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 2wei_1_A DATA FIRST_RESID -8 DATA SEQUENCE SGRENLYFQX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXGT FAERYNIVCM LGKGSFGEVL DATA SEQUENCE KCKDRITQQE YAVKVINKAS AKNKDTSTIL REVELLKKLD HPNIMKLFEI DATA SEQUENCE LEDSSSFYIV GELYTGGELF DEIIKRKRFS EHDAARIIKQ VFSGITYMHK DATA SEQUENCE HNIVHRDLKP ENILLESKEK DCDIKIIDFG LSTCFQQNTK MKDRIGTAYY DATA SEQUENCE IAPEVLRGTY DEKCDVWSAG VILYILLSGT PPFYGKNEYD ILKRVETGKY DATA SEQUENCE AFDLPQWRTI SDDAKDLIRK MLTFHPSLRI TATQCLEHPW IQKYSSE 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.628 174.600 0.047 0.000 1.055 -8 S CA 0.000 58.229 58.200 0.048 0.000 1.107 -8 S CB 0.000 63.224 63.200 0.039 0.000 0.593 -7 G N 0.695 109.516 108.800 0.035 0.000 2.692 -7 G HA2 -0.021 3.925 3.960 -0.024 0.000 0.686 -7 G HA3 -0.021 3.925 3.960 -0.024 0.000 0.686 -7 G C 0.039 174.953 174.900 0.024 0.000 1.243 -7 G CA 0.195 45.312 45.100 0.030 0.000 0.782 -7 G HN 1.053 nan 8.290 nan 0.000 0.625 -6 R N 0.328 120.831 120.500 0.006 0.000 2.080 -6 R HA -0.101 4.225 4.340 -0.024 0.000 0.236 -6 R C 2.410 178.693 176.300 -0.029 0.000 1.137 -6 R CA 2.329 58.421 56.100 -0.014 0.000 0.943 -6 R CB -0.322 29.956 30.300 -0.037 0.000 0.846 -6 R HN 0.775 nan 8.270 nan 0.000 0.431 -5 E N 0.078 120.254 120.200 -0.040 0.000 2.038 -5 E HA -0.242 4.093 4.350 -0.024 0.000 0.195 -5 E C 1.900 178.477 176.600 -0.038 0.000 1.000 -5 E CA 1.216 57.552 56.400 -0.106 0.000 0.803 -5 E CB -0.360 29.352 29.700 0.020 0.000 0.750 -5 E HN 0.440 nan 8.360 nan 0.000 0.448 -4 N N 1.139 119.907 118.700 0.113 0.000 2.120 -4 N HA -0.170 4.556 4.740 -0.024 0.000 0.188 -4 N C 2.075 177.661 175.510 0.127 0.000 1.024 -4 N CA 0.730 53.894 53.050 0.190 0.000 0.852 -4 N CB -0.060 38.515 38.487 0.146 0.000 1.003 -4 N HN 0.071 nan 8.380 nan 0.000 0.424 -3 L N 0.835 122.099 121.223 0.069 0.000 2.083 -3 L HA -0.158 4.168 4.340 -0.024 0.000 0.209 -3 L C 2.244 179.126 176.870 0.020 0.000 1.083 -3 L CA 1.551 56.419 54.840 0.047 0.000 0.752 -3 L CB -1.249 40.830 42.059 0.033 0.000 0.899 -3 L HN 0.235 nan 8.230 nan 0.000 0.433 -2 Y N -0.557 119.661 120.300 -0.136 0.000 2.163 -2 Y HA -0.237 4.299 4.550 -0.023 0.000 0.288 -2 Y C 2.060 177.885 175.900 -0.125 0.000 1.136 -2 Y CA 1.766 59.741 58.100 -0.208 0.000 1.147 -2 Y CB -0.668 37.556 38.460 -0.393 0.000 0.987 -2 Y HN 0.203 nan 8.280 nan 0.000 0.509 -1 F N 0.677 120.589 119.950 -0.063 0.000 2.546 -1 F HA -0.098 4.414 4.527 -0.024 0.000 0.298 -1 F C 1.638 177.374 175.800 -0.105 0.000 1.120 -1 F CA 0.144 58.070 58.000 -0.124 0.000 1.456 -1 F CB -0.316 38.701 39.000 0.029 0.000 1.088 -1 F HN 0.126 nan 8.300 nan 0.000 0.572 71 T N -0.585 113.960 114.554 -0.014 0.000 3.014 71 T HA 0.058 4.394 4.350 -0.024 0.000 0.263 71 T C 1.972 176.679 174.700 0.011 0.000 1.078 71 T CA 1.900 63.997 62.100 -0.005 0.000 1.135 71 T CB -0.382 68.507 68.868 0.034 0.000 0.895 71 T HN 0.382 nan 8.240 nan 0.000 0.480 72 F N 2.150 122.035 119.950 -0.108 0.000 2.102 72 F HA 0.074 4.587 4.527 -0.024 0.000 0.298 72 F C 2.359 178.114 175.800 -0.076 0.000 1.105 72 F CA 1.371 59.294 58.000 -0.129 0.000 1.239 72 F CB -0.756 37.870 39.000 -0.622 0.000 0.991 72 F HN 0.208 nan 8.300 nan 0.000 0.474 73 A N -0.395 122.309 122.820 -0.193 0.000 1.969 73 A HA -0.184 4.122 4.320 -0.024 0.000 0.218 73 A C 2.198 179.664 177.584 -0.197 0.000 1.169 73 A CA 1.578 53.496 52.037 -0.198 0.000 0.635 73 A CB -0.941 18.030 19.000 -0.048 0.000 0.810 73 A HN 0.587 nan 8.150 nan 0.000 0.445 74 E N -0.391 119.713 120.200 -0.160 0.000 2.051 74 E HA -0.175 4.161 4.350 -0.024 0.000 0.192 74 E C 2.247 178.719 176.600 -0.213 0.000 0.991 74 E CA 1.019 57.333 56.400 -0.144 0.000 0.799 74 E CB -0.064 29.573 29.700 -0.105 0.000 0.748 74 E HN 0.499 nan 8.360 nan 0.000 0.449 75 R N -1.150 119.174 120.500 -0.294 0.000 2.127 75 R HA 0.045 4.370 4.340 -0.024 0.000 0.217 75 R C 0.039 175.905 176.300 -0.723 0.000 1.074 75 R CA 0.555 56.359 56.100 -0.494 0.000 0.991 75 R CB 0.327 30.290 30.300 -0.562 0.000 0.895 75 R HN 0.166 nan 8.270 nan 0.000 0.450 76 Y N -0.501 119.502 120.300 -0.495 0.000 2.462 76 Y HA 0.287 4.823 4.550 -0.023 0.000 0.346 76 Y C -0.331 175.316 175.900 -0.421 0.000 0.976 76 Y CA -1.297 56.502 58.100 -0.502 0.000 1.044 76 Y CB 1.524 39.493 38.460 -0.817 0.000 1.230 76 Y HN -0.174 nan 8.280 nan 0.000 0.455 77 N N 1.849 120.524 118.700 -0.041 0.000 2.400 77 N HA 0.373 5.099 4.740 -0.024 0.000 0.288 77 N C -1.298 174.255 175.510 0.073 0.000 1.024 77 N CA -0.468 52.577 53.050 -0.008 0.000 0.894 77 N CB 0.754 39.240 38.487 -0.001 0.000 1.173 77 N HN 0.436 nan 8.380 nan 0.000 0.487 78 I N 4.360 124.990 120.570 0.100 0.000 2.517 78 I HA 0.002 4.158 4.170 -0.024 0.000 0.285 78 I C 1.262 177.435 176.117 0.093 0.000 1.106 78 I CA 0.126 61.509 61.300 0.138 0.000 1.402 78 I CB 0.420 38.516 38.000 0.160 0.000 1.399 78 I HN 0.446 nan 8.210 nan 0.000 0.535 79 V N 6.071 126.039 119.914 0.090 0.000 2.426 79 V HA -0.013 4.093 4.120 -0.024 0.000 0.242 79 V C 0.680 176.809 176.094 0.059 0.000 1.036 79 V CA 1.010 63.348 62.300 0.064 0.000 1.044 79 V CB 0.176 32.033 31.823 0.056 0.000 0.688 79 V HN 0.985 nan 8.190 nan 0.000 0.462 80 C N -1.537 117.803 119.300 0.065 0.000 3.292 80 C HA 0.592 5.038 4.460 -0.024 0.000 0.338 80 C C -0.595 174.431 174.990 0.060 0.000 1.323 80 C CA -1.562 57.490 59.018 0.056 0.000 1.232 80 C CB 0.849 28.616 27.740 0.044 0.000 1.517 80 C HN 0.309 nan 8.230 nan 0.000 0.470 81 M N 1.886 121.517 119.600 0.051 0.000 2.233 81 M HA 0.346 4.812 4.480 -0.024 0.000 0.350 81 M C 0.232 176.557 176.300 0.041 0.000 1.176 81 M CA -0.047 55.281 55.300 0.046 0.000 1.150 81 M CB 0.558 33.182 32.600 0.039 0.000 1.530 81 M HN 0.710 nan 8.290 nan 0.000 0.459 82 L N 1.239 122.486 121.223 0.039 0.000 2.575 82 L HA 0.467 4.793 4.340 -0.024 0.000 0.228 82 L C 0.839 177.729 176.870 0.033 0.000 1.075 82 L CA -0.041 54.822 54.840 0.038 0.000 0.867 82 L CB 0.543 42.627 42.059 0.042 0.000 1.097 82 L HN 1.049 nan 8.230 nan 0.000 0.485 83 G N 0.509 109.325 108.800 0.026 0.000 2.339 83 G HA2 -0.053 3.892 3.960 -0.024 0.000 0.381 83 G HA3 -0.053 3.892 3.960 -0.024 0.000 0.381 83 G C -1.530 173.375 174.900 0.009 0.000 1.400 83 G CA -0.902 44.210 45.100 0.020 0.000 1.002 83 G HN -0.100 nan 8.290 nan 0.000 0.633 84 K N 0.226 120.627 120.400 0.001 0.000 2.297 84 K HA 0.573 4.879 4.320 -0.024 0.000 0.286 84 K C 0.849 177.434 176.600 -0.025 0.000 1.053 84 K CA 0.352 56.631 56.287 -0.013 0.000 0.940 84 K CB 0.493 32.985 32.500 -0.015 0.000 1.019 84 K HN 0.935 nan 8.250 nan 0.000 0.475 85 G N 1.718 110.495 108.800 -0.039 0.000 2.601 85 G HA2 0.217 4.163 3.960 -0.024 0.000 0.317 85 G HA3 0.217 4.163 3.960 -0.024 0.000 0.317 85 G C -0.891 173.930 174.900 -0.132 0.000 1.246 85 G CA -0.780 44.281 45.100 -0.065 0.000 1.012 85 G HN 0.621 nan 8.290 nan 0.000 0.494 86 S N -0.642 114.910 115.700 -0.247 0.000 2.552 86 S HA 0.207 4.663 4.470 -0.024 0.000 0.289 86 S C 0.408 174.738 174.600 -0.450 0.000 1.304 86 S CA 0.586 58.466 58.200 -0.532 0.000 1.063 86 S CB -0.299 62.350 63.200 -0.917 0.000 0.848 86 S HN 0.684 nan 8.310 nan 0.000 0.499 87 F N -0.867 119.056 119.950 -0.045 0.000 2.498 87 F HA -0.265 4.249 4.527 -0.022 0.000 0.563 87 F C 0.930 176.646 175.800 -0.140 0.000 0.514 87 F CA 0.622 58.566 58.000 -0.092 0.000 1.189 87 F CB -1.487 37.415 39.000 -0.164 0.000 1.924 87 F HN 0.876 nan 8.300 nan 0.000 0.261 88 G N -0.258 108.554 108.800 0.020 0.000 2.349 88 G HA2 0.490 4.435 3.960 -0.024 0.000 0.294 88 G HA3 0.490 4.435 3.960 -0.024 0.000 0.294 88 G C -1.785 173.088 174.900 -0.046 0.000 1.380 88 G CA -0.897 44.179 45.100 -0.041 0.000 0.811 88 G HN -0.061 nan 8.290 nan 0.000 0.519 89 E N -0.324 119.844 120.200 -0.054 0.000 2.301 89 E HA 0.502 4.838 4.350 -0.024 0.000 0.275 89 E C -0.340 176.240 176.600 -0.033 0.000 1.030 89 E CA -0.383 55.997 56.400 -0.034 0.000 0.852 89 E CB 2.240 31.926 29.700 -0.023 0.000 1.060 89 E HN 0.267 nan 8.360 nan 0.000 0.401 90 V N 4.243 124.151 119.914 -0.010 0.000 2.483 90 V HA 0.452 4.558 4.120 -0.024 0.000 0.295 90 V C 0.116 176.225 176.094 0.025 0.000 1.035 90 V CA -0.639 61.662 62.300 0.003 0.000 0.896 90 V CB 1.150 32.980 31.823 0.012 0.000 0.986 90 V HN 0.433 nan 8.190 nan 0.000 0.447 91 L N 3.270 124.518 121.223 0.041 0.000 2.371 91 L HA 0.632 4.958 4.340 -0.024 0.000 0.262 91 L C -0.353 176.566 176.870 0.081 0.000 1.006 91 L CA -0.863 54.018 54.840 0.068 0.000 0.818 91 L CB 2.138 44.256 42.059 0.098 0.000 1.354 91 L HN 0.499 nan 8.230 nan 0.000 0.415 92 K N 1.458 121.908 120.400 0.083 0.000 2.258 92 K HA 0.560 4.866 4.320 -0.024 0.000 0.284 92 K C -0.779 175.895 176.600 0.124 0.000 1.051 92 K CA -0.469 55.871 56.287 0.088 0.000 0.923 92 K CB 0.883 33.420 32.500 0.061 0.000 1.046 92 K HN 0.805 nan 8.250 nan 0.000 0.474 93 C N 0.715 120.113 119.300 0.163 0.000 2.913 93 C HA 0.976 5.422 4.460 -0.024 0.000 0.322 93 C C -0.643 174.490 174.990 0.239 0.000 1.292 93 C CA -1.005 58.138 59.018 0.208 0.000 1.649 93 C CB 0.763 28.663 27.740 0.268 0.000 2.139 93 C HN 0.856 nan 8.230 nan 0.000 0.475 94 K N 0.241 120.786 120.400 0.242 0.000 2.378 94 K HA 0.623 4.929 4.320 -0.024 0.000 0.252 94 K C -0.734 176.027 176.600 0.269 0.000 0.931 94 K CA -0.195 56.228 56.287 0.226 0.000 0.794 94 K CB 1.076 33.631 32.500 0.091 0.000 1.181 94 K HN 0.988 nan 8.250 nan 0.000 0.425 95 D N 1.750 122.318 120.400 0.279 0.000 2.401 95 D HA 0.051 4.677 4.640 -0.024 0.000 0.254 95 D C 0.681 176.920 176.300 -0.102 0.000 1.192 95 D CA 0.075 54.041 54.000 -0.056 0.000 0.885 95 D CB 0.767 41.582 40.800 0.026 0.000 1.147 95 D HN 0.566 nan 8.370 nan 0.000 0.478 96 R N 3.228 123.608 120.500 -0.200 0.000 2.081 96 R HA -0.107 4.219 4.340 -0.024 0.000 0.235 96 R C 2.140 178.379 176.300 -0.101 0.000 1.131 96 R CA 1.069 57.093 56.100 -0.128 0.000 0.960 96 R CB 0.025 30.236 30.300 -0.149 0.000 0.856 96 R HN 0.590 nan 8.270 nan 0.000 0.436 97 I N 0.160 120.655 120.570 -0.126 0.000 2.202 97 I HA -0.231 3.925 4.170 -0.024 0.000 0.242 97 I C 2.495 178.576 176.117 -0.061 0.000 1.091 97 I CA 1.750 62.996 61.300 -0.090 0.000 1.368 97 I CB -0.367 37.572 38.000 -0.101 0.000 1.058 97 I HN 0.323 nan 8.210 nan 0.000 0.410 98 T N -3.283 111.239 114.554 -0.053 0.000 3.037 98 T HA 0.032 4.367 4.350 -0.024 0.000 0.251 98 T C 1.101 175.791 174.700 -0.016 0.000 1.079 98 T CA -0.061 62.024 62.100 -0.026 0.000 1.067 98 T CB 0.343 69.207 68.868 -0.006 0.000 0.948 98 T HN 0.290 nan 8.240 nan 0.000 0.496 99 Q N -0.902 118.891 119.800 -0.013 0.000 2.362 99 Q HA -0.190 4.136 4.340 -0.024 0.000 0.220 99 Q C 0.458 176.449 176.000 -0.015 0.000 0.713 99 Q CA 1.516 57.314 55.803 -0.009 0.000 1.345 99 Q CB -2.562 26.165 28.738 -0.018 0.000 1.570 99 Q HN 1.007 nan 8.270 nan 0.000 0.701 100 Q N 1.095 120.888 119.800 -0.011 0.000 2.352 100 Q HA 0.379 4.705 4.340 -0.024 0.000 0.260 100 Q C 0.077 175.948 176.000 -0.216 0.000 0.976 100 Q CA 0.453 56.179 55.803 -0.128 0.000 0.881 100 Q CB 0.270 28.924 28.738 -0.139 0.000 1.235 100 Q HN 0.328 nan 8.270 nan 0.000 0.419 101 E N 0.215 120.192 120.200 -0.371 0.000 2.242 101 E HA 0.648 4.983 4.350 -0.024 0.000 0.275 101 E C -1.181 175.049 176.600 -0.617 0.000 1.002 101 E CA -0.347 55.883 56.400 -0.283 0.000 0.841 101 E CB 1.168 30.789 29.700 -0.131 0.000 1.109 101 E HN 0.708 nan 8.360 nan 0.000 0.394 102 Y N -0.466 119.881 120.300 0.079 0.000 2.644 102 Y HA 0.533 5.069 4.550 -0.023 0.000 0.338 102 Y C -0.284 175.637 175.900 0.035 0.000 1.119 102 Y CA -1.152 56.992 58.100 0.074 0.000 1.060 102 Y CB 1.539 40.071 38.460 0.121 0.000 1.294 102 Y HN 0.544 nan 8.280 nan 0.000 0.472 103 A N 0.941 123.865 122.820 0.174 0.000 2.301 103 A HA 0.683 4.989 4.320 -0.024 0.000 0.312 103 A C -1.308 176.324 177.584 0.081 0.000 1.182 103 A CA -0.655 51.431 52.037 0.082 0.000 0.826 103 A CB 0.948 19.946 19.000 -0.003 0.000 1.134 103 A HN 0.591 nan 8.150 nan 0.000 0.501 104 V N 2.854 122.802 119.914 0.057 0.000 2.531 104 V HA 0.555 4.661 4.120 -0.024 0.000 0.301 104 V C -0.360 175.716 176.094 -0.030 0.000 1.034 104 V CA -0.747 61.556 62.300 0.004 0.000 0.865 104 V CB 1.598 33.429 31.823 0.013 0.000 0.995 104 V HN 0.940 nan 8.190 nan 0.000 0.424 105 K N 5.231 125.591 120.400 -0.067 0.000 2.213 105 K HA 0.670 4.976 4.320 -0.024 0.000 0.270 105 K C -1.349 175.136 176.600 -0.191 0.000 1.002 105 K CA -0.540 55.688 56.287 -0.098 0.000 0.868 105 K CB 1.656 34.109 32.500 -0.080 0.000 1.093 105 K HN 0.581 nan 8.250 nan 0.000 0.454 106 V N 6.830 126.614 119.914 -0.217 0.000 2.347 106 V HA 0.372 4.478 4.120 -0.024 0.000 0.280 106 V C -0.238 175.671 176.094 -0.308 0.000 1.021 106 V CA -0.656 61.421 62.300 -0.372 0.000 0.847 106 V CB 0.890 32.529 31.823 -0.307 0.000 0.990 106 V HN 0.679 nan 8.190 nan 0.000 0.444 107 I N 4.555 124.914 120.570 -0.352 0.000 2.389 107 I HA 0.344 4.500 4.170 -0.024 0.000 0.288 107 I C 0.363 176.376 176.117 -0.173 0.000 0.999 107 I CA -0.401 60.737 61.300 -0.270 0.000 1.129 107 I CB 1.485 39.180 38.000 -0.508 0.000 1.288 107 I HN 0.525 nan 8.210 nan 0.000 0.444 108 N N 5.935 124.567 118.700 -0.113 0.000 2.454 108 N HA -0.005 4.720 4.740 -0.024 0.000 0.260 108 N C 0.845 176.355 175.510 0.000 0.000 1.218 108 N CA 0.485 53.488 53.050 -0.078 0.000 0.904 108 N CB 1.062 39.523 38.487 -0.044 0.000 1.065 108 N HN 0.587 nan 8.380 nan 0.000 0.462 109 K N 2.623 122.987 120.400 -0.060 0.000 2.209 109 K HA -0.114 4.192 4.320 -0.024 0.000 0.204 109 K C 1.591 178.237 176.600 0.077 0.000 1.048 109 K CA 1.131 57.415 56.287 -0.006 0.000 0.940 109 K CB -0.023 32.357 32.500 -0.201 0.000 0.729 109 K HN 0.627 nan 8.250 nan 0.000 0.451 110 A N 0.790 123.630 122.820 0.033 0.000 2.125 110 A HA -0.105 4.201 4.320 -0.024 0.000 0.219 110 A C 1.899 179.528 177.584 0.075 0.000 1.156 110 A CA 1.470 53.532 52.037 0.042 0.000 0.671 110 A CB -0.178 18.833 19.000 0.018 0.000 0.794 110 A HN 0.130 nan 8.150 nan 0.000 0.459 111 S N -0.336 115.432 115.700 0.113 0.000 2.593 111 S HA 0.399 4.855 4.470 -0.024 0.000 0.217 111 S C 0.963 175.696 174.600 0.222 0.000 0.966 111 S CA 0.212 58.502 58.200 0.150 0.000 0.914 111 S CB -0.252 63.036 63.200 0.146 0.000 0.776 111 S HN 0.727 nan 8.310 nan 0.000 0.523 112 A N 1.832 124.801 122.820 0.248 0.000 2.520 112 A HA 0.211 4.517 4.320 -0.024 0.000 0.245 112 A C 1.088 178.674 177.584 0.003 0.000 1.072 112 A CA -0.014 52.107 52.037 0.140 0.000 0.761 112 A CB 0.261 19.377 19.000 0.193 0.000 1.004 112 A HN 0.343 nan 8.150 nan 0.000 0.499 113 K N 1.174 121.500 120.400 -0.122 0.000 2.228 113 K HA -0.029 4.277 4.320 -0.024 0.000 0.202 113 K C 0.491 177.038 176.600 -0.090 0.000 1.051 113 K CA 0.503 56.731 56.287 -0.097 0.000 0.960 113 K CB 0.102 32.521 32.500 -0.135 0.000 0.743 113 K HN 0.712 nan 8.250 nan 0.000 0.458 114 N N 1.400 120.023 118.700 -0.128 0.000 2.419 114 N HA 0.018 4.744 4.740 -0.024 0.000 0.277 114 N C 0.252 175.737 175.510 -0.042 0.000 1.006 114 N CA -0.062 52.933 53.050 -0.092 0.000 0.923 114 N CB 1.341 39.749 38.487 -0.131 0.000 1.140 114 N HN 0.060 nan 8.380 nan 0.000 0.488 115 K N 1.033 121.421 120.400 -0.019 0.000 2.432 115 K HA -0.011 4.295 4.320 -0.024 0.000 0.196 115 K C -0.113 176.496 176.600 0.014 0.000 1.038 115 K CA 0.408 56.697 56.287 0.005 0.000 0.986 115 K CB 0.286 32.786 32.500 0.001 0.000 0.782 115 K HN 0.228 nan 8.250 nan 0.000 0.485 116 D N 1.818 122.218 120.400 0.001 0.000 2.411 116 D HA 0.084 4.709 4.640 -0.024 0.000 0.225 116 D C 0.147 176.463 176.300 0.027 0.000 1.156 116 D CA -0.115 53.890 54.000 0.009 0.000 0.874 116 D CB 1.388 42.183 40.800 -0.007 0.000 1.034 116 D HN 0.005 nan 8.370 nan 0.000 0.502 117 T N 1.378 115.978 114.554 0.076 0.000 2.803 117 T HA -0.203 4.132 4.350 -0.024 0.000 0.269 117 T C 1.960 176.716 174.700 0.094 0.000 1.052 117 T CA 1.824 64.016 62.100 0.154 0.000 1.136 117 T CB -0.111 68.881 68.868 0.207 0.000 0.864 117 T HN 0.567 nan 8.240 nan 0.000 0.467 118 S N 1.741 117.474 115.700 0.055 0.000 2.400 118 S HA -0.184 4.272 4.470 -0.024 0.000 0.232 118 S C 2.275 176.874 174.600 -0.002 0.000 1.025 118 S CA 1.761 59.980 58.200 0.033 0.000 0.993 118 S CB -1.106 62.108 63.200 0.024 0.000 0.808 118 S HN 0.739 nan 8.310 nan 0.000 0.478 119 T N 0.535 115.074 114.554 -0.025 0.000 2.857 119 T HA 0.137 4.473 4.350 -0.024 0.000 0.266 119 T C 1.837 176.472 174.700 -0.107 0.000 1.048 119 T CA 0.939 63.003 62.100 -0.060 0.000 1.139 119 T CB -0.778 68.049 68.868 -0.069 0.000 0.874 119 T HN 0.450 nan 8.240 nan 0.000 0.455 120 I N 1.077 121.559 120.570 -0.146 0.000 2.179 120 I HA -0.092 4.064 4.170 -0.024 0.000 0.242 120 I C 2.594 178.597 176.117 -0.189 0.000 1.088 120 I CA 1.259 62.394 61.300 -0.274 0.000 1.357 120 I CB -0.419 37.307 38.000 -0.456 0.000 1.051 120 I HN 0.223 nan 8.210 nan 0.000 0.409 121 L N 0.260 121.435 121.223 -0.080 0.000 2.046 121 L HA -0.225 4.100 4.340 -0.024 0.000 0.208 121 L C 2.767 179.623 176.870 -0.024 0.000 1.077 121 L CA 1.216 56.046 54.840 -0.017 0.000 0.747 121 L CB -0.659 41.432 42.059 0.053 0.000 0.896 121 L HN 0.242 nan 8.230 nan 0.000 0.432 122 R N 0.591 121.073 120.500 -0.030 0.000 2.073 122 R HA -0.168 4.158 4.340 -0.024 0.000 0.234 122 R C 2.096 178.373 176.300 -0.038 0.000 1.134 122 R CA 1.451 57.536 56.100 -0.025 0.000 0.952 122 R CB -0.357 29.929 30.300 -0.023 0.000 0.850 122 R HN 0.210 nan 8.270 nan 0.000 0.433 123 E N 0.111 120.269 120.200 -0.070 0.000 2.058 123 E HA -0.126 4.210 4.350 -0.024 0.000 0.194 123 E C 2.096 178.661 176.600 -0.060 0.000 0.997 123 E CA 1.676 58.030 56.400 -0.076 0.000 0.801 123 E CB -0.640 28.982 29.700 -0.129 0.000 0.746 123 E HN 0.256 nan 8.360 nan 0.000 0.450 124 V N 2.034 121.908 119.914 -0.068 0.000 2.427 124 V HA -0.184 3.922 4.120 -0.024 0.000 0.248 124 V C 2.198 178.283 176.094 -0.015 0.000 1.051 124 V CA 1.502 63.779 62.300 -0.038 0.000 1.048 124 V CB -0.419 31.381 31.823 -0.037 0.000 0.666 124 V HN 0.162 nan 8.190 nan 0.000 0.456 125 E N 0.273 120.468 120.200 -0.008 0.000 2.118 125 E HA -0.190 4.146 4.350 -0.024 0.000 0.195 125 E C 2.212 178.812 176.600 -0.000 0.000 0.992 125 E CA 1.178 57.581 56.400 0.006 0.000 0.804 125 E CB -0.356 29.352 29.700 0.013 0.000 0.741 125 E HN 0.518 nan 8.360 nan 0.000 0.458 126 L N 0.322 121.539 121.223 -0.010 0.000 2.046 126 L HA -0.164 4.162 4.340 -0.024 0.000 0.208 126 L C 2.557 179.412 176.870 -0.026 0.000 1.077 126 L CA 0.798 55.629 54.840 -0.015 0.000 0.747 126 L CB -0.397 41.653 42.059 -0.015 0.000 0.896 126 L HN 0.107 nan 8.230 nan 0.000 0.432 127 L N -0.541 120.668 121.223 -0.023 0.000 2.141 127 L HA -0.207 4.119 4.340 -0.024 0.000 0.209 127 L C 2.495 179.350 176.870 -0.025 0.000 1.094 127 L CA 1.205 56.031 54.840 -0.024 0.000 0.763 127 L CB -0.484 41.569 42.059 -0.010 0.000 0.908 127 L HN 0.207 nan 8.230 nan 0.000 0.437 128 K N 0.337 120.726 120.400 -0.017 0.000 2.209 128 K HA -0.153 4.153 4.320 -0.024 0.000 0.204 128 K C 1.919 178.518 176.600 -0.001 0.000 1.048 128 K CA 1.113 57.392 56.287 -0.014 0.000 0.940 128 K CB -0.004 32.504 32.500 0.014 0.000 0.729 128 K HN 0.289 nan 8.250 nan 0.000 0.451 129 K N 0.437 120.837 120.400 -0.001 0.000 2.418 129 K HA 0.059 4.365 4.320 -0.024 0.000 0.195 129 K C 0.508 177.109 176.600 0.002 0.000 1.035 129 K CA 0.267 56.559 56.287 0.009 0.000 1.003 129 K CB 0.079 32.583 32.500 0.006 0.000 0.793 129 K HN 0.096 nan 8.250 nan 0.000 0.494 130 L N 0.877 122.091 121.223 -0.015 0.000 2.439 130 L HA 0.184 4.510 4.340 -0.024 0.000 0.261 130 L C -0.534 176.366 176.870 0.051 0.000 1.153 130 L CA -0.194 54.662 54.840 0.026 0.000 0.808 130 L CB 0.652 42.716 42.059 0.009 0.000 1.126 130 L HN -0.034 nan 8.230 nan 0.000 0.460 131 D N -0.088 120.351 120.400 0.064 0.000 2.591 131 D HA 0.316 4.942 4.640 -0.024 0.000 0.222 131 D C -1.340 174.767 176.300 -0.322 0.000 1.360 131 D CA -0.298 53.660 54.000 -0.069 0.000 0.967 131 D CB 0.850 41.639 40.800 -0.018 0.000 1.456 131 D HN 0.414 nan 8.370 nan 0.000 0.588 132 H N 3.530 122.344 119.070 -0.426 0.000 3.038 132 H HA 0.283 4.824 4.556 -0.024 0.000 0.362 132 H C -2.299 172.890 175.328 -0.232 0.000 1.167 132 H CA -1.680 54.059 56.048 -0.514 0.000 1.197 132 H CB 2.486 31.705 29.762 -0.905 0.000 1.840 132 H HN 0.167 nan 8.280 nan 0.000 0.540 133 P HA -0.005 nan 4.420 nan 0.000 0.228 133 P C 0.006 177.305 177.300 -0.002 0.000 1.151 133 P CA 0.969 63.964 63.100 -0.176 0.000 0.770 133 P CB 0.312 31.866 31.700 -0.243 0.000 0.786 134 N N -0.962 117.873 118.700 0.224 0.000 2.204 134 N HA 0.131 4.857 4.740 -0.024 0.000 0.219 134 N C -0.278 175.308 175.510 0.127 0.000 1.151 134 N CA -0.195 52.952 53.050 0.163 0.000 0.867 134 N CB 0.459 39.059 38.487 0.188 0.000 1.043 134 N HN 0.007 nan 8.380 nan 0.000 0.516 135 I N 1.424 122.071 120.570 0.129 0.000 2.406 135 I HA 0.229 4.385 4.170 -0.024 0.000 0.290 135 I C 0.093 176.276 176.117 0.110 0.000 0.999 135 I CA -0.735 60.623 61.300 0.097 0.000 1.124 135 I CB 1.348 39.364 38.000 0.027 0.000 1.289 135 I HN 0.164 nan 8.210 nan 0.000 0.441 136 M N 5.228 124.926 119.600 0.164 0.000 2.261 136 M HA -0.040 4.426 4.480 -0.024 0.000 0.350 136 M C 0.089 176.425 176.300 0.060 0.000 1.343 136 M CA 0.279 55.712 55.300 0.221 0.000 1.003 136 M CB 0.309 33.072 32.600 0.273 0.000 1.848 136 M HN 0.441 nan 8.290 nan 0.000 0.456 137 K N 5.279 125.666 120.400 -0.022 0.000 2.322 137 K HA 0.424 4.730 4.320 -0.024 0.000 0.283 137 K C -1.447 174.847 176.600 -0.510 0.000 1.042 137 K CA -0.080 56.054 56.287 -0.255 0.000 0.958 137 K CB 0.489 32.808 32.500 -0.302 0.000 0.984 137 K HN 0.706 nan 8.250 nan 0.000 0.473 138 L N 5.569 126.524 121.223 -0.446 0.000 2.325 138 L HA 0.412 4.738 4.340 -0.024 0.000 0.278 138 L C 0.274 176.848 176.870 -0.492 0.000 1.023 138 L CA -0.528 54.070 54.840 -0.404 0.000 0.811 138 L CB 1.067 43.038 42.059 -0.146 0.000 1.249 138 L HN 0.772 nan 8.230 nan 0.000 0.431 139 F N -0.704 119.249 119.950 0.005 0.000 2.592 139 F HA 0.277 4.790 4.527 -0.024 0.000 0.280 139 F C 0.714 176.512 175.800 -0.003 0.000 1.083 139 F CA -0.160 57.831 58.000 -0.014 0.000 1.365 139 F CB 0.904 39.850 39.000 -0.090 0.000 1.100 139 F HN 0.409 nan 8.300 nan 0.000 0.633 140 E N 0.569 120.862 120.200 0.156 0.000 2.372 140 E HA 0.392 4.728 4.350 -0.024 0.000 0.279 140 E C -1.501 175.162 176.600 0.105 0.000 0.946 140 E CA -0.646 55.834 56.400 0.134 0.000 0.769 140 E CB 3.477 33.278 29.700 0.169 0.000 1.230 140 E HN -0.006 nan 8.360 nan 0.000 0.442 141 I N 3.332 123.973 120.570 0.119 0.000 2.447 141 I HA 0.419 4.575 4.170 -0.024 0.000 0.287 141 I C -1.543 174.695 176.117 0.201 0.000 1.023 141 I CA -0.501 60.884 61.300 0.143 0.000 1.083 141 I CB 0.644 38.707 38.000 0.104 0.000 1.245 141 I HN 0.415 nan 8.210 nan 0.000 0.434 142 L N 6.533 127.912 121.223 0.260 0.000 2.279 142 L HA 0.673 4.999 4.340 -0.024 0.000 0.262 142 L C -0.827 176.256 176.870 0.356 0.000 1.019 142 L CA -0.771 54.238 54.840 0.282 0.000 0.823 142 L CB 2.199 44.432 42.059 0.291 0.000 1.358 142 L HN 0.547 nan 8.230 nan 0.000 0.432 143 E N -0.358 120.007 120.200 0.274 0.000 2.408 143 E HA 0.435 4.771 4.350 -0.024 0.000 0.275 143 E C -1.812 174.889 176.600 0.168 0.000 0.935 143 E CA -0.810 55.699 56.400 0.182 0.000 0.775 143 E CB 2.513 32.214 29.700 0.001 0.000 1.277 143 E HN 0.610 nan 8.360 nan 0.000 0.455 144 D N -0.604 119.880 120.400 0.141 0.000 2.801 144 D HA 0.259 4.885 4.640 -0.024 0.000 0.277 144 D C 0.311 176.592 176.300 -0.032 0.000 1.125 144 D CA -0.709 53.341 54.000 0.083 0.000 1.102 144 D CB 0.233 41.133 40.800 0.167 0.000 1.400 144 D HN 0.182 nan 8.370 nan 0.000 0.601 145 S N -1.037 114.647 115.700 -0.028 0.000 2.423 145 S HA -0.050 4.406 4.470 -0.024 0.000 0.231 145 S C 1.625 176.160 174.600 -0.108 0.000 1.014 145 S CA 1.188 59.341 58.200 -0.079 0.000 0.965 145 S CB -0.268 62.884 63.200 -0.080 0.000 0.785 145 S HN 0.469 nan 8.310 nan 0.000 0.495 146 S N 0.180 115.827 115.700 -0.089 0.000 2.492 146 S HA 0.306 4.762 4.470 -0.024 0.000 0.218 146 S C 0.459 174.942 174.600 -0.195 0.000 1.016 146 S CA -0.207 57.927 58.200 -0.109 0.000 0.916 146 S CB 0.434 63.601 63.200 -0.055 0.000 0.791 146 S HN 0.274 nan 8.310 nan 0.000 0.513 147 S N 0.304 115.839 115.700 -0.275 0.000 2.556 147 S HA 0.646 5.102 4.470 -0.024 0.000 0.271 147 S C -1.415 172.845 174.600 -0.567 0.000 1.135 147 S CA -0.706 57.231 58.200 -0.438 0.000 0.858 147 S CB 1.135 63.975 63.200 -0.601 0.000 1.114 147 S HN 0.197 nan 8.310 nan 0.000 0.468 148 F N 1.443 121.182 119.950 -0.351 0.000 2.397 148 F HA 0.550 5.063 4.527 -0.024 0.000 0.331 148 F C -0.510 174.958 175.800 -0.554 0.000 1.090 148 F CA -0.457 57.384 58.000 -0.266 0.000 1.065 148 F CB 0.755 39.675 39.000 -0.133 0.000 1.184 148 F HN 0.455 nan 8.300 nan 0.000 0.499 149 Y N 3.260 123.555 120.300 -0.010 0.000 2.338 149 Y HA 0.521 5.057 4.550 -0.024 0.000 0.328 149 Y C -0.352 175.468 175.900 -0.132 0.000 0.965 149 Y CA -0.714 57.233 58.100 -0.256 0.000 1.208 149 Y CB 1.108 39.208 38.460 -0.601 0.000 1.132 149 Y HN 0.309 nan 8.280 nan 0.000 0.469 150 I N 4.759 125.306 120.570 -0.038 0.000 2.330 150 I HA 0.380 4.536 4.170 -0.024 0.000 0.289 150 I C -0.763 175.338 176.117 -0.026 0.000 1.001 150 I CA -0.924 60.368 61.300 -0.014 0.000 1.193 150 I CB 1.113 39.092 38.000 -0.035 0.000 1.345 150 I HN 0.245 nan 8.210 nan 0.000 0.461 151 V N 5.795 125.704 119.914 -0.010 0.000 2.435 151 V HA 0.844 4.950 4.120 -0.024 0.000 0.290 151 V C 0.531 176.654 176.094 0.049 0.000 1.030 151 V CA -0.187 62.101 62.300 -0.020 0.000 0.881 151 V CB 1.278 33.007 31.823 -0.157 0.000 0.983 151 V HN 0.969 nan 8.190 nan 0.000 0.445 152 G N 3.085 111.946 108.800 0.102 0.000 2.682 152 G HA2 0.503 4.449 3.960 -0.024 0.000 0.303 152 G HA3 0.503 4.449 3.960 -0.024 0.000 0.303 152 G C -1.091 173.942 174.900 0.222 0.000 1.341 152 G CA -0.743 44.383 45.100 0.044 0.000 0.784 152 G HN 0.550 nan 8.290 nan 0.000 0.497 153 E N -0.520 119.695 120.200 0.025 0.000 2.452 153 E HA 0.183 4.519 4.350 -0.024 0.000 0.261 153 E C -0.586 175.770 176.600 -0.407 0.000 0.987 153 E CA -0.118 56.276 56.400 -0.008 0.000 0.926 153 E CB 1.383 30.999 29.700 -0.140 0.000 0.934 153 E HN 0.289 nan 8.360 nan 0.000 0.452 154 L N 4.502 125.556 121.223 -0.282 0.000 2.292 154 L HA 0.281 4.607 4.340 -0.024 0.000 0.284 154 L C -1.450 175.232 176.870 -0.314 0.000 1.065 154 L CA -0.159 54.508 54.840 -0.287 0.000 0.806 154 L CB 0.219 42.218 42.059 -0.099 0.000 1.175 154 L HN 0.329 nan 8.230 nan 0.000 0.431 155 Y N 1.563 121.899 120.300 0.059 0.000 2.549 155 Y HA 0.581 5.117 4.550 -0.024 0.000 0.339 155 Y C 1.050 176.972 175.900 0.037 0.000 1.053 155 Y CA -0.768 57.359 58.100 0.045 0.000 1.105 155 Y CB 1.947 40.434 38.460 0.046 0.000 1.258 155 Y HN 0.628 nan 8.280 nan 0.000 0.478 156 T N -4.409 110.271 114.554 0.209 0.000 3.144 156 T HA 0.225 4.561 4.350 -0.024 0.000 0.290 156 T C 1.242 175.996 174.700 0.089 0.000 0.966 156 T CA 0.331 62.501 62.100 0.118 0.000 0.907 156 T CB -0.111 68.807 68.868 0.082 0.000 1.152 156 T HN 0.759 nan 8.240 nan 0.000 0.532 157 G N 0.836 109.690 108.800 0.089 0.000 2.985 157 G HA2 0.509 4.455 3.960 -0.024 0.000 0.209 157 G HA3 0.509 4.455 3.960 -0.024 0.000 0.209 157 G C 1.015 175.944 174.900 0.049 0.000 1.165 157 G CA 0.125 45.256 45.100 0.051 0.000 0.776 157 G HN 1.074 nan 8.290 nan 0.000 0.541 158 G N 0.300 109.140 108.800 0.068 0.000 2.681 158 G HA2 -0.113 3.833 3.960 -0.024 0.000 0.220 158 G HA3 -0.113 3.833 3.960 -0.024 0.000 0.220 158 G C -0.121 174.813 174.900 0.058 0.000 1.353 158 G CA -0.049 45.090 45.100 0.065 0.000 0.872 158 G HN 0.877 nan 8.290 nan 0.000 0.557 159 E N -0.713 119.525 120.200 0.064 0.000 2.232 159 E HA 0.614 4.950 4.350 -0.024 0.000 0.264 159 E C 1.343 177.979 176.600 0.061 0.000 0.973 159 E CA -0.672 55.764 56.400 0.060 0.000 0.849 159 E CB 1.654 31.398 29.700 0.074 0.000 1.198 159 E HN 0.855 nan 8.360 nan 0.000 0.407 160 L N 1.207 122.456 121.223 0.042 0.000 2.127 160 L HA -0.110 4.216 4.340 -0.024 0.000 0.211 160 L C 1.846 178.771 176.870 0.090 0.000 1.089 160 L CA 1.678 56.539 54.840 0.035 0.000 0.757 160 L CB -0.783 41.262 42.059 -0.023 0.000 0.899 160 L HN 0.785 nan 8.230 nan 0.000 0.434 161 F N 0.362 120.316 119.950 0.006 0.000 2.186 161 F HA -0.196 4.320 4.527 -0.018 0.000 0.299 161 F C 2.219 178.052 175.800 0.054 0.000 1.090 161 F CA 1.657 59.680 58.000 0.038 0.000 1.307 161 F CB -0.334 38.689 39.000 0.038 0.000 1.019 161 F HN 0.226 nan 8.300 nan 0.000 0.489 162 D N 0.102 120.563 120.400 0.102 0.000 2.133 162 D HA -0.245 4.381 4.640 -0.024 0.000 0.195 162 D C 2.055 178.322 176.300 -0.055 0.000 0.997 162 D CA 1.668 55.680 54.000 0.020 0.000 0.840 162 D CB -0.342 40.490 40.800 0.054 0.000 0.947 162 D HN 0.363 nan 8.370 nan 0.000 0.452 163 E N 0.398 120.593 120.200 -0.008 0.000 2.152 163 E HA -0.040 4.296 4.350 -0.024 0.000 0.192 163 E C 2.183 178.804 176.600 0.035 0.000 0.983 163 E CA 0.309 56.733 56.400 0.040 0.000 0.818 163 E CB -0.183 29.599 29.700 0.136 0.000 0.758 163 E HN 0.275 nan 8.360 nan 0.000 0.467 164 I N 0.177 120.727 120.570 -0.034 0.000 2.179 164 I HA -0.255 3.901 4.170 -0.024 0.000 0.242 164 I C 2.138 178.062 176.117 -0.322 0.000 1.088 164 I CA 0.960 62.190 61.300 -0.117 0.000 1.357 164 I CB -0.229 37.600 38.000 -0.286 0.000 1.051 164 I HN 0.159 nan 8.210 nan 0.000 0.409 165 I N 0.628 120.913 120.570 -0.475 0.000 2.208 165 I HA -0.347 3.809 4.170 -0.024 0.000 0.245 165 I C 2.629 178.632 176.117 -0.189 0.000 1.097 165 I CA 1.531 62.637 61.300 -0.323 0.000 1.363 165 I CB -0.420 37.439 38.000 -0.236 0.000 1.051 165 I HN 0.228 nan 8.210 nan 0.000 0.413 166 K N 0.905 121.207 120.400 -0.163 0.000 2.001 166 K HA -0.120 4.186 4.320 -0.024 0.000 0.208 166 K C 2.307 178.796 176.600 -0.186 0.000 1.048 166 K CA 1.277 57.482 56.287 -0.137 0.000 0.932 166 K CB 0.066 32.505 32.500 -0.102 0.000 0.715 166 K HN 0.184 nan 8.250 nan 0.000 0.437 167 R N -0.462 119.873 120.500 -0.274 0.000 2.189 167 R HA 0.036 4.362 4.340 -0.024 0.000 0.203 167 R C 0.596 176.664 176.300 -0.386 0.000 1.012 167 R CA 0.416 56.270 56.100 -0.410 0.000 1.015 167 R CB 0.352 30.174 30.300 -0.796 0.000 0.938 167 R HN 0.138 nan 8.270 nan 0.000 0.472 168 K N -0.842 119.374 120.400 -0.306 0.000 6.211 168 K HA -0.221 4.085 4.320 -0.024 0.000 0.464 168 K C 0.234 176.726 176.600 -0.181 0.000 0.365 168 K CA 1.811 57.973 56.287 -0.208 0.000 1.948 168 K CB -0.882 31.517 32.500 -0.169 0.000 0.668 168 K HN 0.249 nan 8.250 nan 0.000 0.711 169 R N -0.599 119.742 120.500 -0.265 0.000 2.740 169 R HA 0.610 4.936 4.340 -0.024 0.000 0.273 169 R C -0.917 175.206 176.300 -0.295 0.000 0.998 169 R CA -0.692 55.314 56.100 -0.155 0.000 0.900 169 R CB 1.299 31.511 30.300 -0.147 0.000 1.223 169 R HN -0.078 nan 8.270 nan 0.000 0.466 170 F N 0.530 120.419 119.950 -0.102 0.000 2.508 170 F HA 0.334 4.853 4.527 -0.014 0.000 0.325 170 F C 0.925 176.683 175.800 -0.070 0.000 1.090 170 F CA -0.647 57.307 58.000 -0.076 0.000 0.945 170 F CB 1.966 40.929 39.000 -0.061 0.000 1.156 170 F HN 0.505 nan 8.300 nan 0.000 0.463 171 S N 0.893 116.650 115.700 0.094 0.000 2.580 171 S HA 0.072 4.528 4.470 -0.024 0.000 0.266 171 S C 0.939 175.580 174.600 0.069 0.000 1.354 171 S CA -0.473 57.759 58.200 0.053 0.000 1.008 171 S CB 0.647 63.865 63.200 0.031 0.000 0.898 171 S HN 0.769 nan 8.310 nan 0.000 0.555 172 E N 0.086 120.321 120.200 0.060 0.000 2.110 172 E HA -0.230 4.106 4.350 -0.024 0.000 0.193 172 E C 1.894 178.217 176.600 -0.462 0.000 0.988 172 E CA 1.330 57.775 56.400 0.075 0.000 0.804 172 E CB -0.328 29.548 29.700 0.294 0.000 0.745 172 E HN 0.804 nan 8.360 nan 0.000 0.458 173 H N 1.492 120.182 119.070 -0.634 0.000 2.321 173 H HA -0.133 4.409 4.556 -0.024 0.000 0.300 173 H C 1.322 176.400 175.328 -0.418 0.000 1.087 173 H CA 1.797 57.369 56.048 -0.793 0.000 1.319 173 H CB 0.212 29.794 29.762 -0.300 0.000 1.379 173 H HN 0.084 nan 8.280 nan 0.000 0.501 174 D N 0.486 120.876 120.400 -0.016 0.000 2.117 174 D HA -0.055 4.571 4.640 -0.024 0.000 0.198 174 D C 2.296 178.556 176.300 -0.065 0.000 0.982 174 D CA 1.297 55.326 54.000 0.049 0.000 0.828 174 D CB -0.516 40.414 40.800 0.216 0.000 0.967 174 D HN 0.480 nan 8.370 nan 0.000 0.464 175 A N 0.911 123.704 122.820 -0.045 0.000 1.933 175 A HA -0.021 4.285 4.320 -0.024 0.000 0.218 175 A C 2.282 179.801 177.584 -0.109 0.000 1.175 175 A CA 2.067 54.058 52.037 -0.076 0.000 0.628 175 A CB -0.681 18.382 19.000 0.105 0.000 0.814 175 A HN 0.228 nan 8.150 nan 0.000 0.444 176 A N -0.253 122.392 122.820 -0.292 0.000 1.930 176 A HA -0.150 4.156 4.320 -0.024 0.000 0.217 176 A C 2.242 179.606 177.584 -0.367 0.000 1.175 176 A CA 1.648 53.377 52.037 -0.513 0.000 0.627 176 A CB -0.503 17.856 19.000 -1.070 0.000 0.815 176 A HN 0.567 nan 8.150 nan 0.000 0.443 177 R N -0.232 120.048 120.500 -0.366 0.000 2.081 177 R HA -0.104 4.222 4.340 -0.024 0.000 0.235 177 R C 1.873 178.052 176.300 -0.203 0.000 1.131 177 R CA 1.877 57.820 56.100 -0.261 0.000 0.960 177 R CB -0.372 29.794 30.300 -0.223 0.000 0.856 177 R HN 0.545 nan 8.270 nan 0.000 0.436 178 I N 0.072 120.512 120.570 -0.217 0.000 2.193 178 I HA -0.233 3.922 4.170 -0.024 0.000 0.240 178 I C 2.266 178.230 176.117 -0.254 0.000 1.084 178 I CA 0.783 61.951 61.300 -0.219 0.000 1.365 178 I CB -0.125 37.705 38.000 -0.284 0.000 1.064 178 I HN 0.186 nan 8.210 nan 0.000 0.410 179 I N 0.835 121.215 120.570 -0.317 0.000 2.439 179 I HA -0.235 3.921 4.170 -0.024 0.000 0.251 179 I C 2.405 178.075 176.117 -0.745 0.000 1.139 179 I CA 1.423 62.417 61.300 -0.511 0.000 1.438 179 I CB -0.342 37.362 38.000 -0.494 0.000 1.085 179 I HN 0.057 nan 8.210 nan 0.000 0.427 180 K N 0.025 120.153 120.400 -0.453 0.000 2.063 180 K HA -0.254 4.052 4.320 -0.024 0.000 0.208 180 K C 2.057 178.601 176.600 -0.092 0.000 1.048 180 K CA 1.717 57.868 56.287 -0.227 0.000 0.928 180 K CB -0.085 32.361 32.500 -0.089 0.000 0.713 180 K HN 0.429 nan 8.250 nan 0.000 0.442 181 Q N -0.061 119.676 119.800 -0.104 0.000 2.084 181 Q HA -0.142 4.184 4.340 -0.024 0.000 0.202 181 Q C 2.127 178.135 176.000 0.013 0.000 0.978 181 Q CA 1.641 57.433 55.803 -0.018 0.000 0.844 181 Q CB -0.004 28.707 28.738 -0.045 0.000 0.898 181 Q HN 0.156 nan 8.270 nan 0.000 0.426 182 V N 0.578 120.456 119.914 -0.059 0.000 2.287 182 V HA -0.259 3.847 4.120 -0.024 0.000 0.248 182 V C 2.004 178.199 176.094 0.169 0.000 1.053 182 V CA 1.723 64.031 62.300 0.014 0.000 1.027 182 V CB -0.653 31.134 31.823 -0.060 0.000 0.646 182 V HN 0.268 nan 8.190 nan 0.000 0.447 183 F N 0.402 120.375 119.950 0.039 0.000 2.134 183 F HA -0.140 4.373 4.527 -0.022 0.000 0.299 183 F C 2.835 178.648 175.800 0.023 0.000 1.097 183 F CA 1.445 59.470 58.000 0.042 0.000 1.264 183 F CB -1.494 37.548 39.000 0.069 0.000 1.001 183 F HN 0.146 nan 8.300 nan 0.000 0.479 184 S N 0.045 115.882 115.700 0.228 0.000 2.356 184 S HA -0.120 4.336 4.470 -0.024 0.000 0.223 184 S C 2.493 177.027 174.600 -0.110 0.000 1.032 184 S CA 1.485 59.780 58.200 0.158 0.000 1.005 184 S CB -0.951 62.403 63.200 0.256 0.000 0.867 184 S HN 0.407 nan 8.310 nan 0.000 0.449 185 G N 1.548 110.241 108.800 -0.178 0.000 2.446 185 G HA2 -0.154 3.792 3.960 -0.024 0.000 0.217 185 G HA3 -0.154 3.792 3.960 -0.024 0.000 0.217 185 G C 1.414 176.188 174.900 -0.210 0.000 1.168 185 G CA 1.042 45.910 45.100 -0.387 0.000 0.771 185 G HN 0.573 nan 8.290 nan 0.000 0.551 186 I N 0.744 121.308 120.570 -0.010 0.000 2.226 186 I HA -0.182 3.974 4.170 -0.024 0.000 0.245 186 I C 3.005 178.956 176.117 -0.277 0.000 1.100 186 I CA 1.524 62.784 61.300 -0.067 0.000 1.374 186 I CB -0.603 37.391 38.000 -0.010 0.000 1.057 186 I HN 0.104 nan 8.210 nan 0.000 0.413 187 T N 0.009 114.501 114.554 -0.102 0.000 2.684 187 T HA -0.269 4.067 4.350 -0.024 0.000 0.267 187 T C 1.770 176.480 174.700 0.016 0.000 1.036 187 T CA 1.736 63.823 62.100 -0.021 0.000 1.148 187 T CB -0.496 68.408 68.868 0.059 0.000 0.863 187 T HN 0.382 nan 8.240 nan 0.000 0.436 188 Y N 1.574 121.792 120.300 -0.137 0.000 2.114 188 Y HA -0.176 4.360 4.550 -0.024 0.000 0.284 188 Y C 2.281 178.177 175.900 -0.007 0.000 1.143 188 Y CA 1.391 59.449 58.100 -0.070 0.000 1.135 188 Y CB -0.313 38.024 38.460 -0.205 0.000 0.980 188 Y HN 0.031 nan 8.280 nan 0.000 0.499 189 M N -0.388 119.101 119.600 -0.185 0.000 2.159 189 M HA -0.218 4.248 4.480 -0.024 0.000 0.263 189 M C 2.096 178.406 176.300 0.017 0.000 1.063 189 M CA 1.768 56.897 55.300 -0.285 0.000 1.110 189 M CB -1.690 30.371 32.600 -0.899 0.000 1.374 189 M HN 0.511 nan 8.290 nan 0.000 0.411 190 H N -0.474 118.581 119.070 -0.024 0.000 2.421 190 H HA -0.144 4.398 4.556 -0.023 0.000 0.298 190 H C 2.213 177.509 175.328 -0.053 0.000 1.087 190 H CA 1.089 57.153 56.048 0.026 0.000 1.330 190 H CB 0.061 29.864 29.762 0.070 0.000 1.388 190 H HN 0.340 nan 8.280 nan 0.000 0.526 191 K N 0.864 121.263 120.400 -0.002 0.000 2.211 191 K HA -0.159 4.147 4.320 -0.024 0.000 0.204 191 K C 0.673 177.040 176.600 -0.388 0.000 1.047 191 K CA 1.370 57.539 56.287 -0.197 0.000 0.935 191 K CB 0.093 32.435 32.500 -0.262 0.000 0.728 191 K HN 0.455 nan 8.250 nan 0.000 0.452 192 H N 0.472 119.436 119.070 -0.177 0.000 2.519 192 H HA 0.221 4.763 4.556 -0.024 0.000 0.289 192 H C -0.431 174.857 175.328 -0.067 0.000 1.040 192 H CA -0.010 55.949 56.048 -0.149 0.000 1.165 192 H CB 0.189 29.809 29.762 -0.236 0.000 1.462 192 H HN 0.233 nan 8.280 nan 0.000 0.555 193 N N 0.848 119.566 118.700 0.031 0.000 2.721 193 N HA -0.161 4.565 4.740 -0.024 0.000 0.249 193 N C -0.904 174.658 175.510 0.087 0.000 1.072 193 N CA 0.603 53.673 53.050 0.034 0.000 0.710 193 N CB -0.987 37.499 38.487 -0.001 0.000 0.993 193 N HN 0.344 nan 8.380 nan 0.000 0.547 194 I N 0.727 121.390 120.570 0.156 0.000 2.377 194 I HA 0.374 4.530 4.170 -0.024 0.000 0.293 194 I C 0.766 177.159 176.117 0.460 0.000 0.987 194 I CA -0.744 60.696 61.300 0.233 0.000 1.185 194 I CB 1.755 39.858 38.000 0.173 0.000 1.341 194 I HN -0.273 nan 8.210 nan 0.000 0.455 195 V N 5.430 125.585 119.914 0.401 0.000 2.628 195 V HA 0.295 4.401 4.120 -0.024 0.000 0.306 195 V C 0.993 177.217 176.094 0.216 0.000 1.045 195 V CA -0.560 61.977 62.300 0.396 0.000 0.905 195 V CB 2.071 34.074 31.823 0.300 0.000 0.997 195 V HN 0.732 nan 8.190 nan 0.000 0.436 196 H N 3.648 122.608 119.070 -0.183 0.000 2.306 196 H HA 0.109 4.651 4.556 -0.023 0.000 0.307 196 H C 1.956 177.134 175.328 -0.250 0.000 1.061 196 H CA 1.907 57.651 56.048 -0.508 0.000 1.359 196 H CB 0.370 29.485 29.762 -1.078 0.000 1.407 196 H HN 0.733 nan 8.280 nan 0.000 0.517 197 R N -0.856 119.653 120.500 0.014 0.000 3.733 197 R HA -0.143 4.183 4.340 -0.024 0.000 0.375 197 R C -0.488 175.801 176.300 -0.017 0.000 0.588 197 R CA 1.685 57.729 56.100 -0.093 0.000 1.567 197 R CB -1.414 28.689 30.300 -0.327 0.000 1.933 197 R HN 0.373 nan 8.270 nan 0.000 0.396 198 D N 0.909 121.396 120.400 0.145 0.000 2.670 198 D HA 0.135 4.761 4.640 -0.024 0.000 0.255 198 D C -0.386 175.710 176.300 -0.339 0.000 1.286 198 D CA -0.257 53.753 54.000 0.017 0.000 0.830 198 D CB 0.272 41.155 40.800 0.138 0.000 1.065 198 D HN 0.051 nan 8.370 nan 0.000 0.486 199 L N 2.280 123.167 121.223 -0.560 0.000 2.410 199 L HA 0.160 4.486 4.340 -0.024 0.000 0.273 199 L C 0.130 176.764 176.870 -0.393 0.000 1.152 199 L CA 0.581 55.013 54.840 -0.681 0.000 0.855 199 L CB 0.023 41.783 42.059 -0.497 0.000 1.129 199 L HN 0.052 nan 8.230 nan 0.000 0.463 200 K N 2.971 123.097 120.400 -0.456 0.000 2.607 200 K HA 0.469 4.775 4.320 -0.024 0.000 0.287 200 K C -2.821 173.493 176.600 -0.477 0.000 0.996 200 K CA -1.477 54.392 56.287 -0.697 0.000 0.876 200 K CB 0.856 32.975 32.500 -0.636 0.000 1.496 200 K HN 0.055 nan 8.250 nan 0.000 0.415 201 P HA -0.122 nan 4.420 nan 0.000 0.220 201 P C 0.269 177.526 177.300 -0.073 0.000 1.148 201 P CA 1.251 64.256 63.100 -0.158 0.000 0.803 201 P CB 0.157 31.889 31.700 0.053 0.000 0.782 202 E N -0.993 119.145 120.200 -0.102 0.000 2.338 202 E HA -0.094 4.242 4.350 -0.024 0.000 0.197 202 E C 0.953 177.526 176.600 -0.044 0.000 1.007 202 E CA 0.749 57.122 56.400 -0.044 0.000 0.849 202 E CB -0.703 28.957 29.700 -0.065 0.000 0.774 202 E HN 0.220 nan 8.360 nan 0.000 0.506 203 N N 0.012 118.661 118.700 -0.086 0.000 2.251 203 N HA 0.174 4.900 4.740 -0.024 0.000 0.217 203 N C -0.734 174.766 175.510 -0.016 0.000 1.124 203 N CA 0.151 53.180 53.050 -0.034 0.000 0.843 203 N CB 0.613 39.064 38.487 -0.061 0.000 1.024 203 N HN 0.125 nan 8.380 nan 0.000 0.501 204 I N 1.310 121.859 120.570 -0.035 0.000 2.448 204 I HA 0.249 4.405 4.170 -0.024 0.000 0.281 204 I C -0.960 175.144 176.117 -0.022 0.000 1.027 204 I CA -0.707 60.574 61.300 -0.031 0.000 1.111 204 I CB 1.377 39.337 38.000 -0.066 0.000 1.236 204 I HN -0.315 nan 8.210 nan 0.000 0.452 205 L N 6.629 127.835 121.223 -0.028 0.000 2.334 205 L HA 0.472 4.798 4.340 -0.024 0.000 0.275 205 L C -0.382 176.414 176.870 -0.123 0.000 1.036 205 L CA -0.572 54.247 54.840 -0.035 0.000 0.807 205 L CB 1.381 43.464 42.059 0.040 0.000 1.231 205 L HN 0.340 nan 8.230 nan 0.000 0.438 206 L N 2.000 123.177 121.223 -0.076 0.000 2.290 206 L HA 0.199 4.524 4.340 -0.024 0.000 0.284 206 L C 1.565 178.355 176.870 -0.132 0.000 1.078 206 L CA 0.429 55.213 54.840 -0.093 0.000 0.815 206 L CB 0.486 42.528 42.059 -0.028 0.000 1.162 206 L HN 0.718 nan 8.230 nan 0.000 0.435 207 E N 1.534 121.608 120.200 -0.210 0.000 2.085 207 E HA -0.151 4.185 4.350 -0.024 0.000 0.194 207 E C 0.324 176.952 176.600 0.047 0.000 0.994 207 E CA 1.308 57.595 56.400 -0.188 0.000 0.801 207 E CB 0.392 30.003 29.700 -0.148 0.000 0.743 207 E HN 0.771 nan 8.360 nan 0.000 0.453 208 S N -2.132 113.582 115.700 0.024 0.000 2.776 208 S HA 0.344 4.800 4.470 -0.024 0.000 0.292 208 S C 0.060 174.678 174.600 0.030 0.000 1.187 208 S CA -1.011 57.218 58.200 0.048 0.000 0.834 208 S CB 1.279 64.505 63.200 0.043 0.000 1.199 208 S HN -0.054 nan 8.310 nan 0.000 0.514 209 K N 0.635 121.053 120.400 0.030 0.000 2.444 209 K HA 0.232 4.538 4.320 -0.024 0.000 0.193 209 K C -0.099 176.509 176.600 0.014 0.000 1.024 209 K CA 0.218 56.517 56.287 0.022 0.000 1.077 209 K CB -0.206 32.307 32.500 0.022 0.000 0.833 209 K HN 0.625 nan 8.250 nan 0.000 0.517 210 E N 1.750 121.958 120.200 0.014 0.000 2.398 210 E HA -0.016 4.320 4.350 -0.024 0.000 0.263 210 E C -0.024 176.580 176.600 0.006 0.000 1.046 210 E CA 0.099 56.504 56.400 0.009 0.000 0.908 210 E CB 0.655 30.361 29.700 0.009 0.000 0.963 210 E HN -0.053 nan 8.360 nan 0.000 0.431 211 K N 2.289 122.692 120.400 0.005 0.000 2.489 211 K HA -0.124 4.182 4.320 -0.024 0.000 0.278 211 K C -0.566 176.038 176.600 0.007 0.000 1.000 211 K CA 0.167 56.457 56.287 0.006 0.000 1.012 211 K CB 0.262 32.764 32.500 0.003 0.000 0.903 211 K HN 0.453 nan 8.250 nan 0.000 0.485 212 D N 1.514 121.920 120.400 0.010 0.000 2.772 212 D HA -0.185 4.441 4.640 -0.024 0.000 0.233 212 D C 0.365 176.662 176.300 -0.006 0.000 1.143 212 D CA 1.105 55.110 54.000 0.007 0.000 0.700 212 D CB -2.206 38.602 40.800 0.014 0.000 1.076 212 D HN 0.673 nan 8.370 nan 0.000 0.430 213 C N -1.060 118.234 119.300 -0.010 0.000 2.639 213 C HA 0.426 4.872 4.460 -0.024 0.000 0.360 213 C C 0.938 175.904 174.990 -0.040 0.000 1.351 213 C CA -0.943 58.062 59.018 -0.021 0.000 2.408 213 C CB 0.764 28.492 27.740 -0.020 0.000 2.517 213 C HN 0.175 nan 8.230 nan 0.000 0.696 214 D N 1.151 121.520 120.400 -0.052 0.000 2.372 214 D HA 0.431 5.057 4.640 -0.024 0.000 0.243 214 D C 0.305 176.541 176.300 -0.107 0.000 1.121 214 D CA 0.179 54.137 54.000 -0.070 0.000 0.898 214 D CB 0.755 41.515 40.800 -0.066 0.000 1.202 214 D HN 0.684 nan 8.370 nan 0.000 0.428 215 I N -1.371 119.138 120.570 -0.100 0.000 2.677 215 I HA 0.433 4.589 4.170 -0.024 0.000 0.305 215 I C -0.303 175.732 176.117 -0.137 0.000 0.988 215 I CA -0.338 60.887 61.300 -0.124 0.000 1.260 215 I CB 0.914 38.857 38.000 -0.095 0.000 1.410 215 I HN -0.082 nan 8.210 nan 0.000 0.523 216 K N 5.914 126.207 120.400 -0.178 0.000 2.578 216 K HA 0.511 4.816 4.320 -0.024 0.000 0.250 216 K C -1.099 175.489 176.600 -0.019 0.000 0.955 216 K CA -0.366 55.832 56.287 -0.149 0.000 0.825 216 K CB 2.061 34.286 32.500 -0.458 0.000 1.151 216 K HN 0.678 nan 8.250 nan 0.000 0.432 217 I N 4.831 125.451 120.570 0.084 0.000 2.496 217 I HA 0.226 4.382 4.170 -0.024 0.000 0.285 217 I C 0.867 177.125 176.117 0.236 0.000 1.080 217 I CA -0.533 60.871 61.300 0.173 0.000 1.404 217 I CB 0.332 38.515 38.000 0.304 0.000 1.403 217 I HN 0.488 nan 8.210 nan 0.000 0.539 218 I N 1.728 122.440 120.570 0.238 0.000 2.750 218 I HA 0.555 4.711 4.170 -0.024 0.000 0.308 218 I C -0.212 176.080 176.117 0.291 0.000 1.016 218 I CA -0.578 60.867 61.300 0.242 0.000 1.098 218 I CB 1.694 39.812 38.000 0.197 0.000 1.279 218 I HN 0.505 nan 8.210 nan 0.000 0.454 219 D N 1.123 121.649 120.400 0.211 0.000 3.076 219 D HA -0.252 4.374 4.640 -0.024 0.000 0.218 219 D C -0.436 175.808 176.300 -0.095 0.000 1.156 219 D CA 1.089 55.179 54.000 0.150 0.000 0.921 219 D CB -1.327 39.596 40.800 0.205 0.000 1.113 219 D HN 0.517 nan 8.370 nan 0.000 0.418 220 F N 0.902 120.759 119.950 -0.155 0.000 2.487 220 F HA 0.439 4.952 4.527 -0.024 0.000 0.364 220 F C 1.680 177.384 175.800 -0.161 0.000 1.126 220 F CA 1.108 58.939 58.000 -0.282 0.000 1.135 220 F CB 0.237 39.273 39.000 0.059 0.000 1.127 220 F HN 0.182 nan 8.300 nan 0.000 0.559 221 G N 4.414 113.262 108.800 0.080 0.000 2.201 221 G HA2 -0.250 3.696 3.960 -0.024 0.000 0.212 221 G HA3 -0.250 3.696 3.960 -0.024 0.000 0.212 221 G C 0.940 175.833 174.900 -0.013 0.000 0.994 221 G CA 0.130 45.287 45.100 0.096 0.000 0.644 221 G HN 0.607 nan 8.290 nan 0.000 0.508 222 L N 1.996 123.207 121.223 -0.020 0.000 2.554 222 L HA 0.093 4.419 4.340 -0.024 0.000 0.226 222 L C 2.861 179.646 176.870 -0.142 0.000 1.137 222 L CA 1.476 56.304 54.840 -0.020 0.000 0.863 222 L CB -0.146 42.005 42.059 0.152 0.000 0.985 222 L HN 0.490 nan 8.230 nan 0.000 0.451 223 S N -1.442 114.227 115.700 -0.052 0.000 2.481 223 S HA -0.133 4.323 4.470 -0.024 0.000 0.231 223 S C 1.992 176.516 174.600 -0.127 0.000 0.996 223 S CA 1.048 59.234 58.200 -0.023 0.000 0.942 223 S CB -0.626 62.595 63.200 0.036 0.000 0.768 223 S HN 0.540 nan 8.310 nan 0.000 0.520 224 T N -1.600 112.870 114.554 -0.140 0.000 2.995 224 T HA 0.020 4.356 4.350 -0.024 0.000 0.269 224 T C 1.762 176.293 174.700 -0.281 0.000 1.091 224 T CA 1.045 63.061 62.100 -0.139 0.000 1.128 224 T CB -0.926 67.891 68.868 -0.085 0.000 0.891 224 T HN 0.547 nan 8.240 nan 0.000 0.492 225 C N -0.406 118.597 119.300 -0.496 0.000 2.535 225 C HA 0.537 4.983 4.460 -0.024 0.000 0.310 225 C C 0.058 174.367 174.990 -1.136 0.000 1.344 225 C CA -0.806 57.666 59.018 -0.910 0.000 1.831 225 C CB -0.546 26.355 27.740 -1.399 0.000 2.284 225 C HN 0.463 nan 8.230 nan 0.000 0.523 226 F N 1.555 121.198 119.950 -0.512 0.000 2.551 226 F HA 0.448 4.961 4.527 -0.023 0.000 0.316 226 F C -0.021 175.524 175.800 -0.426 0.000 1.089 226 F CA -0.919 56.718 58.000 -0.604 0.000 0.915 226 F CB 0.864 39.213 39.000 -1.085 0.000 1.186 226 F HN 0.126 nan 8.300 nan 0.000 0.456 227 Q N 2.205 122.058 119.800 0.087 0.000 2.222 227 Q HA 0.442 4.768 4.340 -0.024 0.000 0.252 227 Q C -0.689 175.541 176.000 0.383 0.000 0.926 227 Q CA -1.105 54.819 55.803 0.201 0.000 0.899 227 Q CB 1.519 30.323 28.738 0.111 0.000 1.250 227 Q HN 0.480 nan 8.270 nan 0.000 0.441 228 Q N 1.568 121.575 119.800 0.344 0.000 2.540 228 Q HA 0.091 4.417 4.340 -0.024 0.000 0.256 228 Q C -0.137 175.954 176.000 0.152 0.000 1.084 228 Q CA 0.064 56.009 55.803 0.236 0.000 0.956 228 Q CB 0.137 28.921 28.738 0.076 0.000 1.303 228 Q HN 0.596 nan 8.270 nan 0.000 0.509 229 N N 1.181 119.928 118.700 0.079 0.000 2.353 229 N HA -0.080 4.645 4.740 -0.024 0.000 0.248 229 N C 1.184 176.715 175.510 0.034 0.000 1.240 229 N CA 1.016 54.093 53.050 0.045 0.000 0.862 229 N CB 0.356 38.845 38.487 0.003 0.000 1.086 229 N HN 0.748 nan 8.380 nan 0.000 0.453 230 T N 1.644 116.217 114.554 0.030 0.000 2.622 230 T HA -0.149 4.187 4.350 -0.024 0.000 0.266 230 T C 0.788 175.494 174.700 0.010 0.000 1.047 230 T CA 1.333 63.445 62.100 0.021 0.000 1.159 230 T CB -0.082 68.797 68.868 0.017 0.000 0.863 230 T HN 0.286 nan 8.240 nan 0.000 0.422 231 K N 1.713 122.117 120.400 0.006 0.000 2.250 231 K HA 0.592 4.897 4.320 -0.024 0.000 0.280 231 K C -0.222 176.374 176.600 -0.006 0.000 1.098 231 K CA -0.164 56.123 56.287 0.000 0.000 0.916 231 K CB 0.478 32.978 32.500 0.001 0.000 1.209 231 K HN 0.540 nan 8.250 nan 0.000 0.461 232 M N 2.452 122.045 119.600 -0.011 0.000 2.288 232 M HA 0.244 4.710 4.480 -0.024 0.000 0.334 232 M C 1.811 178.098 176.300 -0.022 0.000 1.150 232 M CA -0.192 55.093 55.300 -0.024 0.000 1.118 232 M CB 1.133 33.715 32.600 -0.032 0.000 1.501 232 M HN 0.591 nan 8.290 nan 0.000 0.462 233 K N 0.054 120.437 120.400 -0.028 0.000 2.243 233 K HA -0.010 4.296 4.320 -0.024 0.000 0.201 233 K C -0.145 176.445 176.600 -0.017 0.000 1.051 233 K CA 1.146 57.422 56.287 -0.018 0.000 0.970 233 K CB 0.317 32.807 32.500 -0.017 0.000 0.755 233 K HN 0.553 nan 8.250 nan 0.000 0.465 234 D N 0.667 121.049 120.400 -0.029 0.000 2.823 234 D HA 0.148 4.774 4.640 -0.024 0.000 0.255 234 D C 0.289 176.568 176.300 -0.035 0.000 1.257 234 D CA -0.374 53.609 54.000 -0.028 0.000 0.803 234 D CB 0.752 41.530 40.800 -0.036 0.000 1.384 234 D HN 0.135 nan 8.370 nan 0.000 0.541 235 R N 1.785 122.265 120.500 -0.034 0.000 2.091 235 R HA -0.050 4.276 4.340 -0.024 0.000 0.238 235 R C 1.712 177.973 176.300 -0.065 0.000 1.136 235 R CA 1.245 57.320 56.100 -0.042 0.000 0.959 235 R CB 0.053 30.334 30.300 -0.032 0.000 0.856 235 R HN 0.412 nan 8.270 nan 0.000 0.437 236 I N 0.072 120.598 120.570 -0.074 0.000 2.286 236 I HA -0.167 3.989 4.170 -0.024 0.000 0.248 236 I C 2.412 178.396 176.117 -0.222 0.000 1.115 236 I CA 1.359 62.574 61.300 -0.142 0.000 1.392 236 I CB -0.615 37.323 38.000 -0.103 0.000 1.065 236 I HN 0.420 nan 8.210 nan 0.000 0.418 237 G N 0.629 109.379 108.800 -0.084 0.000 2.462 237 G HA2 -0.294 3.652 3.960 -0.024 0.000 0.220 237 G HA3 -0.294 3.652 3.960 -0.024 0.000 0.220 237 G C 1.727 176.691 174.900 0.107 0.000 1.121 237 G CA 1.498 46.621 45.100 0.039 0.000 0.758 237 G HN 0.488 nan 8.290 nan 0.000 0.559 238 T N -1.441 113.125 114.554 0.020 0.000 2.951 238 T HA 0.285 4.621 4.350 -0.024 0.000 0.268 238 T C 2.528 177.252 174.700 0.040 0.000 1.073 238 T CA 1.387 63.537 62.100 0.084 0.000 1.134 238 T CB -0.211 68.663 68.868 0.010 0.000 0.884 238 T HN 0.303 nan 8.240 nan 0.000 0.479 239 A N 0.588 123.326 122.820 -0.136 0.000 2.019 239 A HA 0.020 4.326 4.320 -0.024 0.000 0.219 239 A C 2.043 179.511 177.584 -0.193 0.000 1.164 239 A CA 1.125 53.047 52.037 -0.192 0.000 0.644 239 A CB -1.247 17.583 19.000 -0.282 0.000 0.805 239 A HN 0.694 nan 8.150 nan 0.000 0.449 240 Y N -2.152 118.026 120.300 -0.202 0.000 2.315 240 Y HA -0.254 4.283 4.550 -0.022 0.000 0.288 240 Y C 1.813 177.454 175.900 -0.432 0.000 1.154 240 Y CA 1.569 59.415 58.100 -0.423 0.000 1.229 240 Y CB -0.271 37.679 38.460 -0.850 0.000 0.980 240 Y HN 0.491 nan 8.280 nan 0.000 0.540 241 Y N -1.435 119.004 120.300 0.232 0.000 2.442 241 Y HA 0.260 4.795 4.550 -0.025 0.000 0.250 241 Y C 0.556 176.583 175.900 0.211 0.000 1.113 241 Y CA -0.931 57.297 58.100 0.213 0.000 1.273 241 Y CB 0.125 38.657 38.460 0.119 0.000 1.138 241 Y HN -0.132 nan 8.280 nan 0.000 0.522 242 I N 1.353 122.036 120.570 0.188 0.000 2.556 242 I HA 0.179 4.335 4.170 -0.024 0.000 0.284 242 I C 0.616 176.636 176.117 -0.163 0.000 1.114 242 I CA -0.525 60.791 61.300 0.027 0.000 1.418 242 I CB 0.663 38.630 38.000 -0.054 0.000 1.394 242 I HN 0.091 nan 8.210 nan 0.000 0.552 243 A N 8.701 131.313 122.820 -0.347 0.000 2.425 243 A HA 0.336 4.642 4.320 -0.024 0.000 0.249 243 A C -1.590 175.513 177.584 -0.802 0.000 1.084 243 A CA -1.190 50.267 52.037 -0.967 0.000 0.781 243 A CB -0.047 18.575 19.000 -0.630 0.000 1.019 243 A HN 0.551 nan 8.150 nan 0.000 0.490 244 P HA -0.222 nan 4.420 nan 0.000 0.216 244 P C 1.296 178.305 177.300 -0.484 0.000 1.153 244 P CA 1.710 64.394 63.100 -0.694 0.000 0.858 244 P CB 0.076 31.290 31.700 -0.810 0.000 0.789 245 E N 0.035 119.929 120.200 -0.511 0.000 2.204 245 E HA -0.091 4.245 4.350 -0.024 0.000 0.194 245 E C 1.827 178.324 176.600 -0.172 0.000 0.989 245 E CA 1.103 57.321 56.400 -0.303 0.000 0.824 245 E CB -1.431 28.111 29.700 -0.263 0.000 0.756 245 E HN 0.095 nan 8.360 nan 0.000 0.477 246 V N 2.037 121.840 119.914 -0.186 0.000 2.343 246 V HA -0.239 3.867 4.120 -0.024 0.000 0.247 246 V C 2.722 178.753 176.094 -0.106 0.000 1.051 246 V CA 1.557 63.793 62.300 -0.107 0.000 1.036 246 V CB -0.610 31.121 31.823 -0.153 0.000 0.654 246 V HN 0.198 nan 8.190 nan 0.000 0.451 247 L N -0.397 120.732 121.223 -0.156 0.000 2.127 247 L HA -0.178 4.148 4.340 -0.024 0.000 0.211 247 L C 2.610 179.428 176.870 -0.087 0.000 1.089 247 L CA 1.564 56.331 54.840 -0.122 0.000 0.757 247 L CB -0.599 41.369 42.059 -0.153 0.000 0.899 247 L HN 0.266 nan 8.230 nan 0.000 0.434 248 R N -0.073 120.370 120.500 -0.095 0.000 2.299 248 R HA 0.069 4.395 4.340 -0.024 0.000 0.197 248 R C 1.283 177.562 176.300 -0.036 0.000 0.971 248 R CA 0.642 56.703 56.100 -0.064 0.000 1.030 248 R CB 0.082 30.337 30.300 -0.076 0.000 0.932 248 R HN 0.487 nan 8.270 nan 0.000 0.477 249 G N 1.393 110.182 108.800 -0.018 0.000 2.132 249 G HA2 -0.243 3.702 3.960 -0.024 0.000 0.234 249 G HA3 -0.243 3.702 3.960 -0.024 0.000 0.234 249 G C 0.172 175.092 174.900 0.035 0.000 0.989 249 G CA 0.441 45.554 45.100 0.022 0.000 0.676 249 G HN 0.370 nan 8.290 nan 0.000 0.522 250 T N -1.601 112.965 114.554 0.019 0.000 3.133 250 T HA 0.594 4.930 4.350 -0.024 0.000 0.368 250 T C -0.468 174.215 174.700 -0.028 0.000 1.190 250 T CA -0.241 61.838 62.100 -0.035 0.000 1.282 250 T CB 0.465 69.297 68.868 -0.061 0.000 1.042 250 T HN 1.410 nan 8.240 nan 0.000 0.536 251 Y N 0.672 120.923 120.300 -0.082 0.000 2.549 251 Y HA 0.879 5.415 4.550 -0.023 0.000 0.339 251 Y C -0.591 175.267 175.900 -0.071 0.000 1.053 251 Y CA -1.142 56.907 58.100 -0.086 0.000 1.105 251 Y CB 1.586 40.001 38.460 -0.076 0.000 1.258 251 Y HN 0.525 nan 8.280 nan 0.000 0.478 252 D N -0.127 120.269 120.400 -0.006 0.000 2.867 252 D HA 0.116 4.742 4.640 -0.024 0.000 0.308 252 D C 0.748 177.087 176.300 0.065 0.000 1.202 252 D CA -0.313 53.651 54.000 -0.060 0.000 1.035 252 D CB 0.039 40.769 40.800 -0.117 0.000 1.427 252 D HN 0.641 nan 8.370 nan 0.000 0.570 253 E N 0.305 120.457 120.200 -0.080 0.000 2.267 253 E HA -0.208 4.128 4.350 -0.024 0.000 0.197 253 E C 0.981 177.544 176.600 -0.063 0.000 0.998 253 E CA 0.933 57.174 56.400 -0.264 0.000 0.830 253 E CB -0.286 28.937 29.700 -0.794 0.000 0.751 253 E HN 0.317 nan 8.360 nan 0.000 0.491 254 K N 0.980 121.386 120.400 0.010 0.000 2.280 254 K HA -0.093 4.213 4.320 -0.024 0.000 0.202 254 K C 2.375 179.060 176.600 0.141 0.000 1.047 254 K CA 1.136 57.478 56.287 0.091 0.000 0.942 254 K CB -0.993 31.542 32.500 0.058 0.000 0.739 254 K HN 0.532 nan 8.250 nan 0.000 0.457 255 C N 0.578 119.946 119.300 0.114 0.000 2.419 255 C HA -0.032 4.414 4.460 -0.024 0.000 0.281 255 C C 1.817 176.916 174.990 0.181 0.000 1.336 255 C CA 0.339 59.419 59.018 0.103 0.000 1.770 255 C CB -0.544 27.218 27.740 0.036 0.000 1.929 255 C HN 0.285 nan 8.230 nan 0.000 0.509 256 D N 1.307 121.839 120.400 0.221 0.000 2.183 256 D HA -0.030 4.596 4.640 -0.024 0.000 0.203 256 D C 2.430 178.869 176.300 0.233 0.000 0.969 256 D CA 1.124 55.258 54.000 0.224 0.000 0.842 256 D CB -0.219 40.772 40.800 0.319 0.000 0.957 256 D HN 0.475 nan 8.370 nan 0.000 0.484 257 V N 1.049 121.117 119.914 0.256 0.000 2.295 257 V HA -0.199 3.907 4.120 -0.024 0.000 0.246 257 V C 2.226 178.447 176.094 0.211 0.000 1.049 257 V CA 1.280 63.695 62.300 0.191 0.000 1.024 257 V CB -0.503 31.409 31.823 0.149 0.000 0.648 257 V HN 0.380 nan 8.190 nan 0.000 0.447 258 W N 1.237 122.574 121.300 0.061 0.000 2.333 258 W HA -0.234 4.412 4.660 -0.023 0.000 0.316 258 W C 2.549 179.117 176.519 0.081 0.000 1.215 258 W CA 2.332 59.705 57.345 0.048 0.000 1.278 258 W CB -0.565 28.898 29.460 0.004 0.000 1.154 258 W HN 0.333 nan 8.180 nan 0.000 0.486 259 S N 0.934 116.867 115.700 0.388 0.000 2.370 259 S HA -0.161 4.295 4.470 -0.024 0.000 0.226 259 S C 2.105 176.814 174.600 0.181 0.000 1.033 259 S CA 1.762 60.141 58.200 0.298 0.000 1.011 259 S CB -0.854 62.462 63.200 0.195 0.000 0.852 259 S HN 0.371 nan 8.310 nan 0.000 0.457 260 A N 1.391 124.307 122.820 0.160 0.000 1.972 260 A HA 0.095 4.401 4.320 -0.024 0.000 0.219 260 A C 2.291 179.973 177.584 0.163 0.000 1.169 260 A CA 1.627 53.771 52.037 0.179 0.000 0.635 260 A CB -1.256 17.928 19.000 0.305 0.000 0.810 260 A HN 0.521 nan 8.150 nan 0.000 0.446 261 G N -0.564 108.283 108.800 0.078 0.000 2.402 261 G HA2 -0.076 3.869 3.960 -0.024 0.000 0.216 261 G HA3 -0.076 3.869 3.960 -0.024 0.000 0.216 261 G C 1.485 176.355 174.900 -0.051 0.000 1.162 261 G CA 1.167 46.254 45.100 -0.023 0.000 0.777 261 G HN 0.302 nan 8.290 nan 0.000 0.539 262 V N 1.236 121.100 119.914 -0.083 0.000 2.343 262 V HA -0.154 3.951 4.120 -0.024 0.000 0.247 262 V C 2.790 178.993 176.094 0.182 0.000 1.051 262 V CA 1.526 63.822 62.300 -0.007 0.000 1.036 262 V CB -0.408 31.461 31.823 0.077 0.000 0.654 262 V HN 0.390 nan 8.190 nan 0.000 0.451 263 I N -0.444 120.261 120.570 0.225 0.000 2.163 263 I HA -0.265 3.891 4.170 -0.024 0.000 0.243 263 I C 2.406 178.596 176.117 0.122 0.000 1.085 263 I CA 1.478 62.893 61.300 0.191 0.000 1.347 263 I CB -0.427 37.616 38.000 0.071 0.000 1.044 263 I HN 0.312 nan 8.210 nan 0.000 0.408 264 L N 0.102 121.386 121.223 0.102 0.000 2.046 264 L HA -0.260 4.066 4.340 -0.024 0.000 0.208 264 L C 2.452 179.405 176.870 0.140 0.000 1.077 264 L CA 1.815 56.696 54.840 0.068 0.000 0.747 264 L CB -0.963 41.130 42.059 0.058 0.000 0.896 264 L HN 0.244 nan 8.230 nan 0.000 0.432 265 Y N -0.204 120.150 120.300 0.090 0.000 2.128 265 Y HA -0.279 4.257 4.550 -0.024 0.000 0.284 265 Y C 2.356 178.366 175.900 0.185 0.000 1.154 265 Y CA 2.218 60.462 58.100 0.242 0.000 1.149 265 Y CB -0.110 38.412 38.460 0.103 0.000 0.976 265 Y HN 0.217 nan 8.280 nan 0.000 0.505 266 I N -0.301 120.485 120.570 0.361 0.000 2.252 266 I HA -0.325 3.831 4.170 -0.024 0.000 0.245 266 I C 2.222 178.410 176.117 0.117 0.000 1.102 266 I CA 1.048 62.489 61.300 0.235 0.000 1.385 266 I CB -0.398 37.743 38.000 0.235 0.000 1.064 266 I HN 0.277 nan 8.210 nan 0.000 0.414 267 L N 0.139 121.406 121.223 0.073 0.000 2.042 267 L HA -0.232 4.094 4.340 -0.024 0.000 0.210 267 L C 2.463 179.388 176.870 0.091 0.000 1.076 267 L CA 1.474 56.341 54.840 0.045 0.000 0.749 267 L CB -0.465 41.480 42.059 -0.189 0.000 0.893 267 L HN 0.303 nan 8.230 nan 0.000 0.432 268 L N -1.025 120.166 121.223 -0.054 0.000 2.162 268 L HA -0.081 4.244 4.340 -0.024 0.000 0.205 268 L C 2.621 179.218 176.870 -0.454 0.000 1.086 268 L CA 1.299 56.011 54.840 -0.214 0.000 0.778 268 L CB -0.237 41.655 42.059 -0.278 0.000 0.928 268 L HN 0.336 nan 8.230 nan 0.000 0.446 269 S N -1.474 113.898 115.700 -0.548 0.000 2.502 269 S HA 0.171 4.627 4.470 -0.024 0.000 0.215 269 S C 1.559 175.989 174.600 -0.283 0.000 1.009 269 S CA 0.449 58.255 58.200 -0.657 0.000 0.908 269 S CB 0.817 63.457 63.200 -0.932 0.000 0.801 269 S HN 0.453 nan 8.310 nan 0.000 0.505 270 G N 1.300 110.028 108.800 -0.120 0.000 2.162 270 G HA2 -0.220 3.726 3.960 -0.024 0.000 0.260 270 G HA3 -0.220 3.726 3.960 -0.024 0.000 0.260 270 G C 0.208 175.109 174.900 0.001 0.000 0.976 270 G CA 0.689 45.762 45.100 -0.047 0.000 0.655 270 G HN 1.526 nan 8.290 nan 0.000 0.533 271 T N -2.030 112.560 114.554 0.061 0.000 2.909 271 T HA 0.760 5.096 4.350 -0.024 0.000 0.299 271 T C -3.230 171.591 174.700 0.201 0.000 1.073 271 T CA -1.434 60.726 62.100 0.100 0.000 0.999 271 T CB 3.811 72.734 68.868 0.092 0.000 1.098 271 T HN 0.105 nan 8.240 nan 0.000 0.477 272 P HA 0.330 nan 4.420 nan 0.000 0.278 272 P C -2.058 175.158 177.300 -0.139 0.000 1.238 272 P CA -1.787 61.269 63.100 -0.073 0.000 0.794 272 P CB 0.905 32.420 31.700 -0.308 0.000 0.955 273 P HA -0.015 nan 4.420 nan 0.000 0.217 273 P C -0.133 176.640 177.300 -0.879 0.000 1.151 273 P CA 1.227 63.583 63.100 -1.241 0.000 0.828 273 P CB 0.102 30.573 31.700 -2.047 0.000 0.788 274 F N 0.639 120.522 119.950 -0.112 0.000 2.375 274 F HA 0.377 4.890 4.527 -0.023 0.000 0.361 274 F C 0.420 176.263 175.800 0.072 0.000 1.117 274 F CA -1.343 56.608 58.000 -0.083 0.000 1.037 274 F CB 0.806 39.775 39.000 -0.051 0.000 1.192 274 F HN -0.090 nan 8.300 nan 0.000 0.452 275 Y N 0.545 120.960 120.300 0.193 0.000 2.662 275 Y HA 1.031 5.568 4.550 -0.021 0.000 0.335 275 Y C -0.062 175.930 175.900 0.155 0.000 1.066 275 Y CA -2.152 56.080 58.100 0.219 0.000 1.116 275 Y CB 1.643 40.177 38.460 0.124 0.000 1.308 275 Y HN 0.776 nan 8.280 nan 0.000 0.502 276 G N 0.149 109.182 108.800 0.389 0.000 2.339 276 G HA2 0.159 4.105 3.960 -0.024 0.000 0.302 276 G HA3 0.159 4.105 3.960 -0.024 0.000 0.302 276 G C -1.026 173.981 174.900 0.178 0.000 1.425 276 G CA -1.029 44.202 45.100 0.219 0.000 0.899 276 G HN 0.610 nan 8.290 nan 0.000 0.619 277 K N -0.329 120.149 120.400 0.130 0.000 2.426 277 K HA 0.117 4.423 4.320 -0.024 0.000 0.193 277 K C 0.606 177.249 176.600 0.071 0.000 1.028 277 K CA 1.109 57.459 56.287 0.105 0.000 1.047 277 K CB 0.048 32.603 32.500 0.092 0.000 0.821 277 K HN 0.619 nan 8.250 nan 0.000 0.513 278 N N -1.886 116.846 118.700 0.052 0.000 3.020 278 N HA -0.019 4.707 4.740 -0.024 0.000 0.248 278 N C 0.086 175.591 175.510 -0.010 0.000 1.480 278 N CA -0.830 52.237 53.050 0.028 0.000 0.874 278 N CB 0.751 39.271 38.487 0.055 0.000 1.433 278 N HN -0.180 nan 8.380 nan 0.000 0.530 279 E N -0.753 119.434 120.200 -0.022 0.000 2.058 279 E HA -0.290 4.046 4.350 -0.024 0.000 0.194 279 E C 0.948 177.538 176.600 -0.017 0.000 0.997 279 E CA 1.322 57.687 56.400 -0.059 0.000 0.801 279 E CB -0.202 29.474 29.700 -0.040 0.000 0.746 279 E HN 0.571 nan 8.360 nan 0.000 0.450 280 Y N 1.968 122.227 120.300 -0.069 0.000 2.081 280 Y HA -0.278 4.257 4.550 -0.024 0.000 0.280 280 Y C 1.878 177.744 175.900 -0.057 0.000 1.163 280 Y CA 2.363 60.429 58.100 -0.057 0.000 1.135 280 Y CB -0.373 38.063 38.460 -0.039 0.000 0.970 280 Y HN 0.100 nan 8.280 nan 0.000 0.498 281 D N 0.128 120.508 120.400 -0.033 0.000 2.117 281 D HA -0.189 4.437 4.640 -0.024 0.000 0.197 281 D C 2.306 178.501 176.300 -0.175 0.000 0.987 281 D CA 1.904 55.830 54.000 -0.123 0.000 0.829 281 D CB -0.379 40.434 40.800 0.022 0.000 0.961 281 D HN 0.486 nan 8.370 nan 0.000 0.460 282 I N 0.308 120.797 120.570 -0.136 0.000 2.179 282 I HA -0.226 3.930 4.170 -0.024 0.000 0.242 282 I C 2.335 178.350 176.117 -0.170 0.000 1.088 282 I CA 0.731 61.948 61.300 -0.138 0.000 1.357 282 I CB -0.178 37.689 38.000 -0.221 0.000 1.051 282 I HN -0.024 nan 8.210 nan 0.000 0.409 283 L N 0.286 121.384 121.223 -0.207 0.000 2.141 283 L HA -0.178 4.147 4.340 -0.024 0.000 0.209 283 L C 2.524 179.241 176.870 -0.256 0.000 1.094 283 L CA 0.891 55.601 54.840 -0.215 0.000 0.763 283 L CB -0.594 41.356 42.059 -0.180 0.000 0.908 283 L HN 0.153 nan 8.230 nan 0.000 0.437 284 K N 0.477 120.666 120.400 -0.353 0.000 2.097 284 K HA -0.127 4.179 4.320 -0.024 0.000 0.206 284 K C 2.132 178.605 176.600 -0.212 0.000 1.049 284 K CA 1.319 57.401 56.287 -0.341 0.000 0.933 284 K CB -0.385 31.833 32.500 -0.470 0.000 0.717 284 K HN 0.335 nan 8.250 nan 0.000 0.442 285 R N 0.185 120.579 120.500 -0.177 0.000 2.073 285 R HA -0.003 4.323 4.340 -0.024 0.000 0.229 285 R C 2.319 178.566 176.300 -0.089 0.000 1.120 285 R CA 0.918 56.975 56.100 -0.071 0.000 0.967 285 R CB -0.494 29.781 30.300 -0.041 0.000 0.862 285 R HN -0.076 nan 8.270 nan 0.000 0.436 286 V N 1.728 121.486 119.914 -0.260 0.000 2.332 286 V HA -0.289 3.817 4.120 -0.024 0.000 0.248 286 V C 2.409 178.318 176.094 -0.309 0.000 1.055 286 V CA 2.213 64.182 62.300 -0.552 0.000 1.038 286 V CB -0.584 30.985 31.823 -0.424 0.000 0.651 286 V HN 0.450 nan 8.190 nan 0.000 0.450 287 E N 0.728 120.812 120.200 -0.194 0.000 2.153 287 E HA -0.255 4.081 4.350 -0.024 0.000 0.194 287 E C 2.170 178.769 176.600 -0.002 0.000 0.988 287 E CA 1.872 58.217 56.400 -0.091 0.000 0.811 287 E CB -0.166 29.466 29.700 -0.114 0.000 0.746 287 E HN 0.776 nan 8.360 nan 0.000 0.466 288 T N -3.467 111.042 114.554 -0.075 0.000 3.014 288 T HA 0.171 4.507 4.350 -0.024 0.000 0.263 288 T C 1.665 176.255 174.700 -0.184 0.000 1.078 288 T CA 0.957 62.967 62.100 -0.150 0.000 1.135 288 T CB 0.024 68.825 68.868 -0.112 0.000 0.895 288 T HN 0.403 nan 8.240 nan 0.000 0.480 289 G N 1.491 110.330 108.800 0.065 0.000 2.179 289 G HA2 -0.243 3.703 3.960 -0.024 0.000 0.260 289 G HA3 -0.243 3.703 3.960 -0.024 0.000 0.260 289 G C -0.028 175.171 174.900 0.498 0.000 0.977 289 G CA 0.205 45.525 45.100 0.367 0.000 0.641 289 G HN 0.683 nan 8.290 nan 0.000 0.533 290 K N 0.207 120.786 120.400 0.298 0.000 2.258 290 K HA 0.586 4.892 4.320 -0.024 0.000 0.284 290 K C -0.026 176.692 176.600 0.198 0.000 1.051 290 K CA -0.261 56.110 56.287 0.140 0.000 0.923 290 K CB 0.727 33.221 32.500 -0.011 0.000 1.046 290 K HN 0.621 nan 8.250 nan 0.000 0.474 291 Y N -0.615 119.613 120.300 -0.121 0.000 2.689 291 Y HA 0.768 5.304 4.550 -0.024 0.000 0.333 291 Y C -1.486 174.199 175.900 -0.357 0.000 1.190 291 Y CA -1.365 56.517 58.100 -0.365 0.000 1.063 291 Y CB 1.176 39.146 38.460 -0.816 0.000 1.294 291 Y HN 0.513 nan 8.280 nan 0.000 0.466 292 A N 0.406 122.993 122.820 -0.388 0.000 2.594 292 A HA 0.743 5.049 4.320 -0.024 0.000 0.291 292 A C -1.945 175.402 177.584 -0.395 0.000 1.105 292 A CA -0.929 50.844 52.037 -0.440 0.000 0.694 292 A CB 0.754 19.647 19.000 -0.178 0.000 1.291 292 A HN 0.798 nan 8.150 nan 0.000 0.410 293 F N 0.465 120.271 119.950 -0.241 0.000 2.963 293 F HA 0.217 4.729 4.527 -0.025 0.000 0.321 293 F C 0.502 176.252 175.800 -0.084 0.000 1.234 293 F CA -0.286 57.386 58.000 -0.547 0.000 1.296 293 F CB 0.893 39.465 39.000 -0.712 0.000 0.981 293 F HN 0.549 nan 8.300 nan 0.000 0.507 294 D N 0.194 120.696 120.400 0.170 0.000 2.333 294 D HA 0.058 4.684 4.640 -0.024 0.000 0.208 294 D C 0.988 177.414 176.300 0.210 0.000 0.984 294 D CA 0.510 54.606 54.000 0.159 0.000 0.873 294 D CB 0.341 41.191 40.800 0.083 0.000 0.935 294 D HN 0.085 nan 8.370 nan 0.000 0.521 295 L N 2.266 123.681 121.223 0.321 0.000 2.506 295 L HA 0.031 4.357 4.340 -0.024 0.000 0.281 295 L C -0.950 176.024 176.870 0.173 0.000 1.228 295 L CA -0.752 54.225 54.840 0.228 0.000 0.850 295 L CB -0.171 42.035 42.059 0.245 0.000 1.110 295 L HN -0.086 nan 8.230 nan 0.000 0.496 296 P HA -0.210 nan 4.420 nan 0.000 0.218 296 P C 1.071 178.365 177.300 -0.010 0.000 1.146 296 P CA 1.099 64.222 63.100 0.038 0.000 0.813 296 P CB 0.275 31.979 31.700 0.006 0.000 0.778 297 Q N -1.424 118.327 119.800 -0.082 0.000 2.234 297 Q HA -0.150 4.176 4.340 -0.024 0.000 0.206 297 Q C 1.648 177.415 176.000 -0.388 0.000 0.980 297 Q CA 1.601 57.245 55.803 -0.266 0.000 0.869 297 Q CB -0.810 27.691 28.738 -0.395 0.000 0.912 297 Q HN 0.440 nan 8.270 nan 0.000 0.436 298 W N -0.924 120.352 121.300 -0.040 0.000 3.256 298 W HA 0.149 4.799 4.660 -0.017 0.000 0.269 298 W C 1.957 178.443 176.519 -0.055 0.000 1.310 298 W CA -0.423 56.885 57.345 -0.061 0.000 1.673 298 W CB 0.266 29.723 29.460 -0.004 0.000 1.115 298 W HN 0.004 nan 8.180 nan 0.000 0.686 299 R N 0.944 121.515 120.500 0.118 0.000 2.105 299 R HA -0.147 4.178 4.340 -0.024 0.000 0.239 299 R C 1.906 178.240 176.300 0.057 0.000 1.135 299 R CA 2.199 58.350 56.100 0.084 0.000 0.967 299 R CB -0.770 29.558 30.300 0.046 0.000 0.861 299 R HN 0.123 nan 8.270 nan 0.000 0.442 300 T N -2.553 112.020 114.554 0.032 0.000 3.132 300 T HA 0.361 4.697 4.350 -0.024 0.000 0.274 300 T C 0.394 175.116 174.700 0.037 0.000 1.011 300 T CA -0.598 61.519 62.100 0.027 0.000 0.899 300 T CB -0.008 68.866 68.868 0.010 0.000 1.089 300 T HN -0.083 nan 8.240 nan 0.000 0.543 301 I N 4.013 124.612 120.570 0.048 0.000 2.575 301 I HA 0.244 4.400 4.170 -0.024 0.000 0.285 301 I C 1.182 177.337 176.117 0.063 0.000 1.085 301 I CA -0.266 61.073 61.300 0.065 0.000 1.403 301 I CB 0.945 39.013 38.000 0.112 0.000 1.409 301 I HN 0.465 nan 8.210 nan 0.000 0.557 302 S N 4.185 119.940 115.700 0.091 0.000 2.568 302 S HA 0.030 4.485 4.470 -0.024 0.000 0.282 302 S C 0.822 175.424 174.600 0.005 0.000 1.338 302 S CA -0.515 57.743 58.200 0.096 0.000 1.045 302 S CB 0.961 64.296 63.200 0.225 0.000 0.873 302 S HN 0.535 nan 8.310 nan 0.000 0.516 303 D N 1.330 121.737 120.400 0.011 0.000 2.182 303 D HA -0.102 4.524 4.640 -0.024 0.000 0.201 303 D C 1.228 177.520 176.300 -0.012 0.000 0.986 303 D CA 1.294 55.276 54.000 -0.030 0.000 0.847 303 D CB -0.314 40.488 40.800 0.005 0.000 0.942 303 D HN 0.645 nan 8.370 nan 0.000 0.467 304 D N 0.267 120.720 120.400 0.088 0.000 2.117 304 D HA -0.084 4.542 4.640 -0.024 0.000 0.197 304 D C 2.034 178.341 176.300 0.012 0.000 0.987 304 D CA 1.228 55.349 54.000 0.202 0.000 0.829 304 D CB -0.272 40.757 40.800 0.381 0.000 0.961 304 D HN 0.130 nan 8.370 nan 0.000 0.460 305 A N 1.007 123.633 122.820 -0.324 0.000 1.877 305 A HA -0.225 4.081 4.320 -0.024 0.000 0.216 305 A C 2.055 179.311 177.584 -0.547 0.000 1.186 305 A CA 1.612 53.123 52.037 -0.875 0.000 0.620 305 A CB -0.402 18.086 19.000 -0.853 0.000 0.822 305 A HN 0.165 nan 8.150 nan 0.000 0.443 306 K N -0.693 119.425 120.400 -0.469 0.000 2.097 306 K HA -0.177 4.129 4.320 -0.024 0.000 0.206 306 K C 1.816 178.240 176.600 -0.293 0.000 1.049 306 K CA 1.521 57.394 56.287 -0.689 0.000 0.933 306 K CB -0.250 31.682 32.500 -0.946 0.000 0.717 306 K HN 0.609 nan 8.250 nan 0.000 0.442 307 D N 0.813 121.126 120.400 -0.145 0.000 2.104 307 D HA -0.186 4.440 4.640 -0.024 0.000 0.194 307 D C 1.813 178.101 176.300 -0.021 0.000 0.994 307 D CA 0.747 54.758 54.000 0.019 0.000 0.830 307 D CB 0.056 40.955 40.800 0.165 0.000 0.959 307 D HN -0.009 nan 8.370 nan 0.000 0.452 308 L N 0.464 121.523 121.223 -0.273 0.000 2.017 308 L HA -0.067 4.259 4.340 -0.024 0.000 0.208 308 L C 2.075 178.839 176.870 -0.177 0.000 1.073 308 L CA 1.574 56.132 54.840 -0.471 0.000 0.745 308 L CB -0.663 40.972 42.059 -0.708 0.000 0.894 308 L HN 0.238 nan 8.230 nan 0.000 0.432 309 I N -0.757 119.732 120.570 -0.135 0.000 2.208 309 I HA -0.310 3.846 4.170 -0.024 0.000 0.245 309 I C 2.657 178.816 176.117 0.071 0.000 1.097 309 I CA 1.217 62.514 61.300 -0.005 0.000 1.363 309 I CB -0.380 37.683 38.000 0.105 0.000 1.051 309 I HN 0.264 nan 8.210 nan 0.000 0.413 310 R N 0.861 121.469 120.500 0.179 0.000 2.091 310 R HA -0.180 4.146 4.340 -0.024 0.000 0.238 310 R C 2.294 178.680 176.300 0.143 0.000 1.136 310 R CA 1.382 57.623 56.100 0.235 0.000 0.959 310 R CB -0.283 30.158 30.300 0.235 0.000 0.856 310 R HN 0.384 nan 8.270 nan 0.000 0.437 311 K N 0.120 120.575 120.400 0.093 0.000 2.097 311 K HA -0.067 4.239 4.320 -0.024 0.000 0.205 311 K C 2.120 178.762 176.600 0.070 0.000 1.050 311 K CA 1.413 57.752 56.287 0.088 0.000 0.938 311 K CB -0.015 32.535 32.500 0.083 0.000 0.718 311 K HN 0.147 nan 8.250 nan 0.000 0.442 312 M N 0.342 119.953 119.600 0.018 0.000 2.200 312 M HA -0.070 4.396 4.480 -0.024 0.000 0.265 312 M C 1.250 177.534 176.300 -0.027 0.000 1.066 312 M CA 1.233 56.533 55.300 0.001 0.000 1.127 312 M CB 0.073 32.653 32.600 -0.034 0.000 1.379 312 M HN 0.040 nan 8.290 nan 0.000 0.420 313 L N 0.324 121.464 121.223 -0.139 0.000 2.783 313 L HA 0.149 4.475 4.340 -0.024 0.000 0.236 313 L C 0.031 176.993 176.870 0.154 0.000 1.225 313 L CA -0.407 54.209 54.840 -0.373 0.000 1.026 313 L CB -0.777 40.810 42.059 -0.786 0.000 1.314 313 L HN 0.057 nan 8.230 nan 0.000 0.489 314 T N 0.064 114.774 114.554 0.261 0.000 2.853 314 T HA -0.053 4.283 4.350 -0.024 0.000 0.298 314 T C 0.859 175.824 174.700 0.441 0.000 0.978 314 T CA 0.036 62.331 62.100 0.325 0.000 1.152 314 T CB 0.866 69.870 68.868 0.227 0.000 0.914 314 T HN 0.146 nan 8.240 nan 0.000 0.539 315 F N 3.160 123.249 119.950 0.232 0.000 2.075 315 F HA -0.076 4.437 4.527 -0.024 0.000 0.297 315 F C 1.497 177.234 175.800 -0.106 0.000 1.113 315 F CA 1.262 59.299 58.000 0.061 0.000 1.218 315 F CB 0.044 38.964 39.000 -0.133 0.000 0.984 315 F HN 0.577 nan 8.300 nan 0.000 0.472 316 H N 2.176 121.310 119.070 0.108 0.000 2.742 316 H HA 0.135 4.677 4.556 -0.023 0.000 0.302 316 H C -1.480 173.830 175.328 -0.030 0.000 1.069 316 H CA -1.914 54.112 56.048 -0.036 0.000 1.446 316 H CB 0.511 30.321 29.762 0.081 0.000 1.462 316 H HN 0.131 nan 8.280 nan 0.000 0.499 317 P HA -0.141 nan 4.420 nan 0.000 0.221 317 P C 1.438 178.769 177.300 0.052 0.000 1.150 317 P CA 1.074 64.186 63.100 0.021 0.000 0.800 317 P CB 0.265 31.942 31.700 -0.039 0.000 0.787 318 S N -0.170 115.561 115.700 0.051 0.000 2.419 318 S HA -0.075 4.381 4.470 -0.024 0.000 0.233 318 S C 1.845 176.481 174.600 0.060 0.000 1.016 318 S CA 0.877 59.099 58.200 0.037 0.000 0.974 318 S CB -1.437 61.769 63.200 0.011 0.000 0.786 318 S HN 0.135 nan 8.310 nan 0.000 0.492 319 L N 0.163 121.447 121.223 0.102 0.000 2.607 319 L HA 0.330 4.656 4.340 -0.024 0.000 0.228 319 L C 1.397 178.338 176.870 0.118 0.000 1.123 319 L CA -0.210 54.699 54.840 0.113 0.000 0.890 319 L CB -0.088 42.065 42.059 0.156 0.000 1.103 319 L HN 0.200 nan 8.230 nan 0.000 0.468 320 R N 1.975 122.545 120.500 0.117 0.000 2.410 320 R HA 0.333 4.659 4.340 -0.024 0.000 0.288 320 R C 0.198 176.554 176.300 0.093 0.000 1.051 320 R CA -0.549 55.624 56.100 0.123 0.000 1.021 320 R CB 0.890 31.278 30.300 0.148 0.000 1.032 320 R HN 0.083 nan 8.270 nan 0.000 0.481 321 I N 0.437 121.057 120.570 0.083 0.000 2.993 321 I HA 0.142 4.298 4.170 -0.024 0.000 0.286 321 I C 0.558 176.705 176.117 0.050 0.000 1.215 321 I CA -0.612 60.724 61.300 0.059 0.000 1.393 321 I CB 0.717 38.746 38.000 0.048 0.000 1.371 321 I HN 0.621 nan 8.210 nan 0.000 0.602 322 T N 1.935 116.515 114.554 0.043 0.000 2.849 322 T HA 0.492 4.828 4.350 -0.024 0.000 0.284 322 T C 1.111 175.818 174.700 0.013 0.000 1.004 322 T CA -0.257 61.877 62.100 0.056 0.000 1.021 322 T CB 1.585 70.490 68.868 0.060 0.000 1.013 322 T HN 0.827 nan 8.240 nan 0.000 0.527 323 A N 1.290 124.140 122.820 0.050 0.000 1.902 323 A HA -0.019 4.287 4.320 -0.024 0.000 0.217 323 A C 2.481 180.027 177.584 -0.064 0.000 1.181 323 A CA 2.071 54.077 52.037 -0.052 0.000 0.623 323 A CB -1.788 17.211 19.000 -0.002 0.000 0.818 323 A HN 0.934 nan 8.150 nan 0.000 0.443 324 T N 0.168 114.732 114.554 0.016 0.000 2.720 324 T HA -0.213 4.122 4.350 -0.024 0.000 0.268 324 T C 2.025 176.739 174.700 0.023 0.000 1.037 324 T CA 1.855 63.975 62.100 0.033 0.000 1.144 324 T CB -0.295 68.603 68.868 0.049 0.000 0.864 324 T HN 0.644 nan 8.240 nan 0.000 0.444 325 Q N -0.181 119.627 119.800 0.014 0.000 2.119 325 Q HA -0.078 4.248 4.340 -0.024 0.000 0.201 325 Q C 2.712 178.728 176.000 0.026 0.000 0.972 325 Q CA 1.200 57.023 55.803 0.033 0.000 0.847 325 Q CB -0.461 28.302 28.738 0.042 0.000 0.903 325 Q HN 0.539 nan 8.270 nan 0.000 0.433 326 C N 0.515 119.747 119.300 -0.113 0.000 2.413 326 C HA -0.155 4.291 4.460 -0.024 0.000 0.276 326 C C 2.511 177.484 174.990 -0.028 0.000 1.236 326 C CA 0.633 59.473 59.018 -0.295 0.000 1.735 326 C CB -1.002 26.083 27.740 -1.092 0.000 2.031 326 C HN 0.501 nan 8.230 nan 0.000 0.474 327 L N 0.567 121.811 121.223 0.034 0.000 2.131 327 L HA -0.124 4.202 4.340 -0.024 0.000 0.210 327 L C 2.479 179.465 176.870 0.192 0.000 1.092 327 L CA 1.256 56.229 54.840 0.222 0.000 0.759 327 L CB -0.544 41.621 42.059 0.177 0.000 0.903 327 L HN 0.393 nan 8.230 nan 0.000 0.435 328 E N -1.591 118.695 120.200 0.144 0.000 2.478 328 E HA -0.036 4.300 4.350 -0.024 0.000 0.194 328 E C 0.592 177.279 176.600 0.145 0.000 1.045 328 E CA 0.099 56.570 56.400 0.119 0.000 0.868 328 E CB -0.230 29.517 29.700 0.077 0.000 0.885 328 E HN 0.385 nan 8.360 nan 0.000 0.505 329 H N 1.845 120.991 119.070 0.128 0.000 2.897 329 H HA -0.002 4.540 4.556 -0.023 0.000 0.347 329 H C -1.593 173.839 175.328 0.174 0.000 1.068 329 H CA -1.264 54.877 56.048 0.154 0.000 1.426 329 H CB 1.433 31.315 29.762 0.201 0.000 1.410 329 H HN -0.228 nan 8.280 nan 0.000 0.597 330 P HA -0.196 nan 4.420 nan 0.000 0.217 330 P C 1.389 178.832 177.300 0.238 0.000 1.151 330 P CA 1.447 64.550 63.100 0.005 0.000 0.849 330 P CB -0.198 31.435 31.700 -0.113 0.000 0.787 331 W N 0.135 121.664 121.300 0.381 0.000 2.358 331 W HA -0.152 4.493 4.660 -0.026 0.000 0.303 331 W C 1.895 178.602 176.519 0.312 0.000 1.208 331 W CA 1.265 58.816 57.345 0.343 0.000 1.274 331 W CB -0.658 29.019 29.460 0.362 0.000 1.138 331 W HN -0.218 nan 8.180 nan 0.000 0.515 332 I N 0.559 121.342 120.570 0.356 0.000 2.315 332 I HA -0.264 3.891 4.170 -0.024 0.000 0.248 332 I C 2.275 178.407 176.117 0.026 0.000 1.117 332 I CA 1.395 62.769 61.300 0.123 0.000 1.404 332 I CB -1.507 36.676 38.000 0.305 0.000 1.071 332 I HN 0.140 nan 8.210 nan 0.000 0.419 333 Q N 0.696 120.529 119.800 0.055 0.000 2.167 333 Q HA -0.203 4.123 4.340 -0.024 0.000 0.202 333 Q C 2.151 178.093 176.000 -0.097 0.000 0.970 333 Q CA 1.056 56.857 55.803 -0.004 0.000 0.855 333 Q CB -0.392 28.354 28.738 0.013 0.000 0.911 333 Q HN 0.508 nan 8.270 nan 0.000 0.438 334 K N -0.061 120.229 120.400 -0.184 0.000 2.152 334 K HA -0.172 4.134 4.320 -0.024 0.000 0.206 334 K C 0.849 177.109 176.600 -0.568 0.000 1.048 334 K CA 1.228 57.272 56.287 -0.405 0.000 0.933 334 K CB 0.051 32.210 32.500 -0.568 0.000 0.721 334 K HN 0.153 nan 8.250 nan 0.000 0.447 335 Y N 0.119 120.281 120.300 -0.229 0.000 2.467 335 Y HA 0.267 4.804 4.550 -0.022 0.000 0.250 335 Y C 0.383 176.162 175.900 -0.202 0.000 1.155 335 Y CA -0.445 57.500 58.100 -0.259 0.000 1.249 335 Y CB 0.751 38.929 38.460 -0.470 0.000 1.146 335 Y HN -0.144 nan 8.280 nan 0.000 0.524 336 S N 0.097 115.770 115.700 -0.044 0.000 2.584 336 S HA 0.300 4.756 4.470 -0.024 0.000 0.273 336 S C 0.428 175.018 174.600 -0.018 0.000 1.311 336 S CA -0.656 57.527 58.200 -0.029 0.000 1.034 336 S CB 0.935 64.127 63.200 -0.013 0.000 0.939 336 S HN 0.147 nan 8.310 nan 0.000 0.513 337 S N 1.390 117.085 115.700 -0.008 0.000 2.632 337 S HA 0.648 5.104 4.470 -0.024 0.000 0.267 337 S C 0.302 174.901 174.600 -0.001 0.000 1.276 337 S CA -0.750 57.450 58.200 0.001 0.000 0.998 337 S CB 1.267 64.470 63.200 0.005 0.000 0.953 337 S HN 0.713 nan 8.310 nan 0.000 0.547 338 E N 0.000 120.200 120.200 0.000 0.000 2.725 338 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 338 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 338 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 338 E HN 0.000 nan 8.360 nan 0.000 0.440