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 2byl_1_C DATA FIRST_RESID 36 DATA SEQUENCE GPPTSDDIFE REYKYGAHNA HPLPVALERG KGIYLWDVEG RKYFDFLSSI DATA SEQUENCE SAVNQGHCHP KIVNALKSQV DKLTLTSRAF YNNVLGEYEE YITKLFNYHK DATA SEQUENCE VLPMNTGVEA GETACKLARK WGYTVKGIQK YKAKIVFAAG NFWGRTLSAI DATA SEQUENCE SSSTDPTSYD GFGPFMPGFD IIPYNDLPAL ERALQDPNVA AFMVEPIQGE DATA SEQUENCE AGVVVPDPGY LMGVRELCTR HQVLFIADEI QTGLARTGRW LAVDYENVRP DATA SEQUENCE DIVLLGKALS GGLYPVSAVL CDDDIMLTIK PGEHFSTYGG NPLGCRVAIA DATA SEQUENCE ALEVLEEENL AENADKLGII LRNELMKLPS DVVTAVRGKG LLNAIVIKET DATA SEQUENCE KDWDAWKVCL RLRDNGLLAK PTHGDIIRFA PPLVIKEDEL RESIEIINKT DATA SEQUENCE ILSF 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 4.139 3.960 0.299 0.000 0.244 36 G C 0.000 174.895 174.900 -0.008 0.000 0.946 36 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 37 P HA 0.430 nan 4.420 nan 0.000 0.276 37 P C -2.637 174.652 177.300 -0.018 0.000 1.235 37 P CA -1.033 62.059 63.100 -0.013 0.000 0.772 37 P CB 0.824 32.516 31.700 -0.013 0.000 0.871 38 P HA 0.035 nan 4.420 nan 0.000 0.260 38 P C 0.164 177.432 177.300 -0.053 0.000 1.172 38 P CA 0.535 63.615 63.100 -0.034 0.000 0.760 38 P CB 0.173 31.853 31.700 -0.033 0.000 0.773 39 T N 1.997 116.512 114.554 -0.065 0.000 2.868 39 T HA 0.058 4.587 4.350 0.299 0.000 0.292 39 T C 1.642 176.229 174.700 -0.187 0.000 1.028 39 T CA -0.085 61.963 62.100 -0.087 0.000 1.059 39 T CB 0.529 69.362 68.868 -0.059 0.000 0.991 39 T HN 0.233 nan 8.240 nan 0.000 0.531 40 S N 1.525 117.081 115.700 -0.240 0.000 2.359 40 S HA -0.144 4.505 4.470 0.299 0.000 0.224 40 S C 1.756 175.774 174.600 -0.969 0.000 1.035 40 S CA 1.270 59.132 58.200 -0.564 0.000 1.018 40 S CB -0.287 62.697 63.200 -0.360 0.000 0.876 40 S HN 0.664 nan 8.310 nan 0.000 0.448 41 D N 1.217 121.366 120.400 -0.419 0.000 2.149 41 D HA -0.096 4.724 4.640 0.299 0.000 0.198 41 D C 1.543 177.766 176.300 -0.128 0.000 0.990 41 D CA 0.927 54.833 54.000 -0.157 0.000 0.839 41 D CB -0.494 40.322 40.800 0.026 0.000 0.948 41 D HN 0.321 nan 8.370 nan 0.000 0.460 42 D N 0.463 120.780 120.400 -0.138 0.000 2.123 42 D HA -0.103 4.716 4.640 0.299 0.000 0.196 42 D C 2.322 178.583 176.300 -0.066 0.000 0.992 42 D CA 0.433 54.394 54.000 -0.065 0.000 0.833 42 D CB -0.277 40.493 40.800 -0.051 0.000 0.954 42 D HN 0.289 nan 8.370 nan 0.000 0.455 43 I N 0.351 120.804 120.570 -0.195 0.000 2.179 43 I HA -0.266 4.083 4.170 0.299 0.000 0.242 43 I C 2.100 178.232 176.117 0.025 0.000 1.088 43 I CA 0.783 62.003 61.300 -0.133 0.000 1.357 43 I CB -0.233 37.630 38.000 -0.229 0.000 1.051 43 I HN -0.099 nan 8.210 nan 0.000 0.409 44 F N 1.136 121.125 119.950 0.066 0.000 2.134 44 F HA -0.220 4.485 4.527 0.297 0.000 0.299 44 F C 2.609 178.465 175.800 0.094 0.000 1.097 44 F CA 1.412 59.455 58.000 0.071 0.000 1.264 44 F CB -1.324 37.701 39.000 0.042 0.000 1.001 44 F HN 0.224 nan 8.300 nan 0.000 0.479 45 E N 1.164 121.498 120.200 0.225 0.000 2.058 45 E HA -0.284 4.245 4.350 0.299 0.000 0.194 45 E C 2.490 179.207 176.600 0.195 0.000 0.997 45 E CA 1.558 58.056 56.400 0.163 0.000 0.801 45 E CB -0.339 29.416 29.700 0.093 0.000 0.746 45 E HN 0.406 nan 8.360 nan 0.000 0.450 46 R N 0.470 121.085 120.500 0.193 0.000 2.081 46 R HA -0.131 4.389 4.340 0.299 0.000 0.235 46 R C 2.346 178.826 176.300 0.300 0.000 1.131 46 R CA 1.789 58.050 56.100 0.268 0.000 0.960 46 R CB -0.044 30.399 30.300 0.237 0.000 0.856 46 R HN 0.269 nan 8.270 nan 0.000 0.436 47 E N -0.730 119.623 120.200 0.255 0.000 2.077 47 E HA -0.246 4.283 4.350 0.299 0.000 0.193 47 E C 1.712 178.454 176.600 0.237 0.000 0.989 47 E CA 1.279 57.824 56.400 0.241 0.000 0.800 47 E CB -0.210 29.625 29.700 0.225 0.000 0.746 47 E HN 0.390 nan 8.360 nan 0.000 0.452 48 Y N 1.858 122.232 120.300 0.123 0.000 2.165 48 Y HA -0.290 4.439 4.550 0.298 0.000 0.286 48 Y C 2.378 178.365 175.900 0.145 0.000 1.155 48 Y CA 2.056 60.224 58.100 0.114 0.000 1.164 48 Y CB 0.042 38.514 38.460 0.020 0.000 0.978 48 Y HN -0.158 nan 8.280 nan 0.000 0.513 49 K N -1.512 118.913 120.400 0.041 0.000 2.062 49 K HA -0.159 4.340 4.320 0.299 0.000 0.205 49 K C 1.124 177.445 176.600 -0.464 0.000 1.051 49 K CA 1.809 57.897 56.287 -0.333 0.000 0.941 49 K CB -0.251 31.839 32.500 -0.683 0.000 0.719 49 K HN 0.373 nan 8.250 nan 0.000 0.440 50 Y N -0.977 119.359 120.300 0.059 0.000 2.430 50 Y HA 0.336 5.065 4.550 0.299 0.000 0.248 50 Y C 0.876 176.782 175.900 0.010 0.000 1.108 50 Y CA -0.161 57.954 58.100 0.025 0.000 1.264 50 Y CB 0.941 39.422 38.460 0.036 0.000 1.172 50 Y HN -0.003 nan 8.280 nan 0.000 0.520 51 G N 0.094 108.977 108.800 0.138 0.000 2.432 51 G HA2 0.608 4.747 3.960 0.299 0.000 0.331 51 G HA3 0.608 4.747 3.960 0.299 0.000 0.331 51 G C -0.544 174.375 174.900 0.032 0.000 1.170 51 G CA -0.447 44.711 45.100 0.098 0.000 0.943 51 G HN 0.238 nan 8.290 nan 0.000 0.483 52 A N 0.178 123.000 122.820 0.004 0.000 2.507 52 A HA 0.288 4.787 4.320 0.299 0.000 0.235 52 A C 0.226 177.856 177.584 0.077 0.000 1.070 52 A CA -0.040 51.964 52.037 -0.056 0.000 0.768 52 A CB -0.083 18.902 19.000 -0.025 0.000 1.011 52 A HN 0.854 nan 8.150 nan 0.000 0.502 53 H N 1.490 120.524 119.070 -0.060 0.000 2.595 53 H HA 0.051 4.786 4.556 0.298 0.000 0.264 53 H C 0.708 176.031 175.328 -0.007 0.000 1.503 53 H CA -0.132 55.889 56.048 -0.044 0.000 1.142 53 H CB 0.146 29.856 29.762 -0.088 0.000 1.554 53 H HN 0.790 nan 8.280 nan 0.000 0.501 54 N N 0.335 119.105 118.700 0.117 0.000 2.409 54 N HA 0.011 4.930 4.740 0.299 0.000 0.174 54 N C 0.792 176.350 175.510 0.080 0.000 1.037 54 N CA 0.070 53.169 53.050 0.081 0.000 0.898 54 N CB 0.409 38.928 38.487 0.054 0.000 1.010 54 N HN 0.210 nan 8.380 nan 0.000 0.445 55 A N 0.164 123.040 122.820 0.093 0.000 2.242 55 A HA 0.353 4.853 4.320 0.299 0.000 0.304 55 A C -0.560 177.117 177.584 0.154 0.000 1.100 55 A CA -0.523 51.576 52.037 0.102 0.000 0.860 55 A CB 0.420 19.473 19.000 0.087 0.000 1.168 55 A HN 0.516 nan 8.150 nan 0.000 0.503 56 H N 0.758 119.842 119.070 0.023 0.000 2.490 56 H HA 0.312 5.047 4.556 0.299 0.000 0.230 56 H C -2.737 172.665 175.328 0.124 0.000 1.417 56 H CA -1.488 54.572 56.048 0.018 0.000 1.449 56 H CB 0.634 30.367 29.762 -0.047 0.000 1.649 56 H HN 0.559 nan 8.280 nan 0.000 0.519 57 P HA 0.109 nan 4.420 nan 0.000 0.281 57 P C -0.157 177.166 177.300 0.038 0.000 1.249 57 P CA -0.815 62.293 63.100 0.014 0.000 0.810 57 P CB 2.139 33.849 31.700 0.017 0.000 1.008 58 L N 4.418 125.572 121.223 -0.114 0.000 2.410 58 L HA 0.220 4.739 4.340 0.299 0.000 0.273 58 L C -1.879 174.859 176.870 -0.221 0.000 1.152 58 L CA -1.698 52.953 54.840 -0.315 0.000 0.855 58 L CB -0.297 41.461 42.059 -0.501 0.000 1.129 58 L HN 0.269 nan 8.230 nan 0.000 0.463 59 P HA 0.061 nan 4.420 nan 0.000 0.258 59 P C -1.233 176.010 177.300 -0.095 0.000 1.563 59 P CA 0.183 62.995 63.100 -0.480 0.000 1.241 59 P CB -0.394 30.973 31.700 -0.555 0.000 1.811 60 V N -0.281 119.678 119.914 0.075 0.000 2.733 60 V HA 0.851 5.151 4.120 0.299 0.000 0.306 60 V C -0.631 175.605 176.094 0.238 0.000 1.084 60 V CA -1.483 60.919 62.300 0.170 0.000 0.905 60 V CB 2.031 33.765 31.823 -0.148 0.000 1.010 60 V HN 0.282 nan 8.190 nan 0.000 0.424 61 A N 6.194 129.136 122.820 0.203 0.000 2.412 61 A HA 0.775 5.275 4.320 0.299 0.000 0.334 61 A C -0.624 176.998 177.584 0.063 0.000 1.419 61 A CA -0.492 51.609 52.037 0.106 0.000 0.930 61 A CB 0.141 19.086 19.000 -0.091 0.000 1.149 61 A HN 0.799 nan 8.150 nan 0.000 0.515 62 L N 2.273 123.530 121.223 0.058 0.000 2.312 62 L HA 0.398 4.918 4.340 0.299 0.000 0.281 62 L C 1.208 178.120 176.870 0.069 0.000 1.070 62 L CA 0.319 55.197 54.840 0.064 0.000 0.805 62 L CB 0.833 42.907 42.059 0.025 0.000 1.174 62 L HN 0.932 nan 8.230 nan 0.000 0.434 63 E N 1.246 121.503 120.200 0.095 0.000 2.541 63 E HA 0.229 4.758 4.350 0.299 0.000 0.219 63 E C 0.395 177.041 176.600 0.076 0.000 0.922 63 E CA -0.355 56.087 56.400 0.069 0.000 1.095 63 E CB 1.047 30.775 29.700 0.047 0.000 1.112 63 E HN 0.493 nan 8.360 nan 0.000 0.516 64 R N -0.069 120.516 120.500 0.141 0.000 2.668 64 R HA 0.613 5.133 4.340 0.299 0.000 0.272 64 R C -1.562 174.909 176.300 0.285 0.000 1.019 64 R CA -0.519 55.678 56.100 0.161 0.000 0.894 64 R CB 2.303 32.640 30.300 0.061 0.000 1.228 64 R HN 0.145 nan 8.270 nan 0.000 0.460 65 G N 2.229 111.155 108.800 0.209 0.000 2.731 65 G HA2 0.498 4.637 3.960 0.299 0.000 0.298 65 G HA3 0.498 4.637 3.960 0.299 0.000 0.298 65 G C -1.843 173.239 174.900 0.302 0.000 1.424 65 G CA -0.462 44.721 45.100 0.138 0.000 1.029 65 G HN 0.444 nan 8.290 nan 0.000 0.518 66 K N 1.642 122.299 120.400 0.428 0.000 2.588 66 K HA 0.552 5.052 4.320 0.299 0.000 0.250 66 K C 0.794 177.600 176.600 0.344 0.000 0.972 66 K CA 0.362 56.871 56.287 0.370 0.000 0.821 66 K CB 1.394 34.093 32.500 0.332 0.000 1.249 66 K HN 1.756 nan 8.250 nan 0.000 0.442 67 G N 3.761 112.717 108.800 0.260 0.000 2.596 67 G HA2 -0.366 3.773 3.960 0.299 0.000 0.304 67 G HA3 -0.366 3.773 3.960 0.299 0.000 0.304 67 G C 0.732 175.721 174.900 0.149 0.000 1.189 67 G CA 0.607 45.814 45.100 0.177 0.000 0.986 67 G HN 0.934 nan 8.290 nan 0.000 0.548 68 I N -1.723 118.833 120.570 -0.024 0.000 3.578 68 I HA 0.470 4.819 4.170 0.299 0.000 0.295 68 I C 0.581 176.536 176.117 -0.270 0.000 1.280 68 I CA -0.034 61.166 61.300 -0.166 0.000 1.347 68 I CB -0.115 37.697 38.000 -0.314 0.000 1.051 68 I HN 0.233 nan 8.210 nan 0.000 0.460 69 Y N 1.559 121.855 120.300 -0.007 0.000 2.420 69 Y HA 0.762 5.490 4.550 0.297 0.000 0.334 69 Y C -0.206 175.519 175.900 -0.292 0.000 1.094 69 Y CA -0.948 56.974 58.100 -0.298 0.000 1.126 69 Y CB 1.562 39.643 38.460 -0.633 0.000 1.217 69 Y HN -0.103 nan 8.280 nan 0.000 0.462 70 L N 1.740 122.833 121.223 -0.217 0.000 2.354 70 L HA 0.513 5.033 4.340 0.299 0.000 0.264 70 L C -1.183 175.594 176.870 -0.154 0.000 1.008 70 L CA -0.694 54.081 54.840 -0.110 0.000 0.819 70 L CB 2.194 44.208 42.059 -0.075 0.000 1.339 70 L HN 0.528 nan 8.230 nan 0.000 0.420 71 W N 1.243 122.606 121.300 0.105 0.000 2.785 71 W HA 0.279 5.115 4.660 0.295 0.000 0.333 71 W C -0.711 175.886 176.519 0.130 0.000 1.062 71 W CA -0.781 56.642 57.345 0.131 0.000 1.233 71 W CB 2.290 31.773 29.460 0.038 0.000 1.413 71 W HN 0.520 nan 8.180 nan 0.000 0.489 72 D N -0.658 119.986 120.400 0.408 0.000 2.451 72 D HA 0.151 4.970 4.640 0.299 0.000 0.259 72 D C 1.082 177.492 176.300 0.184 0.000 1.201 72 D CA -0.537 53.620 54.000 0.263 0.000 1.028 72 D CB 0.424 41.402 40.800 0.296 0.000 1.095 72 D HN 0.144 nan 8.370 nan 0.000 0.539 73 V N -2.631 117.342 119.914 0.098 0.000 3.078 73 V HA -0.067 4.233 4.120 0.299 0.000 0.265 73 V C 1.222 177.342 176.094 0.044 0.000 1.122 73 V CA 1.277 63.606 62.300 0.048 0.000 1.141 73 V CB -1.039 30.780 31.823 -0.006 0.000 0.735 73 V HN 0.403 nan 8.190 nan 0.000 0.498 74 E N 1.169 121.410 120.200 0.068 0.000 2.478 74 E HA 0.348 4.877 4.350 0.299 0.000 0.194 74 E C 1.743 178.384 176.600 0.068 0.000 1.045 74 E CA 0.834 57.267 56.400 0.054 0.000 0.868 74 E CB 0.146 29.878 29.700 0.053 0.000 0.885 74 E HN 0.819 nan 8.360 nan 0.000 0.505 75 G N 1.007 109.876 108.800 0.116 0.000 2.175 75 G HA2 -0.327 3.812 3.960 0.299 0.000 0.244 75 G HA3 -0.327 3.812 3.960 0.299 0.000 0.244 75 G C 0.144 175.165 174.900 0.202 0.000 0.982 75 G CA -0.107 45.085 45.100 0.153 0.000 0.641 75 G HN 0.186 nan 8.290 nan 0.000 0.527 76 R N 0.386 120.953 120.500 0.111 0.000 2.543 76 R HA 0.473 4.992 4.340 0.299 0.000 0.277 76 R C 0.426 176.587 176.300 -0.232 0.000 1.074 76 R CA 0.117 56.160 56.100 -0.096 0.000 1.076 76 R CB 0.704 30.882 30.300 -0.203 0.000 0.993 76 R HN 0.268 nan 8.270 nan 0.000 0.459 77 K N 2.377 122.484 120.400 -0.487 0.000 2.138 77 K HA 0.313 4.812 4.320 0.299 0.000 0.263 77 K C -1.434 174.720 176.600 -0.744 0.000 0.965 77 K CA -0.449 55.394 56.287 -0.740 0.000 0.868 77 K CB 0.848 32.897 32.500 -0.751 0.000 1.083 77 K HN 0.410 nan 8.250 nan 0.000 0.443 78 Y N 1.847 121.926 120.300 -0.370 0.000 2.524 78 Y HA 0.351 5.081 4.550 0.299 0.000 0.347 78 Y C -0.677 175.168 175.900 -0.091 0.000 1.005 78 Y CA -1.034 56.983 58.100 -0.139 0.000 1.025 78 Y CB 1.154 39.578 38.460 -0.059 0.000 1.275 78 Y HN 0.377 nan 8.280 nan 0.000 0.460 79 F N 1.751 121.826 119.950 0.209 0.000 2.504 79 F HA 0.088 4.794 4.527 0.299 0.000 0.369 79 F C 0.603 176.526 175.800 0.206 0.000 1.082 79 F CA -0.125 57.969 58.000 0.156 0.000 1.216 79 F CB 0.406 39.486 39.000 0.134 0.000 1.108 79 F HN 0.415 nan 8.300 nan 0.000 0.554 80 D N 3.779 124.369 120.400 0.318 0.000 2.352 80 D HA 0.068 4.887 4.640 0.299 0.000 0.245 80 D C -0.448 176.071 176.300 0.364 0.000 1.224 80 D CA 0.081 54.254 54.000 0.290 0.000 0.879 80 D CB -0.018 40.932 40.800 0.251 0.000 1.057 80 D HN 0.279 nan 8.370 nan 0.000 0.491 81 F N 3.957 123.986 119.950 0.131 0.000 2.923 81 F HA 0.243 4.950 4.527 0.299 0.000 0.314 81 F C 0.814 176.695 175.800 0.134 0.000 1.196 81 F CA -0.278 57.808 58.000 0.143 0.000 1.320 81 F CB 0.434 39.552 39.000 0.197 0.000 0.953 81 F HN 0.356 nan 8.300 nan 0.000 0.505 82 L N -1.218 120.097 121.223 0.153 0.000 3.066 82 L HA 0.270 4.789 4.340 0.299 0.000 0.272 82 L C 1.061 177.954 176.870 0.037 0.000 1.101 82 L CA 0.668 55.557 54.840 0.082 0.000 1.022 82 L CB 0.062 42.163 42.059 0.069 0.000 1.600 82 L HN -0.065 nan 8.230 nan 0.000 0.559 83 S N 0.562 116.290 115.700 0.045 0.000 3.614 83 S HA -0.198 4.452 4.470 0.299 0.000 0.360 83 S C 0.592 175.189 174.600 -0.004 0.000 1.023 83 S CA 0.736 58.928 58.200 -0.012 0.000 1.114 83 S CB -2.224 60.943 63.200 -0.055 0.000 0.907 83 S HN 0.554 nan 8.310 nan 0.000 0.470 84 S N 0.033 115.764 115.700 0.052 0.000 3.550 84 S HA -0.213 4.437 4.470 0.299 0.000 0.372 84 S C 0.586 175.202 174.600 0.026 0.000 0.966 84 S CA 0.600 58.832 58.200 0.052 0.000 1.229 84 S CB -1.403 61.838 63.200 0.068 0.000 0.917 84 S HN 1.347 nan 8.310 nan 0.000 0.496 85 I N -1.705 118.873 120.570 0.014 0.000 6.214 85 I HA -0.280 4.069 4.170 0.299 0.000 0.126 85 I C 0.932 177.056 176.117 0.012 0.000 1.821 85 I CA 1.190 62.491 61.300 0.002 0.000 2.045 85 I CB -2.925 35.072 38.000 -0.007 0.000 3.452 85 I HN 1.170 nan 8.210 nan 0.000 0.172 86 S N -0.941 114.763 115.700 0.006 0.000 3.672 86 S HA -0.237 4.413 4.470 0.299 0.000 0.319 86 S C 1.204 175.812 174.600 0.015 0.000 1.151 86 S CA 1.538 59.742 58.200 0.007 0.000 0.911 86 S CB -1.048 62.163 63.200 0.020 0.000 0.939 86 S HN 1.568 nan 8.310 nan 0.000 0.524 87 A N 0.004 122.828 122.820 0.008 0.000 2.220 87 A HA 0.536 5.036 4.320 0.299 0.000 0.211 87 A C 1.110 178.685 177.584 -0.016 0.000 1.176 87 A CA 0.793 52.839 52.037 0.015 0.000 0.834 87 A CB 0.267 19.285 19.000 0.029 0.000 0.868 87 A HN 1.626 nan 8.150 nan 0.000 0.488 88 V N -2.250 117.621 119.914 -0.073 0.000 2.611 88 V HA 0.309 4.608 4.120 0.299 0.000 0.286 88 V C 0.361 176.391 176.094 -0.107 0.000 1.118 88 V CA -0.537 61.680 62.300 -0.137 0.000 1.334 88 V CB -0.760 30.837 31.823 -0.377 0.000 1.555 88 V HN 0.179 nan 8.190 nan 0.000 0.594 89 N N 2.034 120.705 118.700 -0.048 0.000 2.184 89 N HA -0.202 4.718 4.740 0.299 0.000 0.190 89 N C 1.457 176.945 175.510 -0.036 0.000 1.011 89 N CA 1.870 54.897 53.050 -0.037 0.000 0.867 89 N CB -0.224 38.258 38.487 -0.009 0.000 0.993 89 N HN 0.750 nan 8.380 nan 0.000 0.433 90 Q N -0.415 119.368 119.800 -0.028 0.000 2.320 90 Q HA 0.382 4.901 4.340 0.299 0.000 0.201 90 Q C 0.408 176.455 176.000 0.078 0.000 0.910 90 Q CA 0.224 56.023 55.803 -0.006 0.000 0.946 90 Q CB 0.425 29.120 28.738 -0.073 0.000 1.062 90 Q HN 0.313 nan 8.270 nan 0.000 0.503 91 G N 0.449 109.256 108.800 0.012 0.000 2.716 91 G HA2 -0.206 3.934 3.960 0.299 0.000 0.686 91 G HA3 -0.206 3.934 3.960 0.299 0.000 0.686 91 G C -1.051 173.865 174.900 0.027 0.000 1.337 91 G CA -0.940 44.181 45.100 0.033 0.000 0.829 91 G HN 0.305 nan 8.290 nan 0.000 0.599 92 H N -0.462 118.678 119.070 0.118 0.000 2.848 92 H HA 0.234 4.967 4.556 0.294 0.000 0.341 92 H C 1.525 176.937 175.328 0.140 0.000 1.060 92 H CA 1.092 57.217 56.048 0.128 0.000 1.444 92 H CB 0.516 30.361 29.762 0.138 0.000 1.446 92 H HN 1.263 nan 8.280 nan 0.000 0.583 93 C N 2.906 122.351 119.300 0.242 0.000 4.300 93 C HA -0.188 4.452 4.460 0.299 0.000 0.304 93 C C 1.105 176.193 174.990 0.164 0.000 1.367 93 C CA 0.167 59.295 59.018 0.184 0.000 2.032 93 C CB -2.997 24.842 27.740 0.165 0.000 1.285 93 C HN 0.790 nan 8.230 nan 0.000 0.737 94 H N 2.435 121.561 119.070 0.092 0.000 3.004 94 H HA 0.072 4.804 4.556 0.294 0.000 0.316 94 H C -0.785 174.583 175.328 0.068 0.000 1.014 94 H CA -0.161 55.933 56.048 0.076 0.000 1.454 94 H CB 1.209 31.008 29.762 0.062 0.000 1.472 94 H HN 0.301 nan 8.280 nan 0.000 0.571 95 P HA -0.154 nan 4.420 nan 0.000 0.220 95 P C 1.453 178.823 177.300 0.117 0.000 1.148 95 P CA 0.941 64.042 63.100 0.001 0.000 0.803 95 P CB 0.401 32.054 31.700 -0.079 0.000 0.782 96 K N 0.127 120.700 120.400 0.287 0.000 2.097 96 K HA -0.030 4.470 4.320 0.299 0.000 0.205 96 K C 2.089 178.799 176.600 0.183 0.000 1.050 96 K CA 0.907 57.345 56.287 0.252 0.000 0.938 96 K CB -0.410 32.275 32.500 0.307 0.000 0.718 96 K HN 0.191 nan 8.250 nan 0.000 0.442 97 I N 0.227 120.930 120.570 0.223 0.000 2.333 97 I HA -0.195 4.155 4.170 0.299 0.000 0.246 97 I C 2.246 178.429 176.117 0.110 0.000 1.106 97 I CA 0.339 61.714 61.300 0.126 0.000 1.411 97 I CB -0.198 37.868 38.000 0.110 0.000 1.082 97 I HN -0.191 nan 8.210 nan 0.000 0.420 98 V N 1.674 121.663 119.914 0.126 0.000 2.324 98 V HA -0.303 3.996 4.120 0.299 0.000 0.250 98 V C 2.171 178.309 176.094 0.073 0.000 1.060 98 V CA 2.030 64.387 62.300 0.095 0.000 1.042 98 V CB -0.804 31.072 31.823 0.087 0.000 0.650 98 V HN 0.480 nan 8.190 nan 0.000 0.450 99 N N 0.024 118.766 118.700 0.070 0.000 2.270 99 N HA -0.028 4.891 4.740 0.299 0.000 0.181 99 N C 1.892 177.427 175.510 0.042 0.000 1.016 99 N CA 1.377 54.458 53.050 0.051 0.000 0.870 99 N CB -0.332 38.184 38.487 0.049 0.000 0.979 99 N HN 0.492 nan 8.380 nan 0.000 0.431 100 A N 1.249 124.095 122.820 0.044 0.000 1.883 100 A HA -0.121 4.378 4.320 0.299 0.000 0.217 100 A C 2.271 179.867 177.584 0.020 0.000 1.186 100 A CA 1.034 53.086 52.037 0.025 0.000 0.624 100 A CB -0.754 18.258 19.000 0.021 0.000 0.822 100 A HN 0.218 nan 8.150 nan 0.000 0.444 101 L N -0.208 121.036 121.223 0.036 0.000 1.994 101 L HA -0.149 4.371 4.340 0.299 0.000 0.208 101 L C 2.363 179.258 176.870 0.041 0.000 1.071 101 L CA 2.258 57.123 54.840 0.042 0.000 0.745 101 L CB -0.410 41.693 42.059 0.073 0.000 0.892 101 L HN 0.325 nan 8.230 nan 0.000 0.431 102 K N -1.269 119.157 120.400 0.043 0.000 2.103 102 K HA -0.172 4.327 4.320 0.299 0.000 0.207 102 K C 2.350 178.967 176.600 0.028 0.000 1.048 102 K CA 1.505 57.815 56.287 0.037 0.000 0.930 102 K CB -0.340 32.182 32.500 0.036 0.000 0.716 102 K HN 0.381 nan 8.250 nan 0.000 0.444 103 S N 0.890 116.604 115.700 0.024 0.000 2.355 103 S HA -0.195 4.455 4.470 0.299 0.000 0.222 103 S C 2.091 176.699 174.600 0.014 0.000 1.031 103 S CA 1.432 59.642 58.200 0.017 0.000 0.993 103 S CB -0.034 63.174 63.200 0.014 0.000 0.859 103 S HN 0.214 nan 8.310 nan 0.000 0.453 104 Q N 0.726 120.532 119.800 0.010 0.000 2.172 104 Q HA 0.088 4.607 4.340 0.299 0.000 0.200 104 Q C 1.960 177.968 176.000 0.014 0.000 0.964 104 Q CA 1.397 57.203 55.803 0.004 0.000 0.855 104 Q CB -0.838 27.892 28.738 -0.014 0.000 0.918 104 Q HN 0.377 nan 8.270 nan 0.000 0.444 105 V N 0.918 120.847 119.914 0.026 0.000 2.568 105 V HA -0.220 4.079 4.120 0.299 0.000 0.253 105 V C 0.853 176.967 176.094 0.034 0.000 1.072 105 V CA 2.317 64.641 62.300 0.039 0.000 1.084 105 V CB -0.329 31.526 31.823 0.053 0.000 0.676 105 V HN 0.405 nan 8.190 nan 0.000 0.469 106 D N -0.936 119.479 120.400 0.026 0.000 2.355 106 D HA -0.029 4.790 4.640 0.299 0.000 0.218 106 D C 1.950 178.260 176.300 0.018 0.000 1.004 106 D CA 0.644 54.657 54.000 0.021 0.000 0.880 106 D CB 0.258 41.069 40.800 0.018 0.000 0.911 106 D HN 0.541 nan 8.370 nan 0.000 0.528 107 K N -0.443 119.967 120.400 0.017 0.000 2.214 107 K HA 0.293 4.792 4.320 0.299 0.000 0.210 107 K C 0.585 177.194 176.600 0.015 0.000 1.036 107 K CA 0.157 56.452 56.287 0.013 0.000 0.958 107 K CB 1.451 33.956 32.500 0.009 0.000 0.973 107 K HN -0.082 nan 8.250 nan 0.000 0.466 108 L N 0.778 122.012 121.223 0.018 0.000 2.643 108 L HA 0.095 4.615 4.340 0.299 0.000 0.257 108 L C -0.240 176.644 176.870 0.024 0.000 0.922 108 L CA -0.023 54.830 54.840 0.022 0.000 0.909 108 L CB 2.201 44.272 42.059 0.019 0.000 1.424 108 L HN 0.364 nan 8.230 nan 0.000 0.422 109 T N 1.141 115.717 114.554 0.037 0.000 2.987 109 T HA 0.289 4.818 4.350 0.299 0.000 0.248 109 T C -0.206 174.523 174.700 0.049 0.000 0.997 109 T CA -0.015 62.117 62.100 0.053 0.000 1.013 109 T CB 0.772 69.700 68.868 0.100 0.000 1.077 109 T HN 0.255 nan 8.240 nan 0.000 0.483 110 L N 1.938 123.177 121.223 0.027 0.000 2.543 110 L HA 0.608 5.127 4.340 0.299 0.000 0.265 110 L C 0.571 177.440 176.870 -0.003 0.000 0.945 110 L CA 0.239 55.065 54.840 -0.024 0.000 0.869 110 L CB 2.073 44.065 42.059 -0.112 0.000 1.294 110 L HN 0.253 nan 8.230 nan 0.000 0.405 111 T N -0.345 114.216 114.554 0.013 0.000 2.985 111 T HA 0.353 4.883 4.350 0.299 0.000 0.254 111 T C 0.622 175.335 174.700 0.021 0.000 1.021 111 T CA 0.550 62.705 62.100 0.091 0.000 0.957 111 T CB -0.272 68.702 68.868 0.176 0.000 1.047 111 T HN 1.720 nan 8.240 nan 0.000 0.511 112 S N 1.638 117.296 115.700 -0.069 0.000 3.769 112 S HA -0.203 4.446 4.470 0.299 0.000 0.656 112 S C 0.349 174.882 174.600 -0.112 0.000 1.960 112 S CA 0.045 58.185 58.200 -0.100 0.000 2.104 112 S CB -0.785 62.346 63.200 -0.115 0.000 0.328 112 S HN 0.481 nan 8.310 nan 0.000 1.640 113 R N 1.005 121.433 120.500 -0.119 0.000 2.320 113 R HA 0.400 4.919 4.340 0.299 0.000 0.211 113 R C 2.275 178.330 176.300 -0.408 0.000 0.931 113 R CA 0.867 56.814 56.100 -0.255 0.000 1.071 113 R CB -1.589 28.538 30.300 -0.289 0.000 1.025 113 R HN 0.817 nan 8.270 nan 0.000 0.495 114 A N 0.357 122.921 122.820 -0.427 0.000 2.015 114 A HA 0.043 4.542 4.320 0.299 0.000 0.219 114 A C 0.251 177.331 177.584 -0.839 0.000 1.163 114 A CA 1.026 52.649 52.037 -0.689 0.000 0.646 114 A CB -0.010 18.442 19.000 -0.912 0.000 0.806 114 A HN 0.108 nan 8.150 nan 0.000 0.448 115 F N -3.970 115.912 119.950 -0.112 0.000 2.664 115 F HA 0.612 5.316 4.527 0.295 0.000 0.329 115 F C -0.484 175.253 175.800 -0.105 0.000 1.090 115 F CA -1.905 56.061 58.000 -0.057 0.000 0.978 115 F CB 0.439 39.447 39.000 0.012 0.000 1.378 115 F HN -0.018 nan 8.300 nan 0.000 0.495 116 Y N 0.749 121.156 120.300 0.178 0.000 2.301 116 Y HA 0.341 5.070 4.550 0.298 0.000 0.325 116 Y C 0.274 176.225 175.900 0.085 0.000 1.203 116 Y CA -0.556 57.597 58.100 0.088 0.000 1.255 116 Y CB 0.759 39.252 38.460 0.057 0.000 1.232 116 Y HN 0.594 nan 8.280 nan 0.000 0.501 117 N N -0.571 118.257 118.700 0.212 0.000 2.404 117 N HA 0.205 5.124 4.740 0.299 0.000 0.297 117 N C -0.085 175.499 175.510 0.124 0.000 1.163 117 N CA -0.794 52.338 53.050 0.136 0.000 0.864 117 N CB 0.802 39.339 38.487 0.083 0.000 1.247 117 N HN 0.637 nan 8.380 nan 0.000 0.510 118 N N -0.033 118.714 118.700 0.078 0.000 2.459 118 N HA -0.127 4.792 4.740 0.299 0.000 0.181 118 N C 0.348 175.895 175.510 0.061 0.000 1.046 118 N CA 0.502 53.587 53.050 0.058 0.000 0.904 118 N CB 0.103 38.609 38.487 0.032 0.000 0.964 118 N HN 0.289 nan 8.380 nan 0.000 0.444 119 V N -0.005 119.947 119.914 0.063 0.000 2.685 119 V HA 0.016 4.316 4.120 0.299 0.000 0.244 119 V C 2.159 178.316 176.094 0.105 0.000 1.054 119 V CA 0.357 62.694 62.300 0.061 0.000 1.076 119 V CB -0.432 31.405 31.823 0.025 0.000 0.725 119 V HN 0.260 nan 8.190 nan 0.000 0.467 120 L N 2.138 123.432 121.223 0.118 0.000 1.990 120 L HA -0.090 4.430 4.340 0.299 0.000 0.213 120 L C 2.343 179.338 176.870 0.209 0.000 1.072 120 L CA 2.677 57.622 54.840 0.175 0.000 0.755 120 L CB -1.395 40.752 42.059 0.146 0.000 0.889 120 L HN 0.278 nan 8.230 nan 0.000 0.432 121 G N -1.274 107.618 108.800 0.155 0.000 2.442 121 G HA2 -0.357 3.783 3.960 0.299 0.000 0.219 121 G HA3 -0.357 3.783 3.960 0.299 0.000 0.219 121 G C 1.509 176.473 174.900 0.108 0.000 1.141 121 G CA 0.887 46.059 45.100 0.121 0.000 0.763 121 G HN 0.606 nan 8.290 nan 0.000 0.554 122 E N -0.727 119.543 120.200 0.116 0.000 2.072 122 E HA -0.190 4.340 4.350 0.299 0.000 0.191 122 E C 2.078 178.776 176.600 0.162 0.000 0.985 122 E CA 0.890 57.354 56.400 0.107 0.000 0.801 122 E CB -0.333 29.414 29.700 0.079 0.000 0.750 122 E HN 0.536 nan 8.360 nan 0.000 0.452 123 Y N 1.550 121.900 120.300 0.083 0.000 2.181 123 Y HA -0.145 4.596 4.550 0.318 0.000 0.288 123 Y C 1.790 177.781 175.900 0.151 0.000 1.146 123 Y CA 2.053 60.230 58.100 0.129 0.000 1.164 123 Y CB -0.148 38.367 38.460 0.091 0.000 0.982 123 Y HN 0.065 nan 8.280 nan 0.000 0.515 124 E N 0.125 120.277 120.200 -0.080 0.000 2.051 124 E HA -0.261 4.268 4.350 0.299 0.000 0.192 124 E C 2.181 178.715 176.600 -0.110 0.000 0.991 124 E CA 1.416 57.715 56.400 -0.169 0.000 0.799 124 E CB -0.239 29.462 29.700 0.001 0.000 0.748 124 E HN 0.640 nan 8.360 nan 0.000 0.449 125 E N 0.059 120.250 120.200 -0.013 0.000 2.058 125 E HA -0.243 4.286 4.350 0.299 0.000 0.194 125 E C 1.993 178.597 176.600 0.007 0.000 0.997 125 E CA 1.026 57.431 56.400 0.007 0.000 0.801 125 E CB -0.130 29.594 29.700 0.040 0.000 0.746 125 E HN 0.247 nan 8.360 nan 0.000 0.450 126 Y N 1.159 121.402 120.300 -0.096 0.000 2.114 126 Y HA -0.212 4.516 4.550 0.298 0.000 0.284 126 Y C 2.090 177.902 175.900 -0.146 0.000 1.143 126 Y CA 1.886 59.927 58.100 -0.097 0.000 1.135 126 Y CB -0.413 38.020 38.460 -0.045 0.000 0.980 126 Y HN 0.100 nan 8.280 nan 0.000 0.499 127 I N -0.369 120.006 120.570 -0.325 0.000 2.353 127 I HA -0.253 4.097 4.170 0.299 0.000 0.248 127 I C 2.230 178.250 176.117 -0.161 0.000 1.119 127 I CA 1.785 62.880 61.300 -0.341 0.000 1.417 127 I CB -0.410 37.376 38.000 -0.356 0.000 1.078 127 I HN 0.512 nan 8.210 nan 0.000 0.421 128 T N -1.605 112.866 114.554 -0.139 0.000 2.746 128 T HA -0.207 4.322 4.350 0.299 0.000 0.267 128 T C 1.868 176.527 174.700 -0.068 0.000 1.039 128 T CA 1.167 63.245 62.100 -0.038 0.000 1.142 128 T CB -0.381 68.480 68.868 -0.012 0.000 0.866 128 T HN 0.310 nan 8.240 nan 0.000 0.444 129 K N 0.570 120.885 120.400 -0.142 0.000 2.155 129 K HA 0.241 4.741 4.320 0.299 0.000 0.203 129 K C 2.329 178.749 176.600 -0.300 0.000 1.052 129 K CA 0.577 56.761 56.287 -0.171 0.000 0.948 129 K CB -0.335 32.086 32.500 -0.131 0.000 0.728 129 K HN 0.267 nan 8.250 nan 0.000 0.448 130 L N -0.053 120.880 121.223 -0.484 0.000 2.012 130 L HA -0.179 4.341 4.340 0.299 0.000 0.210 130 L C 1.499 177.845 176.870 -0.873 0.000 1.073 130 L CA 1.686 56.033 54.840 -0.822 0.000 0.748 130 L CB -0.035 41.298 42.059 -1.211 0.000 0.891 130 L HN 0.147 nan 8.230 nan 0.000 0.431 131 F N -0.962 118.779 119.950 -0.347 0.000 2.727 131 F HA 0.141 4.846 4.527 0.296 0.000 0.302 131 F C 1.147 176.844 175.800 -0.171 0.000 1.097 131 F CA 0.114 57.990 58.000 -0.207 0.000 1.330 131 F CB -0.415 38.541 39.000 -0.074 0.000 1.084 131 F HN 0.207 nan 8.300 nan 0.000 0.578 132 N N 0.640 119.284 118.700 -0.093 0.000 2.726 132 N HA -0.256 4.663 4.740 0.299 0.000 0.253 132 N C -1.321 173.963 175.510 -0.377 0.000 1.059 132 N CA -0.038 52.890 53.050 -0.204 0.000 0.701 132 N CB -0.987 37.347 38.487 -0.255 0.000 0.899 132 N HN 0.279 nan 8.380 nan 0.000 0.548 133 Y N -0.767 119.485 120.300 -0.080 0.000 2.570 133 Y HA 0.317 5.046 4.550 0.299 0.000 0.345 133 Y C 1.427 177.298 175.900 -0.048 0.000 1.014 133 Y CA -0.680 57.343 58.100 -0.129 0.000 1.063 133 Y CB 0.917 39.298 38.460 -0.131 0.000 1.272 133 Y HN 0.130 nan 8.280 nan 0.000 0.477 134 H N 0.287 119.416 119.070 0.099 0.000 2.321 134 H HA -0.006 4.729 4.556 0.298 0.000 0.300 134 H C -0.229 175.120 175.328 0.034 0.000 1.087 134 H CA 1.227 57.299 56.048 0.039 0.000 1.319 134 H CB 0.363 30.144 29.762 0.031 0.000 1.379 134 H HN 0.310 nan 8.280 nan 0.000 0.501 135 K N 0.196 120.694 120.400 0.164 0.000 2.509 135 K HA 0.494 4.994 4.320 0.299 0.000 0.266 135 K C -1.650 174.957 176.600 0.013 0.000 0.987 135 K CA -0.734 55.599 56.287 0.077 0.000 0.868 135 K CB 3.714 36.261 32.500 0.078 0.000 1.421 135 K HN -0.132 nan 8.250 nan 0.000 0.444 136 V N 2.303 122.213 119.914 -0.006 0.000 2.823 136 V HA 0.541 4.841 4.120 0.299 0.000 0.312 136 V C -1.849 174.254 176.094 0.014 0.000 1.072 136 V CA -0.928 61.352 62.300 -0.034 0.000 0.937 136 V CB 1.893 33.672 31.823 -0.073 0.000 1.013 136 V HN 0.534 nan 8.190 nan 0.000 0.430 137 L N 8.889 130.122 121.223 0.018 0.000 2.342 137 L HA 0.769 5.289 4.340 0.299 0.000 0.276 137 L C -2.706 174.225 176.870 0.103 0.000 0.997 137 L CA -2.467 52.414 54.840 0.068 0.000 0.838 137 L CB 1.643 43.734 42.059 0.054 0.000 1.224 137 L HN 0.501 nan 8.230 nan 0.000 0.416 138 P HA 0.419 nan 4.420 nan 0.000 0.284 138 P C -0.916 176.476 177.300 0.153 0.000 1.253 138 P CA -0.407 62.796 63.100 0.173 0.000 0.800 138 P CB 1.822 33.641 31.700 0.198 0.000 0.961 139 M N 2.123 121.808 119.600 0.141 0.000 2.907 139 M HA 0.300 4.960 4.480 0.299 0.000 0.282 139 M C 1.030 177.409 176.300 0.132 0.000 1.259 139 M CA -0.690 54.693 55.300 0.138 0.000 0.753 139 M CB 1.098 33.781 32.600 0.139 0.000 1.744 139 M HN 0.213 nan 8.290 nan 0.000 0.434 140 N N -0.137 118.637 118.700 0.122 0.000 2.607 140 N HA 0.074 4.993 4.740 0.299 0.000 0.207 140 N C 0.416 175.976 175.510 0.084 0.000 1.040 140 N CA 0.763 53.883 53.050 0.118 0.000 0.947 140 N CB 0.239 38.786 38.487 0.100 0.000 1.293 140 N HN 0.787 nan 8.380 nan 0.000 0.446 141 T N -2.338 112.256 114.554 0.066 0.000 2.944 141 T HA 0.539 5.069 4.350 0.299 0.000 0.284 141 T C 1.351 176.095 174.700 0.073 0.000 1.010 141 T CA -0.456 61.678 62.100 0.056 0.000 1.025 141 T CB 1.914 70.800 68.868 0.031 0.000 1.079 141 T HN 0.112 nan 8.240 nan 0.000 0.516 142 G N -0.035 108.810 108.800 0.075 0.000 2.418 142 G HA2 -0.155 3.984 3.960 0.299 0.000 0.217 142 G HA3 -0.155 3.984 3.960 0.299 0.000 0.217 142 G C 1.485 176.454 174.900 0.115 0.000 1.158 142 G CA 0.800 45.954 45.100 0.090 0.000 0.771 142 G HN 0.699 nan 8.290 nan 0.000 0.545 143 V N 0.588 120.556 119.914 0.091 0.000 2.407 143 V HA -0.152 4.147 4.120 0.299 0.000 0.248 143 V C 2.638 178.848 176.094 0.194 0.000 1.055 143 V CA 2.638 65.012 62.300 0.124 0.000 1.049 143 V CB -0.321 31.473 31.823 -0.048 0.000 0.662 143 V HN 0.560 nan 8.190 nan 0.000 0.455 144 E N -0.062 120.216 120.200 0.130 0.000 2.153 144 E HA -0.164 4.366 4.350 0.299 0.000 0.194 144 E C 2.271 178.965 176.600 0.157 0.000 0.988 144 E CA 1.199 57.687 56.400 0.146 0.000 0.811 144 E CB -0.327 29.440 29.700 0.112 0.000 0.746 144 E HN 0.710 nan 8.360 nan 0.000 0.466 145 A N 1.194 124.086 122.820 0.120 0.000 1.902 145 A HA -0.092 4.408 4.320 0.299 0.000 0.217 145 A C 2.422 180.024 177.584 0.030 0.000 1.181 145 A CA 1.641 53.717 52.037 0.066 0.000 0.623 145 A CB -1.096 17.922 19.000 0.031 0.000 0.818 145 A HN 0.360 nan 8.150 nan 0.000 0.443 146 G N -0.374 108.481 108.800 0.092 0.000 2.446 146 G HA2 -0.227 3.912 3.960 0.299 0.000 0.217 146 G HA3 -0.227 3.912 3.960 0.299 0.000 0.217 146 G C 1.426 176.311 174.900 -0.025 0.000 1.168 146 G CA 0.981 46.053 45.100 -0.046 0.000 0.771 146 G HN 0.527 nan 8.290 nan 0.000 0.551 147 E N 0.301 120.683 120.200 0.303 0.000 2.058 147 E HA -0.120 4.409 4.350 0.299 0.000 0.194 147 E C 2.801 179.475 176.600 0.123 0.000 0.997 147 E CA 1.607 58.187 56.400 0.299 0.000 0.801 147 E CB -0.681 29.200 29.700 0.301 0.000 0.746 147 E HN 0.350 nan 8.360 nan 0.000 0.450 148 T N 1.450 116.046 114.554 0.070 0.000 2.720 148 T HA -0.159 4.370 4.350 0.299 0.000 0.268 148 T C 1.990 176.614 174.700 -0.127 0.000 1.037 148 T CA 1.535 63.578 62.100 -0.096 0.000 1.144 148 T CB -0.248 68.590 68.868 -0.050 0.000 0.864 148 T HN 0.284 nan 8.240 nan 0.000 0.444 149 A N 0.591 123.338 122.820 -0.122 0.000 1.902 149 A HA -0.131 4.368 4.320 0.299 0.000 0.217 149 A C 2.713 180.207 177.584 -0.149 0.000 1.181 149 A CA 1.565 53.497 52.037 -0.175 0.000 0.623 149 A CB -1.302 17.548 19.000 -0.251 0.000 0.818 149 A HN 0.643 nan 8.150 nan 0.000 0.443 150 C N -0.727 118.505 119.300 -0.112 0.000 2.429 150 C HA -0.056 4.583 4.460 0.299 0.000 0.277 150 C C 2.709 177.733 174.990 0.057 0.000 1.262 150 C CA 1.252 60.262 59.018 -0.012 0.000 1.733 150 C CB -1.044 26.775 27.740 0.132 0.000 2.010 150 C HN 0.616 nan 8.230 nan 0.000 0.483 151 K N 0.204 120.630 120.400 0.043 0.000 2.057 151 K HA -0.108 4.391 4.320 0.299 0.000 0.206 151 K C 1.896 178.517 176.600 0.035 0.000 1.050 151 K CA 0.975 57.293 56.287 0.052 0.000 0.935 151 K CB -0.321 32.175 32.500 -0.006 0.000 0.715 151 K HN 0.216 nan 8.250 nan 0.000 0.439 152 L N 1.124 122.332 121.223 -0.026 0.000 2.012 152 L HA -0.178 4.341 4.340 0.299 0.000 0.210 152 L C 2.365 179.268 176.870 0.055 0.000 1.073 152 L CA 1.877 56.714 54.840 -0.005 0.000 0.748 152 L CB -1.227 40.787 42.059 -0.075 0.000 0.891 152 L HN 0.168 nan 8.230 nan 0.000 0.431 153 A N -0.859 121.965 122.820 0.007 0.000 1.902 153 A HA -0.225 4.274 4.320 0.299 0.000 0.217 153 A C 2.441 180.088 177.584 0.105 0.000 1.181 153 A CA 1.682 53.744 52.037 0.042 0.000 0.623 153 A CB -0.434 18.539 19.000 -0.046 0.000 0.818 153 A HN 0.399 nan 8.150 nan 0.000 0.443 154 R N -0.838 119.693 120.500 0.052 0.000 2.075 154 R HA -0.108 4.411 4.340 0.299 0.000 0.232 154 R C 2.312 178.559 176.300 -0.088 0.000 1.126 154 R CA 1.652 57.716 56.100 -0.060 0.000 0.963 154 R CB -0.226 30.157 30.300 0.138 0.000 0.858 154 R HN 0.417 nan 8.270 nan 0.000 0.435 155 K N 0.055 120.537 120.400 0.136 0.000 2.057 155 K HA -0.182 4.318 4.320 0.299 0.000 0.206 155 K C 1.634 178.324 176.600 0.149 0.000 1.050 155 K CA 1.274 57.685 56.287 0.207 0.000 0.935 155 K CB -0.348 32.264 32.500 0.187 0.000 0.715 155 K HN 0.231 nan 8.250 nan 0.000 0.439 156 W N 0.668 121.954 121.300 -0.023 0.000 2.338 156 W HA -0.104 4.735 4.660 0.299 0.000 0.304 156 W C 1.800 178.278 176.519 -0.068 0.000 1.212 156 W CA 2.367 59.693 57.345 -0.032 0.000 1.264 156 W CB -0.813 28.622 29.460 -0.042 0.000 1.142 156 W HN 0.149 nan 8.180 nan 0.000 0.512 157 G N -0.534 108.218 108.800 -0.080 0.000 2.476 157 G HA2 -0.360 3.779 3.960 0.299 0.000 0.218 157 G HA3 -0.360 3.779 3.960 0.299 0.000 0.218 157 G C 1.165 175.811 174.900 -0.423 0.000 1.164 157 G CA 1.482 46.359 45.100 -0.372 0.000 0.768 157 G HN 0.375 nan 8.290 nan 0.000 0.560 158 Y N 1.187 121.429 120.300 -0.096 0.000 2.243 158 Y HA 0.000 4.729 4.550 0.298 0.000 0.293 158 Y C 3.302 179.112 175.900 -0.150 0.000 1.124 158 Y CA 1.450 59.487 58.100 -0.106 0.000 1.159 158 Y CB -0.914 37.513 38.460 -0.056 0.000 1.008 158 Y HN 0.320 nan 8.280 nan 0.000 0.527 159 T N -3.924 110.615 114.554 -0.024 0.000 3.035 159 T HA 0.052 4.581 4.350 0.299 0.000 0.259 159 T C 1.637 176.234 174.700 -0.172 0.000 1.078 159 T CA 1.100 63.166 62.100 -0.057 0.000 1.132 159 T CB -0.675 68.196 68.868 0.005 0.000 0.900 159 T HN 0.073 nan 8.240 nan 0.000 0.480 160 V N 0.663 120.344 119.914 -0.389 0.000 2.743 160 V HA 0.293 4.593 4.120 0.299 0.000 0.237 160 V C 2.579 178.331 176.094 -0.569 0.000 1.113 160 V CA 0.610 62.614 62.300 -0.494 0.000 1.141 160 V CB -0.236 31.175 31.823 -0.686 0.000 0.873 160 V HN 0.291 nan 8.190 nan 0.000 0.486 161 K N 0.430 120.300 120.400 -0.884 0.000 2.211 161 K HA 0.011 4.510 4.320 0.299 0.000 0.203 161 K C 1.366 177.790 176.600 -0.293 0.000 1.050 161 K CA 1.097 57.018 56.287 -0.610 0.000 0.945 161 K CB -0.030 32.039 32.500 -0.718 0.000 0.732 161 K HN 0.601 nan 8.250 nan 0.000 0.451 162 G N 0.895 109.554 108.800 -0.235 0.000 2.131 162 G HA2 -0.219 3.920 3.960 0.299 0.000 0.223 162 G HA3 -0.219 3.920 3.960 0.299 0.000 0.223 162 G C 0.043 174.913 174.900 -0.050 0.000 0.990 162 G CA 0.054 45.087 45.100 -0.111 0.000 0.671 162 G HN 0.246 nan 8.290 nan 0.000 0.521 163 I N 1.052 121.598 120.570 -0.040 0.000 2.648 163 I HA 0.101 4.450 4.170 0.299 0.000 0.284 163 I C 1.201 177.423 176.117 0.174 0.000 1.153 163 I CA 0.054 61.385 61.300 0.053 0.000 1.426 163 I CB 0.893 38.898 38.000 0.008 0.000 1.381 163 I HN 0.360 nan 8.210 nan 0.000 0.571 164 Q N 6.312 126.172 119.800 0.099 0.000 2.337 164 Q HA 0.081 4.600 4.340 0.299 0.000 0.270 164 Q C -0.577 175.396 176.000 -0.045 0.000 1.002 164 Q CA -0.289 55.523 55.803 0.015 0.000 0.888 164 Q CB 0.663 29.393 28.738 -0.013 0.000 1.222 164 Q HN 0.420 nan 8.270 nan 0.000 0.400 165 K N 3.372 123.528 120.400 -0.407 0.000 2.412 165 K HA 0.014 4.513 4.320 0.299 0.000 0.284 165 K C -1.259 175.027 176.600 -0.523 0.000 1.046 165 K CA 0.388 56.065 56.287 -1.017 0.000 0.999 165 K CB 0.425 32.003 32.500 -1.538 0.000 0.941 165 K HN 0.480 nan 8.250 nan 0.000 0.474 166 Y N 2.464 122.701 120.300 -0.105 0.000 2.562 166 Y HA 0.170 4.900 4.550 0.299 0.000 0.363 166 Y C 0.340 176.350 175.900 0.184 0.000 0.991 166 Y CA -0.498 57.562 58.100 -0.066 0.000 1.121 166 Y CB 0.784 39.203 38.460 -0.068 0.000 1.159 166 Y HN 0.477 nan 8.280 nan 0.000 0.651 167 K N 0.546 121.163 120.400 0.360 0.000 2.374 167 K HA 0.375 4.874 4.320 0.299 0.000 0.196 167 K C 0.771 177.521 176.600 0.249 0.000 1.023 167 K CA -0.121 56.317 56.287 0.252 0.000 1.103 167 K CB 0.549 33.145 32.500 0.160 0.000 0.848 167 K HN 0.408 nan 8.250 nan 0.000 0.528 168 A N 2.092 125.106 122.820 0.324 0.000 2.477 168 A HA 0.110 4.609 4.320 0.299 0.000 0.246 168 A C -0.295 177.388 177.584 0.164 0.000 1.078 168 A CA 0.341 52.448 52.037 0.118 0.000 0.770 168 A CB 0.187 19.083 19.000 -0.174 0.000 1.011 168 A HN 0.132 nan 8.150 nan 0.000 0.494 169 K N 1.408 121.886 120.400 0.129 0.000 2.259 169 K HA 0.670 5.169 4.320 0.299 0.000 0.249 169 K C -1.232 175.451 176.600 0.139 0.000 0.942 169 K CA -0.293 56.097 56.287 0.172 0.000 0.816 169 K CB 2.057 34.642 32.500 0.140 0.000 1.155 169 K HN 0.649 nan 8.250 nan 0.000 0.428 170 I N 2.217 122.901 120.570 0.190 0.000 2.433 170 I HA 0.267 4.616 4.170 0.299 0.000 0.292 170 I C -0.574 175.478 176.117 -0.109 0.000 1.001 170 I CA -1.192 60.075 61.300 -0.056 0.000 1.119 170 I CB 1.976 39.840 38.000 -0.227 0.000 1.289 170 I HN 0.182 nan 8.210 nan 0.000 0.438 171 V N 6.314 126.120 119.914 -0.180 0.000 2.481 171 V HA 0.462 4.761 4.120 0.299 0.000 0.286 171 V C -0.465 175.494 176.094 -0.226 0.000 1.042 171 V CA -0.331 61.970 62.300 0.002 0.000 0.928 171 V CB 1.244 33.159 31.823 0.154 0.000 0.986 171 V HN 0.396 nan 8.190 nan 0.000 0.462 172 F N 1.383 121.437 119.950 0.173 0.000 2.603 172 F HA 0.803 5.509 4.527 0.298 0.000 0.317 172 F C 0.348 176.285 175.800 0.229 0.000 1.066 172 F CA -0.839 57.205 58.000 0.073 0.000 0.941 172 F CB 1.815 40.813 39.000 -0.004 0.000 1.291 172 F HN 0.536 nan 8.300 nan 0.000 0.472 173 A N 1.060 124.113 122.820 0.388 0.000 2.305 173 A HA 0.780 5.280 4.320 0.299 0.000 0.322 173 A C -0.288 177.446 177.584 0.251 0.000 1.187 173 A CA -0.532 51.732 52.037 0.379 0.000 0.825 173 A CB 0.404 19.699 19.000 0.491 0.000 1.164 173 A HN 1.035 nan 8.150 nan 0.000 0.498 174 A N 1.103 124.052 122.820 0.214 0.000 2.561 174 A HA 0.452 4.951 4.320 0.299 0.000 0.234 174 A C 1.601 179.243 177.584 0.098 0.000 1.055 174 A CA 0.970 53.092 52.037 0.143 0.000 0.756 174 A CB -0.606 18.469 19.000 0.125 0.000 0.986 174 A HN 2.764 nan 8.150 nan 0.000 0.505 175 G N 1.559 110.408 108.800 0.081 0.000 2.179 175 G HA2 -0.309 3.830 3.960 0.299 0.000 0.260 175 G HA3 -0.309 3.830 3.960 0.299 0.000 0.260 175 G C 0.136 175.067 174.900 0.052 0.000 0.977 175 G CA 0.621 45.752 45.100 0.051 0.000 0.641 175 G HN 1.830 nan 8.290 nan 0.000 0.533 176 N N -0.691 118.062 118.700 0.088 0.000 2.479 176 N HA 0.480 5.400 4.740 0.299 0.000 0.257 176 N C -0.447 175.205 175.510 0.236 0.000 1.232 176 N CA -0.065 53.071 53.050 0.143 0.000 0.920 176 N CB 0.613 39.225 38.487 0.208 0.000 1.105 176 N HN 0.553 nan 8.380 nan 0.000 0.444 177 F N 2.083 122.097 119.950 0.106 0.000 2.557 177 F HA 0.435 5.140 4.527 0.296 0.000 0.316 177 F C -1.020 174.906 175.800 0.210 0.000 1.141 177 F CA -0.896 57.155 58.000 0.086 0.000 0.922 177 F CB 1.171 40.184 39.000 0.022 0.000 1.194 177 F HN 0.770 nan 8.300 nan 0.000 0.443 178 W N 4.997 125.842 121.300 -0.757 0.000 1.686 178 W HA 0.662 5.500 4.660 0.296 0.000 0.263 178 W C -0.184 175.922 176.519 -0.687 0.000 0.860 178 W CA -0.534 56.472 57.345 -0.564 0.000 1.635 178 W CB 0.039 29.360 29.460 -0.230 0.000 0.998 178 W HN 1.029 nan 8.180 nan 0.000 0.464 179 G N 1.842 109.789 108.800 -1.421 0.000 2.316 179 G HA2 -0.023 4.117 3.960 0.299 0.000 0.349 179 G HA3 -0.023 4.117 3.960 0.299 0.000 0.349 179 G C -0.337 174.138 174.900 -0.707 0.000 1.274 179 G CA -0.700 43.878 45.100 -0.869 0.000 1.018 179 G HN -0.033 nan 8.290 nan 0.000 0.486 180 R N 0.298 120.555 120.500 -0.403 0.000 2.600 180 R HA 0.287 4.806 4.340 0.299 0.000 0.392 180 R C 1.231 177.353 176.300 -0.297 0.000 1.032 180 R CA 0.593 56.514 56.100 -0.298 0.000 1.139 180 R CB -0.056 30.149 30.300 -0.159 0.000 1.400 180 R HN 1.022 nan 8.270 nan 0.000 0.566 181 T N -1.711 112.652 114.554 -0.320 0.000 2.802 181 T HA 0.076 4.605 4.350 0.299 0.000 0.305 181 T C 1.616 176.179 174.700 -0.228 0.000 1.053 181 T CA -0.588 61.367 62.100 -0.242 0.000 1.058 181 T CB 0.998 69.753 68.868 -0.189 0.000 0.988 181 T HN -0.191 nan 8.240 nan 0.000 0.539 182 L N 1.343 122.483 121.223 -0.138 0.000 2.081 182 L HA -0.078 4.441 4.340 0.299 0.000 0.212 182 L C 2.955 179.818 176.870 -0.011 0.000 1.080 182 L CA 1.656 56.460 54.840 -0.060 0.000 0.754 182 L CB -1.824 40.210 42.059 -0.043 0.000 0.893 182 L HN 0.868 nan 8.230 nan 0.000 0.433 183 S N -0.826 114.864 115.700 -0.017 0.000 2.368 183 S HA -0.097 4.553 4.470 0.299 0.000 0.224 183 S C 2.117 176.725 174.600 0.014 0.000 1.029 183 S CA 0.986 59.273 58.200 0.145 0.000 0.988 183 S CB -0.261 63.135 63.200 0.326 0.000 0.838 183 S HN 0.521 nan 8.310 nan 0.000 0.462 184 A N 2.184 124.642 122.820 -0.603 0.000 1.902 184 A HA -0.051 4.448 4.320 0.299 0.000 0.217 184 A C 2.122 179.287 177.584 -0.698 0.000 1.181 184 A CA 1.486 52.690 52.037 -1.387 0.000 0.623 184 A CB -0.855 17.066 19.000 -1.798 0.000 0.818 184 A HN 0.669 nan 8.150 nan 0.000 0.443 185 I N -3.177 117.178 120.570 -0.359 0.000 2.830 185 I HA -0.063 4.286 4.170 0.299 0.000 0.263 185 I C 1.771 177.843 176.117 -0.075 0.000 1.230 185 I CA 1.593 62.814 61.300 -0.132 0.000 1.480 185 I CB -0.349 37.666 38.000 0.024 0.000 1.095 185 I HN 0.074 nan 8.210 nan 0.000 0.455 186 S N 1.499 117.193 115.700 -0.010 0.000 2.447 186 S HA -0.097 4.553 4.470 0.299 0.000 0.233 186 S C 1.993 176.548 174.600 -0.075 0.000 1.006 186 S CA 1.553 59.753 58.200 -0.001 0.000 0.957 186 S CB -0.250 63.066 63.200 0.193 0.000 0.773 186 S HN 0.813 nan 8.310 nan 0.000 0.507 187 S N 0.079 115.697 115.700 -0.136 0.000 2.535 187 S HA 0.224 4.873 4.470 0.299 0.000 0.214 187 S C 0.706 175.181 174.600 -0.207 0.000 0.980 187 S CA -0.372 57.632 58.200 -0.328 0.000 0.907 187 S CB 0.056 62.597 63.200 -1.099 0.000 0.790 187 S HN 0.221 nan 8.310 nan 0.000 0.510 188 S N 2.272 117.879 115.700 -0.155 0.000 2.564 188 S HA 0.297 4.946 4.470 0.299 0.000 0.278 188 S C 1.181 175.798 174.600 0.029 0.000 1.333 188 S CA 0.183 58.375 58.200 -0.014 0.000 1.048 188 S CB 0.789 64.032 63.200 0.072 0.000 0.900 188 S HN 0.554 nan 8.310 nan 0.000 0.505 189 T N 0.387 115.005 114.554 0.108 0.000 3.086 189 T HA 0.173 4.702 4.350 0.299 0.000 0.250 189 T C 0.044 174.905 174.700 0.268 0.000 1.074 189 T CA -0.289 61.908 62.100 0.163 0.000 0.988 189 T CB -0.163 68.769 68.868 0.106 0.000 0.988 189 T HN 0.524 nan 8.240 nan 0.000 0.530 190 D N 2.401 122.943 120.400 0.236 0.000 2.347 190 D HA 0.311 5.130 4.640 0.299 0.000 0.235 190 D C -1.745 174.483 176.300 -0.120 0.000 1.149 190 D CA -2.728 51.331 54.000 0.098 0.000 0.850 190 D CB 1.894 42.740 40.800 0.077 0.000 1.061 190 D HN -0.045 nan 8.370 nan 0.000 0.487 191 P HA -0.118 nan 4.420 nan 0.000 0.218 191 P C 1.236 178.217 177.300 -0.532 0.000 1.148 191 P CA 1.095 63.682 63.100 -0.856 0.000 0.822 191 P CB 0.223 31.667 31.700 -0.427 0.000 0.784 192 T N -0.951 113.455 114.554 -0.247 0.000 2.803 192 T HA -0.116 4.414 4.350 0.299 0.000 0.269 192 T C 1.859 176.552 174.700 -0.011 0.000 1.052 192 T CA 1.838 63.864 62.100 -0.123 0.000 1.136 192 T CB -0.697 68.120 68.868 -0.085 0.000 0.864 192 T HN 0.171 nan 8.240 nan 0.000 0.467 193 S N 0.623 116.326 115.700 0.004 0.000 2.395 193 S HA -0.023 4.626 4.470 0.299 0.000 0.225 193 S C 1.813 176.593 174.600 0.301 0.000 1.027 193 S CA 1.026 59.307 58.200 0.135 0.000 0.965 193 S CB -0.246 63.028 63.200 0.124 0.000 0.812 193 S HN 0.879 nan 8.310 nan 0.000 0.482 194 Y N 0.702 121.127 120.300 0.209 0.000 2.498 194 Y HA 0.467 5.195 4.550 0.298 0.000 0.259 194 Y C 0.159 176.273 175.900 0.357 0.000 1.086 194 Y CA -0.903 57.373 58.100 0.293 0.000 1.287 194 Y CB -0.558 37.853 38.460 -0.081 0.000 1.146 194 Y HN -0.071 nan 8.280 nan 0.000 0.523 195 D N 1.633 121.965 120.400 -0.113 0.000 2.425 195 D HA 0.294 5.114 4.640 0.299 0.000 0.247 195 D C 1.361 177.513 176.300 -0.247 0.000 1.147 195 D CA 1.809 55.749 54.000 -0.100 0.000 0.879 195 D CB 0.891 41.529 40.800 -0.269 0.000 1.179 195 D HN 0.721 nan 8.370 nan 0.000 0.456 196 G N 3.008 111.716 108.800 -0.152 0.000 2.176 196 G HA2 -0.295 3.845 3.960 0.299 0.000 0.253 196 G HA3 -0.295 3.845 3.960 0.299 0.000 0.253 196 G C 0.615 175.298 174.900 -0.362 0.000 0.979 196 G CA 0.239 45.132 45.100 -0.345 0.000 0.641 196 G HN 0.458 nan 8.290 nan 0.000 0.530 197 F N 1.376 121.372 119.950 0.078 0.000 2.706 197 F HA 0.479 5.187 4.527 0.301 0.000 0.313 197 F C 1.832 177.505 175.800 -0.213 0.000 1.096 197 F CA -0.495 57.511 58.000 0.010 0.000 1.219 197 F CB 0.262 39.329 39.000 0.111 0.000 1.051 197 F HN 0.327 nan 8.300 nan 0.000 0.568 198 G N 1.021 109.588 108.800 -0.387 0.000 2.563 198 G HA2 0.428 4.567 3.960 0.299 0.000 0.283 198 G HA3 0.428 4.567 3.960 0.299 0.000 0.283 198 G C -1.883 172.719 174.900 -0.498 0.000 1.309 198 G CA -0.737 43.687 45.100 -1.126 0.000 1.022 198 G HN -0.063 nan 8.290 nan 0.000 0.501 199 P HA 0.378 nan 4.420 nan 0.000 0.272 199 P C -1.202 175.715 177.300 -0.639 0.000 1.240 199 P CA -0.222 62.538 63.100 -0.566 0.000 0.791 199 P CB 0.639 32.201 31.700 -0.231 0.000 0.978 200 F N -0.845 119.089 119.950 -0.027 0.000 2.483 200 F HA 0.398 5.104 4.527 0.298 0.000 0.329 200 F C 0.968 176.705 175.800 -0.106 0.000 1.064 200 F CA -1.367 56.600 58.000 -0.055 0.000 0.986 200 F CB 0.623 39.588 39.000 -0.058 0.000 1.218 200 F HN 0.147 nan 8.300 nan 0.000 0.484 201 M N 5.757 125.371 119.600 0.023 0.000 2.327 201 M HA 0.186 4.845 4.480 0.299 0.000 0.353 201 M C -2.358 173.786 176.300 -0.261 0.000 1.539 201 M CA -1.697 53.471 55.300 -0.219 0.000 1.039 201 M CB -0.349 31.956 32.600 -0.491 0.000 1.967 201 M HN 0.229 nan 8.290 nan 0.000 0.459 202 P HA 0.356 nan 4.420 nan 0.000 0.274 202 P C 0.328 177.565 177.300 -0.105 0.000 1.246 202 P CA 0.409 63.456 63.100 -0.088 0.000 0.795 202 P CB 0.669 32.354 31.700 -0.024 0.000 1.006 203 G N -0.572 108.268 108.800 0.067 0.000 2.136 203 G HA2 -0.198 3.942 3.960 0.299 0.000 0.242 203 G HA3 -0.198 3.942 3.960 0.299 0.000 0.242 203 G C -0.440 174.748 174.900 0.480 0.000 0.989 203 G CA -0.417 44.805 45.100 0.204 0.000 0.682 203 G HN 0.374 nan 8.290 nan 0.000 0.522 204 F N 1.775 121.855 119.950 0.217 0.000 2.403 204 F HA 0.512 5.218 4.527 0.298 0.000 0.355 204 F C -0.089 175.869 175.800 0.263 0.000 1.119 204 F CA -1.981 56.224 58.000 0.342 0.000 1.007 204 F CB 1.534 40.680 39.000 0.243 0.000 1.194 204 F HN -0.067 nan 8.300 nan 0.000 0.443 205 D N 3.716 124.392 120.400 0.460 0.000 2.228 205 D HA 0.594 5.414 4.640 0.299 0.000 0.247 205 D C -0.230 176.260 176.300 0.316 0.000 0.995 205 D CA -0.139 54.036 54.000 0.292 0.000 0.903 205 D CB 2.586 43.504 40.800 0.196 0.000 1.205 205 D HN 0.258 nan 8.370 nan 0.000 0.459 206 I N 1.563 122.263 120.570 0.215 0.000 2.498 206 I HA 0.443 4.793 4.170 0.299 0.000 0.290 206 I C -0.143 176.070 176.117 0.161 0.000 1.032 206 I CA -0.861 60.569 61.300 0.215 0.000 1.073 206 I CB 1.718 39.807 38.000 0.149 0.000 1.251 206 I HN 0.252 nan 8.210 nan 0.000 0.426 207 I N 3.046 123.729 120.570 0.189 0.000 3.002 207 I HA 0.728 5.078 4.170 0.299 0.000 0.310 207 I C -2.790 173.428 176.117 0.169 0.000 1.087 207 I CA -2.808 58.574 61.300 0.137 0.000 1.017 207 I CB 1.842 39.895 38.000 0.087 0.000 1.226 207 I HN 0.174 nan 8.210 nan 0.000 0.443 208 P HA 0.016 nan 4.420 nan 0.000 0.267 208 P C -1.174 176.250 177.300 0.206 0.000 1.200 208 P CA 0.337 63.520 63.100 0.139 0.000 0.772 208 P CB 0.142 31.886 31.700 0.074 0.000 0.855 209 Y N 3.133 123.471 120.300 0.063 0.000 2.426 209 Y HA 0.045 4.774 4.550 0.299 0.000 0.344 209 Y C 1.357 177.158 175.900 -0.165 0.000 1.256 209 Y CA 0.382 58.490 58.100 0.014 0.000 1.451 209 Y CB -0.092 38.363 38.460 -0.009 0.000 1.342 209 Y HN 0.531 nan 8.280 nan 0.000 0.600 210 N N 2.551 120.570 118.700 -1.136 0.000 2.735 210 N HA -0.230 4.689 4.740 0.299 0.000 0.248 210 N C -1.919 173.292 175.510 -0.498 0.000 1.083 210 N CA 1.222 53.479 53.050 -1.322 0.000 0.703 210 N CB -1.292 36.695 38.487 -0.833 0.000 1.005 210 N HN 0.642 nan 8.380 nan 0.000 0.550 211 D N 0.157 120.459 120.400 -0.165 0.000 2.330 211 D HA 0.207 5.027 4.640 0.299 0.000 0.249 211 D C 0.775 177.121 176.300 0.077 0.000 1.306 211 D CA -0.583 53.413 54.000 -0.007 0.000 0.956 211 D CB 0.326 41.121 40.800 -0.008 0.000 1.261 211 D HN 0.030 nan 8.370 nan 0.000 0.544 212 L N 4.464 125.737 121.223 0.084 0.000 2.027 212 L HA 0.114 4.633 4.340 0.299 0.000 0.206 212 L C -0.721 176.126 176.870 -0.038 0.000 1.074 212 L CA 1.363 56.215 54.840 0.019 0.000 0.745 212 L CB -1.528 40.542 42.059 0.018 0.000 0.898 212 L HN 0.358 nan 8.230 nan 0.000 0.433 213 P HA -0.194 nan 4.420 nan 0.000 0.216 213 P C 1.529 178.797 177.300 -0.053 0.000 1.154 213 P CA 2.009 65.088 63.100 -0.035 0.000 0.865 213 P CB -0.031 31.657 31.700 -0.021 0.000 0.789 214 A N -0.857 121.934 122.820 -0.047 0.000 1.930 214 A HA -0.135 4.365 4.320 0.299 0.000 0.217 214 A C 2.225 179.740 177.584 -0.115 0.000 1.175 214 A CA 1.065 53.069 52.037 -0.056 0.000 0.627 214 A CB -1.542 17.445 19.000 -0.021 0.000 0.815 214 A HN 0.131 nan 8.150 nan 0.000 0.443 215 L N -0.496 120.623 121.223 -0.173 0.000 2.017 215 L HA -0.208 4.312 4.340 0.299 0.000 0.208 215 L C 2.604 179.312 176.870 -0.270 0.000 1.073 215 L CA 2.391 57.032 54.840 -0.332 0.000 0.745 215 L CB -0.442 41.340 42.059 -0.462 0.000 0.894 215 L HN 0.675 nan 8.230 nan 0.000 0.432 216 E N -0.001 120.085 120.200 -0.191 0.000 2.085 216 E HA -0.324 4.206 4.350 0.299 0.000 0.194 216 E C 2.287 178.769 176.600 -0.197 0.000 0.994 216 E CA 1.491 57.789 56.400 -0.170 0.000 0.801 216 E CB -0.046 29.606 29.700 -0.080 0.000 0.743 216 E HN 0.350 nan 8.360 nan 0.000 0.453 217 R N -0.025 120.391 120.500 -0.140 0.000 2.075 217 R HA -0.092 4.427 4.340 0.299 0.000 0.232 217 R C 2.202 178.424 176.300 -0.129 0.000 1.126 217 R CA 1.329 57.361 56.100 -0.113 0.000 0.963 217 R CB -0.302 29.956 30.300 -0.070 0.000 0.858 217 R HN 0.198 nan 8.270 nan 0.000 0.435 218 A N 1.011 123.746 122.820 -0.142 0.000 1.930 218 A HA -0.041 4.458 4.320 0.299 0.000 0.217 218 A C 2.000 179.489 177.584 -0.159 0.000 1.175 218 A CA 0.955 52.917 52.037 -0.125 0.000 0.627 218 A CB -0.354 18.573 19.000 -0.122 0.000 0.815 218 A HN 0.362 nan 8.150 nan 0.000 0.443 219 L N -0.068 121.002 121.223 -0.255 0.000 2.599 219 L HA -0.053 4.466 4.340 0.299 0.000 0.230 219 L C 1.869 178.507 176.870 -0.387 0.000 1.141 219 L CA 0.049 54.702 54.840 -0.311 0.000 0.877 219 L CB -0.389 41.437 42.059 -0.389 0.000 1.009 219 L HN 0.373 nan 8.230 nan 0.000 0.447 220 Q N -0.087 119.537 119.800 -0.294 0.000 2.291 220 Q HA -0.086 4.433 4.340 0.299 0.000 0.205 220 Q C 0.524 176.476 176.000 -0.080 0.000 0.970 220 Q CA 0.758 56.453 55.803 -0.181 0.000 0.876 220 Q CB -0.312 28.357 28.738 -0.115 0.000 0.935 220 Q HN 0.359 nan 8.270 nan 0.000 0.455 221 D N 1.676 122.037 120.400 -0.066 0.000 2.336 221 D HA 0.045 4.865 4.640 0.299 0.000 0.249 221 D C -1.615 174.684 176.300 -0.003 0.000 1.213 221 D CA -2.134 51.854 54.000 -0.020 0.000 0.870 221 D CB 1.268 42.065 40.800 -0.006 0.000 1.076 221 D HN -0.054 nan 8.370 nan 0.000 0.483 222 P HA -0.057 nan 4.420 nan 0.000 0.234 222 P C 0.428 177.744 177.300 0.027 0.000 1.167 222 P CA 0.300 63.416 63.100 0.026 0.000 0.763 222 P CB 0.426 32.140 31.700 0.024 0.000 0.835 223 N N -0.168 118.550 118.700 0.031 0.000 2.515 223 N HA 0.001 4.920 4.740 0.299 0.000 0.185 223 N C 0.345 175.883 175.510 0.047 0.000 1.109 223 N CA 0.252 53.328 53.050 0.042 0.000 0.903 223 N CB -0.196 38.328 38.487 0.061 0.000 0.969 223 N HN 0.087 nan 8.380 nan 0.000 0.450 224 V N 1.361 121.302 119.914 0.044 0.000 2.508 224 V HA 0.163 4.462 4.120 0.299 0.000 0.281 224 V C 1.223 177.366 176.094 0.081 0.000 1.041 224 V CA -0.087 62.244 62.300 0.051 0.000 1.016 224 V CB 1.103 32.941 31.823 0.024 0.000 0.984 224 V HN 0.172 nan 8.190 nan 0.000 0.478 225 A N 4.228 127.099 122.820 0.086 0.000 2.014 225 A HA 0.771 5.271 4.320 0.299 0.000 0.210 225 A C 0.918 178.582 177.584 0.133 0.000 1.188 225 A CA 0.829 52.971 52.037 0.176 0.000 0.731 225 A CB 0.233 19.306 19.000 0.121 0.000 0.858 225 A HN 1.208 nan 8.150 nan 0.000 0.464 226 A N -1.613 121.223 122.820 0.026 0.000 2.612 226 A HA 0.589 5.088 4.320 0.299 0.000 0.293 226 A C -1.787 175.776 177.584 -0.035 0.000 1.075 226 A CA -0.407 51.605 52.037 -0.041 0.000 0.680 226 A CB 0.570 19.491 19.000 -0.132 0.000 1.279 226 A HN 0.800 nan 8.150 nan 0.000 0.411 227 F N 1.535 121.362 119.950 -0.205 0.000 2.477 227 F HA 0.715 5.422 4.527 0.301 0.000 0.335 227 F C -0.415 175.245 175.800 -0.234 0.000 1.130 227 F CA -0.990 56.861 58.000 -0.249 0.000 0.948 227 F CB 1.687 40.575 39.000 -0.188 0.000 1.154 227 F HN 0.651 nan 8.300 nan 0.000 0.439 228 M N 8.072 127.178 119.600 -0.823 0.000 2.268 228 M HA 0.721 5.381 4.480 0.299 0.000 0.344 228 M C -2.024 173.798 176.300 -0.796 0.000 1.106 228 M CA -0.520 54.338 55.300 -0.736 0.000 1.010 228 M CB 1.289 33.431 32.600 -0.763 0.000 1.649 228 M HN 0.566 nan 8.290 nan 0.000 0.443 229 V N 4.494 124.117 119.914 -0.486 0.000 3.048 229 V HA 0.426 4.725 4.120 0.299 0.000 0.303 229 V C -1.531 174.567 176.094 0.007 0.000 1.214 229 V CA -0.568 61.572 62.300 -0.267 0.000 0.984 229 V CB 2.864 34.456 31.823 -0.385 0.000 1.054 229 V HN 0.961 nan 8.190 nan 0.000 0.430 230 E N 6.268 126.528 120.200 0.101 0.000 2.227 230 E HA 0.354 4.884 4.350 0.299 0.000 0.282 230 E C -1.944 174.826 176.600 0.283 0.000 1.015 230 E CA -1.626 54.855 56.400 0.134 0.000 0.823 230 E CB 1.770 31.512 29.700 0.070 0.000 1.081 230 E HN 0.519 nan 8.360 nan 0.000 0.396 231 P HA -0.063 nan 4.420 nan 0.000 0.220 231 P C -0.259 177.237 177.300 0.328 0.000 1.148 231 P CA 1.172 64.459 63.100 0.311 0.000 0.803 231 P CB 0.390 32.232 31.700 0.236 0.000 0.782 232 I N -1.176 119.542 120.570 0.247 0.000 2.607 232 I HA 0.195 4.545 4.170 0.299 0.000 0.290 232 I C -0.299 175.873 176.117 0.090 0.000 1.129 232 I CA -0.831 60.590 61.300 0.202 0.000 1.042 232 I CB 2.594 40.675 38.000 0.135 0.000 1.242 232 I HN -0.341 nan 8.210 nan 0.000 0.421 233 Q N 3.706 123.485 119.800 -0.035 0.000 2.323 233 Q HA 0.231 4.750 4.340 0.299 0.000 0.257 233 Q C 1.010 176.991 176.000 -0.032 0.000 1.022 233 Q CA -0.104 55.622 55.803 -0.128 0.000 0.919 233 Q CB 1.807 30.319 28.738 -0.376 0.000 1.220 233 Q HN 0.944 nan 8.270 nan 0.000 0.427 234 G N 2.728 111.533 108.800 0.007 0.000 2.454 234 G HA2 -0.206 3.933 3.960 0.299 0.000 0.214 234 G HA3 -0.206 3.933 3.960 0.299 0.000 0.214 234 G C 1.013 175.895 174.900 -0.029 0.000 1.217 234 G CA 0.209 45.311 45.100 0.003 0.000 0.799 234 G HN 0.498 nan 8.290 nan 0.000 0.538 235 E N 1.127 121.289 120.200 -0.063 0.000 2.204 235 E HA -0.024 4.506 4.350 0.299 0.000 0.194 235 E C 2.634 179.214 176.600 -0.032 0.000 0.989 235 E CA 0.840 57.151 56.400 -0.147 0.000 0.824 235 E CB -0.404 29.091 29.700 -0.340 0.000 0.756 235 E HN 0.365 nan 8.360 nan 0.000 0.477 236 A N 0.258 123.098 122.820 0.033 0.000 2.239 236 A HA 0.223 4.722 4.320 0.299 0.000 0.209 236 A C 1.444 179.130 177.584 0.170 0.000 1.171 236 A CA 1.068 53.176 52.037 0.118 0.000 0.768 236 A CB -0.186 18.817 19.000 0.005 0.000 0.790 236 A HN 0.255 nan 8.150 nan 0.000 0.478 237 G N -1.685 107.185 108.800 0.116 0.000 2.237 237 G HA2 0.072 4.211 3.960 0.299 0.000 0.153 237 G HA3 0.072 4.211 3.960 0.299 0.000 0.153 237 G C 0.307 175.218 174.900 0.018 0.000 1.039 237 G CA -0.207 44.943 45.100 0.083 0.000 0.719 237 G HN 1.358 nan 8.290 nan 0.000 0.491 238 V N -2.318 117.604 119.914 0.012 0.000 6.016 238 V HA -0.264 4.035 4.120 0.299 0.000 0.265 238 V C 1.075 177.185 176.094 0.027 0.000 0.621 238 V CA 1.043 63.353 62.300 0.018 0.000 0.592 238 V CB -1.627 30.206 31.823 0.018 0.000 0.298 238 V HN 1.288 nan 8.190 nan 0.000 0.615 239 V N 2.390 122.321 119.914 0.028 0.000 2.389 239 V HA 0.307 4.606 4.120 0.299 0.000 0.264 239 V C 0.415 176.606 176.094 0.162 0.000 1.049 239 V CA -0.330 62.014 62.300 0.072 0.000 0.932 239 V CB 1.469 33.327 31.823 0.059 0.000 1.011 239 V HN 0.424 nan 8.190 nan 0.000 0.475 240 V N 8.617 128.604 119.914 0.122 0.000 2.383 240 V HA 0.336 4.636 4.120 0.299 0.000 0.275 240 V C -1.422 174.716 176.094 0.074 0.000 1.036 240 V CA -1.335 61.031 62.300 0.110 0.000 0.889 240 V CB 1.287 33.134 31.823 0.040 0.000 0.985 240 V HN 0.764 nan 8.190 nan 0.000 0.459 241 P HA 0.253 nan 4.420 nan 0.000 0.274 241 P C -0.678 176.565 177.300 -0.095 0.000 1.256 241 P CA -0.547 62.431 63.100 -0.204 0.000 0.795 241 P CB 0.782 32.179 31.700 -0.506 0.000 1.038 242 D N 0.588 120.914 120.400 -0.123 0.000 2.382 242 D HA 0.158 4.977 4.640 0.299 0.000 0.240 242 D C -1.990 174.321 176.300 0.019 0.000 1.146 242 D CA -0.912 53.063 54.000 -0.040 0.000 0.897 242 D CB -1.038 39.737 40.800 -0.041 0.000 1.197 242 D HN 0.210 nan 8.370 nan 0.000 0.432 243 P HA 0.095 nan 4.420 nan 0.000 0.262 243 P C 0.892 178.225 177.300 0.055 0.000 1.182 243 P CA 0.712 63.834 63.100 0.038 0.000 0.761 243 P CB 0.486 32.199 31.700 0.022 0.000 0.795 244 G N 1.955 110.797 108.800 0.070 0.000 2.217 244 G HA2 -0.394 3.745 3.960 0.299 0.000 0.246 244 G HA3 -0.394 3.745 3.960 0.299 0.000 0.246 244 G C 0.919 175.864 174.900 0.074 0.000 0.990 244 G CA 0.309 45.444 45.100 0.060 0.000 0.627 244 G HN 0.515 nan 8.290 nan 0.000 0.522 245 Y N 1.438 121.717 120.300 -0.034 0.000 2.097 245 Y HA 0.037 4.766 4.550 0.298 0.000 0.282 245 Y C 2.686 178.560 175.900 -0.044 0.000 1.152 245 Y CA 2.452 60.513 58.100 -0.065 0.000 1.136 245 Y CB -0.444 37.946 38.460 -0.116 0.000 0.975 245 Y HN 0.315 nan 8.280 nan 0.000 0.498 246 L N -0.833 120.354 121.223 -0.060 0.000 2.093 246 L HA -0.250 4.269 4.340 0.299 0.000 0.208 246 L C 2.566 179.389 176.870 -0.078 0.000 1.085 246 L CA 1.493 56.279 54.840 -0.091 0.000 0.755 246 L CB -0.593 41.550 42.059 0.139 0.000 0.904 246 L HN 0.292 nan 8.230 nan 0.000 0.435 247 M N -0.221 119.366 119.600 -0.021 0.000 2.117 247 M HA -0.142 4.517 4.480 0.299 0.000 0.262 247 M C 2.336 178.587 176.300 -0.082 0.000 1.065 247 M CA 2.010 57.302 55.300 -0.015 0.000 1.114 247 M CB -0.859 31.747 32.600 0.010 0.000 1.361 247 M HN 0.372 nan 8.290 nan 0.000 0.408 248 G N -0.543 108.181 108.800 -0.128 0.000 2.422 248 G HA2 -0.132 4.007 3.960 0.299 0.000 0.218 248 G HA3 -0.132 4.007 3.960 0.299 0.000 0.218 248 G C 1.464 176.211 174.900 -0.256 0.000 1.146 248 G CA 0.718 45.724 45.100 -0.155 0.000 0.769 248 G HN 0.313 nan 8.290 nan 0.000 0.547 249 V N 0.924 120.577 119.914 -0.435 0.000 2.295 249 V HA -0.151 4.148 4.120 0.299 0.000 0.246 249 V C 2.804 178.611 176.094 -0.477 0.000 1.049 249 V CA 2.145 64.095 62.300 -0.583 0.000 1.024 249 V CB -0.439 30.844 31.823 -0.901 0.000 0.648 249 V HN 0.362 nan 8.190 nan 0.000 0.447 250 R N 1.046 121.353 120.500 -0.320 0.000 2.083 250 R HA -0.227 4.292 4.340 0.299 0.000 0.237 250 R C 2.189 178.464 176.300 -0.041 0.000 1.137 250 R CA 2.351 58.433 56.100 -0.030 0.000 0.951 250 R CB -0.733 29.645 30.300 0.129 0.000 0.851 250 R HN 0.573 nan 8.270 nan 0.000 0.434 251 E N -0.383 119.777 120.200 -0.067 0.000 2.077 251 E HA -0.138 4.391 4.350 0.299 0.000 0.193 251 E C 1.672 178.234 176.600 -0.062 0.000 0.989 251 E CA 1.253 57.620 56.400 -0.055 0.000 0.800 251 E CB -0.357 29.310 29.700 -0.054 0.000 0.746 251 E HN 0.292 nan 8.360 nan 0.000 0.452 252 L N 0.088 121.265 121.223 -0.078 0.000 2.056 252 L HA -0.106 4.413 4.340 0.299 0.000 0.207 252 L C 2.406 179.298 176.870 0.037 0.000 1.078 252 L CA 1.151 55.985 54.840 -0.009 0.000 0.749 252 L CB -1.059 40.957 42.059 -0.072 0.000 0.901 252 L HN 0.384 nan 8.230 nan 0.000 0.433 253 C N -1.214 118.062 119.300 -0.041 0.000 2.429 253 C HA -0.148 4.492 4.460 0.299 0.000 0.277 253 C C 2.740 177.749 174.990 0.031 0.000 1.262 253 C CA 1.287 60.308 59.018 0.005 0.000 1.733 253 C CB -0.905 26.835 27.740 -0.000 0.000 2.010 253 C HN 0.537 nan 8.230 nan 0.000 0.483 254 T N 0.347 114.905 114.554 0.008 0.000 2.674 254 T HA -0.214 4.315 4.350 0.299 0.000 0.265 254 T C 1.986 176.666 174.700 -0.033 0.000 1.039 254 T CA 1.573 63.673 62.100 0.001 0.000 1.150 254 T CB -0.367 68.498 68.868 -0.005 0.000 0.864 254 T HN 0.571 nan 8.240 nan 0.000 0.427 255 R N 0.379 120.819 120.500 -0.099 0.000 2.103 255 R HA -0.153 4.367 4.340 0.299 0.000 0.242 255 R C 1.680 177.784 176.300 -0.326 0.000 1.142 255 R CA 1.587 57.540 56.100 -0.245 0.000 0.960 255 R CB -0.207 29.871 30.300 -0.370 0.000 0.858 255 R HN 0.512 nan 8.270 nan 0.000 0.439 256 H N -0.299 118.768 119.070 -0.004 0.000 2.520 256 H HA 0.065 4.800 4.556 0.299 0.000 0.284 256 H C -0.034 175.322 175.328 0.048 0.000 1.037 256 H CA 0.180 56.233 56.048 0.008 0.000 1.168 256 H CB 0.389 30.142 29.762 -0.016 0.000 1.497 256 H HN 0.357 nan 8.280 nan 0.000 0.547 257 Q N 0.954 120.836 119.800 0.136 0.000 2.459 257 Q HA -0.155 4.364 4.340 0.299 0.000 0.322 257 Q C -1.499 174.670 176.000 0.281 0.000 1.427 257 Q CA 0.016 55.941 55.803 0.203 0.000 0.861 257 Q CB -1.115 27.739 28.738 0.193 0.000 1.137 257 Q HN 0.143 nan 8.270 nan 0.000 0.394 258 V N 2.127 122.141 119.914 0.167 0.000 2.656 258 V HA 0.479 4.779 4.120 0.299 0.000 0.307 258 V C 0.345 176.420 176.094 -0.031 0.000 1.051 258 V CA -0.802 61.567 62.300 0.115 0.000 0.893 258 V CB 2.007 33.882 31.823 0.086 0.000 0.999 258 V HN 0.339 nan 8.190 nan 0.000 0.426 259 L N 4.533 125.653 121.223 -0.172 0.000 2.367 259 L HA 0.345 4.864 4.340 0.299 0.000 0.275 259 L C -0.452 176.402 176.870 -0.025 0.000 1.129 259 L CA -0.091 54.593 54.840 -0.259 0.000 0.839 259 L CB 0.381 42.158 42.059 -0.470 0.000 1.133 259 L HN 0.557 nan 8.230 nan 0.000 0.453 260 F N 5.667 125.514 119.950 -0.172 0.000 2.371 260 F HA 0.454 5.161 4.527 0.300 0.000 0.363 260 F C -0.172 175.515 175.800 -0.190 0.000 1.122 260 F CA -1.556 56.373 58.000 -0.119 0.000 1.129 260 F CB 0.290 39.250 39.000 -0.067 0.000 1.173 260 F HN 0.193 nan 8.300 nan 0.000 0.489 261 I N 6.505 127.097 120.570 0.036 0.000 2.312 261 I HA 0.397 4.746 4.170 0.299 0.000 0.290 261 I C -0.006 175.985 176.117 -0.210 0.000 1.008 261 I CA -0.660 60.504 61.300 -0.226 0.000 1.226 261 I CB 1.134 38.958 38.000 -0.294 0.000 1.371 261 I HN 0.719 nan 8.210 nan 0.000 0.468 262 A N 5.027 127.629 122.820 -0.363 0.000 2.249 262 A HA 0.299 4.798 4.320 0.299 0.000 0.314 262 A C -0.416 177.057 177.584 -0.186 0.000 1.290 262 A CA -0.499 51.395 52.037 -0.239 0.000 0.893 262 A CB 0.388 19.172 19.000 -0.359 0.000 1.165 262 A HN 0.659 nan 8.150 nan 0.000 0.530 263 D N 2.697 123.029 120.400 -0.113 0.000 2.422 263 D HA 0.129 4.949 4.640 0.299 0.000 0.227 263 D C 0.170 176.457 176.300 -0.022 0.000 1.190 263 D CA 0.081 54.029 54.000 -0.087 0.000 0.905 263 D CB 0.578 41.337 40.800 -0.069 0.000 1.034 263 D HN 0.532 nan 8.370 nan 0.000 0.507 264 E N 3.681 123.855 120.200 -0.043 0.000 2.423 264 E HA 0.097 4.626 4.350 0.299 0.000 0.198 264 E C 1.546 178.156 176.600 0.018 0.000 1.038 264 E CA -0.200 56.200 56.400 0.000 0.000 1.011 264 E CB 0.528 30.215 29.700 -0.023 0.000 1.118 264 E HN 0.643 nan 8.360 nan 0.000 0.451 265 I N 0.483 121.070 120.570 0.029 0.000 2.361 265 I HA -0.285 4.064 4.170 0.299 0.000 0.251 265 I C 2.556 178.719 176.117 0.077 0.000 1.133 265 I CA 1.406 62.738 61.300 0.053 0.000 1.413 265 I CB 0.075 38.119 38.000 0.074 0.000 1.073 265 I HN 0.145 nan 8.210 nan 0.000 0.424 266 Q N -0.079 119.773 119.800 0.086 0.000 2.390 266 Q HA -0.079 4.440 4.340 0.299 0.000 0.216 266 Q C 2.103 178.150 176.000 0.077 0.000 0.916 266 Q CA 1.288 57.140 55.803 0.081 0.000 0.911 266 Q CB 0.344 29.133 28.738 0.085 0.000 1.035 266 Q HN 0.525 nan 8.270 nan 0.000 0.541 267 T N -2.532 112.073 114.554 0.086 0.000 3.067 267 T HA 0.210 4.739 4.350 0.299 0.000 0.257 267 T C 0.999 175.768 174.700 0.115 0.000 1.105 267 T CA 0.252 62.413 62.100 0.101 0.000 1.104 267 T CB 0.122 69.060 68.868 0.117 0.000 0.925 267 T HN 0.221 nan 8.240 nan 0.000 0.498 268 G N 1.382 110.247 108.800 0.108 0.000 2.611 268 G HA2 0.466 4.605 3.960 0.299 0.000 0.273 268 G HA3 0.466 4.605 3.960 0.299 0.000 0.273 268 G C -0.133 174.874 174.900 0.179 0.000 1.305 268 G CA -0.906 44.282 45.100 0.146 0.000 1.010 268 G HN 0.738 nan 8.290 nan 0.000 0.509 269 L N -1.651 119.754 121.223 0.303 0.000 3.713 269 L HA -0.246 4.273 4.340 0.299 0.000 0.499 269 L C 1.528 178.456 176.870 0.096 0.000 1.281 269 L CA 0.328 55.368 54.840 0.334 0.000 0.796 269 L CB -2.140 40.097 42.059 0.297 0.000 1.535 269 L HN 1.951 nan 8.230 nan 0.000 0.851 270 A N -1.236 121.581 122.820 -0.005 0.000 3.829 270 A HA -0.361 4.138 4.320 0.299 0.000 0.264 270 A C 1.679 179.239 177.584 -0.039 0.000 0.998 270 A CA 1.932 53.888 52.037 -0.136 0.000 1.270 270 A CB -0.973 17.875 19.000 -0.254 0.000 1.063 270 A HN 0.759 nan 8.150 nan 0.000 0.879 271 R N 1.187 121.700 120.500 0.021 0.000 2.091 271 R HA -0.108 4.411 4.340 0.299 0.000 0.238 271 R C 2.040 178.370 176.300 0.051 0.000 1.136 271 R CA 3.148 59.265 56.100 0.029 0.000 0.959 271 R CB -1.187 29.141 30.300 0.047 0.000 0.856 271 R HN 1.112 nan 8.270 nan 0.000 0.437 272 T N -3.576 111.039 114.554 0.101 0.000 3.144 272 T HA 0.294 4.823 4.350 0.299 0.000 0.249 272 T C 1.119 175.963 174.700 0.239 0.000 1.089 272 T CA 0.295 62.495 62.100 0.167 0.000 0.989 272 T CB 0.176 69.190 68.868 0.244 0.000 0.992 272 T HN 0.470 nan 8.240 nan 0.000 0.540 273 G N 1.202 110.071 108.800 0.115 0.000 2.157 273 G HA2 -0.163 3.977 3.960 0.299 0.000 0.239 273 G HA3 -0.163 3.977 3.960 0.299 0.000 0.239 273 G C 0.011 174.867 174.900 -0.074 0.000 0.982 273 G CA -0.326 44.815 45.100 0.067 0.000 0.650 273 G HN 0.657 nan 8.290 nan 0.000 0.527 274 R N -2.234 118.206 120.500 -0.099 0.000 2.817 274 R HA 0.480 4.999 4.340 0.299 0.000 0.268 274 R C 0.642 176.911 176.300 -0.052 0.000 1.027 274 R CA -0.736 55.254 56.100 -0.183 0.000 0.928 274 R CB -0.055 30.051 30.300 -0.322 0.000 1.228 274 R HN 0.108 nan 8.270 nan 0.000 0.469 275 W N 0.544 121.832 121.300 -0.020 0.000 2.335 275 W HA -0.021 4.816 4.660 0.294 0.000 0.311 275 W C 0.523 177.144 176.519 0.170 0.000 1.213 275 W CA 0.865 58.251 57.345 0.069 0.000 1.274 275 W CB 0.188 29.649 29.460 0.002 0.000 1.148 275 W HN 0.133 nan 8.180 nan 0.000 0.498 276 L N -1.203 120.244 121.223 0.374 0.000 2.381 276 L HA 0.425 4.945 4.340 0.299 0.000 0.268 276 L C 1.070 178.048 176.870 0.181 0.000 0.997 276 L CA -0.662 54.331 54.840 0.254 0.000 0.818 276 L CB 1.553 43.747 42.059 0.226 0.000 1.310 276 L HN -0.200 nan 8.230 nan 0.000 0.416 277 A N 1.900 124.842 122.820 0.203 0.000 1.978 277 A HA -0.131 4.369 4.320 0.299 0.000 0.220 277 A C 1.933 179.692 177.584 0.292 0.000 1.170 277 A CA 1.930 54.142 52.037 0.292 0.000 0.636 277 A CB -0.638 18.513 19.000 0.252 0.000 0.810 277 A HN 0.717 nan 8.150 nan 0.000 0.448 278 V N -2.045 117.989 119.914 0.199 0.000 2.720 278 V HA -0.193 4.106 4.120 0.299 0.000 0.256 278 V C 1.480 177.663 176.094 0.149 0.000 1.082 278 V CA 2.153 64.560 62.300 0.178 0.000 1.101 278 V CB -0.914 30.977 31.823 0.114 0.000 0.693 278 V HN 0.385 nan 8.190 nan 0.000 0.479 279 D N -0.046 120.418 120.400 0.107 0.000 2.218 279 D HA -0.147 4.673 4.640 0.299 0.000 0.204 279 D C 1.890 178.194 176.300 0.006 0.000 0.976 279 D CA 1.492 55.511 54.000 0.032 0.000 0.853 279 D CB -0.411 40.378 40.800 -0.019 0.000 0.939 279 D HN 0.608 nan 8.370 nan 0.000 0.481 280 Y N 1.190 121.536 120.300 0.077 0.000 2.298 280 Y HA -0.138 4.591 4.550 0.298 0.000 0.287 280 Y C 1.733 177.668 175.900 0.058 0.000 1.164 280 Y CA 1.120 59.259 58.100 0.064 0.000 1.229 280 Y CB 0.011 38.511 38.460 0.067 0.000 0.977 280 Y HN 0.090 nan 8.280 nan 0.000 0.538 281 E N -0.914 119.408 120.200 0.202 0.000 2.603 281 E HA 0.078 4.607 4.350 0.299 0.000 0.211 281 E C -0.307 176.348 176.600 0.092 0.000 0.995 281 E CA -0.078 56.404 56.400 0.136 0.000 0.990 281 E CB 0.150 29.930 29.700 0.133 0.000 1.036 281 E HN 0.319 nan 8.360 nan 0.000 0.475 282 N N 0.890 119.636 118.700 0.075 0.000 2.740 282 N HA -0.145 4.775 4.740 0.299 0.000 0.248 282 N C -0.876 174.662 175.510 0.046 0.000 1.062 282 N CA 0.505 53.581 53.050 0.044 0.000 0.704 282 N CB -1.006 37.498 38.487 0.028 0.000 0.968 282 N HN 0.002 nan 8.380 nan 0.000 0.547 283 V N 0.848 120.804 119.914 0.071 0.000 2.394 283 V HA 0.280 4.579 4.120 0.299 0.000 0.282 283 V C 0.902 177.024 176.094 0.046 0.000 1.031 283 V CA -0.571 61.782 62.300 0.088 0.000 0.881 283 V CB 2.022 33.944 31.823 0.164 0.000 0.982 283 V HN 0.159 nan 8.190 nan 0.000 0.451 284 R N 6.321 126.832 120.500 0.018 0.000 2.247 284 R HA 0.413 4.932 4.340 0.299 0.000 0.329 284 R C -2.572 173.686 176.300 -0.071 0.000 1.014 284 R CA -1.581 54.500 56.100 -0.032 0.000 0.907 284 R CB 1.163 31.413 30.300 -0.085 0.000 1.146 284 R HN 0.468 nan 8.270 nan 0.000 0.499 285 P HA 0.042 nan 4.420 nan 0.000 0.271 285 P C -0.257 176.917 177.300 -0.210 0.000 1.233 285 P CA -0.282 62.472 63.100 -0.576 0.000 0.789 285 P CB 0.828 31.945 31.700 -0.971 0.000 0.951 286 D N 0.093 120.347 120.400 -0.244 0.000 2.149 286 D HA 0.017 4.836 4.640 0.299 0.000 0.201 286 D C 0.676 176.806 176.300 -0.283 0.000 0.972 286 D CA 1.467 55.360 54.000 -0.179 0.000 0.835 286 D CB 0.258 40.919 40.800 -0.232 0.000 0.966 286 D HN 0.311 nan 8.370 nan 0.000 0.476 287 I N 1.076 121.413 120.570 -0.389 0.000 2.533 287 I HA 0.217 4.566 4.170 0.299 0.000 0.290 287 I C -0.826 174.991 176.117 -0.499 0.000 1.056 287 I CA -0.758 60.268 61.300 -0.457 0.000 1.057 287 I CB 3.024 40.811 38.000 -0.356 0.000 1.240 287 I HN -0.381 nan 8.210 nan 0.000 0.423 288 V N 6.735 126.299 119.914 -0.583 0.000 2.495 288 V HA 0.486 4.785 4.120 0.299 0.000 0.298 288 V C -0.142 175.720 176.094 -0.388 0.000 1.031 288 V CA -0.564 61.449 62.300 -0.480 0.000 0.871 288 V CB 2.080 33.587 31.823 -0.528 0.000 0.988 288 V HN 0.456 nan 8.190 nan 0.000 0.432 289 L N 5.942 126.995 121.223 -0.283 0.000 2.317 289 L HA 0.696 5.216 4.340 0.299 0.000 0.281 289 L C -0.720 176.050 176.870 -0.167 0.000 1.024 289 L CA -0.450 54.269 54.840 -0.202 0.000 0.810 289 L CB 1.484 43.453 42.059 -0.150 0.000 1.240 289 L HN 0.385 nan 8.230 nan 0.000 0.427 290 L N 1.814 122.956 121.223 -0.136 0.000 2.371 290 L HA 0.944 5.463 4.340 0.299 0.000 0.262 290 L C 0.198 177.064 176.870 -0.006 0.000 1.006 290 L CA -0.413 54.374 54.840 -0.088 0.000 0.818 290 L CB 2.238 44.204 42.059 -0.155 0.000 1.354 290 L HN 0.799 nan 8.230 nan 0.000 0.415 291 G N -0.283 108.537 108.800 0.034 0.000 2.588 291 G HA2 0.345 4.484 3.960 0.299 0.000 0.281 291 G HA3 0.345 4.484 3.960 0.299 0.000 0.281 291 G C -0.559 174.387 174.900 0.076 0.000 1.223 291 G CA -0.129 45.009 45.100 0.064 0.000 0.871 291 G HN 0.532 nan 8.290 nan 0.000 0.492 292 K N -1.318 119.129 120.400 0.078 0.000 9.541 292 K HA -0.384 4.115 4.320 0.299 0.000 0.451 292 K C 2.107 178.751 176.600 0.072 0.000 0.496 292 K CA 2.457 58.787 56.287 0.073 0.000 1.598 292 K CB -1.477 31.065 32.500 0.071 0.000 0.800 292 K HN 1.110 nan 8.250 nan 0.000 1.128 293 A N 0.808 123.672 122.820 0.074 0.000 2.235 293 A HA 0.051 4.550 4.320 0.299 0.000 0.208 293 A C 1.704 179.351 177.584 0.105 0.000 1.172 293 A CA 0.883 52.964 52.037 0.074 0.000 0.786 293 A CB -0.146 18.893 19.000 0.065 0.000 0.804 293 A HN 0.369 nan 8.150 nan 0.000 0.479 294 L N 0.601 121.895 121.223 0.120 0.000 2.261 294 L HA -0.113 4.406 4.340 0.299 0.000 0.216 294 L C 2.208 179.158 176.870 0.134 0.000 1.114 294 L CA 2.456 57.386 54.840 0.150 0.000 0.777 294 L CB -0.292 41.852 42.059 0.140 0.000 0.910 294 L HN 0.462 nan 8.230 nan 0.000 0.440 295 S N -2.494 113.271 115.700 0.110 0.000 2.559 295 S HA 0.338 4.987 4.470 0.299 0.000 0.226 295 S C 1.419 176.073 174.600 0.090 0.000 1.000 295 S CA 0.109 58.370 58.200 0.103 0.000 0.948 295 S CB -0.005 63.275 63.200 0.133 0.000 0.870 295 S HN 0.598 nan 8.310 nan 0.000 0.497 296 G N 1.200 110.044 108.800 0.073 0.000 2.258 296 G HA2 0.033 4.173 3.960 0.299 0.000 0.274 296 G HA3 0.033 4.173 3.960 0.299 0.000 0.274 296 G C 1.164 176.093 174.900 0.048 0.000 1.021 296 G CA 0.478 45.606 45.100 0.048 0.000 0.798 296 G HN 1.900 nan 8.290 nan 0.000 0.507 297 G N -2.404 106.431 108.800 0.059 0.000 2.176 297 G HA2 -0.181 3.958 3.960 0.299 0.000 0.253 297 G HA3 -0.181 3.958 3.960 0.299 0.000 0.253 297 G C 0.913 175.865 174.900 0.086 0.000 0.979 297 G CA 0.818 45.955 45.100 0.061 0.000 0.641 297 G HN 1.203 nan 8.290 nan 0.000 0.530 298 L N -1.244 120.045 121.223 0.111 0.000 2.529 298 L HA 0.573 5.092 4.340 0.299 0.000 0.223 298 L C 0.384 177.368 176.870 0.190 0.000 1.113 298 L CA 0.646 55.567 54.840 0.136 0.000 0.861 298 L CB 0.148 42.291 42.059 0.140 0.000 1.012 298 L HN 0.394 nan 8.230 nan 0.000 0.461 299 Y N -1.128 119.187 120.300 0.026 0.000 2.521 299 Y HA 0.321 4.891 4.550 0.034 0.000 0.326 299 Y C -2.694 173.212 175.900 0.009 0.000 1.176 299 Y CA -2.248 55.860 58.100 0.013 0.000 1.079 299 Y CB 1.498 39.965 38.460 0.012 0.000 1.341 299 Y HN -0.220 nan 8.280 nan 0.000 0.456 300 P HA 0.326 nan 4.420 nan 0.000 0.279 300 P C -1.379 176.052 177.300 0.218 0.000 1.318 300 P CA 0.114 63.246 63.100 0.054 0.000 0.819 300 P CB 0.610 32.260 31.700 -0.083 0.000 0.927 301 V N 3.244 123.266 119.914 0.180 0.000 2.577 301 V HA 0.558 4.858 4.120 0.299 0.000 0.303 301 V C 0.128 176.289 176.094 0.110 0.000 1.042 301 V CA -0.483 61.904 62.300 0.144 0.000 0.872 301 V CB 1.970 33.844 31.823 0.084 0.000 0.998 301 V HN 0.576 nan 8.190 nan 0.000 0.423 302 S N 2.998 118.761 115.700 0.106 0.000 2.671 302 S HA 1.016 5.666 4.470 0.299 0.000 0.299 302 S C -0.521 174.137 174.600 0.096 0.000 1.116 302 S CA -0.385 57.868 58.200 0.089 0.000 0.912 302 S CB 2.520 65.767 63.200 0.078 0.000 1.130 302 S HN 1.678 nan 8.310 nan 0.000 0.501 303 A N 0.408 123.259 122.820 0.051 0.000 2.547 303 A HA 0.718 5.217 4.320 0.299 0.000 0.297 303 A C -1.464 176.083 177.584 -0.063 0.000 1.056 303 A CA -0.740 51.315 52.037 0.029 0.000 0.688 303 A CB 1.552 20.574 19.000 0.037 0.000 1.282 303 A HN 1.113 nan 8.150 nan 0.000 0.400 304 V N 2.448 122.317 119.914 -0.074 0.000 2.407 304 V HA 0.481 4.781 4.120 0.299 0.000 0.291 304 V C -0.551 175.419 176.094 -0.206 0.000 1.018 304 V CA -0.227 61.982 62.300 -0.152 0.000 0.842 304 V CB 1.120 32.874 31.823 -0.114 0.000 0.996 304 V HN 0.720 nan 8.190 nan 0.000 0.426 305 L N 5.815 126.827 121.223 -0.352 0.000 2.313 305 L HA 0.861 5.380 4.340 0.299 0.000 0.283 305 L C -0.187 176.297 176.870 -0.644 0.000 1.013 305 L CA -0.200 54.364 54.840 -0.460 0.000 0.816 305 L CB 1.539 43.233 42.059 -0.609 0.000 1.236 305 L HN 0.969 nan 8.230 nan 0.000 0.419 306 C N -0.839 118.229 119.300 -0.387 0.000 3.295 306 C HA 0.544 5.183 4.460 0.299 0.000 0.341 306 C C -0.934 174.047 174.990 -0.016 0.000 1.418 306 C CA -1.139 57.716 59.018 -0.272 0.000 1.240 306 C CB 1.483 29.071 27.740 -0.253 0.000 1.562 306 C HN 0.629 nan 8.230 nan 0.000 0.457 307 D N 0.962 121.363 120.400 0.001 0.000 2.354 307 D HA 0.251 5.070 4.640 0.299 0.000 0.247 307 D C 0.816 177.190 176.300 0.123 0.000 1.138 307 D CA -0.156 53.806 54.000 -0.063 0.000 0.958 307 D CB 0.762 41.384 40.800 -0.296 0.000 1.144 307 D HN 0.609 nan 8.370 nan 0.000 0.458 308 D N 0.129 120.764 120.400 0.390 0.000 2.149 308 D HA -0.182 4.637 4.640 0.299 0.000 0.194 308 D C 1.415 177.810 176.300 0.158 0.000 1.001 308 D CA 1.117 55.263 54.000 0.244 0.000 0.849 308 D CB -0.097 40.822 40.800 0.200 0.000 0.939 308 D HN 0.563 nan 8.370 nan 0.000 0.449 309 D N 0.008 120.506 120.400 0.163 0.000 2.310 309 D HA -0.126 4.694 4.640 0.299 0.000 0.212 309 D C 2.058 178.477 176.300 0.199 0.000 0.965 309 D CA 0.517 54.616 54.000 0.166 0.000 0.879 309 D CB -0.150 40.754 40.800 0.173 0.000 0.921 309 D HN 0.319 nan 8.370 nan 0.000 0.510 310 I N -0.557 120.073 120.570 0.100 0.000 2.899 310 I HA -0.043 4.306 4.170 0.299 0.000 0.257 310 I C 2.456 178.613 176.117 0.066 0.000 1.115 310 I CA 0.097 61.429 61.300 0.053 0.000 1.451 310 I CB -0.143 37.758 38.000 -0.166 0.000 1.251 310 I HN -0.141 nan 8.210 nan 0.000 0.456 311 M N 1.053 120.675 119.600 0.038 0.000 2.149 311 M HA -0.113 4.546 4.480 0.299 0.000 0.261 311 M C 1.712 178.049 176.300 0.061 0.000 1.064 311 M CA 1.947 57.266 55.300 0.032 0.000 1.102 311 M CB -0.285 32.335 32.600 0.033 0.000 1.369 311 M HN 0.110 nan 8.290 nan 0.000 0.408 312 L N -0.403 120.870 121.223 0.083 0.000 2.627 312 L HA 0.061 4.581 4.340 0.299 0.000 0.232 312 L C 1.704 178.629 176.870 0.091 0.000 1.150 312 L CA 0.627 55.516 54.840 0.081 0.000 0.917 312 L CB -1.138 40.966 42.059 0.076 0.000 1.104 312 L HN 0.454 nan 8.230 nan 0.000 0.445 313 T N -2.671 111.950 114.554 0.111 0.000 2.995 313 T HA 0.021 4.550 4.350 0.299 0.000 0.269 313 T C 0.889 175.651 174.700 0.104 0.000 1.091 313 T CA 0.434 62.606 62.100 0.120 0.000 1.128 313 T CB -0.190 68.779 68.868 0.169 0.000 0.891 313 T HN 0.129 nan 8.240 nan 0.000 0.492 314 I N 2.282 122.906 120.570 0.091 0.000 2.325 314 I HA 0.307 4.657 4.170 0.299 0.000 0.291 314 I C 0.331 176.502 176.117 0.091 0.000 1.019 314 I CA -0.882 60.474 61.300 0.093 0.000 1.302 314 I CB 1.035 39.082 38.000 0.079 0.000 1.401 314 I HN 0.026 nan 8.210 nan 0.000 0.485 315 K N 6.612 127.069 120.400 0.094 0.000 2.106 315 K HA 0.470 4.969 4.320 0.299 0.000 0.246 315 K C -2.436 174.212 176.600 0.080 0.000 0.987 315 K CA -1.830 54.504 56.287 0.078 0.000 0.904 315 K CB 0.395 32.937 32.500 0.070 0.000 1.071 315 K HN 0.177 nan 8.250 nan 0.000 0.453 316 P HA -0.047 nan 4.420 nan 0.000 0.261 316 P C 0.638 177.966 177.300 0.047 0.000 1.183 316 P CA 1.084 64.196 63.100 0.019 0.000 0.761 316 P CB 0.165 31.863 31.700 -0.003 0.000 0.785 317 G N 2.938 111.775 108.800 0.061 0.000 2.234 317 G HA2 -0.278 3.861 3.960 0.299 0.000 0.235 317 G HA3 -0.278 3.861 3.960 0.299 0.000 0.235 317 G C 0.938 176.031 174.900 0.321 0.000 0.997 317 G CA -0.018 45.206 45.100 0.206 0.000 0.623 317 G HN 0.547 nan 8.290 nan 0.000 0.514 318 E N -0.208 120.138 120.200 0.243 0.000 2.435 318 E HA 0.072 4.601 4.350 0.299 0.000 0.195 318 E C 0.571 177.342 176.600 0.285 0.000 1.029 318 E CA 0.444 56.974 56.400 0.217 0.000 0.865 318 E CB 0.214 30.015 29.700 0.169 0.000 0.833 318 E HN 0.625 nan 8.360 nan 0.000 0.510 319 H N -0.505 118.710 119.070 0.241 0.000 3.235 319 H HA 0.203 4.939 4.556 0.299 0.000 0.324 319 H C -1.692 173.844 175.328 0.347 0.000 1.059 319 H CA -0.518 55.642 56.048 0.187 0.000 1.497 319 H CB 0.249 30.089 29.762 0.130 0.000 1.986 319 H HN 0.014 nan 8.280 nan 0.000 0.444 320 F N 1.755 121.510 119.950 -0.325 0.000 2.773 320 F HA 0.609 5.313 4.527 0.295 0.000 0.314 320 F C -1.202 174.451 175.800 -0.245 0.000 1.160 320 F CA -0.836 57.011 58.000 -0.256 0.000 0.920 320 F CB 1.138 40.075 39.000 -0.106 0.000 1.323 320 F HN 0.338 nan 8.300 nan 0.000 0.457 321 S N -0.829 114.855 115.700 -0.026 0.000 2.806 321 S HA 0.586 5.236 4.470 0.299 0.000 0.315 321 S C -0.018 174.613 174.600 0.052 0.000 1.127 321 S CA 0.019 58.180 58.200 -0.065 0.000 0.918 321 S CB 1.465 64.663 63.200 -0.004 0.000 1.240 321 S HN 0.737 nan 8.310 nan 0.000 0.552 322 T N 0.180 114.761 114.554 0.046 0.000 2.770 322 T HA 0.046 4.575 4.350 0.299 0.000 0.258 322 T C 0.884 175.563 174.700 -0.034 0.000 1.039 322 T CA 1.437 63.544 62.100 0.013 0.000 1.143 322 T CB -0.587 68.292 68.868 0.019 0.000 0.866 322 T HN 0.619 nan 8.240 nan 0.000 0.428 323 Y N 1.348 121.685 120.300 0.061 0.000 2.482 323 Y HA 0.389 5.112 4.550 0.288 0.000 0.270 323 Y C 1.713 177.673 175.900 0.100 0.000 1.152 323 Y CA -0.895 57.262 58.100 0.095 0.000 1.292 323 Y CB -0.138 38.392 38.460 0.116 0.000 1.070 323 Y HN 0.165 nan 8.280 nan 0.000 0.528 324 G N -0.244 108.675 108.800 0.197 0.000 2.340 324 G HA2 0.342 4.482 3.960 0.299 0.000 0.245 324 G HA3 0.342 4.482 3.960 0.299 0.000 0.245 324 G C 1.046 176.011 174.900 0.108 0.000 1.294 324 G CA 0.242 45.435 45.100 0.155 0.000 0.896 324 G HN 0.565 nan 8.290 nan 0.000 0.522 325 G N 1.448 110.301 108.800 0.089 0.000 2.179 325 G HA2 -0.313 3.827 3.960 0.299 0.000 0.257 325 G HA3 -0.313 3.827 3.960 0.299 0.000 0.257 325 G C 0.448 175.357 174.900 0.014 0.000 1.010 325 G CA 0.487 45.620 45.100 0.055 0.000 0.736 325 G HN 1.472 nan 8.290 nan 0.000 0.513 326 N N 0.064 118.768 118.700 0.007 0.000 2.479 326 N HA 0.467 5.386 4.740 0.299 0.000 0.257 326 N C -0.585 174.875 175.510 -0.083 0.000 1.232 326 N CA -1.046 51.996 53.050 -0.014 0.000 0.920 326 N CB 1.094 39.609 38.487 0.048 0.000 1.105 326 N HN 0.092 nan 8.380 nan 0.000 0.444 327 P HA -0.175 nan 4.420 nan 0.000 0.220 327 P C 1.236 178.461 177.300 -0.125 0.000 1.148 327 P CA 0.587 63.650 63.100 -0.063 0.000 0.803 327 P CB 0.172 31.862 31.700 -0.016 0.000 0.782 328 L N 0.635 121.755 121.223 -0.172 0.000 2.023 328 L HA 0.088 4.607 4.340 0.299 0.000 0.205 328 L C 2.617 179.211 176.870 -0.460 0.000 1.073 328 L CA 2.369 57.063 54.840 -0.243 0.000 0.745 328 L CB -1.805 40.146 42.059 -0.180 0.000 0.900 328 L HN -0.037 nan 8.230 nan 0.000 0.435 329 G N -1.263 107.056 108.800 -0.802 0.000 2.442 329 G HA2 -0.284 3.855 3.960 0.299 0.000 0.219 329 G HA3 -0.284 3.855 3.960 0.299 0.000 0.219 329 G C 1.618 176.247 174.900 -0.452 0.000 1.141 329 G CA 1.117 45.720 45.100 -0.828 0.000 0.763 329 G HN 0.542 nan 8.290 nan 0.000 0.554 330 C N 0.014 119.073 119.300 -0.400 0.000 2.432 330 C HA 0.060 4.699 4.460 0.299 0.000 0.277 330 C C 2.965 177.812 174.990 -0.239 0.000 1.249 330 C CA 0.509 59.264 59.018 -0.439 0.000 1.725 330 C CB -0.653 26.934 27.740 -0.256 0.000 2.028 330 C HN 0.340 nan 8.230 nan 0.000 0.477 331 R N 0.999 121.407 120.500 -0.154 0.000 2.083 331 R HA -0.118 4.402 4.340 0.299 0.000 0.237 331 R C 2.337 178.598 176.300 -0.064 0.000 1.137 331 R CA 1.760 57.812 56.100 -0.080 0.000 0.951 331 R CB -1.545 28.718 30.300 -0.062 0.000 0.851 331 R HN 0.602 nan 8.270 nan 0.000 0.434 332 V N -0.496 119.363 119.914 -0.091 0.000 2.548 332 V HA -0.001 4.298 4.120 0.299 0.000 0.249 332 V C 2.108 178.201 176.094 -0.002 0.000 1.055 332 V CA 1.846 64.128 62.300 -0.030 0.000 1.065 332 V CB -0.542 31.279 31.823 -0.004 0.000 0.681 332 V HN 0.206 nan 8.190 nan 0.000 0.462 333 A N 0.491 123.284 122.820 -0.046 0.000 1.929 333 A HA 0.024 4.523 4.320 0.299 0.000 0.216 333 A C 2.159 179.856 177.584 0.189 0.000 1.176 333 A CA 1.793 53.855 52.037 0.042 0.000 0.628 333 A CB -0.630 18.309 19.000 -0.103 0.000 0.816 333 A HN 0.583 nan 8.150 nan 0.000 0.444 334 I N -0.055 120.613 120.570 0.163 0.000 2.151 334 I HA -0.342 4.007 4.170 0.299 0.000 0.243 334 I C 2.961 179.116 176.117 0.063 0.000 1.080 334 I CA 1.337 62.722 61.300 0.142 0.000 1.339 334 I CB -0.281 37.715 38.000 -0.008 0.000 1.039 334 I HN 0.365 nan 8.210 nan 0.000 0.409 335 A N 0.382 123.223 122.820 0.035 0.000 1.930 335 A HA -0.095 4.404 4.320 0.299 0.000 0.217 335 A C 2.506 180.118 177.584 0.046 0.000 1.175 335 A CA 1.647 53.700 52.037 0.028 0.000 0.627 335 A CB -0.755 18.260 19.000 0.025 0.000 0.815 335 A HN 0.444 nan 8.150 nan 0.000 0.443 336 A N -0.176 122.689 122.820 0.074 0.000 1.898 336 A HA -0.015 4.484 4.320 0.299 0.000 0.216 336 A C 2.157 179.830 177.584 0.148 0.000 1.181 336 A CA 1.458 53.539 52.037 0.073 0.000 0.620 336 A CB -0.579 18.479 19.000 0.097 0.000 0.819 336 A HN 0.458 nan 8.150 nan 0.000 0.442 337 L N -0.842 120.536 121.223 0.259 0.000 2.056 337 L HA -0.196 4.324 4.340 0.299 0.000 0.207 337 L C 2.602 179.704 176.870 0.387 0.000 1.078 337 L CA 1.646 56.721 54.840 0.393 0.000 0.749 337 L CB -0.565 41.789 42.059 0.493 0.000 0.901 337 L HN 0.448 nan 8.230 nan 0.000 0.433 338 E N -0.394 119.974 120.200 0.281 0.000 2.085 338 E HA -0.212 4.317 4.350 0.299 0.000 0.194 338 E C 2.284 178.961 176.600 0.128 0.000 0.994 338 E CA 1.367 57.886 56.400 0.199 0.000 0.801 338 E CB -0.084 29.656 29.700 0.067 0.000 0.743 338 E HN 0.235 nan 8.360 nan 0.000 0.453 339 V N 1.372 121.314 119.914 0.047 0.000 2.332 339 V HA -0.286 4.014 4.120 0.299 0.000 0.248 339 V C 2.263 178.350 176.094 -0.012 0.000 1.055 339 V CA 1.572 63.839 62.300 -0.055 0.000 1.038 339 V CB -0.421 31.220 31.823 -0.303 0.000 0.651 339 V HN 0.280 nan 8.190 nan 0.000 0.450 340 L N -0.406 120.842 121.223 0.041 0.000 2.017 340 L HA -0.199 4.321 4.340 0.299 0.000 0.208 340 L C 2.616 179.435 176.870 -0.084 0.000 1.073 340 L CA 1.923 56.740 54.840 -0.038 0.000 0.745 340 L CB -0.589 41.466 42.059 -0.006 0.000 0.894 340 L HN 0.348 nan 8.230 nan 0.000 0.432 341 E N 0.662 120.941 120.200 0.131 0.000 2.028 341 E HA -0.220 4.309 4.350 0.299 0.000 0.191 341 E C 2.039 178.682 176.600 0.072 0.000 0.988 341 E CA 1.517 58.020 56.400 0.171 0.000 0.799 341 E CB 0.012 29.933 29.700 0.369 0.000 0.755 341 E HN 0.390 nan 8.360 nan 0.000 0.447 342 E N 0.010 120.259 120.200 0.081 0.000 2.106 342 E HA -0.152 4.378 4.350 0.299 0.000 0.192 342 E C 1.474 178.093 176.600 0.032 0.000 0.984 342 E CA 1.158 57.593 56.400 0.058 0.000 0.806 342 E CB -0.041 29.698 29.700 0.066 0.000 0.750 342 E HN 0.381 nan 8.360 nan 0.000 0.458 343 E N 0.618 120.828 120.200 0.018 0.000 2.437 343 E HA 0.033 4.562 4.350 0.299 0.000 0.189 343 E C -0.377 176.208 176.600 -0.026 0.000 1.054 343 E CA -0.222 56.184 56.400 0.011 0.000 0.874 343 E CB 0.139 29.859 29.700 0.033 0.000 1.011 343 E HN 0.160 nan 8.360 nan 0.000 0.474 344 N N 0.857 119.524 118.700 -0.054 0.000 2.716 344 N HA -0.221 4.699 4.740 0.299 0.000 0.250 344 N C 0.562 176.001 175.510 -0.120 0.000 1.033 344 N CA 0.531 53.525 53.050 -0.092 0.000 0.727 344 N CB -1.367 37.088 38.487 -0.054 0.000 0.950 344 N HN 0.350 nan 8.380 nan 0.000 0.541 345 L N -0.840 120.293 121.223 -0.151 0.000 2.291 345 L HA -0.063 4.456 4.340 0.299 0.000 0.214 345 L C 2.428 179.202 176.870 -0.159 0.000 1.120 345 L CA 1.293 56.054 54.840 -0.131 0.000 0.799 345 L CB -0.242 41.747 42.059 -0.117 0.000 0.925 345 L HN 0.377 nan 8.230 nan 0.000 0.446 346 A N -0.133 122.538 122.820 -0.248 0.000 1.898 346 A HA -0.221 4.278 4.320 0.299 0.000 0.216 346 A C 2.291 179.792 177.584 -0.138 0.000 1.181 346 A CA 1.515 53.412 52.037 -0.234 0.000 0.620 346 A CB -0.354 18.418 19.000 -0.380 0.000 0.819 346 A HN 0.397 nan 8.150 nan 0.000 0.442 347 E N -0.438 119.686 120.200 -0.127 0.000 2.106 347 E HA -0.216 4.314 4.350 0.299 0.000 0.192 347 E C 1.937 178.509 176.600 -0.046 0.000 0.984 347 E CA 1.161 57.517 56.400 -0.073 0.000 0.806 347 E CB -0.139 29.523 29.700 -0.064 0.000 0.750 347 E HN 0.618 nan 8.360 nan 0.000 0.458 348 N N 0.502 119.171 118.700 -0.052 0.000 2.084 348 N HA -0.153 4.766 4.740 0.299 0.000 0.190 348 N C 1.640 177.131 175.510 -0.031 0.000 1.030 348 N CA 1.760 54.788 53.050 -0.035 0.000 0.849 348 N CB -0.243 38.223 38.487 -0.036 0.000 1.012 348 N HN 0.174 nan 8.380 nan 0.000 0.423 349 A N 0.100 122.895 122.820 -0.042 0.000 1.908 349 A HA -0.204 4.295 4.320 0.299 0.000 0.218 349 A C 2.061 179.646 177.584 0.001 0.000 1.181 349 A CA 2.131 54.151 52.037 -0.028 0.000 0.627 349 A CB -1.032 17.948 19.000 -0.033 0.000 0.818 349 A HN 0.489 nan 8.150 nan 0.000 0.445 350 D N -0.611 119.796 120.400 0.013 0.000 2.084 350 D HA -0.121 4.698 4.640 0.299 0.000 0.196 350 D C 1.979 178.298 176.300 0.031 0.000 0.985 350 D CA 1.578 55.607 54.000 0.049 0.000 0.826 350 D CB -0.171 40.663 40.800 0.057 0.000 0.978 350 D HN 0.455 nan 8.370 nan 0.000 0.456 351 K N -0.363 120.044 120.400 0.012 0.000 2.057 351 K HA -0.038 4.461 4.320 0.299 0.000 0.207 351 K C 2.292 178.895 176.600 0.005 0.000 1.049 351 K CA 0.748 57.041 56.287 0.009 0.000 0.931 351 K CB -0.065 32.436 32.500 0.002 0.000 0.714 351 K HN 0.244 nan 8.250 nan 0.000 0.440 352 L N -0.219 121.003 121.223 -0.003 0.000 2.240 352 L HA -0.009 4.510 4.340 0.299 0.000 0.211 352 L C 2.480 179.346 176.870 -0.007 0.000 1.106 352 L CA 0.734 55.569 54.840 -0.008 0.000 0.793 352 L CB -0.627 41.420 42.059 -0.020 0.000 0.927 352 L HN 0.308 nan 8.230 nan 0.000 0.446 353 G N 0.834 109.634 108.800 -0.001 0.000 2.440 353 G HA2 -0.227 3.912 3.960 0.299 0.000 0.218 353 G HA3 -0.227 3.912 3.960 0.299 0.000 0.218 353 G C 1.546 176.454 174.900 0.013 0.000 1.154 353 G CA 0.492 45.597 45.100 0.008 0.000 0.767 353 G HN 0.145 nan 8.290 nan 0.000 0.552 354 I N 0.863 121.441 120.570 0.014 0.000 2.127 354 I HA -0.152 4.197 4.170 0.299 0.000 0.241 354 I C 2.841 178.963 176.117 0.009 0.000 1.075 354 I CA 1.167 62.475 61.300 0.013 0.000 1.334 354 I CB -0.873 37.136 38.000 0.016 0.000 1.040 354 I HN 0.181 nan 8.210 nan 0.000 0.405 355 I N 0.503 121.076 120.570 0.005 0.000 2.163 355 I HA -0.340 4.009 4.170 0.299 0.000 0.243 355 I C 2.711 178.827 176.117 -0.002 0.000 1.085 355 I CA 1.309 62.609 61.300 0.000 0.000 1.347 355 I CB -0.312 37.686 38.000 -0.003 0.000 1.044 355 I HN 0.237 nan 8.210 nan 0.000 0.408 356 L N 0.536 121.759 121.223 0.000 0.000 1.989 356 L HA -0.260 4.260 4.340 0.299 0.000 0.211 356 L C 2.880 179.756 176.870 0.009 0.000 1.071 356 L CA 1.755 56.595 54.840 0.000 0.000 0.749 356 L CB -0.323 41.742 42.059 0.010 0.000 0.890 356 L HN 0.218 nan 8.230 nan 0.000 0.431 357 R N -0.555 119.958 120.500 0.023 0.000 2.092 357 R HA -0.164 4.355 4.340 0.299 0.000 0.231 357 R C 1.967 178.280 176.300 0.022 0.000 1.119 357 R CA 1.550 57.669 56.100 0.032 0.000 0.970 357 R CB -0.320 29.999 30.300 0.031 0.000 0.864 357 R HN 0.425 nan 8.270 nan 0.000 0.440 358 N N 0.607 119.315 118.700 0.013 0.000 2.069 358 N HA -0.171 4.749 4.740 0.299 0.000 0.191 358 N C 1.585 177.098 175.510 0.006 0.000 1.031 358 N CA 1.331 54.387 53.050 0.009 0.000 0.852 358 N CB -0.053 38.437 38.487 0.005 0.000 1.018 358 N HN 0.168 nan 8.380 nan 0.000 0.423 359 E N 0.292 120.491 120.200 -0.002 0.000 2.072 359 E HA -0.068 4.461 4.350 0.299 0.000 0.191 359 E C 2.156 178.753 176.600 -0.005 0.000 0.985 359 E CA 0.510 56.904 56.400 -0.011 0.000 0.801 359 E CB -0.320 29.363 29.700 -0.028 0.000 0.750 359 E HN 0.426 nan 8.360 nan 0.000 0.452 360 L N 0.138 121.363 121.223 0.002 0.000 2.131 360 L HA -0.101 4.418 4.340 0.299 0.000 0.210 360 L C 2.540 179.434 176.870 0.039 0.000 1.092 360 L CA 0.850 55.705 54.840 0.024 0.000 0.759 360 L CB -0.361 41.731 42.059 0.056 0.000 0.903 360 L HN 0.107 nan 8.230 nan 0.000 0.435 361 M N -0.722 118.896 119.600 0.032 0.000 2.557 361 M HA -0.138 4.522 4.480 0.299 0.000 0.259 361 M C 1.716 178.031 176.300 0.024 0.000 1.086 361 M CA 1.311 56.629 55.300 0.030 0.000 1.096 361 M CB -0.087 32.528 32.600 0.024 0.000 1.424 361 M HN 0.081 nan 8.290 nan 0.000 0.488 362 K N 0.257 120.668 120.400 0.018 0.000 2.486 362 K HA 0.144 4.643 4.320 0.299 0.000 0.194 362 K C 0.254 176.866 176.600 0.019 0.000 1.033 362 K CA 0.176 56.471 56.287 0.014 0.000 1.004 362 K CB 0.014 32.518 32.500 0.006 0.000 0.798 362 K HN 0.304 nan 8.250 nan 0.000 0.495 363 L N 2.218 123.459 121.223 0.029 0.000 2.452 363 L HA 0.115 4.635 4.340 0.299 0.000 0.267 363 L C -2.100 174.793 176.870 0.038 0.000 1.188 363 L CA -2.103 52.760 54.840 0.039 0.000 0.821 363 L CB 0.025 42.120 42.059 0.061 0.000 1.102 363 L HN -0.141 nan 8.230 nan 0.000 0.470 364 P HA 0.021 nan 4.420 nan 0.000 0.271 364 P C 0.254 177.575 177.300 0.035 0.000 1.220 364 P CA -0.210 62.906 63.100 0.027 0.000 0.768 364 P CB 0.817 32.526 31.700 0.015 0.000 0.848 365 S N 1.056 116.773 115.700 0.029 0.000 2.515 365 S HA -0.135 4.514 4.470 0.299 0.000 0.231 365 S C 0.888 175.508 174.600 0.033 0.000 0.987 365 S CA 0.903 59.122 58.200 0.032 0.000 0.936 365 S CB -0.770 62.444 63.200 0.023 0.000 0.766 365 S HN 0.471 nan 8.310 nan 0.000 0.528 366 D N 0.607 121.022 120.400 0.026 0.000 2.339 366 D HA 0.179 4.998 4.640 0.299 0.000 0.217 366 D C 1.223 177.542 176.300 0.031 0.000 1.050 366 D CA -0.027 53.986 54.000 0.023 0.000 0.856 366 D CB 0.140 40.943 40.800 0.005 0.000 0.922 366 D HN 0.447 nan 8.370 nan 0.000 0.518 367 V N -0.662 119.283 119.914 0.052 0.000 3.054 367 V HA 0.131 4.431 4.120 0.299 0.000 0.227 367 V C 0.644 176.851 176.094 0.188 0.000 1.252 367 V CA -0.026 62.331 62.300 0.095 0.000 1.279 367 V CB 0.717 32.560 31.823 0.033 0.000 1.118 367 V HN -0.027 nan 8.190 nan 0.000 0.504 368 V N 1.541 121.535 119.914 0.134 0.000 2.334 368 V HA 0.215 4.515 4.120 0.299 0.000 0.267 368 V C 1.324 177.465 176.094 0.078 0.000 1.040 368 V CA 0.551 62.921 62.300 0.117 0.000 0.866 368 V CB 0.631 32.521 31.823 0.111 0.000 1.019 368 V HN 0.424 nan 8.190 nan 0.000 0.468 369 T N 3.711 118.306 114.554 0.067 0.000 3.043 369 T HA 0.329 4.858 4.350 0.299 0.000 0.263 369 T C 0.542 175.261 174.700 0.032 0.000 1.094 369 T CA 1.199 63.326 62.100 0.045 0.000 1.127 369 T CB 0.186 69.077 68.868 0.039 0.000 0.905 369 T HN 0.850 nan 8.240 nan 0.000 0.490 370 A N -0.105 122.735 122.820 0.033 0.000 2.605 370 A HA 0.644 5.143 4.320 0.299 0.000 0.294 370 A C -1.712 175.896 177.584 0.040 0.000 1.062 370 A CA -0.630 51.424 52.037 0.028 0.000 0.682 370 A CB 1.322 20.330 19.000 0.013 0.000 1.278 370 A HN 0.041 nan 8.150 nan 0.000 0.410 371 V N 2.093 122.032 119.914 0.042 0.000 2.588 371 V HA 0.862 5.161 4.120 0.299 0.000 0.304 371 V C -0.138 175.982 176.094 0.044 0.000 1.042 371 V CA -0.583 61.752 62.300 0.058 0.000 0.877 371 V CB 1.668 33.529 31.823 0.064 0.000 0.996 371 V HN 1.177 nan 8.190 nan 0.000 0.425 372 R N 2.674 123.204 120.500 0.050 0.000 2.710 372 R HA 0.930 5.449 4.340 0.299 0.000 0.270 372 R C -0.298 176.027 176.300 0.042 0.000 1.021 372 R CA -0.482 55.639 56.100 0.035 0.000 0.889 372 R CB 2.333 32.647 30.300 0.023 0.000 1.243 372 R HN 1.292 nan 8.270 nan 0.000 0.464 373 G N 0.960 109.775 108.800 0.025 0.000 2.368 373 G HA2 0.163 4.302 3.960 0.299 0.000 0.302 373 G HA3 0.163 4.302 3.960 0.299 0.000 0.302 373 G C -1.893 173.004 174.900 -0.005 0.000 1.329 373 G CA -1.064 44.050 45.100 0.024 0.000 0.935 373 G HN 0.487 nan 8.290 nan 0.000 0.590 374 K N -0.234 120.163 120.400 -0.006 0.000 2.426 374 K HA 0.647 5.147 4.320 0.299 0.000 0.251 374 K C 0.896 177.513 176.600 0.028 0.000 0.941 374 K CA -0.126 56.138 56.287 -0.038 0.000 0.808 374 K CB 2.203 34.627 32.500 -0.126 0.000 1.265 374 K HN 1.957 nan 8.250 nan 0.000 0.432 375 G N 1.387 110.218 108.800 0.052 0.000 2.672 375 G HA2 -0.317 3.823 3.960 0.299 0.000 0.324 375 G HA3 -0.317 3.823 3.960 0.299 0.000 0.324 375 G C 0.085 175.002 174.900 0.028 0.000 1.286 375 G CA 0.192 45.329 45.100 0.061 0.000 1.004 375 G HN 0.411 nan 8.290 nan 0.000 0.548 376 L N -0.035 121.196 121.223 0.013 0.000 2.872 376 L HA 0.532 5.051 4.340 0.299 0.000 0.245 376 L C 0.417 177.286 176.870 -0.003 0.000 1.211 376 L CA -0.061 54.768 54.840 -0.018 0.000 1.013 376 L CB 0.345 42.366 42.059 -0.064 0.000 1.326 376 L HN 0.470 nan 8.230 nan 0.000 0.525 377 L N 1.081 122.320 121.223 0.028 0.000 2.272 377 L HA 0.505 5.024 4.340 0.299 0.000 0.284 377 L C -0.488 176.415 176.870 0.055 0.000 1.045 377 L CA 0.295 55.159 54.840 0.039 0.000 0.842 377 L CB -0.010 42.077 42.059 0.045 0.000 1.224 377 L HN 0.140 nan 8.230 nan 0.000 0.430 378 N N 3.637 122.388 118.700 0.085 0.000 2.455 378 N HA 0.889 5.808 4.740 0.299 0.000 0.278 378 N C -1.436 174.140 175.510 0.110 0.000 1.291 378 N CA -0.593 52.526 53.050 0.115 0.000 0.780 378 N CB 2.281 40.869 38.487 0.169 0.000 1.520 378 N HN 0.544 nan 8.380 nan 0.000 0.486 379 A N 0.457 123.330 122.820 0.089 0.000 2.572 379 A HA 0.733 5.233 4.320 0.299 0.000 0.295 379 A C -1.115 176.499 177.584 0.050 0.000 1.072 379 A CA -0.702 51.336 52.037 0.001 0.000 0.691 379 A CB 1.114 20.091 19.000 -0.039 0.000 1.291 379 A HN 0.637 nan 8.150 nan 0.000 0.404 380 I N -0.887 119.679 120.570 -0.007 0.000 2.530 380 I HA 0.833 5.182 4.170 0.299 0.000 0.297 380 I C -0.950 175.153 176.117 -0.023 0.000 1.011 380 I CA -1.104 60.222 61.300 0.043 0.000 1.107 380 I CB 1.993 40.080 38.000 0.144 0.000 1.285 380 I HN 0.234 nan 8.210 nan 0.000 0.436 381 V N 6.343 126.255 119.914 -0.004 0.000 2.427 381 V HA 0.499 4.798 4.120 0.299 0.000 0.286 381 V C 0.212 176.303 176.094 -0.005 0.000 1.034 381 V CA -0.507 61.778 62.300 -0.025 0.000 0.893 381 V CB 1.384 33.193 31.823 -0.022 0.000 0.982 381 V HN 0.750 nan 8.190 nan 0.000 0.452 382 I N 1.165 121.710 120.570 -0.041 0.000 2.750 382 I HA 0.615 4.964 4.170 0.299 0.000 0.308 382 I C 0.030 176.173 176.117 0.043 0.000 1.016 382 I CA -0.954 60.343 61.300 -0.005 0.000 1.098 382 I CB 1.475 39.345 38.000 -0.217 0.000 1.279 382 I HN 0.446 nan 8.210 nan 0.000 0.454 383 K N 3.661 124.183 120.400 0.204 0.000 2.155 383 K HA 0.118 4.618 4.320 0.299 0.000 0.240 383 K C 0.011 176.774 176.600 0.272 0.000 1.193 383 K CA -0.148 56.257 56.287 0.198 0.000 1.104 383 K CB 0.028 32.638 32.500 0.184 0.000 1.558 383 K HN 0.712 nan 8.250 nan 0.000 0.313 384 E N 2.285 122.545 120.200 0.099 0.000 2.414 384 E HA -0.025 4.504 4.350 0.299 0.000 0.263 384 E C -0.256 176.419 176.600 0.126 0.000 1.000 384 E CA 0.081 56.516 56.400 0.058 0.000 0.914 384 E CB 0.674 30.340 29.700 -0.055 0.000 0.948 384 E HN 0.595 nan 8.360 nan 0.000 0.444 385 T N 1.065 115.724 114.554 0.176 0.000 2.804 385 T HA 0.317 4.846 4.350 0.299 0.000 0.272 385 T C 0.940 175.698 174.700 0.097 0.000 0.986 385 T CA -0.683 61.498 62.100 0.134 0.000 0.999 385 T CB 0.940 69.905 68.868 0.160 0.000 1.307 385 T HN 0.461 nan 8.240 nan 0.000 0.586 386 K N 0.668 121.116 120.400 0.079 0.000 2.009 386 K HA -0.091 4.408 4.320 0.299 0.000 0.210 386 K C 0.809 177.456 176.600 0.079 0.000 1.049 386 K CA 2.129 58.452 56.287 0.060 0.000 0.929 386 K CB -0.274 32.255 32.500 0.048 0.000 0.714 386 K HN 0.779 nan 8.250 nan 0.000 0.440 387 D N -2.157 118.314 120.400 0.118 0.000 2.559 387 D HA 0.065 4.885 4.640 0.299 0.000 0.234 387 D C -0.895 175.562 176.300 0.262 0.000 1.226 387 D CA -0.359 53.730 54.000 0.149 0.000 0.830 387 D CB -0.252 40.623 40.800 0.125 0.000 1.028 387 D HN 0.133 nan 8.370 nan 0.000 0.492 388 W N 2.220 123.524 121.300 0.007 0.000 2.884 388 W HA 0.407 5.247 4.660 0.300 0.000 0.336 388 W C -1.843 174.641 176.519 -0.057 0.000 1.038 388 W CA -0.870 56.452 57.345 -0.039 0.000 1.247 388 W CB 1.311 30.723 29.460 -0.080 0.000 1.351 388 W HN -0.018 nan 8.180 nan 0.000 0.446 389 D N 2.339 122.440 120.400 -0.498 0.000 2.610 389 D HA 0.591 5.410 4.640 0.299 0.000 0.271 389 D C 0.632 176.580 176.300 -0.586 0.000 1.174 389 D CA -0.236 53.476 54.000 -0.480 0.000 0.949 389 D CB 0.951 41.655 40.800 -0.160 0.000 1.430 389 D HN 0.289 nan 8.370 nan 0.000 0.467 390 A N -0.237 122.351 122.820 -0.386 0.000 1.978 390 A HA -0.128 4.372 4.320 0.299 0.000 0.220 390 A C 1.615 179.108 177.584 -0.152 0.000 1.170 390 A CA 1.139 52.993 52.037 -0.305 0.000 0.636 390 A CB -1.148 17.742 19.000 -0.183 0.000 0.810 390 A HN 0.696 nan 8.150 nan 0.000 0.448 391 W N 0.967 122.138 121.300 -0.214 0.000 2.378 391 W HA -0.138 4.701 4.660 0.298 0.000 0.313 391 W C 1.844 178.305 176.519 -0.097 0.000 1.197 391 W CA 1.911 59.174 57.345 -0.138 0.000 1.304 391 W CB -0.287 29.115 29.460 -0.096 0.000 1.148 391 W HN 0.323 nan 8.180 nan 0.000 0.494 392 K N 0.049 120.515 120.400 0.111 0.000 2.063 392 K HA -0.192 4.307 4.320 0.299 0.000 0.208 392 K C 1.782 178.455 176.600 0.120 0.000 1.048 392 K CA 1.827 58.187 56.287 0.122 0.000 0.928 392 K CB -0.685 31.916 32.500 0.168 0.000 0.713 392 K HN 0.030 nan 8.250 nan 0.000 0.442 393 V N 1.068 120.926 119.914 -0.092 0.000 2.332 393 V HA -0.325 3.975 4.120 0.299 0.000 0.248 393 V C 2.405 178.517 176.094 0.030 0.000 1.055 393 V CA 1.636 63.936 62.300 -0.000 0.000 1.038 393 V CB -0.485 31.190 31.823 -0.246 0.000 0.651 393 V HN 0.440 nan 8.190 nan 0.000 0.450 394 C N -0.575 118.645 119.300 -0.133 0.000 2.432 394 C HA -0.017 4.622 4.460 0.299 0.000 0.280 394 C C 2.606 177.476 174.990 -0.199 0.000 1.353 394 C CA 0.479 59.382 59.018 -0.192 0.000 1.766 394 C CB -1.087 26.441 27.740 -0.354 0.000 1.924 394 C HN 0.522 nan 8.230 nan 0.000 0.509 395 L N 0.296 121.387 121.223 -0.219 0.000 2.027 395 L HA -0.138 4.382 4.340 0.299 0.000 0.206 395 L C 2.845 179.715 176.870 -0.001 0.000 1.074 395 L CA 1.506 56.263 54.840 -0.139 0.000 0.745 395 L CB -0.642 41.362 42.059 -0.091 0.000 0.898 395 L HN 0.295 nan 8.230 nan 0.000 0.433 396 R N -0.216 120.335 120.500 0.084 0.000 2.115 396 R HA -0.154 4.365 4.340 0.299 0.000 0.226 396 R C 2.268 178.618 176.300 0.083 0.000 1.100 396 R CA 0.900 57.057 56.100 0.095 0.000 0.980 396 R CB -0.054 30.331 30.300 0.142 0.000 0.875 396 R HN 0.136 nan 8.270 nan 0.000 0.445 397 L N 1.466 122.743 121.223 0.091 0.000 1.994 397 L HA -0.191 4.329 4.340 0.299 0.000 0.208 397 L C 2.557 179.476 176.870 0.081 0.000 1.071 397 L CA 1.883 56.767 54.840 0.074 0.000 0.745 397 L CB -0.826 41.271 42.059 0.063 0.000 0.892 397 L HN 0.172 nan 8.230 nan 0.000 0.431 398 R N -0.353 120.186 120.500 0.064 0.000 2.112 398 R HA -0.228 4.292 4.340 0.299 0.000 0.242 398 R C 1.817 178.253 176.300 0.226 0.000 1.137 398 R CA 2.226 58.410 56.100 0.140 0.000 0.944 398 R CB -0.589 29.722 30.300 0.017 0.000 0.857 398 R HN 0.396 nan 8.270 nan 0.000 0.435 399 D N 0.264 120.737 120.400 0.122 0.000 2.182 399 D HA -0.140 4.679 4.640 0.299 0.000 0.201 399 D C 0.863 177.192 176.300 0.047 0.000 0.986 399 D CA 1.319 55.370 54.000 0.085 0.000 0.847 399 D CB -0.411 40.416 40.800 0.046 0.000 0.942 399 D HN 0.504 nan 8.370 nan 0.000 0.467 400 N N -0.683 118.048 118.700 0.051 0.000 2.314 400 N HA 0.227 5.146 4.740 0.299 0.000 0.200 400 N C 0.683 176.218 175.510 0.041 0.000 1.135 400 N CA 0.237 53.303 53.050 0.027 0.000 0.835 400 N CB 0.850 39.349 38.487 0.019 0.000 0.989 400 N HN 0.117 nan 8.380 nan 0.000 0.478 401 G N 1.177 110.018 108.800 0.067 0.000 2.132 401 G HA2 -0.241 3.898 3.960 0.299 0.000 0.228 401 G HA3 -0.241 3.898 3.960 0.299 0.000 0.228 401 G C -0.383 174.677 174.900 0.266 0.000 1.000 401 G CA -0.238 44.899 45.100 0.061 0.000 0.693 401 G HN 0.306 nan 8.290 nan 0.000 0.515 402 L N 0.113 121.495 121.223 0.264 0.000 2.436 402 L HA 0.779 5.298 4.340 0.299 0.000 0.268 402 L C -0.431 176.539 176.870 0.168 0.000 0.974 402 L CA -1.153 53.812 54.840 0.209 0.000 0.826 402 L CB 1.436 43.477 42.059 -0.031 0.000 1.291 402 L HN 0.056 nan 8.230 nan 0.000 0.406 403 L N 5.497 126.823 121.223 0.172 0.000 2.265 403 L HA 0.838 5.357 4.340 0.299 0.000 0.289 403 L C -0.088 176.861 176.870 0.132 0.000 1.033 403 L CA -0.194 54.683 54.840 0.063 0.000 0.814 403 L CB 1.341 43.378 42.059 -0.036 0.000 1.203 403 L HN 0.778 nan 8.230 nan 0.000 0.423 404 A N 3.954 126.810 122.820 0.059 0.000 2.530 404 A HA 0.906 5.405 4.320 0.299 0.000 0.288 404 A C -1.332 176.187 177.584 -0.108 0.000 1.172 404 A CA -0.698 51.372 52.037 0.055 0.000 0.733 404 A CB 2.311 21.402 19.000 0.152 0.000 1.320 404 A HN 0.541 nan 8.150 nan 0.000 0.419 405 K N 0.109 120.423 120.400 -0.143 0.000 2.523 405 K HA 0.656 5.155 4.320 0.299 0.000 0.257 405 K C -3.154 173.345 176.600 -0.169 0.000 0.932 405 K CA -1.574 54.599 56.287 -0.191 0.000 0.812 405 K CB 2.239 34.651 32.500 -0.148 0.000 1.326 405 K HN 0.397 nan 8.250 nan 0.000 0.433 406 P HA 0.092 nan 4.420 nan 0.000 0.275 406 P C -0.004 177.249 177.300 -0.077 0.000 1.228 406 P CA -0.408 62.641 63.100 -0.084 0.000 0.786 406 P CB 1.069 32.775 31.700 0.010 0.000 0.927 407 T N -1.797 112.704 114.554 -0.088 0.000 3.031 407 T HA 0.083 4.613 4.350 0.299 0.000 0.254 407 T C 0.295 174.749 174.700 -0.411 0.000 1.060 407 T CA 0.877 62.868 62.100 -0.182 0.000 1.135 407 T CB -0.472 68.352 68.868 -0.074 0.000 0.896 407 T HN 0.443 nan 8.240 nan 0.000 0.472 408 H N -1.667 117.370 119.070 -0.055 0.000 2.960 408 H HA 0.619 5.355 4.556 0.300 0.000 0.338 408 H C 1.330 176.627 175.328 -0.053 0.000 1.261 408 H CA -0.527 55.492 56.048 -0.047 0.000 1.136 408 H CB 0.822 30.551 29.762 -0.055 0.000 1.875 408 H HN 0.014 nan 8.280 nan 0.000 0.550 409 G N -0.293 108.557 108.800 0.083 0.000 2.479 409 G HA2 -0.222 3.917 3.960 0.299 0.000 0.220 409 G HA3 -0.222 3.917 3.960 0.299 0.000 0.220 409 G C 0.388 175.248 174.900 -0.067 0.000 1.115 409 G CA 1.373 46.472 45.100 -0.002 0.000 0.757 409 G HN 0.771 nan 8.290 nan 0.000 0.560 410 D N -1.034 119.339 120.400 -0.046 0.000 2.513 410 D HA 0.175 4.994 4.640 0.299 0.000 0.222 410 D C 0.350 176.590 176.300 -0.100 0.000 1.210 410 D CA -0.405 53.530 54.000 -0.108 0.000 0.825 410 D CB -0.029 40.723 40.800 -0.079 0.000 1.037 410 D HN 0.286 nan 8.370 nan 0.000 0.506 411 I N 1.041 121.578 120.570 -0.056 0.000 2.447 411 I HA 0.378 4.727 4.170 0.299 0.000 0.287 411 I C -0.636 175.414 176.117 -0.112 0.000 1.023 411 I CA -0.869 60.396 61.300 -0.058 0.000 1.083 411 I CB 2.309 40.324 38.000 0.024 0.000 1.245 411 I HN -0.246 nan 8.210 nan 0.000 0.434 412 I N 5.787 126.229 120.570 -0.213 0.000 2.404 412 I HA 0.445 4.794 4.170 0.299 0.000 0.293 412 I C 0.035 175.851 176.117 -0.502 0.000 0.992 412 I CA -0.625 60.454 61.300 -0.368 0.000 1.149 412 I CB 1.770 39.480 38.000 -0.484 0.000 1.315 412 I HN 0.534 nan 8.210 nan 0.000 0.446 413 R N 5.395 125.645 120.500 -0.417 0.000 2.349 413 R HA 0.553 5.072 4.340 0.299 0.000 0.299 413 R C -1.728 174.340 176.300 -0.386 0.000 1.027 413 R CA -0.276 55.635 56.100 -0.314 0.000 0.958 413 R CB 0.795 31.010 30.300 -0.142 0.000 1.047 413 R HN 0.339 nan 8.270 nan 0.000 0.468 414 F N 2.493 122.486 119.950 0.072 0.000 2.477 414 F HA 0.566 5.272 4.527 0.298 0.000 0.335 414 F C -0.119 175.681 175.800 0.001 0.000 1.130 414 F CA -0.851 57.229 58.000 0.134 0.000 0.948 414 F CB 2.436 41.581 39.000 0.242 0.000 1.154 414 F HN 0.650 nan 8.300 nan 0.000 0.439 415 A N 4.984 127.868 122.820 0.106 0.000 3.158 415 A HA 0.534 5.033 4.320 0.299 0.000 0.302 415 A C -3.017 174.452 177.584 -0.192 0.000 1.162 415 A CA -1.247 50.756 52.037 -0.055 0.000 0.824 415 A CB 0.257 19.252 19.000 -0.008 0.000 1.322 415 A HN 0.286 nan 8.150 nan 0.000 0.510 416 P HA 0.368 nan 4.420 nan 0.000 0.274 416 P C -2.835 174.314 177.300 -0.250 0.000 1.237 416 P CA -1.395 61.394 63.100 -0.518 0.000 0.793 416 P CB 0.010 31.075 31.700 -1.058 0.000 0.977 417 P HA 0.086 nan 4.420 nan 0.000 0.266 417 P C 1.037 178.283 177.300 -0.091 0.000 1.195 417 P CA 0.287 63.328 63.100 -0.098 0.000 0.768 417 P CB 0.186 31.849 31.700 -0.062 0.000 0.838 418 L N 2.429 123.612 121.223 -0.067 0.000 2.549 418 L HA -0.090 4.429 4.340 0.299 0.000 0.229 418 L C 1.799 178.646 176.870 -0.037 0.000 1.158 418 L CA 0.755 55.559 54.840 -0.060 0.000 0.842 418 L CB -0.694 41.330 42.059 -0.059 0.000 0.952 418 L HN 0.306 nan 8.230 nan 0.000 0.452 419 V N -2.893 117.012 119.914 -0.015 0.000 3.306 419 V HA 0.038 4.337 4.120 0.299 0.000 0.264 419 V C 1.288 177.388 176.094 0.010 0.000 1.149 419 V CA -0.178 62.132 62.300 0.017 0.000 1.143 419 V CB -0.550 31.310 31.823 0.061 0.000 0.767 419 V HN 0.217 nan 8.190 nan 0.000 0.476 420 I N 2.020 122.580 120.570 -0.016 0.000 2.775 420 I HA 0.068 4.417 4.170 0.299 0.000 0.290 420 I C 0.750 176.871 176.117 0.006 0.000 1.203 420 I CA 0.546 61.840 61.300 -0.010 0.000 1.433 420 I CB 0.291 38.264 38.000 -0.044 0.000 1.354 420 I HN 0.300 nan 8.210 nan 0.000 0.579 421 K N 5.718 126.138 120.400 0.032 0.000 2.177 421 K HA 0.179 4.678 4.320 0.299 0.000 0.238 421 K C 0.647 177.266 176.600 0.033 0.000 1.015 421 K CA -0.611 55.696 56.287 0.034 0.000 0.922 421 K CB 1.098 33.628 32.500 0.050 0.000 1.127 421 K HN 0.624 nan 8.250 nan 0.000 0.469 422 E N 1.232 121.447 120.200 0.026 0.000 2.072 422 E HA -0.224 4.305 4.350 0.299 0.000 0.191 422 E C 1.000 177.613 176.600 0.022 0.000 0.985 422 E CA 2.054 58.465 56.400 0.018 0.000 0.801 422 E CB 0.062 29.770 29.700 0.013 0.000 0.750 422 E HN 0.647 nan 8.360 nan 0.000 0.452 423 D N 0.531 120.954 120.400 0.038 0.000 2.104 423 D HA -0.236 4.583 4.640 0.299 0.000 0.194 423 D C 1.631 177.968 176.300 0.062 0.000 0.994 423 D CA 1.511 55.538 54.000 0.046 0.000 0.830 423 D CB -0.601 40.234 40.800 0.060 0.000 0.959 423 D HN 0.346 nan 8.370 nan 0.000 0.452 424 E N -0.237 120.026 120.200 0.105 0.000 2.058 424 E HA -0.157 4.372 4.350 0.299 0.000 0.194 424 E C 2.085 178.689 176.600 0.005 0.000 0.997 424 E CA 0.841 57.344 56.400 0.171 0.000 0.801 424 E CB -0.272 29.568 29.700 0.233 0.000 0.746 424 E HN 0.209 nan 8.360 nan 0.000 0.450 425 L N 1.164 122.393 121.223 0.010 0.000 2.042 425 L HA -0.209 4.310 4.340 0.299 0.000 0.210 425 L C 2.179 179.003 176.870 -0.076 0.000 1.076 425 L CA 1.748 56.583 54.840 -0.009 0.000 0.749 425 L CB -0.081 41.981 42.059 0.005 0.000 0.893 425 L HN -0.036 nan 8.230 nan 0.000 0.432 426 R N -0.849 119.615 120.500 -0.061 0.000 2.115 426 R HA -0.153 4.367 4.340 0.299 0.000 0.230 426 R C 2.231 178.458 176.300 -0.121 0.000 1.111 426 R CA 1.336 57.391 56.100 -0.075 0.000 0.976 426 R CB -0.326 29.953 30.300 -0.035 0.000 0.870 426 R HN 0.532 nan 8.270 nan 0.000 0.445 427 E N 0.555 120.675 120.200 -0.133 0.000 2.047 427 E HA -0.147 4.382 4.350 0.299 0.000 0.191 427 E C 1.740 178.108 176.600 -0.387 0.000 0.987 427 E CA 1.377 57.673 56.400 -0.173 0.000 0.799 427 E CB 0.169 29.845 29.700 -0.040 0.000 0.752 427 E HN 0.180 nan 8.360 nan 0.000 0.449 428 S N 0.905 116.195 115.700 -0.683 0.000 2.365 428 S HA -0.207 4.442 4.470 0.299 0.000 0.225 428 S C 1.992 176.245 174.600 -0.578 0.000 1.039 428 S CA 1.327 59.008 58.200 -0.865 0.000 1.033 428 S CB -0.341 62.340 63.200 -0.864 0.000 0.887 428 S HN 0.293 nan 8.310 nan 0.000 0.447 429 I N 1.608 121.950 120.570 -0.380 0.000 2.208 429 I HA -0.188 4.161 4.170 0.299 0.000 0.245 429 I C 2.540 178.528 176.117 -0.214 0.000 1.097 429 I CA 1.223 62.355 61.300 -0.279 0.000 1.363 429 I CB -0.321 37.580 38.000 -0.166 0.000 1.051 429 I HN 0.247 nan 8.210 nan 0.000 0.413 430 E N 0.518 120.611 120.200 -0.179 0.000 2.208 430 E HA -0.114 4.416 4.350 0.299 0.000 0.193 430 E C 2.274 178.804 176.600 -0.117 0.000 0.988 430 E CA 0.978 57.308 56.400 -0.117 0.000 0.828 430 E CB -0.035 29.616 29.700 -0.081 0.000 0.763 430 E HN 0.564 nan 8.360 nan 0.000 0.478 431 I N 0.844 121.311 120.570 -0.171 0.000 2.226 431 I HA -0.257 4.093 4.170 0.299 0.000 0.245 431 I C 2.370 178.413 176.117 -0.123 0.000 1.100 431 I CA 0.945 62.163 61.300 -0.138 0.000 1.374 431 I CB -0.202 37.696 38.000 -0.169 0.000 1.057 431 I HN 0.028 nan 8.210 nan 0.000 0.413 432 I N 0.665 121.115 120.570 -0.200 0.000 2.179 432 I HA -0.284 4.066 4.170 0.299 0.000 0.242 432 I C 2.249 178.345 176.117 -0.035 0.000 1.088 432 I CA 1.204 62.420 61.300 -0.140 0.000 1.357 432 I CB -0.560 37.263 38.000 -0.295 0.000 1.051 432 I HN 0.284 nan 8.210 nan 0.000 0.409 433 N N 1.234 119.901 118.700 -0.056 0.000 2.025 433 N HA -0.250 4.669 4.740 0.299 0.000 0.194 433 N C 1.782 177.302 175.510 0.018 0.000 1.044 433 N CA 1.366 54.410 53.050 -0.010 0.000 0.851 433 N CB -0.520 37.950 38.487 -0.030 0.000 1.036 433 N HN 0.324 nan 8.380 nan 0.000 0.422 434 K N 0.389 120.786 120.400 -0.005 0.000 2.089 434 K HA -0.154 4.345 4.320 0.299 0.000 0.210 434 K C 1.613 178.233 176.600 0.033 0.000 1.048 434 K CA 1.766 58.054 56.287 0.002 0.000 0.926 434 K CB -0.144 32.346 32.500 -0.017 0.000 0.714 434 K HN 0.177 nan 8.250 nan 0.000 0.448 435 T N 1.917 116.510 114.554 0.065 0.000 2.698 435 T HA -0.067 4.462 4.350 0.299 0.000 0.260 435 T C 1.907 176.789 174.700 0.303 0.000 1.044 435 T CA 1.193 63.380 62.100 0.145 0.000 1.149 435 T CB -0.093 68.874 68.868 0.167 0.000 0.864 435 T HN 0.123 nan 8.240 nan 0.000 0.419 436 I N 1.369 122.110 120.570 0.285 0.000 2.208 436 I HA -0.077 4.273 4.170 0.299 0.000 0.245 436 I C 1.781 178.073 176.117 0.290 0.000 1.097 436 I CA 1.461 62.973 61.300 0.353 0.000 1.363 436 I CB -1.056 37.084 38.000 0.232 0.000 1.051 436 I HN 0.269 nan 8.210 nan 0.000 0.413 437 L N 0.787 122.105 121.223 0.159 0.000 2.715 437 L HA 0.038 4.557 4.340 0.299 0.000 0.238 437 L C 1.751 178.653 176.870 0.053 0.000 1.212 437 L CA 0.094 54.985 54.840 0.085 0.000 1.017 437 L CB -0.507 41.577 42.059 0.042 0.000 1.269 437 L HN 0.226 nan 8.230 nan 0.000 0.452 438 S N -1.939 113.802 115.700 0.069 0.000 2.540 438 S HA 0.232 4.881 4.470 0.299 0.000 0.222 438 S C 0.482 174.981 174.600 -0.167 0.000 1.008 438 S CA -0.480 57.675 58.200 -0.075 0.000 0.939 438 S CB 0.061 63.166 63.200 -0.158 0.000 0.865 438 S HN 0.125 nan 8.310 nan 0.000 0.499 439 F N 0.000 119.922 119.950 -0.047 0.000 2.286 439 F HA 0.000 4.706 4.527 0.298 0.000 0.279 439 F CA 0.000 57.927 58.000 -0.121 0.000 1.383 439 F CB 0.000 38.856 39.000 -0.240 0.000 1.145 439 F HN 0.000 nan 8.300 nan 0.000 0.574