 0.002 0.000 0.197 348 E C 2.068 178.528 176.600 -0.234 0.000 1.004 348 E CA 2.512 58.815 56.400 -0.162 0.000 0.805 348 E CB -1.519 28.189 29.700 0.013 0.000 0.744 348 E HN 0.354 nan 8.360 nan 0.000 0.451 349 T N -0.675 113.796 114.554 -0.137 0.000 2.995 349 T HA -0.043 4.308 4.350 0.002 0.000 0.269 349 T C 1.873 176.469 174.700 -0.173 0.000 1.091 349 T CA 1.584 63.616 62.100 -0.114 0.000 1.128 349 T CB -0.266 68.586 68.868 -0.027 0.000 0.891 349 T HN 0.040 nan 8.240 nan 0.000 0.492 350 T N 1.601 115.992 114.554 -0.272 0.000 2.737 350 T HA -0.029 4.323 4.350 0.002 0.000 0.265 350 T C 1.746 176.177 174.700 -0.449 0.000 1.038 350 T CA 1.578 63.493 62.100 -0.309 0.000 1.144 350 T CB -0.350 68.329 68.868 -0.314 0.000 0.866 350 T HN 0.682 nan 8.240 nan 0.000 0.434 351 E N 0.773 120.527 120.200 -0.743 0.000 2.204 351 E HA -0.199 4.152 4.350 0.002 0.000 0.195 351 E C 1.886 178.317 176.600 -0.282 0.000 0.990 351 E CA 1.023 57.074 56.400 -0.581 0.000 0.821 351 E CB -0.061 29.260 29.700 -0.633 0.000 0.750 351 E HN 0.282 nan 8.360 nan 0.000 0.477 352 D N -0.220 120.039 120.400 -0.236 0.000 2.084 352 D HA -0.127 4.515 4.640 0.002 0.000 0.196 352 D C 2.010 178.249 176.300 -0.102 0.000 0.985 352 D CA 1.250 55.169 54.000 -0.135 0.000 0.826 352 D CB 0.026 40.759 40.800 -0.111 0.000 0.978 352 D HN 0.127 nan 8.370 nan 0.000 0.456 353 V N 1.319 121.174 119.914 -0.099 0.000 2.287 353 V HA -0.242 3.879 4.120 0.002 0.000 0.248 353 V C 2.809 178.888 176.094 -0.025 0.000 1.053 353 V CA 1.221 63.497 62.300 -0.040 0.000 1.027 353 V CB -0.534 31.295 31.823 0.010 0.000 0.646 353 V HN 0.246 nan 8.190 nan 0.000 0.447 354 L N -0.722 120.462 121.223 -0.065 0.000 2.083 354 L HA -0.162 4.179 4.340 0.002 0.000 0.209 354 L C 2.797 179.642 176.870 -0.042 0.000 1.083 354 L CA 1.589 56.399 54.840 -0.051 0.000 0.752 354 L CB -0.588 41.421 42.059 -0.083 0.000 0.899 354 L HN 0.244 nan 8.230 nan 0.000 0.433 355 R N 0.069 120.534 120.500 -0.059 0.000 2.092 355 R HA -0.132 4.209 4.340 0.002 0.000 0.231 355 R C 2.328 178.611 176.300 -0.029 0.000 1.119 355 R CA 1.120 57.195 56.100 -0.042 0.000 0.970 355 R CB -0.132 30.138 30.300 -0.050 0.000 0.864 355 R HN 0.337 nan 8.270 nan 0.000 0.440 356 K N 0.660 121.042 120.400 -0.030 0.000 2.025 356 K HA -0.076 4.246 4.320 0.002 0.000 0.207 356 K C 2.138 178.734 176.600 -0.007 0.000 1.049 356 K CA 0.863 57.137 56.287 -0.022 0.000 0.933 356 K CB -0.154 32.329 32.500 -0.029 0.000 0.714 356 K HN 0.147 nan 8.250 nan 0.000 0.438 357 L N 0.774 122.000 121.223 0.005 0.000 2.012 357 L HA -0.212 4.129 4.340 0.002 0.000 0.210 357 L C 2.398 179.273 176.870 0.008 0.000 1.073 357 L CA 1.534 56.389 54.840 0.024 0.000 0.748 357 L CB -0.532 41.555 42.059 0.047 0.000 0.891 357 L HN 0.207 nan 8.230 nan 0.000 0.431 358 A N -0.386 122.432 122.820 -0.003 0.000 1.933 358 A HA -0.191 4.131 4.320 0.002 0.000 0.218 358 A C 2.427 180.008 177.584 -0.006 0.000 1.175 358 A CA 1.719 53.751 52.037 -0.007 0.000 0.628 358 A CB -0.666 18.327 19.000 -0.012 0.000 0.814 358 A HN 0.550 nan 8.150 nan 0.000 0.444 359 A N -0.154 122.662 122.820 -0.007 0.000 1.902 359 A HA 0.177 4.498 4.320 0.002 0.000 0.217 359 A C 2.499 180.081 177.584 -0.003 0.000 1.181 359 A CA 1.995 54.029 52.037 -0.006 0.000 0.623 359 A CB -1.002 17.993 19.000 -0.009 0.000 0.818 359 A HN 1.075 nan 8.150 nan 0.000 0.443 360 A N -0.506 122.314 122.820 -0.000 0.000 1.933 360 A HA -0.007 4.314 4.320 0.002 0.000 0.218 360 A C 2.203 179.790 177.584 0.005 0.000 1.175 360 A CA 1.818 53.858 52.037 0.004 0.000 0.628 360 A CB -0.853 18.153 19.000 0.011 0.000 0.814 360 A HN 0.399 nan 8.150 nan 0.000 0.444 361 V N -0.471 119.445 119.914 0.003 0.000 2.358 361 V HA -0.238 3.883 4.120 0.002 0.000 0.246 361 V C 2.607 178.700 176.094 -0.002 0.000 1.047 361 V CA 2.264 64.564 62.300 0.000 0.000 1.035 361 V CB -0.787 31.033 31.823 -0.005 0.000 0.658 361 V HN 0.514 nan 8.190 nan 0.000 0.452 362 R N -0.434 120.065 120.500 -0.003 0.000 2.081 362 R HA -0.160 4.181 4.340 0.002 0.000 0.235 362 R C 2.521 178.820 176.300 -0.001 0.000 1.131 362 R CA 1.298 57.396 56.100 -0.003 0.000 0.960 362 R CB -0.410 29.887 30.300 -0.004 0.000 0.856 362 R HN 0.363 nan 8.270 nan 0.000 0.436 363 Q N 0.289 120.088 119.800 -0.001 0.000 2.181 363 Q HA -0.183 4.158 4.340 0.002 0.000 0.205 363 Q C 1.955 177.956 176.000 0.002 0.000 0.980 363 Q CA 1.568 57.371 55.803 0.000 0.000 0.862 363 Q CB -0.113 28.626 28.738 0.001 0.000 0.905 363 Q HN 0.256 nan 8.270 nan 0.000 0.429 364 R N -0.223 120.279 120.500 0.003 0.000 2.073 364 R HA -0.023 4.319 4.340 0.002 0.000 0.229 364 R C 2.294 178.595 176.300 0.002 0.000 1.120 364 R CA 0.890 56.992 56.100 0.004 0.000 0.967 364 R CB 0.062 30.364 30.300 0.005 0.000 0.862 364 R HN 0.121 nan 8.270 nan 0.000 0.436 365 R N 0.207 120.707 120.500 0.000 0.000 2.096 365 R HA -0.183 4.158 4.340 0.002 0.000 0.240 365 R C 2.142 178.442 176.300 0.000 0.000 1.139 365 R CA 1.841 57.941 56.100 -0.001 0.000 0.952 365 R CB -0.257 30.042 30.300 -0.002 0.000 0.854 365 R HN 0.172 nan 8.270 nan 0.000 0.436 366 E N 0.196 120.397 120.200 0.000 0.000 2.023 366 E HA -0.149 4.203 4.350 0.002 0.000 0.196 366 E C 2.050 178.651 176.600 0.002 0.000 1.003 366 E CA 1.226 57.626 56.400 0.001 0.000 0.809 366 E CB -0.415 29.285 29.700 0.000 0.000 0.755 366 E HN 0.048 nan 8.360 nan 0.000 0.449 367 V N 2.003 121.918 119.914 0.002 0.000 2.324 367 V HA -0.288 3.834 4.120 0.002 0.000 0.250 367 V C 1.535 177.631 176.094 0.004 0.000 1.060 367 V CA 1.980 64.282 62.300 0.003 0.000 1.042 367 V CB -0.634 31.191 31.823 0.005 0.000 0.650 367 V HN 0.303 nan 8.190 nan 0.000 0.450 368 N N 0.138 118.840 118.700 0.003 0.000 2.609 368 N HA -0.021 4.720 4.740 0.002 0.000 0.190 368 N C 0.628 176.140 175.510 0.003 0.000 1.157 368 N CA 0.605 53.657 53.050 0.003 0.000 0.918 368 N CB 0.007 38.495 38.487 0.003 0.000 0.978 368 N HN 0.616 nan 8.380 nan 0.000 0.448 369 K N 0.000 120.401 120.400 0.002 0.000 2.780 369 K HA 0.000 4.321 4.320 0.002 0.000 0.191 369 K CA 0.000 56.288 56.287 0.002 0.000 0.838 369 K CB 0.000 32.501 32.500 0.001 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543