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 2xdn_1_D DATA FIRST_RESID 6 DATA SEQUENCE KEEAQETRAQ IIEAAERAFY KRGVARTTLA DIAELAGVTR GAIYWHFNNK DATA SEQUENCE AELVQALLDS LAETHDHLAR ASESEDEVDP LGCMRKLLLQ VFNELVLDAR DATA SEQUENCE TRRINEILHH KCEFTDDMCE IRQQRQSAVL DCHKGITLAL ANAVRRGQLP DATA SEQUENCE GELDAERAAV AMFAYVDGLI RRWLLLPDSV DLLGDVEKWV DTGLDMLRLS DATA SEQUENCE PALRK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.629 176.600 0.048 0.000 0.988 6 K CA 0.000 56.323 56.287 0.060 0.000 0.838 6 K CB 0.000 32.526 32.500 0.043 0.000 1.064 7 E N -1.358 118.870 120.200 0.046 0.000 2.805 7 E HA -0.281 4.082 4.350 0.021 0.000 0.266 7 E C 1.133 177.736 176.600 0.005 0.000 1.092 7 E CA 3.279 59.690 56.400 0.019 0.000 0.781 7 E CB -2.779 26.927 29.700 0.010 0.000 1.379 7 E HN 2.313 nan 8.360 nan 0.000 0.433 8 E N -1.529 118.685 120.200 0.023 0.000 2.427 8 E HA 0.506 4.868 4.350 0.021 0.000 0.196 8 E C 2.491 179.066 176.600 -0.041 0.000 1.028 8 E CA 1.670 58.076 56.400 0.010 0.000 0.864 8 E CB -0.498 29.234 29.700 0.054 0.000 0.813 8 E HN 1.763 nan 8.360 nan 0.000 0.514 9 A N -0.170 122.608 122.820 -0.070 0.000 1.975 9 A HA 0.197 4.530 4.320 0.021 0.000 0.215 9 A C 2.617 180.114 177.584 -0.145 0.000 1.170 9 A CA 1.972 53.916 52.037 -0.154 0.000 0.656 9 A CB -0.517 18.329 19.000 -0.256 0.000 0.821 9 A HN 0.652 nan 8.150 nan 0.000 0.449 10 Q N -1.103 118.636 119.800 -0.101 0.000 1.993 10 Q HA -0.146 4.207 4.340 0.021 0.000 0.202 10 Q C 2.147 178.071 176.000 -0.126 0.000 0.984 10 Q CA 2.977 58.720 55.803 -0.100 0.000 0.837 10 Q CB -1.580 27.123 28.738 -0.057 0.000 0.902 10 Q HN 0.953 nan 8.270 nan 0.000 0.423 11 E N 0.205 120.345 120.200 -0.100 0.000 2.110 11 E HA -0.145 4.218 4.350 0.021 0.000 0.193 11 E C 2.236 178.755 176.600 -0.134 0.000 0.988 11 E CA 1.784 58.128 56.400 -0.093 0.000 0.804 11 E CB -1.389 28.275 29.700 -0.059 0.000 0.745 11 E HN 0.711 nan 8.360 nan 0.000 0.458 12 T N -0.448 114.000 114.554 -0.176 0.000 2.720 12 T HA -0.145 4.218 4.350 0.021 0.000 0.268 12 T C 2.115 176.581 174.700 -0.390 0.000 1.037 12 T CA 1.396 63.353 62.100 -0.237 0.000 1.144 12 T CB -0.212 68.535 68.868 -0.201 0.000 0.864 12 T HN 0.510 nan 8.240 nan 0.000 0.444 13 R N 0.866 121.021 120.500 -0.574 0.000 2.070 13 R HA -0.055 4.298 4.340 0.021 0.000 0.233 13 R C 2.632 178.838 176.300 -0.157 0.000 1.137 13 R CA 1.537 57.349 56.100 -0.481 0.000 0.945 13 R CB -0.569 29.482 30.300 -0.415 0.000 0.845 13 R HN 0.339 nan 8.270 nan 0.000 0.430 14 A N 0.875 123.617 122.820 -0.130 0.000 1.927 14 A HA -0.275 4.057 4.320 0.021 0.000 0.220 14 A C 2.097 179.634 177.584 -0.079 0.000 1.185 14 A CA 1.870 53.862 52.037 -0.075 0.000 0.639 14 A CB -0.625 18.334 19.000 -0.067 0.000 0.820 14 A HN 0.584 nan 8.150 nan 0.000 0.451 15 Q N -0.849 118.890 119.800 -0.103 0.000 2.119 15 Q HA -0.090 4.263 4.340 0.021 0.000 0.201 15 Q C 2.087 178.030 176.000 -0.094 0.000 0.972 15 Q CA 1.459 57.208 55.803 -0.090 0.000 0.847 15 Q CB -0.287 28.398 28.738 -0.090 0.000 0.903 15 Q HN 0.769 nan 8.270 nan 0.000 0.433 16 I N 0.564 121.073 120.570 -0.102 0.000 2.202 16 I HA -0.260 3.923 4.170 0.021 0.000 0.242 16 I C 2.167 178.204 176.117 -0.133 0.000 1.091 16 I CA 0.738 61.979 61.300 -0.099 0.000 1.368 16 I CB -0.244 37.743 38.000 -0.022 0.000 1.058 16 I HN 0.209 nan 8.210 nan 0.000 0.410 17 I N 0.909 121.426 120.570 -0.089 0.000 2.127 17 I HA -0.297 3.885 4.170 0.021 0.000 0.241 17 I C 2.455 178.521 176.117 -0.085 0.000 1.075 17 I CA 1.908 63.155 61.300 -0.088 0.000 1.334 17 I CB -1.243 36.748 38.000 -0.014 0.000 1.040 17 I HN 0.337 nan 8.210 nan 0.000 0.405 18 E N 0.973 121.130 120.200 -0.072 0.000 2.085 18 E HA -0.193 4.170 4.350 0.021 0.000 0.194 18 E C 2.302 178.848 176.600 -0.091 0.000 0.994 18 E CA 1.595 57.955 56.400 -0.067 0.000 0.801 18 E CB -0.203 29.463 29.700 -0.058 0.000 0.743 18 E HN 0.526 nan 8.360 nan 0.000 0.453 19 A N 1.042 123.792 122.820 -0.117 0.000 1.968 19 A HA 0.011 4.343 4.320 0.021 0.000 0.217 19 A C 2.319 179.765 177.584 -0.230 0.000 1.169 19 A CA 1.324 53.276 52.037 -0.142 0.000 0.638 19 A CB -0.470 18.450 19.000 -0.133 0.000 0.812 19 A HN 0.284 nan 8.150 nan 0.000 0.446 20 A N 0.264 122.911 122.820 -0.288 0.000 1.902 20 A HA -0.172 4.161 4.320 0.021 0.000 0.217 20 A C 1.890 179.237 177.584 -0.395 0.000 1.181 20 A CA 1.631 53.356 52.037 -0.520 0.000 0.623 20 A CB -0.486 18.268 19.000 -0.411 0.000 0.818 20 A HN 0.639 nan 8.150 nan 0.000 0.443 21 E N -0.323 119.811 120.200 -0.110 0.000 2.047 21 E HA -0.180 4.182 4.350 0.021 0.000 0.191 21 E C 2.308 178.943 176.600 0.058 0.000 0.987 21 E CA 1.192 57.621 56.400 0.049 0.000 0.799 21 E CB -0.212 29.514 29.700 0.042 0.000 0.752 21 E HN 0.562 nan 8.360 nan 0.000 0.449 22 R N 0.698 121.183 120.500 -0.026 0.000 2.092 22 R HA -0.045 4.308 4.340 0.021 0.000 0.231 22 R C 2.391 178.704 176.300 0.021 0.000 1.119 22 R CA 1.071 57.171 56.100 -0.000 0.000 0.970 22 R CB -0.313 29.962 30.300 -0.042 0.000 0.864 22 R HN 0.105 nan 8.270 nan 0.000 0.440 23 A N 1.131 123.893 122.820 -0.097 0.000 1.855 23 A HA -0.095 4.238 4.320 0.021 0.000 0.215 23 A C 2.039 179.624 177.584 0.001 0.000 1.191 23 A CA 1.018 52.983 52.037 -0.120 0.000 0.613 23 A CB -0.782 18.042 19.000 -0.294 0.000 0.829 23 A HN 0.224 nan 8.150 nan 0.000 0.442 24 F N -2.119 117.858 119.950 0.045 0.000 2.126 24 F HA -0.232 4.300 4.527 0.009 0.000 0.299 24 F C 2.344 178.183 175.800 0.065 0.000 1.096 24 F CA 1.503 59.529 58.000 0.042 0.000 1.255 24 F CB -0.455 38.567 39.000 0.036 0.000 0.997 24 F HN 0.387 nan 8.300 nan 0.000 0.479 25 Y N 1.468 121.878 120.300 0.183 0.000 2.256 25 Y HA -0.298 4.264 4.550 0.019 0.000 0.288 25 Y C 2.390 178.334 175.900 0.073 0.000 1.155 25 Y CA 2.298 60.464 58.100 0.110 0.000 1.203 25 Y CB -0.524 37.981 38.460 0.075 0.000 0.980 25 Y HN -0.013 nan 8.280 nan 0.000 0.530 26 K N 0.230 120.746 120.400 0.194 0.000 2.078 26 K HA 0.258 4.591 4.320 0.021 0.000 0.203 26 K C 2.000 178.624 176.600 0.041 0.000 1.043 26 K CA 1.322 57.677 56.287 0.114 0.000 0.960 26 K CB -1.158 31.408 32.500 0.109 0.000 0.761 26 K HN 0.320 nan 8.250 nan 0.000 0.448 27 R N 0.358 120.896 120.500 0.063 0.000 2.509 27 R HA 0.528 4.881 4.340 0.021 0.000 0.300 27 R C 1.325 177.665 176.300 0.066 0.000 0.985 27 R CA 0.946 57.075 56.100 0.050 0.000 1.092 27 R CB -1.051 29.278 30.300 0.050 0.000 1.237 27 R HN 1.733 nan 8.270 nan 0.000 0.546 28 G N -0.998 107.852 108.800 0.083 0.000 2.860 28 G HA2 -0.175 3.798 3.960 0.021 0.000 0.553 28 G HA3 -0.175 3.798 3.960 0.021 0.000 0.553 28 G C 0.899 175.898 174.900 0.166 0.000 1.439 28 G CA -0.125 45.020 45.100 0.075 0.000 0.879 28 G HN 0.644 nan 8.290 nan 0.000 0.545 29 V N 0.920 120.842 119.914 0.014 0.000 2.649 29 V HA 0.106 4.238 4.120 0.021 0.000 0.248 29 V C 3.174 179.279 176.094 0.019 0.000 1.054 29 V CA 2.885 65.107 62.300 -0.129 0.000 1.073 29 V CB -0.744 30.779 31.823 -0.499 0.000 0.699 29 V HN 1.582 nan 8.190 nan 0.000 0.463 30 A N 0.404 123.231 122.820 0.012 0.000 1.930 30 A HA -0.148 4.184 4.320 0.021 0.000 0.217 30 A C 2.223 179.843 177.584 0.060 0.000 1.175 30 A CA 1.426 53.479 52.037 0.028 0.000 0.627 30 A CB -0.297 18.711 19.000 0.013 0.000 0.815 30 A HN 0.544 nan 8.150 nan 0.000 0.443 31 R N -0.716 119.827 120.500 0.073 0.000 2.393 31 R HA 0.136 4.489 4.340 0.021 0.000 0.244 31 R C -0.558 175.796 176.300 0.091 0.000 0.920 31 R CA 0.131 56.273 56.100 0.069 0.000 1.076 31 R CB 0.359 30.688 30.300 0.048 0.000 1.119 31 R HN 0.255 nan 8.270 nan 0.000 0.524 32 T N 1.481 116.122 114.554 0.145 0.000 2.749 32 T HA 0.193 4.556 4.350 0.021 0.000 0.287 32 T C 0.305 175.103 174.700 0.164 0.000 0.970 32 T CA -0.424 61.767 62.100 0.152 0.000 0.980 32 T CB 1.698 70.703 68.868 0.230 0.000 0.924 32 T HN 0.159 nan 8.240 nan 0.000 0.456 33 T N 1.083 115.698 114.554 0.101 0.000 2.944 33 T HA 0.504 4.866 4.350 0.021 0.000 0.284 33 T C 1.574 176.322 174.700 0.079 0.000 1.010 33 T CA -1.029 61.138 62.100 0.112 0.000 1.025 33 T CB 0.684 69.616 68.868 0.107 0.000 1.079 33 T HN 0.373 nan 8.240 nan 0.000 0.516 34 L N 1.105 122.399 121.223 0.119 0.000 2.079 34 L HA -0.058 4.295 4.340 0.021 0.000 0.210 34 L C 3.197 180.059 176.870 -0.013 0.000 1.081 34 L CA 1.767 56.639 54.840 0.054 0.000 0.752 34 L CB -0.991 41.170 42.059 0.169 0.000 0.896 34 L HN 0.955 nan 8.230 nan 0.000 0.433 35 A N 0.005 122.878 122.820 0.090 0.000 1.902 35 A HA -0.233 4.100 4.320 0.021 0.000 0.217 35 A C 1.899 179.490 177.584 0.011 0.000 1.181 35 A CA 1.956 54.034 52.037 0.067 0.000 0.623 35 A CB -0.527 18.559 19.000 0.144 0.000 0.818 35 A HN 0.405 nan 8.150 nan 0.000 0.443 36 D N 0.115 120.522 120.400 0.011 0.000 2.123 36 D HA -0.150 4.503 4.640 0.021 0.000 0.196 36 D C 1.802 178.064 176.300 -0.063 0.000 0.992 36 D CA 1.320 55.310 54.000 -0.017 0.000 0.833 36 D CB -0.388 40.406 40.800 -0.010 0.000 0.954 36 D HN 0.548 nan 8.370 nan 0.000 0.455 37 I N 1.103 121.612 120.570 -0.102 0.000 2.286 37 I HA -0.183 3.999 4.170 0.021 0.000 0.245 37 I C 2.511 178.554 176.117 -0.124 0.000 1.104 37 I CA 0.796 61.999 61.300 -0.161 0.000 1.397 37 I CB -0.121 37.730 38.000 -0.248 0.000 1.072 37 I HN -0.086 nan 8.210 nan 0.000 0.417 38 A N 0.421 123.176 122.820 -0.108 0.000 1.902 38 A HA -0.221 4.111 4.320 0.021 0.000 0.217 38 A C 2.202 179.754 177.584 -0.054 0.000 1.181 38 A CA 1.567 53.551 52.037 -0.088 0.000 0.623 38 A CB -0.577 18.357 19.000 -0.109 0.000 0.818 38 A HN 0.414 nan 8.150 nan 0.000 0.443 39 E N -0.863 119.313 120.200 -0.041 0.000 2.130 39 E HA -0.224 4.139 4.350 0.021 0.000 0.196 39 E C 1.859 178.438 176.600 -0.034 0.000 0.998 39 E CA 1.334 57.720 56.400 -0.025 0.000 0.806 39 E CB -0.251 29.441 29.700 -0.014 0.000 0.738 39 E HN 0.485 nan 8.360 nan 0.000 0.459 40 L N 0.411 121.602 121.223 -0.053 0.000 2.131 40 L HA 0.016 4.368 4.340 0.021 0.000 0.206 40 L C 2.149 178.984 176.870 -0.059 0.000 1.087 40 L CA 1.380 56.185 54.840 -0.058 0.000 0.767 40 L CB -0.384 41.627 42.059 -0.080 0.000 0.917 40 L HN -0.020 nan 8.230 nan 0.000 0.441 41 A N -0.904 121.875 122.820 -0.068 0.000 2.209 41 A HA 0.241 4.574 4.320 0.021 0.000 0.212 41 A C 1.723 179.280 177.584 -0.045 0.000 1.158 41 A CA 0.767 52.765 52.037 -0.065 0.000 0.742 41 A CB -1.068 17.886 19.000 -0.077 0.000 0.790 41 A HN 0.674 nan 8.150 nan 0.000 0.472 42 G N -1.014 107.765 108.800 -0.034 0.000 2.179 42 G HA2 -0.105 3.868 3.960 0.021 0.000 0.257 42 G HA3 -0.105 3.868 3.960 0.021 0.000 0.257 42 G C 0.356 175.248 174.900 -0.014 0.000 1.010 42 G CA 0.915 46.003 45.100 -0.020 0.000 0.736 42 G HN 1.895 nan 8.290 nan 0.000 0.513 43 V N -1.873 118.032 119.914 -0.016 0.000 2.815 43 V HA 0.944 5.076 4.120 0.021 0.000 0.314 43 V C 0.751 176.849 176.094 0.007 0.000 1.064 43 V CA 0.204 62.505 62.300 0.001 0.000 0.952 43 V CB 1.662 33.483 31.823 -0.004 0.000 1.020 43 V HN 1.218 nan 8.190 nan 0.000 0.439 44 T N 2.040 116.613 114.554 0.032 0.000 2.748 44 T HA 0.315 4.678 4.350 0.021 0.000 0.304 44 T C 0.854 175.566 174.700 0.021 0.000 1.041 44 T CA 0.275 62.397 62.100 0.037 0.000 1.033 44 T CB 0.521 69.425 68.868 0.061 0.000 0.995 44 T HN 0.809 nan 8.240 nan 0.000 0.536 45 R N 0.215 120.734 120.500 0.032 0.000 2.240 45 R HA 0.214 4.566 4.340 0.021 0.000 0.203 45 R C 2.690 179.029 176.300 0.065 0.000 1.011 45 R CA 0.729 56.822 56.100 -0.012 0.000 1.007 45 R CB -0.655 29.694 30.300 0.083 0.000 0.911 45 R HN 0.865 nan 8.270 nan 0.000 0.468 46 G N 1.035 109.930 108.800 0.158 0.000 2.459 46 G HA2 -0.328 3.645 3.960 0.021 0.000 0.217 46 G HA3 -0.328 3.645 3.960 0.021 0.000 0.217 46 G C 1.543 176.572 174.900 0.214 0.000 1.183 46 G CA 0.938 46.170 45.100 0.221 0.000 0.776 46 G HN 0.391 nan 8.290 nan 0.000 0.552 47 A N 0.811 123.733 122.820 0.169 0.000 1.851 47 A HA -0.065 4.268 4.320 0.021 0.000 0.216 47 A C 2.423 180.137 177.584 0.217 0.000 1.195 47 A CA 1.639 53.822 52.037 0.244 0.000 0.622 47 A CB -0.611 18.511 19.000 0.204 0.000 0.831 47 A HN 0.479 nan 8.150 nan 0.000 0.444 48 I N -1.530 119.057 120.570 0.027 0.000 2.248 48 I HA -0.314 3.869 4.170 0.021 0.000 0.248 48 I C 1.997 178.135 176.117 0.035 0.000 1.107 48 I CA 1.728 63.022 61.300 -0.010 0.000 1.373 48 I CB -0.137 37.713 38.000 -0.250 0.000 1.055 48 I HN 0.480 nan 8.210 nan 0.000 0.418 49 Y N -1.104 119.334 120.300 0.230 0.000 2.616 49 Y HA -0.199 4.361 4.550 0.016 0.000 0.296 49 Y C 1.808 177.829 175.900 0.201 0.000 1.154 49 Y CA 0.661 58.879 58.100 0.197 0.000 1.325 49 Y CB -0.872 37.671 38.460 0.139 0.000 1.007 49 Y HN 0.483 nan 8.280 nan 0.000 0.542 50 W N 0.051 121.375 121.300 0.040 0.000 2.576 50 W HA -0.027 4.645 4.660 0.020 0.000 0.270 50 W C 1.495 177.812 176.519 -0.337 0.000 1.255 50 W CA 1.286 58.534 57.345 -0.163 0.000 1.314 50 W CB -0.525 28.780 29.460 -0.259 0.000 1.101 50 W HN 0.136 nan 8.180 nan 0.000 0.595 51 H N -1.897 117.139 119.070 -0.056 0.000 2.582 51 H HA 0.191 4.759 4.556 0.020 0.000 0.269 51 H C -0.467 174.346 175.328 -0.857 0.000 0.962 51 H CA 0.753 56.496 56.048 -0.508 0.000 1.230 51 H CB 0.294 29.762 29.762 -0.491 0.000 1.445 51 H HN -0.117 nan 8.280 nan 0.000 0.528 52 F N -0.001 120.052 119.950 0.171 0.000 2.588 52 F HA 0.243 4.786 4.527 0.027 0.000 0.314 52 F C 0.949 176.862 175.800 0.188 0.000 1.134 52 F CA -0.880 57.211 58.000 0.151 0.000 0.961 52 F CB 1.419 40.494 39.000 0.124 0.000 1.239 52 F HN -0.274 nan 8.300 nan 0.000 0.448 53 N N 1.533 120.417 118.700 0.305 0.000 2.188 53 N HA -0.082 4.671 4.740 0.021 0.000 0.184 53 N C -0.138 175.515 175.510 0.238 0.000 1.018 53 N CA 1.223 54.410 53.050 0.228 0.000 0.858 53 N CB -0.152 38.426 38.487 0.153 0.000 0.989 53 N HN 0.853 nan 8.380 nan 0.000 0.426 54 N N -1.988 116.863 118.700 0.252 0.000 3.517 54 N HA 0.131 4.883 4.740 0.021 0.000 0.329 54 N C 0.054 175.680 175.510 0.194 0.000 1.569 54 N CA -0.674 52.500 53.050 0.206 0.000 0.852 54 N CB 1.167 39.735 38.487 0.136 0.000 1.955 54 N HN -0.306 nan 8.380 nan 0.000 0.555 55 K N -0.832 119.658 120.400 0.150 0.000 2.137 55 K HA 0.273 4.606 4.320 0.021 0.000 0.202 55 K C 1.696 178.344 176.600 0.080 0.000 1.052 55 K CA 0.914 57.285 56.287 0.139 0.000 0.961 55 K CB -0.368 32.219 32.500 0.144 0.000 0.741 55 K HN 0.535 nan 8.250 nan 0.000 0.452 56 A N 1.498 124.353 122.820 0.059 0.000 1.948 56 A HA -0.236 4.096 4.320 0.021 0.000 0.220 56 A C 1.829 179.448 177.584 0.057 0.000 1.177 56 A CA 1.819 53.873 52.037 0.028 0.000 0.636 56 A CB -0.503 18.511 19.000 0.022 0.000 0.815 56 A HN 0.443 nan 8.150 nan 0.000 0.449 57 E N -0.582 119.690 120.200 0.119 0.000 2.110 57 E HA -0.146 4.216 4.350 0.021 0.000 0.193 57 E C 1.980 178.690 176.600 0.183 0.000 0.988 57 E CA 0.985 57.504 56.400 0.199 0.000 0.804 57 E CB -0.223 29.666 29.700 0.316 0.000 0.745 57 E HN 0.642 nan 8.360 nan 0.000 0.458 58 L N 0.354 121.584 121.223 0.011 0.000 2.017 58 L HA -0.208 4.144 4.340 0.021 0.000 0.208 58 L C 2.438 179.300 176.870 -0.013 0.000 1.073 58 L CA 0.829 55.524 54.840 -0.241 0.000 0.745 58 L CB -0.313 41.591 42.059 -0.258 0.000 0.894 58 L HN 0.067 nan 8.230 nan 0.000 0.432 59 V N -0.330 119.591 119.914 0.012 0.000 2.250 59 V HA -0.415 3.718 4.120 0.021 0.000 0.250 59 V C 2.416 178.519 176.094 0.015 0.000 1.060 59 V CA 2.359 64.638 62.300 -0.036 0.000 1.030 59 V CB -0.738 31.022 31.823 -0.105 0.000 0.643 59 V HN 0.532 nan 8.190 nan 0.000 0.445 60 Q N 0.175 119.998 119.800 0.038 0.000 2.096 60 Q HA -0.187 4.166 4.340 0.021 0.000 0.204 60 Q C 2.138 178.188 176.000 0.084 0.000 0.982 60 Q CA 2.214 58.051 55.803 0.057 0.000 0.850 60 Q CB -0.497 28.283 28.738 0.070 0.000 0.901 60 Q HN 0.633 nan 8.270 nan 0.000 0.422 61 A N 0.393 123.285 122.820 0.120 0.000 1.883 61 A HA -0.167 4.166 4.320 0.021 0.000 0.217 61 A C 2.075 179.717 177.584 0.096 0.000 1.186 61 A CA 1.537 53.664 52.037 0.151 0.000 0.624 61 A CB -0.847 18.315 19.000 0.270 0.000 0.822 61 A HN 0.480 nan 8.150 nan 0.000 0.444 62 L N -0.988 120.279 121.223 0.073 0.000 2.046 62 L HA -0.183 4.170 4.340 0.021 0.000 0.208 62 L C 2.639 179.550 176.870 0.067 0.000 1.077 62 L CA 1.317 56.200 54.840 0.072 0.000 0.747 62 L CB -0.640 41.474 42.059 0.092 0.000 0.896 62 L HN 0.473 nan 8.230 nan 0.000 0.432 63 L N 0.127 121.385 121.223 0.059 0.000 1.955 63 L HA -0.265 4.088 4.340 0.021 0.000 0.213 63 L C 2.163 179.071 176.870 0.063 0.000 1.072 63 L CA 1.799 56.673 54.840 0.055 0.000 0.755 63 L CB -0.374 41.711 42.059 0.043 0.000 0.888 63 L HN 0.279 nan 8.230 nan 0.000 0.432 64 D N -0.577 119.860 120.400 0.063 0.000 2.265 64 D HA -0.187 4.465 4.640 0.021 0.000 0.208 64 D C 2.326 178.660 176.300 0.057 0.000 0.977 64 D CA 1.300 55.336 54.000 0.061 0.000 0.871 64 D CB -0.301 40.535 40.800 0.060 0.000 0.925 64 D HN 0.475 nan 8.370 nan 0.000 0.485 65 S N -0.016 115.718 115.700 0.057 0.000 2.440 65 S HA -0.118 4.365 4.470 0.021 0.000 0.238 65 S C 1.935 176.556 174.600 0.035 0.000 1.010 65 S CA 0.490 58.715 58.200 0.043 0.000 0.972 65 S CB -0.470 62.756 63.200 0.044 0.000 0.774 65 S HN 0.308 nan 8.310 nan 0.000 0.501 66 L N 0.576 121.834 121.223 0.058 0.000 2.217 66 L HA 0.114 4.467 4.340 0.021 0.000 0.211 66 L C 3.067 180.002 176.870 0.108 0.000 1.107 66 L CA 0.960 55.848 54.840 0.080 0.000 0.783 66 L CB -0.662 41.458 42.059 0.101 0.000 0.919 66 L HN 0.501 nan 8.230 nan 0.000 0.442 67 A N -0.319 122.560 122.820 0.099 0.000 2.016 67 A HA -0.136 4.197 4.320 0.021 0.000 0.217 67 A C 2.002 179.607 177.584 0.034 0.000 1.162 67 A CA 0.721 52.833 52.037 0.126 0.000 0.662 67 A CB -0.213 18.846 19.000 0.098 0.000 0.812 67 A HN 0.371 nan 8.150 nan 0.000 0.450 68 E N -0.376 119.816 120.200 -0.014 0.000 2.082 68 E HA -0.248 4.115 4.350 0.021 0.000 0.215 68 E C 1.886 178.418 176.600 -0.113 0.000 1.048 68 E CA 2.219 58.591 56.400 -0.046 0.000 0.869 68 E CB -0.534 29.139 29.700 -0.045 0.000 0.773 68 E HN 0.593 nan 8.360 nan 0.000 0.466 69 T N 0.187 114.576 114.554 -0.274 0.000 2.929 69 T HA -0.111 4.252 4.350 0.021 0.000 0.271 69 T C 1.133 175.636 174.700 -0.329 0.000 1.085 69 T CA 1.105 62.986 62.100 -0.365 0.000 1.125 69 T CB -0.145 68.425 68.868 -0.497 0.000 0.874 69 T HN 0.280 nan 8.240 nan 0.000 0.494 70 H N -0.292 118.794 119.070 0.028 0.000 2.652 70 H HA 0.223 4.791 4.556 0.021 0.000 0.274 70 H C 1.673 177.023 175.328 0.036 0.000 1.021 70 H CA -0.123 55.941 56.048 0.027 0.000 1.187 70 H CB -0.033 29.727 29.762 -0.003 0.000 1.505 70 H HN 0.289 nan 8.280 nan 0.000 0.530 71 D N 1.843 122.311 120.400 0.113 0.000 2.248 71 D HA -0.293 4.359 4.640 0.021 0.000 0.189 71 D C 2.181 178.540 176.300 0.098 0.000 1.011 71 D CA 2.178 56.232 54.000 0.090 0.000 0.868 71 D CB -0.147 40.693 40.800 0.066 0.000 0.931 71 D HN 0.561 nan 8.370 nan 0.000 0.449 72 H N -0.808 118.280 119.070 0.030 0.000 2.395 72 H HA 0.077 4.646 4.556 0.021 0.000 0.299 72 H C 2.194 177.538 175.328 0.027 0.000 1.070 72 H CA 1.418 57.479 56.048 0.022 0.000 1.356 72 H CB -0.316 29.454 29.762 0.013 0.000 1.401 72 H HN 0.239 nan 8.280 nan 0.000 0.524 73 L N -0.176 120.936 121.223 -0.184 0.000 2.095 73 L HA 0.030 4.383 4.340 0.021 0.000 0.204 73 L C 2.880 179.671 176.870 -0.133 0.000 1.080 73 L CA 0.762 55.466 54.840 -0.227 0.000 0.759 73 L CB -0.645 41.396 42.059 -0.030 0.000 0.914 73 L HN 0.477 nan 8.230 nan 0.000 0.439 74 A N 0.694 123.489 122.820 -0.042 0.000 1.865 74 A HA -0.278 4.054 4.320 0.021 0.000 0.217 74 A C 2.693 180.252 177.584 -0.042 0.000 1.191 74 A CA 2.557 54.581 52.037 -0.023 0.000 0.623 74 A CB -0.903 18.111 19.000 0.023 0.000 0.826 74 A HN 0.376 nan 8.150 nan 0.000 0.444 75 R N -0.776 119.698 120.500 -0.043 0.000 2.070 75 R HA 0.085 4.438 4.340 0.021 0.000 0.233 75 R C 2.631 178.888 176.300 -0.071 0.000 1.137 75 R CA 2.425 58.501 56.100 -0.041 0.000 0.945 75 R CB -1.794 28.497 30.300 -0.014 0.000 0.845 75 R HN 1.048 nan 8.270 nan 0.000 0.430 76 A N 1.205 123.940 122.820 -0.142 0.000 1.917 76 A HA -0.202 4.131 4.320 0.021 0.000 0.219 76 A C 2.650 180.180 177.584 -0.089 0.000 1.182 76 A CA 2.729 54.682 52.037 -0.140 0.000 0.633 76 A CB -0.785 18.064 19.000 -0.252 0.000 0.819 76 A HN 0.961 nan 8.150 nan 0.000 0.448 77 S N -0.266 115.383 115.700 -0.086 0.000 2.423 77 S HA -0.122 4.361 4.470 0.021 0.000 0.231 77 S C 1.365 175.940 174.600 -0.041 0.000 1.014 77 S CA 1.366 59.532 58.200 -0.056 0.000 0.965 77 S CB -0.383 62.787 63.200 -0.050 0.000 0.785 77 S HN 0.669 nan 8.310 nan 0.000 0.495 78 E N 1.140 121.317 120.200 -0.039 0.000 2.489 78 E HA 0.215 4.577 4.350 0.021 0.000 0.193 78 E C 0.104 176.688 176.600 -0.026 0.000 1.057 78 E CA -0.166 56.216 56.400 -0.030 0.000 0.866 78 E CB 0.331 30.016 29.700 -0.025 0.000 0.916 78 E HN 0.377 nan 8.360 nan 0.000 0.500 79 S N 0.492 116.175 115.700 -0.029 0.000 2.489 79 S HA 0.064 4.547 4.470 0.021 0.000 0.277 79 S C 0.814 175.403 174.600 -0.018 0.000 1.230 79 S CA -0.398 57.789 58.200 -0.022 0.000 1.053 79 S CB 0.985 64.171 63.200 -0.022 0.000 0.955 79 S HN 0.106 nan 8.310 nan 0.000 0.488 80 E N 2.936 123.128 120.200 -0.014 0.000 2.153 80 E HA -0.143 4.220 4.350 0.021 0.000 0.194 80 E C 0.785 177.380 176.600 -0.009 0.000 0.988 80 E CA 1.601 57.994 56.400 -0.011 0.000 0.811 80 E CB 0.084 29.778 29.700 -0.009 0.000 0.746 80 E HN 0.712 nan 8.360 nan 0.000 0.466 81 D N 0.313 120.709 120.400 -0.008 0.000 2.224 81 D HA -0.089 4.564 4.640 0.021 0.000 0.205 81 D C 0.545 176.841 176.300 -0.006 0.000 0.965 81 D CA 0.517 54.514 54.000 -0.005 0.000 0.852 81 D CB 0.045 40.844 40.800 -0.002 0.000 0.947 81 D HN 0.052 nan 8.370 nan 0.000 0.494 82 E N -0.031 120.163 120.200 -0.011 0.000 2.413 82 E HA -0.019 4.344 4.350 0.021 0.000 0.263 82 E C 0.697 177.291 176.600 -0.011 0.000 1.015 82 E CA 0.023 56.415 56.400 -0.013 0.000 0.916 82 E CB 1.071 30.756 29.700 -0.025 0.000 0.947 82 E HN -0.134 nan 8.360 nan 0.000 0.440 83 V N 2.813 122.723 119.914 -0.007 0.000 2.599 83 V HA -0.010 4.123 4.120 0.021 0.000 0.245 83 V C 0.533 176.623 176.094 -0.006 0.000 1.046 83 V CA 1.546 63.843 62.300 -0.005 0.000 1.065 83 V CB -0.180 31.642 31.823 -0.001 0.000 0.703 83 V HN 0.717 nan 8.190 nan 0.000 0.464 84 D N -0.202 120.193 120.400 -0.008 0.000 2.551 84 D HA 0.221 4.873 4.640 0.021 0.000 0.294 84 D C -1.591 174.700 176.300 -0.015 0.000 1.201 84 D CA -2.069 51.926 54.000 -0.008 0.000 0.941 84 D CB 1.327 42.124 40.800 -0.004 0.000 0.995 84 D HN 0.171 nan 8.370 nan 0.000 0.502 85 P HA -0.134 nan 4.420 nan 0.000 0.217 85 P C 1.686 178.975 177.300 -0.019 0.000 1.151 85 P CA 0.221 63.309 63.100 -0.021 0.000 0.828 85 P CB 0.768 32.457 31.700 -0.019 0.000 0.788 86 L N 0.549 121.764 121.223 -0.012 0.000 2.027 86 L HA 0.039 4.391 4.340 0.021 0.000 0.206 86 L C 2.616 179.482 176.870 -0.007 0.000 1.074 86 L CA 2.370 57.206 54.840 -0.008 0.000 0.745 86 L CB -1.754 40.303 42.059 -0.004 0.000 0.898 86 L HN -0.036 nan 8.230 nan 0.000 0.433 87 G N -0.817 107.980 108.800 -0.006 0.000 2.574 87 G HA2 -0.367 3.606 3.960 0.021 0.000 0.220 87 G HA3 -0.367 3.606 3.960 0.021 0.000 0.220 87 G C 1.632 176.527 174.900 -0.008 0.000 1.173 87 G CA 1.326 46.424 45.100 -0.003 0.000 0.772 87 G HN 0.559 nan 8.290 nan 0.000 0.585 88 C N -0.013 119.275 119.300 -0.020 0.000 2.413 88 C HA -0.022 4.450 4.460 0.021 0.000 0.277 88 C C 2.813 177.782 174.990 -0.036 0.000 1.265 88 C CA 1.282 60.279 59.018 -0.036 0.000 1.752 88 C CB -0.913 26.790 27.740 -0.062 0.000 1.998 88 C HN 0.609 nan 8.230 nan 0.000 0.489 89 M N 0.404 119.986 119.600 -0.030 0.000 2.117 89 M HA -0.171 4.322 4.480 0.021 0.000 0.262 89 M C 2.481 178.764 176.300 -0.028 0.000 1.065 89 M CA 1.664 56.946 55.300 -0.031 0.000 1.114 89 M CB -0.387 32.202 32.600 -0.018 0.000 1.361 89 M HN 0.302 nan 8.290 nan 0.000 0.408 90 R N 0.250 120.743 120.500 -0.010 0.000 2.070 90 R HA -0.152 4.201 4.340 0.021 0.000 0.233 90 R C 2.017 178.318 176.300 0.001 0.000 1.137 90 R CA 1.741 57.844 56.100 0.004 0.000 0.945 90 R CB -0.089 30.220 30.300 0.016 0.000 0.845 90 R HN 0.322 nan 8.270 nan 0.000 0.430 91 K N 0.802 121.203 120.400 0.002 0.000 2.147 91 K HA -0.184 4.149 4.320 0.021 0.000 0.205 91 K C 2.146 178.744 176.600 -0.003 0.000 1.049 91 K CA 0.989 57.284 56.287 0.012 0.000 0.936 91 K CB -0.484 32.030 32.500 0.024 0.000 0.722 91 K HN 0.330 nan 8.250 nan 0.000 0.446 92 L N 1.044 122.248 121.223 -0.033 0.000 1.994 92 L HA -0.174 4.179 4.340 0.021 0.000 0.208 92 L C 2.334 179.099 176.870 -0.174 0.000 1.071 92 L CA 1.226 56.021 54.840 -0.075 0.000 0.745 92 L CB -0.253 41.751 42.059 -0.092 0.000 0.892 92 L HN 0.081 nan 8.230 nan 0.000 0.431 93 L N -0.464 120.651 121.223 -0.180 0.000 2.083 93 L HA -0.254 4.099 4.340 0.021 0.000 0.209 93 L C 2.564 179.280 176.870 -0.257 0.000 1.083 93 L CA 1.147 55.799 54.840 -0.312 0.000 0.752 93 L CB -0.394 41.547 42.059 -0.198 0.000 0.899 93 L HN 0.343 nan 8.230 nan 0.000 0.433 94 L N -0.790 120.405 121.223 -0.046 0.000 2.083 94 L HA -0.266 4.087 4.340 0.021 0.000 0.209 94 L C 2.652 179.538 176.870 0.026 0.000 1.083 94 L CA 1.321 56.197 54.840 0.061 0.000 0.752 94 L CB -0.439 41.663 42.059 0.070 0.000 0.899 94 L HN 0.338 nan 8.230 nan 0.000 0.433 95 Q N -0.382 119.411 119.800 -0.012 0.000 2.119 95 Q HA -0.160 4.192 4.340 0.021 0.000 0.201 95 Q C 2.282 178.279 176.000 -0.005 0.000 0.972 95 Q CA 1.268 57.094 55.803 0.038 0.000 0.847 95 Q CB 0.126 28.938 28.738 0.123 0.000 0.903 95 Q HN 0.322 nan 8.270 nan 0.000 0.433 96 V N 0.342 120.086 119.914 -0.283 0.000 2.287 96 V HA -0.249 3.884 4.120 0.021 0.000 0.248 96 V C 1.852 177.819 176.094 -0.211 0.000 1.053 96 V CA 1.690 63.734 62.300 -0.425 0.000 1.027 96 V CB -0.554 30.845 31.823 -0.707 0.000 0.646 96 V HN 0.365 nan 8.190 nan 0.000 0.447 97 F N 0.608 120.476 119.950 -0.137 0.000 2.234 97 F HA -0.010 4.529 4.527 0.020 0.000 0.296 97 F C 2.287 177.962 175.800 -0.209 0.000 1.089 97 F CA 0.886 58.764 58.000 -0.203 0.000 1.343 97 F CB -1.019 37.874 39.000 -0.179 0.000 1.040 97 F HN 0.220 nan 8.300 nan 0.000 0.498 98 N N 0.103 118.845 118.700 0.070 0.000 2.216 98 N HA -0.155 4.598 4.740 0.021 0.000 0.183 98 N C 1.908 177.418 175.510 0.000 0.000 1.017 98 N CA 0.981 54.040 53.050 0.015 0.000 0.861 98 N CB -0.431 38.079 38.487 0.038 0.000 0.986 98 N HN 0.401 nan 8.380 nan 0.000 0.428 99 E N 0.793 121.014 120.200 0.034 0.000 2.072 99 E HA -0.071 4.291 4.350 0.021 0.000 0.190 99 E C 1.957 178.565 176.600 0.014 0.000 0.982 99 E CA 0.256 56.681 56.400 0.042 0.000 0.803 99 E CB 0.021 29.783 29.700 0.103 0.000 0.755 99 E HN 0.194 nan 8.360 nan 0.000 0.453 100 L N 0.825 122.041 121.223 -0.013 0.000 1.971 100 L HA -0.208 4.144 4.340 0.021 0.000 0.215 100 L C 2.433 179.213 176.870 -0.150 0.000 1.072 100 L CA 1.607 56.413 54.840 -0.056 0.000 0.758 100 L CB -0.402 41.587 42.059 -0.118 0.000 0.889 100 L HN 0.153 nan 8.230 nan 0.000 0.433 101 V N -0.092 119.616 119.914 -0.344 0.000 2.515 101 V HA -0.273 3.860 4.120 0.021 0.000 0.250 101 V C 2.348 178.423 176.094 -0.031 0.000 1.058 101 V CA 1.421 63.508 62.300 -0.355 0.000 1.064 101 V CB -0.241 31.331 31.823 -0.419 0.000 0.675 101 V HN 0.404 nan 8.190 nan 0.000 0.461 102 L N -0.847 120.362 121.223 -0.023 0.000 2.298 102 L HA 0.176 4.529 4.340 0.021 0.000 0.209 102 L C 0.758 177.646 176.870 0.031 0.000 1.084 102 L CA 0.384 55.234 54.840 0.016 0.000 0.816 102 L CB 0.027 42.091 42.059 0.008 0.000 0.967 102 L HN 0.285 nan 8.230 nan 0.000 0.460 103 D N -0.007 120.412 120.400 0.032 0.000 2.280 103 D HA 0.303 4.955 4.640 0.021 0.000 0.243 103 D C 0.757 177.084 176.300 0.046 0.000 1.129 103 D CA 0.159 54.178 54.000 0.032 0.000 0.848 103 D CB 2.031 42.846 40.800 0.026 0.000 1.107 103 D HN 0.074 nan 8.370 nan 0.000 0.471 104 A N 4.703 127.539 122.820 0.026 0.000 1.877 104 A HA -0.185 4.148 4.320 0.021 0.000 0.216 104 A C 2.082 179.666 177.584 0.000 0.000 1.186 104 A CA 1.544 53.586 52.037 0.008 0.000 0.620 104 A CB -0.304 18.682 19.000 -0.023 0.000 0.822 104 A HN 0.594 nan 8.150 nan 0.000 0.443 105 R N -0.634 119.866 120.500 0.000 0.000 2.082 105 R HA -0.113 4.239 4.340 0.021 0.000 0.234 105 R C 2.304 178.629 176.300 0.042 0.000 1.136 105 R CA 2.541 58.645 56.100 0.007 0.000 0.935 105 R CB -1.197 29.105 30.300 0.004 0.000 0.842 105 R HN 0.468 nan 8.270 nan 0.000 0.430 106 T N 0.469 115.054 114.554 0.052 0.000 2.665 106 T HA -0.236 4.127 4.350 0.021 0.000 0.268 106 T C 1.752 176.523 174.700 0.118 0.000 1.035 106 T CA 1.831 63.979 62.100 0.079 0.000 1.151 106 T CB -0.337 68.574 68.868 0.071 0.000 0.862 106 T HN 0.353 nan 8.240 nan 0.000 0.438 107 R N 0.762 121.341 120.500 0.132 0.000 2.081 107 R HA -0.034 4.319 4.340 0.021 0.000 0.235 107 R C 2.453 178.879 176.300 0.210 0.000 1.131 107 R CA 1.378 57.604 56.100 0.211 0.000 0.960 107 R CB -0.070 30.378 30.300 0.248 0.000 0.856 107 R HN 0.316 nan 8.270 nan 0.000 0.436 108 R N -0.149 120.434 120.500 0.138 0.000 2.153 108 R HA 0.070 4.423 4.340 0.021 0.000 0.218 108 R C 2.248 178.702 176.300 0.256 0.000 1.072 108 R CA 1.011 57.216 56.100 0.175 0.000 0.990 108 R CB -0.034 30.198 30.300 -0.114 0.000 0.889 108 R HN 0.305 nan 8.270 nan 0.000 0.452 109 I N 0.780 121.454 120.570 0.173 0.000 2.286 109 I HA -0.207 3.976 4.170 0.021 0.000 0.245 109 I C 1.336 177.552 176.117 0.165 0.000 1.104 109 I CA 1.159 62.555 61.300 0.160 0.000 1.397 109 I CB -0.240 37.830 38.000 0.116 0.000 1.072 109 I HN 0.139 nan 8.210 nan 0.000 0.417 110 N N 0.727 119.539 118.700 0.186 0.000 2.104 110 N HA -0.251 4.502 4.740 0.021 0.000 0.190 110 N C 1.760 177.412 175.510 0.237 0.000 1.024 110 N CA 1.246 54.439 53.050 0.238 0.000 0.853 110 N CB -0.131 38.502 38.487 0.243 0.000 1.008 110 N HN 0.239 nan 8.380 nan 0.000 0.424 111 E N 0.902 121.240 120.200 0.231 0.000 2.058 111 E HA -0.107 4.255 4.350 0.021 0.000 0.194 111 E C 1.693 178.374 176.600 0.136 0.000 0.997 111 E CA 1.128 57.653 56.400 0.209 0.000 0.801 111 E CB -0.317 29.585 29.700 0.336 0.000 0.746 111 E HN 0.382 nan 8.360 nan 0.000 0.450 112 I N 0.138 120.804 120.570 0.160 0.000 2.127 112 I HA -0.303 3.879 4.170 0.021 0.000 0.241 112 I C 2.408 178.531 176.117 0.009 0.000 1.075 112 I CA 1.141 62.493 61.300 0.087 0.000 1.334 112 I CB -0.346 37.741 38.000 0.145 0.000 1.040 112 I HN 0.156 nan 8.210 nan 0.000 0.405 113 L N -0.404 120.823 121.223 0.007 0.000 2.012 113 L HA -0.273 4.079 4.340 0.021 0.000 0.210 113 L C 2.702 179.470 176.870 -0.169 0.000 1.073 113 L CA 1.504 56.295 54.840 -0.082 0.000 0.748 113 L CB -0.992 40.998 42.059 -0.114 0.000 0.891 113 L HN 0.405 nan 8.230 nan 0.000 0.431 114 H N -1.612 117.371 119.070 -0.146 0.000 2.415 114 H HA 0.011 4.579 4.556 0.020 0.000 0.297 114 H C 1.451 176.570 175.328 -0.349 0.000 1.048 114 H CA 1.144 57.006 56.048 -0.309 0.000 1.365 114 H CB 0.415 29.869 29.762 -0.514 0.000 1.421 114 H HN 0.396 nan 8.280 nan 0.000 0.533 115 H N -0.615 118.484 119.070 0.048 0.000 3.058 115 H HA 0.284 4.852 4.556 0.019 0.000 0.266 115 H C 0.377 175.655 175.328 -0.084 0.000 1.135 115 H CA 0.059 56.086 56.048 -0.036 0.000 1.174 115 H CB 1.114 30.846 29.762 -0.050 0.000 1.581 115 H HN 0.189 nan 8.280 nan 0.000 0.553 116 K N 0.306 120.712 120.400 0.010 0.000 2.895 116 K HA 0.259 4.591 4.320 0.021 0.000 0.200 116 K C -0.941 175.613 176.600 -0.077 0.000 1.133 116 K CA -0.005 56.259 56.287 -0.039 0.000 1.060 116 K CB 1.123 33.591 32.500 -0.054 0.000 0.735 116 K HN -0.002 nan 8.250 nan 0.000 0.451 117 C N 1.557 120.798 119.300 -0.098 0.000 2.679 117 C HA 0.301 4.773 4.460 0.021 0.000 0.354 117 C C -0.910 174.011 174.990 -0.116 0.000 1.067 117 C CA -0.478 58.472 59.018 -0.113 0.000 1.317 117 C CB 0.285 27.959 27.740 -0.110 0.000 1.843 117 C HN 0.461 nan 8.230 nan 0.000 0.459 118 E N 4.057 124.219 120.200 -0.064 0.000 2.283 118 E HA 0.332 4.694 4.350 0.021 0.000 0.278 118 E C -0.803 175.891 176.600 0.155 0.000 1.027 118 E CA -0.160 56.208 56.400 -0.054 0.000 0.843 118 E CB 1.095 30.781 29.700 -0.023 0.000 1.062 118 E HN 0.658 nan 8.360 nan 0.000 0.401 119 F N 2.473 122.401 119.950 -0.037 0.000 2.413 119 F HA 0.186 4.724 4.527 0.019 0.000 0.359 119 F C 0.827 176.614 175.800 -0.021 0.000 1.122 119 F CA -0.615 57.366 58.000 -0.031 0.000 1.160 119 F CB 0.761 39.745 39.000 -0.026 0.000 1.146 119 F HN 0.356 nan 8.300 nan 0.000 0.514 120 T N -1.904 112.748 114.554 0.163 0.000 2.906 120 T HA 0.219 4.582 4.350 0.021 0.000 0.295 120 T C 0.145 174.878 174.700 0.054 0.000 1.075 120 T CA -0.896 61.257 62.100 0.087 0.000 1.005 120 T CB 1.857 70.760 68.868 0.058 0.000 1.136 120 T HN 0.534 nan 8.240 nan 0.000 0.498 121 D N -0.305 120.117 120.400 0.037 0.000 2.363 121 D HA -0.040 4.613 4.640 0.021 0.000 0.220 121 D C 1.120 177.428 176.300 0.014 0.000 0.994 121 D CA 0.390 54.401 54.000 0.019 0.000 0.890 121 D CB -0.051 40.757 40.800 0.015 0.000 0.906 121 D HN 0.628 nan 8.370 nan 0.000 0.530 122 D N 0.647 121.059 120.400 0.019 0.000 2.213 122 D HA -0.102 4.551 4.640 0.021 0.000 0.205 122 D C 1.586 177.897 176.300 0.018 0.000 0.961 122 D CA 1.094 55.105 54.000 0.018 0.000 0.853 122 D CB -0.744 40.069 40.800 0.021 0.000 0.967 122 D HN 0.404 nan 8.370 nan 0.000 0.496 123 M N 0.903 120.516 119.600 0.022 0.000 3.123 123 M HA 0.478 4.971 4.480 0.021 0.000 0.283 123 M C 1.684 177.982 176.300 -0.004 0.000 1.191 123 M CA -0.132 55.179 55.300 0.018 0.000 1.012 123 M CB -1.249 31.370 32.600 0.031 0.000 1.247 123 M HN 0.458 nan 8.290 nan 0.000 0.542 124 C N -2.087 117.203 119.300 -0.017 0.000 2.422 124 C HA -0.100 4.373 4.460 0.021 0.000 0.279 124 C C 1.949 176.885 174.990 -0.090 0.000 1.305 124 C CA 1.404 60.392 59.018 -0.050 0.000 1.757 124 C CB -1.247 26.471 27.740 -0.035 0.000 1.962 124 C HN 0.775 nan 8.230 nan 0.000 0.499 125 E N 1.103 121.267 120.200 -0.059 0.000 2.233 125 E HA -0.195 4.167 4.350 0.021 0.000 0.199 125 E C 1.955 178.490 176.600 -0.108 0.000 1.004 125 E CA 1.641 58.003 56.400 -0.063 0.000 0.819 125 E CB -0.253 29.434 29.700 -0.021 0.000 0.738 125 E HN 0.779 nan 8.360 nan 0.000 0.478 126 I N 0.244 120.740 120.570 -0.124 0.000 2.202 126 I HA -0.263 3.920 4.170 0.021 0.000 0.242 126 I C 2.688 178.543 176.117 -0.437 0.000 1.091 126 I CA 1.012 62.209 61.300 -0.172 0.000 1.368 126 I CB -0.198 37.774 38.000 -0.047 0.000 1.058 126 I HN -0.001 nan 8.210 nan 0.000 0.410 127 R N 0.664 120.771 120.500 -0.654 0.000 2.073 127 R HA -0.214 4.138 4.340 0.021 0.000 0.234 127 R C 2.365 178.379 176.300 -0.477 0.000 1.134 127 R CA 1.660 57.177 56.100 -0.972 0.000 0.952 127 R CB -0.152 29.711 30.300 -0.728 0.000 0.850 127 R HN 0.357 nan 8.270 nan 0.000 0.433 128 Q N 0.031 119.663 119.800 -0.281 0.000 2.077 128 Q HA -0.256 4.097 4.340 0.021 0.000 0.206 128 Q C 2.256 178.171 176.000 -0.142 0.000 0.989 128 Q CA 2.294 57.997 55.803 -0.167 0.000 0.853 128 Q CB -0.016 28.656 28.738 -0.109 0.000 0.907 128 Q HN 0.478 nan 8.270 nan 0.000 0.418 129 Q N -0.257 119.460 119.800 -0.138 0.000 2.030 129 Q HA -0.216 4.137 4.340 0.021 0.000 0.204 129 Q C 2.138 178.082 176.000 -0.095 0.000 0.986 129 Q CA 1.399 57.148 55.803 -0.090 0.000 0.843 129 Q CB -0.170 28.527 28.738 -0.069 0.000 0.904 129 Q HN 0.094 nan 8.270 nan 0.000 0.420 130 R N 0.783 121.190 120.500 -0.156 0.000 2.148 130 R HA -0.112 4.241 4.340 0.021 0.000 0.227 130 R C 1.973 178.220 176.300 -0.088 0.000 1.103 130 R CA 1.359 57.396 56.100 -0.104 0.000 0.983 130 R CB 0.066 30.299 30.300 -0.111 0.000 0.874 130 R HN 0.327 nan 8.270 nan 0.000 0.451 131 Q N -1.198 118.522 119.800 -0.132 0.000 2.083 131 Q HA -0.055 4.298 4.340 0.021 0.000 0.198 131 Q C 2.027 177.982 176.000 -0.075 0.000 0.969 131 Q CA 1.795 57.538 55.803 -0.100 0.000 0.838 131 Q CB 0.081 28.753 28.738 -0.109 0.000 0.900 131 Q HN 0.262 nan 8.270 nan 0.000 0.436 132 S N 0.907 116.568 115.700 -0.064 0.000 2.368 132 S HA -0.152 4.331 4.470 0.021 0.000 0.225 132 S C 2.079 176.663 174.600 -0.026 0.000 1.030 132 S CA 1.044 59.220 58.200 -0.040 0.000 0.999 132 S CB -0.282 62.899 63.200 -0.031 0.000 0.844 132 S HN 0.487 nan 8.310 nan 0.000 0.459 133 A N 0.960 123.769 122.820 -0.018 0.000 1.933 133 A HA -0.032 4.301 4.320 0.021 0.000 0.218 133 A C 2.309 179.897 177.584 0.008 0.000 1.175 133 A CA 1.394 53.437 52.037 0.010 0.000 0.628 133 A CB -0.757 18.259 19.000 0.027 0.000 0.814 133 A HN 0.351 nan 8.150 nan 0.000 0.444 134 V N -0.239 119.654 119.914 -0.035 0.000 2.453 134 V HA -0.180 3.953 4.120 0.021 0.000 0.247 134 V C 2.499 178.490 176.094 -0.172 0.000 1.048 134 V CA 1.649 63.866 62.300 -0.139 0.000 1.049 134 V CB -0.617 31.080 31.823 -0.210 0.000 0.672 134 V HN 0.551 nan 8.190 nan 0.000 0.457 135 L N -0.178 120.986 121.223 -0.098 0.000 2.083 135 L HA -0.179 4.174 4.340 0.021 0.000 0.209 135 L C 2.245 179.127 176.870 0.020 0.000 1.083 135 L CA 1.518 56.336 54.840 -0.036 0.000 0.752 135 L CB -0.570 41.469 42.059 -0.032 0.000 0.899 135 L HN 0.344 nan 8.230 nan 0.000 0.433 136 D N -1.073 119.330 120.400 0.005 0.000 2.084 136 D HA -0.200 4.453 4.640 0.021 0.000 0.196 136 D C 2.201 178.519 176.300 0.029 0.000 0.985 136 D CA 1.242 55.252 54.000 0.017 0.000 0.826 136 D CB -0.647 40.164 40.800 0.017 0.000 0.978 136 D HN 0.322 nan 8.370 nan 0.000 0.456 137 C N 0.677 120.005 119.300 0.046 0.000 2.401 137 C HA -0.226 4.247 4.460 0.021 0.000 0.276 137 C C 2.627 177.669 174.990 0.086 0.000 1.233 137 C CA 1.467 60.539 59.018 0.091 0.000 1.753 137 C CB -1.158 26.694 27.740 0.187 0.000 2.029 137 C HN 0.413 nan 8.230 nan 0.000 0.478 138 H N 1.259 120.276 119.070 -0.087 0.000 2.267 138 H HA -0.036 4.533 4.556 0.021 0.000 0.297 138 H C 2.354 177.662 175.328 -0.033 0.000 1.080 138 H CA 3.569 59.562 56.048 -0.092 0.000 1.278 138 H CB -0.492 29.175 29.762 -0.159 0.000 1.365 138 H HN 0.451 nan 8.280 nan 0.000 0.489 139 K N 0.366 120.680 120.400 -0.143 0.000 2.059 139 K HA -0.132 4.201 4.320 0.021 0.000 0.212 139 K C 2.707 179.224 176.600 -0.139 0.000 1.050 139 K CA 1.828 58.007 56.287 -0.179 0.000 0.927 139 K CB -1.887 30.577 32.500 -0.060 0.000 0.714 139 K HN 0.646 nan 8.250 nan 0.000 0.447 140 G N 0.819 109.580 108.800 -0.065 0.000 2.421 140 G HA2 -0.147 3.826 3.960 0.021 0.000 0.216 140 G HA3 -0.147 3.826 3.960 0.021 0.000 0.216 140 G C 1.850 176.727 174.900 -0.040 0.000 1.171 140 G CA 1.131 46.209 45.100 -0.036 0.000 0.775 140 G HN 0.561 nan 8.290 nan 0.000 0.543 141 I N 0.903 121.458 120.570 -0.025 0.000 2.226 141 I HA -0.166 4.017 4.170 0.021 0.000 0.245 141 I C 2.974 179.058 176.117 -0.055 0.000 1.100 141 I CA 1.485 62.783 61.300 -0.003 0.000 1.374 141 I CB -0.568 37.482 38.000 0.083 0.000 1.057 141 I HN 0.080 nan 8.210 nan 0.000 0.413 142 T N 1.320 115.780 114.554 -0.157 0.000 2.708 142 T HA -0.147 4.216 4.350 0.021 0.000 0.266 142 T C 2.003 176.645 174.700 -0.096 0.000 1.037 142 T CA 1.157 63.157 62.100 -0.167 0.000 1.146 142 T CB -0.347 68.327 68.868 -0.323 0.000 0.865 142 T HN 0.230 nan 8.240 nan 0.000 0.435 143 L N 0.584 121.753 121.223 -0.089 0.000 1.978 143 L HA -0.248 4.104 4.340 0.021 0.000 0.218 143 L C 3.025 179.871 176.870 -0.040 0.000 1.075 143 L CA 1.810 56.617 54.840 -0.055 0.000 0.767 143 L CB -0.783 41.248 42.059 -0.047 0.000 0.890 143 L HN 0.300 nan 8.230 nan 0.000 0.434 144 A N -0.051 122.748 122.820 -0.035 0.000 1.851 144 A HA -0.236 4.097 4.320 0.021 0.000 0.216 144 A C 2.162 179.733 177.584 -0.021 0.000 1.195 144 A CA 1.838 53.859 52.037 -0.026 0.000 0.622 144 A CB -0.942 18.045 19.000 -0.022 0.000 0.831 144 A HN 0.420 nan 8.150 nan 0.000 0.444 145 L N -0.764 120.448 121.223 -0.018 0.000 2.013 145 L HA -0.281 4.071 4.340 0.021 0.000 0.212 145 L C 3.122 179.983 176.870 -0.013 0.000 1.073 145 L CA 1.349 56.183 54.840 -0.010 0.000 0.753 145 L CB -0.782 41.275 42.059 -0.003 0.000 0.890 145 L HN 0.471 nan 8.230 nan 0.000 0.432 146 A N 0.362 123.169 122.820 -0.021 0.000 1.917 146 A HA -0.241 4.092 4.320 0.021 0.000 0.219 146 A C 2.043 179.617 177.584 -0.016 0.000 1.182 146 A CA 2.189 54.214 52.037 -0.019 0.000 0.633 146 A CB -0.626 18.358 19.000 -0.027 0.000 0.819 146 A HN 0.489 nan 8.150 nan 0.000 0.448 147 N N 0.294 118.983 118.700 -0.018 0.000 2.244 147 N HA -0.046 4.707 4.740 0.021 0.000 0.183 147 N C 1.803 177.306 175.510 -0.012 0.000 1.016 147 N CA 1.421 54.462 53.050 -0.016 0.000 0.866 147 N CB -0.572 37.904 38.487 -0.018 0.000 0.980 147 N HN 0.496 nan 8.380 nan 0.000 0.430 148 A N 0.719 123.532 122.820 -0.012 0.000 1.898 148 A HA -0.047 4.285 4.320 0.021 0.000 0.216 148 A C 2.478 180.058 177.584 -0.007 0.000 1.181 148 A CA 1.117 53.149 52.037 -0.008 0.000 0.620 148 A CB -0.733 18.263 19.000 -0.006 0.000 0.819 148 A HN 0.076 nan 8.150 nan 0.000 0.442 149 V N 0.277 120.187 119.914 -0.006 0.000 2.237 149 V HA -0.296 3.837 4.120 0.021 0.000 0.245 149 V C 2.659 178.750 176.094 -0.005 0.000 1.046 149 V CA 2.413 64.710 62.300 -0.005 0.000 1.007 149 V CB -0.859 30.962 31.823 -0.005 0.000 0.638 149 V HN 0.719 nan 8.190 nan 0.000 0.445 150 R N 0.126 120.622 120.500 -0.007 0.000 2.117 150 R HA -0.183 4.170 4.340 0.021 0.000 0.243 150 R C 2.180 178.476 176.300 -0.006 0.000 1.143 150 R CA 1.577 57.673 56.100 -0.006 0.000 0.968 150 R CB -0.151 30.144 30.300 -0.008 0.000 0.863 150 R HN 0.336 nan 8.270 nan 0.000 0.444 151 R N -0.599 119.897 120.500 -0.006 0.000 2.310 151 R HA 0.076 4.429 4.340 0.021 0.000 0.202 151 R C 0.876 177.173 176.300 -0.004 0.000 0.933 151 R CA 0.784 56.880 56.100 -0.005 0.000 1.054 151 R CB 0.475 30.771 30.300 -0.006 0.000 0.985 151 R HN 0.601 nan 8.270 nan 0.000 0.489 152 G N 1.288 110.086 108.800 -0.004 0.000 2.148 152 G HA2 -0.326 3.647 3.960 0.021 0.000 0.254 152 G HA3 -0.326 3.647 3.960 0.021 0.000 0.254 152 G C 0.758 175.656 174.900 -0.003 0.000 0.981 152 G CA 0.440 45.538 45.100 -0.003 0.000 0.670 152 G HN 0.420 nan 8.290 nan 0.000 0.528 153 Q N -1.000 118.798 119.800 -0.004 0.000 2.354 153 Q HA 0.400 4.752 4.340 0.021 0.000 0.203 153 Q C 1.145 177.143 176.000 -0.003 0.000 0.933 153 Q CA 0.543 56.343 55.803 -0.004 0.000 0.901 153 Q CB 0.603 29.338 28.738 -0.004 0.000 1.007 153 Q HN 0.587 nan 8.270 nan 0.000 0.495 154 L N 1.053 122.274 121.223 -0.003 0.000 2.341 154 L HA 0.468 4.821 4.340 0.021 0.000 0.267 154 L C -2.358 174.511 176.870 -0.002 0.000 1.009 154 L CA -2.655 52.184 54.840 -0.002 0.000 0.819 154 L CB 1.566 43.624 42.059 -0.001 0.000 1.323 154 L HN -0.184 nan 8.230 nan 0.000 0.425 155 P HA -0.078 nan 4.420 nan 0.000 0.264 155 P C 0.655 177.955 177.300 -0.001 0.000 1.173 155 P CA 0.317 63.416 63.100 -0.001 0.000 0.761 155 P CB 0.502 32.202 31.700 -0.000 0.000 0.794 156 G N 1.989 110.788 108.800 -0.001 0.000 2.509 156 G HA2 -0.211 3.762 3.960 0.021 0.000 0.218 156 G HA3 -0.211 3.762 3.960 0.021 0.000 0.218 156 G C 0.986 175.886 174.900 0.000 0.000 1.124 156 G CA 0.275 45.374 45.100 -0.001 0.000 0.776 156 G HN 0.607 nan 8.290 nan 0.000 0.547 157 E N -0.293 119.907 120.200 0.001 0.000 2.499 157 E HA 0.230 4.592 4.350 0.021 0.000 0.199 157 E C 0.369 176.971 176.600 0.004 0.000 1.016 157 E CA -0.522 55.880 56.400 0.002 0.000 0.933 157 E CB 0.027 29.729 29.700 0.002 0.000 1.050 157 E HN 0.154 nan 8.360 nan 0.000 0.462 158 L N 2.118 123.343 121.223 0.004 0.000 2.559 158 L HA -0.023 4.330 4.340 0.021 0.000 0.274 158 L C 0.064 176.940 176.870 0.010 0.000 1.205 158 L CA 0.630 55.474 54.840 0.007 0.000 0.907 158 L CB 0.435 42.498 42.059 0.006 0.000 1.153 158 L HN 0.116 nan 8.230 nan 0.000 0.490 159 D N 4.166 124.575 120.400 0.015 0.000 2.344 159 D HA 0.144 4.797 4.640 0.021 0.000 0.253 159 D C 0.664 176.980 176.300 0.026 0.000 1.255 159 D CA 0.218 54.230 54.000 0.020 0.000 0.894 159 D CB 1.742 42.557 40.800 0.024 0.000 1.067 159 D HN 0.659 nan 8.370 nan 0.000 0.492 160 A N 4.650 127.481 122.820 0.018 0.000 1.929 160 A HA -0.107 4.225 4.320 0.021 0.000 0.216 160 A C 1.793 179.394 177.584 0.028 0.000 1.176 160 A CA 0.832 52.877 52.037 0.012 0.000 0.628 160 A CB -0.105 18.890 19.000 -0.010 0.000 0.816 160 A HN 0.646 nan 8.150 nan 0.000 0.444 161 E N -0.590 119.638 120.200 0.047 0.000 2.285 161 E HA -0.084 4.278 4.350 0.021 0.000 0.194 161 E C 2.082 178.796 176.600 0.190 0.000 0.997 161 E CA 0.527 57.001 56.400 0.123 0.000 0.845 161 E CB -0.043 29.737 29.700 0.133 0.000 0.782 161 E HN 0.538 nan 8.360 nan 0.000 0.491 162 R N 0.325 120.888 120.500 0.106 0.000 2.128 162 R HA 0.120 4.473 4.340 0.021 0.000 0.211 162 R C 2.285 178.640 176.300 0.090 0.000 1.067 162 R CA 0.763 56.916 56.100 0.087 0.000 1.010 162 R CB -0.010 30.323 30.300 0.055 0.000 0.922 162 R HN 0.023 nan 8.270 nan 0.000 0.457 163 A N 0.910 123.777 122.820 0.077 0.000 2.019 163 A HA -0.076 4.256 4.320 0.021 0.000 0.219 163 A C 2.168 179.817 177.584 0.108 0.000 1.164 163 A CA 1.665 53.747 52.037 0.074 0.000 0.644 163 A CB -0.363 18.666 19.000 0.048 0.000 0.805 163 A HN 0.391 nan 8.150 nan 0.000 0.449 164 A N -0.569 122.334 122.820 0.139 0.000 1.898 164 A HA 0.129 4.462 4.320 0.021 0.000 0.214 164 A C 2.164 179.915 177.584 0.277 0.000 1.183 164 A CA 1.344 53.496 52.037 0.193 0.000 0.622 164 A CB -0.832 18.251 19.000 0.139 0.000 0.824 164 A HN 0.333 nan 8.150 nan 0.000 0.444 165 V N 0.365 120.423 119.914 0.239 0.000 2.252 165 V HA -0.331 3.802 4.120 0.021 0.000 0.249 165 V C 3.065 179.279 176.094 0.201 0.000 1.056 165 V CA 2.199 64.586 62.300 0.144 0.000 1.022 165 V CB -1.441 30.402 31.823 0.033 0.000 0.641 165 V HN 0.596 nan 8.190 nan 0.000 0.445 166 A N -1.144 121.770 122.820 0.157 0.000 1.978 166 A HA -0.252 4.080 4.320 0.021 0.000 0.220 166 A C 2.233 179.931 177.584 0.190 0.000 1.170 166 A CA 2.306 54.430 52.037 0.145 0.000 0.636 166 A CB -0.463 18.593 19.000 0.093 0.000 0.810 166 A HN 0.429 nan 8.150 nan 0.000 0.448 167 M N -2.314 117.409 119.600 0.205 0.000 2.216 167 M HA 0.078 4.571 4.480 0.021 0.000 0.264 167 M C 1.996 178.455 176.300 0.265 0.000 1.080 167 M CA 1.041 56.473 55.300 0.220 0.000 1.153 167 M CB -0.948 31.754 32.600 0.171 0.000 1.356 167 M HN 0.483 nan 8.290 nan 0.000 0.432 168 F N 1.236 121.266 119.950 0.134 0.000 2.025 168 F HA -0.294 4.245 4.527 0.020 0.000 0.297 168 F C 2.346 178.221 175.800 0.125 0.000 1.132 168 F CA 2.581 60.648 58.000 0.112 0.000 1.191 168 F CB -0.612 38.446 39.000 0.097 0.000 0.963 168 F HN 0.235 nan 8.300 nan 0.000 0.481 169 A N -1.029 122.020 122.820 0.381 0.000 1.958 169 A HA -0.323 4.010 4.320 0.021 0.000 0.221 169 A C 2.056 179.750 177.584 0.184 0.000 1.178 169 A CA 2.155 54.352 52.037 0.268 0.000 0.642 169 A CB -1.656 17.481 19.000 0.228 0.000 0.816 169 A HN 0.735 nan 8.150 nan 0.000 0.453 170 Y N 0.087 120.435 120.300 0.080 0.000 2.176 170 Y HA -0.044 4.519 4.550 0.022 0.000 0.291 170 Y C 2.268 178.202 175.900 0.056 0.000 1.122 170 Y CA 1.593 59.736 58.100 0.073 0.000 1.128 170 Y CB -0.441 38.078 38.460 0.099 0.000 1.005 170 Y HN 0.030 nan 8.280 nan 0.000 0.509 171 V N 1.112 120.984 119.914 -0.071 0.000 2.252 171 V HA -0.359 3.774 4.120 0.021 0.000 0.249 171 V C 2.109 178.081 176.094 -0.203 0.000 1.056 171 V CA 2.434 64.644 62.300 -0.150 0.000 1.022 171 V CB -0.966 30.782 31.823 -0.126 0.000 0.641 171 V HN 0.480 nan 8.190 nan 0.000 0.445 172 D N 0.269 120.504 120.400 -0.275 0.000 2.106 172 D HA -0.161 4.491 4.640 0.021 0.000 0.191 172 D C 2.172 178.399 176.300 -0.121 0.000 0.997 172 D CA 1.836 55.715 54.000 -0.201 0.000 0.834 172 D CB -0.586 40.094 40.800 -0.199 0.000 0.956 172 D HN 0.367 nan 8.370 nan 0.000 0.448 173 G N 0.008 108.748 108.800 -0.100 0.000 2.446 173 G HA2 -0.250 3.723 3.960 0.021 0.000 0.217 173 G HA3 -0.250 3.723 3.960 0.021 0.000 0.217 173 G C 1.539 176.330 174.900 -0.181 0.000 1.168 173 G CA 0.869 45.913 45.100 -0.093 0.000 0.771 173 G HN 0.344 nan 8.290 nan 0.000 0.551 174 L N 0.533 121.576 121.223 -0.301 0.000 2.131 174 L HA 0.144 4.497 4.340 0.021 0.000 0.210 174 L C 2.624 179.330 176.870 -0.272 0.000 1.092 174 L CA 1.149 55.753 54.840 -0.393 0.000 0.759 174 L CB -0.237 41.434 42.059 -0.647 0.000 0.903 174 L HN 0.261 nan 8.230 nan 0.000 0.435 175 I N -1.177 119.281 120.570 -0.186 0.000 2.353 175 I HA -0.231 3.952 4.170 0.021 0.000 0.248 175 I C 2.635 178.641 176.117 -0.186 0.000 1.119 175 I CA 0.921 62.150 61.300 -0.118 0.000 1.417 175 I CB -0.240 37.704 38.000 -0.093 0.000 1.078 175 I HN 0.252 nan 8.210 nan 0.000 0.421 176 R N 0.736 121.028 120.500 -0.347 0.000 2.115 176 R HA -0.117 4.235 4.340 0.021 0.000 0.230 176 R C 2.483 178.729 176.300 -0.089 0.000 1.111 176 R CA 0.977 56.864 56.100 -0.355 0.000 0.976 176 R CB -0.049 30.053 30.300 -0.330 0.000 0.870 176 R HN 0.149 nan 8.270 nan 0.000 0.445 177 R N -0.237 120.205 120.500 -0.096 0.000 2.075 177 R HA -0.178 4.175 4.340 0.021 0.000 0.232 177 R C 1.808 178.064 176.300 -0.073 0.000 1.126 177 R CA 1.620 57.671 56.100 -0.082 0.000 0.963 177 R CB -0.629 29.596 30.300 -0.125 0.000 0.858 177 R HN 0.399 nan 8.270 nan 0.000 0.435 178 W N 1.299 122.456 121.300 -0.239 0.000 2.388 178 W HA -0.116 4.557 4.660 0.022 0.000 0.294 178 W C 1.750 178.195 176.519 -0.123 0.000 1.212 178 W CA 1.050 58.263 57.345 -0.220 0.000 1.271 178 W CB -0.411 28.878 29.460 -0.285 0.000 1.126 178 W HN -0.023 nan 8.180 nan 0.000 0.535 179 L N 0.285 121.460 121.223 -0.080 0.000 2.042 179 L HA -0.247 4.106 4.340 0.021 0.000 0.210 179 L C 2.490 179.249 176.870 -0.184 0.000 1.076 179 L CA 1.537 56.274 54.840 -0.171 0.000 0.749 179 L CB -1.141 40.949 42.059 0.053 0.000 0.893 179 L HN 0.170 nan 8.230 nan 0.000 0.432 180 L N -0.550 120.619 121.223 -0.090 0.000 2.044 180 L HA -0.015 4.337 4.340 0.021 0.000 0.205 180 L C 0.817 177.562 176.870 -0.208 0.000 1.075 180 L CA 1.681 56.429 54.840 -0.153 0.000 0.747 180 L CB 0.125 42.117 42.059 -0.111 0.000 0.903 180 L HN 0.067 nan 8.230 nan 0.000 0.435 181 L N 0.440 121.529 121.223 -0.224 0.000 2.495 181 L HA 0.316 4.669 4.340 0.021 0.000 0.248 181 L C -1.783 174.895 176.870 -0.319 0.000 1.229 181 L CA -1.212 53.495 54.840 -0.221 0.000 0.942 181 L CB 0.935 42.909 42.059 -0.142 0.000 1.242 181 L HN -0.064 nan 8.230 nan 0.000 0.484 182 P HA -0.136 nan 4.420 nan 0.000 0.221 182 P C 0.579 177.694 177.300 -0.308 0.000 1.145 182 P CA 1.187 63.835 63.100 -0.755 0.000 0.795 182 P CB 0.269 31.528 31.700 -0.735 0.000 0.775 183 D N -1.569 118.725 120.400 -0.176 0.000 2.305 183 D HA -0.052 4.601 4.640 0.021 0.000 0.206 183 D C 1.976 178.263 176.300 -0.021 0.000 0.974 183 D CA 1.052 55.015 54.000 -0.062 0.000 0.871 183 D CB -0.464 40.303 40.800 -0.056 0.000 0.947 183 D HN 0.245 nan 8.370 nan 0.000 0.516 184 S N -0.152 115.519 115.700 -0.049 0.000 2.436 184 S HA -0.008 4.475 4.470 0.021 0.000 0.228 184 S C 0.896 175.506 174.600 0.017 0.000 1.014 184 S CA 0.066 58.257 58.200 -0.015 0.000 0.950 184 S CB 0.115 63.291 63.200 -0.041 0.000 0.784 184 S HN -0.057 nan 8.310 nan 0.000 0.504 185 V N 2.952 122.871 119.914 0.008 0.000 2.349 185 V HA 0.335 4.468 4.120 0.021 0.000 0.284 185 V C -0.709 175.443 176.094 0.097 0.000 1.014 185 V CA -0.794 61.488 62.300 -0.029 0.000 0.826 185 V CB 1.067 32.714 31.823 -0.293 0.000 1.009 185 V HN 0.288 nan 8.190 nan 0.000 0.431 186 D N 3.888 124.389 120.400 0.169 0.000 2.541 186 D HA 0.036 4.689 4.640 0.021 0.000 0.231 186 D C 0.939 177.311 176.300 0.119 0.000 1.163 186 D CA -0.064 54.047 54.000 0.184 0.000 1.077 186 D CB 0.671 41.592 40.800 0.202 0.000 1.110 186 D HN 0.390 nan 8.370 nan 0.000 0.499 187 L N 3.835 124.987 121.223 -0.119 0.000 2.027 187 L HA -0.065 4.288 4.340 0.021 0.000 0.206 187 L C 1.779 178.527 176.870 -0.203 0.000 1.074 187 L CA 1.419 55.998 54.840 -0.435 0.000 0.745 187 L CB -0.622 40.851 42.059 -0.977 0.000 0.898 187 L HN 0.447 nan 8.230 nan 0.000 0.433 188 L N -0.551 120.586 121.223 -0.142 0.000 2.072 188 L HA 0.112 4.465 4.340 0.021 0.000 0.205 188 L C 2.305 179.190 176.870 0.026 0.000 1.079 188 L CA 2.000 56.806 54.840 -0.056 0.000 0.752 188 L CB -1.509 40.525 42.059 -0.042 0.000 0.906 188 L HN 0.275 nan 8.230 nan 0.000 0.436 189 G N -1.420 107.415 108.800 0.058 0.000 2.443 189 G HA2 -0.183 3.790 3.960 0.021 0.000 0.219 189 G HA3 -0.183 3.790 3.960 0.021 0.000 0.219 189 G C 0.930 175.878 174.900 0.079 0.000 1.131 189 G CA 0.847 45.988 45.100 0.069 0.000 0.775 189 G HN 0.474 nan 8.290 nan 0.000 0.547 190 D N 0.073 120.557 120.400 0.140 0.000 2.623 190 D HA 0.101 4.754 4.640 0.021 0.000 0.252 190 D C 2.456 178.867 176.300 0.185 0.000 1.294 190 D CA 0.020 54.086 54.000 0.110 0.000 0.824 190 D CB 1.006 41.840 40.800 0.056 0.000 1.070 190 D HN 0.209 nan 8.370 nan 0.000 0.487 191 V N -1.254 118.769 119.914 0.181 0.000 2.428 191 V HA -0.295 3.837 4.120 0.021 0.000 0.255 191 V C 1.862 178.074 176.094 0.197 0.000 1.080 191 V CA 1.610 64.025 62.300 0.193 0.000 1.083 191 V CB -0.503 31.408 31.823 0.146 0.000 0.665 191 V HN 0.116 nan 8.190 nan 0.000 0.461 192 E N 0.353 120.613 120.200 0.100 0.000 2.051 192 E HA -0.128 4.235 4.350 0.021 0.000 0.189 192 E C 2.323 178.931 176.600 0.013 0.000 0.979 192 E CA 1.128 57.568 56.400 0.065 0.000 0.803 192 E CB -0.153 29.565 29.700 0.029 0.000 0.761 192 E HN 0.669 nan 8.360 nan 0.000 0.451 193 K N 0.246 120.586 120.400 -0.099 0.000 2.044 193 K HA -0.190 4.142 4.320 0.021 0.000 0.210 193 K C 1.905 178.372 176.600 -0.221 0.000 1.049 193 K CA 1.759 57.896 56.287 -0.250 0.000 0.927 193 K CB -0.263 31.950 32.500 -0.478 0.000 0.713 193 K HN 0.219 nan 8.250 nan 0.000 0.443 194 W N 0.442 121.761 121.300 0.031 0.000 2.374 194 W HA -0.140 4.534 4.660 0.023 0.000 0.288 194 W C 2.055 178.716 176.519 0.237 0.000 1.218 194 W CA 0.179 57.567 57.345 0.071 0.000 1.245 194 W CB -0.395 28.961 29.460 -0.173 0.000 1.126 194 W HN -0.150 nan 8.180 nan 0.000 0.545 195 V N 0.345 120.500 119.914 0.402 0.000 2.283 195 V HA -0.248 3.884 4.120 0.021 0.000 0.243 195 V C 1.804 178.023 176.094 0.209 0.000 1.039 195 V CA 2.018 64.540 62.300 0.371 0.000 1.016 195 V CB -0.787 31.201 31.823 0.276 0.000 0.650 195 V HN 0.023 nan 8.190 nan 0.000 0.449 196 D N -0.069 120.397 120.400 0.110 0.000 2.218 196 D HA -0.130 4.523 4.640 0.021 0.000 0.204 196 D C 2.206 178.505 176.300 -0.002 0.000 0.976 196 D CA 1.600 55.622 54.000 0.036 0.000 0.853 196 D CB -0.327 40.472 40.800 -0.001 0.000 0.939 196 D HN 0.394 nan 8.370 nan 0.000 0.481 197 T N 0.076 114.631 114.554 0.003 0.000 2.652 197 T HA -0.119 4.244 4.350 0.021 0.000 0.267 197 T C 2.023 176.591 174.700 -0.221 0.000 1.039 197 T CA 1.638 63.691 62.100 -0.079 0.000 1.153 197 T CB -0.646 68.217 68.868 -0.009 0.000 0.863 197 T HN 0.286 nan 8.240 nan 0.000 0.428 198 G N 0.981 109.615 108.800 -0.277 0.000 2.422 198 G HA2 -0.071 3.902 3.960 0.021 0.000 0.218 198 G HA3 -0.071 3.902 3.960 0.021 0.000 0.218 198 G C 1.507 176.343 174.900 -0.107 0.000 1.140 198 G CA 0.334 45.207 45.100 -0.379 0.000 0.775 198 G HN 0.433 nan 8.290 nan 0.000 0.545 199 L N 0.486 121.696 121.223 -0.022 0.000 2.056 199 L HA -0.021 4.332 4.340 0.021 0.000 0.207 199 L C 2.370 179.223 176.870 -0.028 0.000 1.078 199 L CA 1.004 55.841 54.840 -0.006 0.000 0.749 199 L CB -0.381 41.688 42.059 0.017 0.000 0.901 199 L HN 0.075 nan 8.230 nan 0.000 0.433 200 D N -0.161 120.212 120.400 -0.045 0.000 2.178 200 D HA -0.226 4.427 4.640 0.021 0.000 0.201 200 D C 2.143 178.412 176.300 -0.052 0.000 0.980 200 D CA 1.143 55.116 54.000 -0.046 0.000 0.842 200 D CB -0.097 40.672 40.800 -0.053 0.000 0.948 200 D HN 0.280 nan 8.370 nan 0.000 0.472 201 M N 0.135 119.687 119.600 -0.080 0.000 2.117 201 M HA -0.131 4.362 4.480 0.021 0.000 0.262 201 M C 1.889 178.168 176.300 -0.036 0.000 1.065 201 M CA 1.153 56.410 55.300 -0.071 0.000 1.114 201 M CB 0.061 32.590 32.600 -0.118 0.000 1.361 201 M HN -0.012 nan 8.290 nan 0.000 0.408 202 L N -0.302 120.904 121.223 -0.027 0.000 2.093 202 L HA -0.179 4.174 4.340 0.021 0.000 0.208 202 L C 2.566 179.433 176.870 -0.005 0.000 1.085 202 L CA 1.539 56.375 54.840 -0.005 0.000 0.755 202 L CB -0.652 41.410 42.059 0.005 0.000 0.904 202 L HN 0.447 nan 8.230 nan 0.000 0.435 203 R N -0.273 120.221 120.500 -0.010 0.000 2.312 203 R HA 0.093 4.446 4.340 0.021 0.000 0.205 203 R C 1.442 177.736 176.300 -0.010 0.000 0.904 203 R CA 0.378 56.473 56.100 -0.008 0.000 1.052 203 R CB 0.252 30.547 30.300 -0.008 0.000 1.014 203 R HN 0.300 nan 8.270 nan 0.000 0.503 204 L N 0.099 121.314 121.223 -0.014 0.000 2.840 204 L HA 0.264 4.617 4.340 0.021 0.000 0.249 204 L C 0.600 177.464 176.870 -0.011 0.000 1.119 204 L CA -0.255 54.577 54.840 -0.013 0.000 0.930 204 L CB 0.975 43.023 42.059 -0.019 0.000 1.295 204 L HN 0.083 nan 8.230 nan 0.000 0.534 205 S N 1.577 117.271 115.700 -0.010 0.000 2.414 205 S HA 0.190 4.673 4.470 0.021 0.000 0.290 205 S C -1.544 173.056 174.600 -0.001 0.000 1.160 205 S CA -1.237 56.960 58.200 -0.006 0.000 1.069 205 S CB 0.875 64.072 63.200 -0.006 0.000 1.012 205 S HN -0.074 nan 8.310 nan 0.000 0.510 206 P HA -0.052 nan 4.420 nan 0.000 0.216 206 P C 1.401 178.704 177.300 0.005 0.000 1.150 206 P CA 1.366 64.468 63.100 0.002 0.000 0.837 206 P CB -0.012 31.689 31.700 0.002 0.000 0.786 207 A N -0.791 122.033 122.820 0.007 0.000 2.070 207 A HA -0.130 4.203 4.320 0.021 0.000 0.220 207 A C 2.072 179.663 177.584 0.013 0.000 1.159 207 A CA 1.171 53.215 52.037 0.010 0.000 0.656 207 A CB -1.512 17.495 19.000 0.012 0.000 0.800 207 A HN 0.167 nan 8.150 nan 0.000 0.453 208 L N -1.347 119.883 121.223 0.012 0.000 2.492 208 L HA 0.057 4.410 4.340 0.021 0.000 0.223 208 L C 1.124 178.003 176.870 0.015 0.000 1.132 208 L CA 0.031 54.881 54.840 0.017 0.000 0.850 208 L CB -0.137 41.932 42.059 0.017 0.000 0.966 208 L HN 0.295 nan 8.230 nan 0.000 0.454 209 R N 0.018 120.524 120.500 0.011 0.000 2.577 209 R HA 0.228 4.580 4.340 0.021 0.000 0.269 209 R C 0.266 176.572 176.300 0.010 0.000 1.084 209 R CA -0.330 55.775 56.100 0.009 0.000 1.163 209 R CB 0.855 31.159 30.300 0.006 0.000 1.100 209 R HN -0.032 nan 8.270 nan 0.000 0.547 210 K N 0.000 120.405 120.400 0.009 0.000 2.780 210 K HA 0.000 4.333 4.320 0.021 0.000 0.191 210 K CA 0.000 56.292 56.287 0.009 0.000 0.838 210 K CB 0.000 32.505 32.500 0.008 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543