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 2qbk_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 Q N 1.989 121.778 119.800 -0.018 0.000 2.042 2 Q HA 0.372 4.712 4.340 -0.000 0.000 0.194 2 Q C 0.364 176.338 176.000 -0.042 0.000 0.978 2 Q CA 1.202 56.993 55.803 -0.021 0.000 0.828 2 Q CB 0.103 28.828 28.738 -0.022 0.000 0.901 2 Q HN 1.348 nan 8.270 nan 0.000 0.461 3 V N -0.434 119.442 119.914 -0.063 0.000 3.676 3 V HA -0.230 3.890 4.120 -0.000 0.000 0.524 3 V C -0.512 175.516 176.094 -0.109 0.000 0.682 3 V CA -0.277 61.964 62.300 -0.098 0.000 2.082 3 V CB -0.831 30.934 31.823 -0.097 0.000 2.492 3 V HN 0.206 nan 8.190 nan 0.000 0.515 4 I N 5.253 125.722 120.570 -0.168 0.000 2.519 4 I HA 0.481 4.651 4.170 -0.000 0.000 0.287 4 I C 1.151 177.193 176.117 -0.124 0.000 1.047 4 I CA 0.220 61.423 61.300 -0.161 0.000 1.381 4 I CB 0.964 38.780 38.000 -0.307 0.000 1.417 4 I HN 0.790 nan 8.210 nan 0.000 0.540 5 L N 4.346 125.544 121.223 -0.043 0.000 2.498 5 L HA 0.085 4.425 4.340 -0.000 0.000 0.159 5 L C 0.981 177.875 176.870 0.039 0.000 0.961 5 L CA 0.441 55.269 54.840 -0.020 0.000 1.333 5 L CB -0.083 41.979 42.059 0.005 0.000 1.855 5 L HN 0.595 nan 8.230 nan 0.000 0.451 6 L N -3.235 118.023 121.223 0.059 0.000 5.542 6 L HA 0.131 4.471 4.340 -0.000 0.000 0.566 6 L C -0.585 176.313 176.870 0.048 0.000 0.655 6 L CA 0.463 55.365 54.840 0.104 0.000 2.390 6 L CB 0.204 42.312 42.059 0.082 0.000 2.032 6 L HN 0.703 nan 8.230 nan 0.000 0.577 7 D N -2.077 118.333 120.400 0.016 0.000 4.604 7 D HA 0.171 4.811 4.640 -0.000 0.000 0.312 7 D C 0.591 176.896 176.300 0.008 0.000 1.721 7 D CA 0.216 54.220 54.000 0.006 0.000 0.977 7 D CB 0.401 41.193 40.800 -0.014 0.000 1.490 7 D HN -0.113 nan 8.370 nan 0.000 0.681 8 K N 0.125 120.530 120.400 0.007 0.000 1.993 8 K HA 0.199 4.519 4.320 -0.000 0.000 0.220 8 K C -0.463 176.157 176.600 0.033 0.000 1.028 8 K CA 1.425 57.727 56.287 0.023 0.000 0.994 8 K CB -0.376 32.143 32.500 0.032 0.000 0.788 8 K HN 0.337 nan 8.250 nan 0.000 0.445 9 V N 0.314 120.258 119.914 0.051 0.000 3.480 9 V HA -0.216 3.904 4.120 -0.000 0.000 0.494 9 V C 0.781 176.936 176.094 0.102 0.000 0.682 9 V CA 0.346 62.697 62.300 0.085 0.000 2.039 9 V CB -1.961 29.882 31.823 0.033 0.000 2.474 9 V HN 0.796 nan 8.190 nan 0.000 0.505 10 A N 4.467 127.372 122.820 0.141 0.000 3.318 10 A HA -0.076 4.244 4.320 -0.000 0.000 0.190 10 A C 1.110 178.751 177.584 0.095 0.000 0.667 10 A CA 1.600 53.704 52.037 0.112 0.000 1.280 10 A CB -0.444 18.627 19.000 0.117 0.000 0.837 10 A HN 1.180 nan 8.150 nan 0.000 0.494 11 N N 0.137 118.891 118.700 0.091 0.000 2.719 11 N HA 0.210 4.950 4.740 -0.000 0.000 0.207 11 N C 0.080 175.640 175.510 0.084 0.000 1.551 11 N CA 1.119 54.212 53.050 0.073 0.000 0.914 11 N CB -0.563 37.959 38.487 0.057 0.000 1.215 11 N HN 0.564 nan 8.380 nan 0.000 0.480 12 L N -6.397 114.881 121.223 0.091 0.000 3.722 12 L HA 0.431 4.771 4.340 -0.000 0.000 0.383 12 L C 0.099 177.004 176.870 0.059 0.000 1.308 12 L CA -0.742 54.147 54.840 0.081 0.000 1.117 12 L CB -0.158 41.971 42.059 0.115 0.000 1.361 12 L HN -0.096 nan 8.230 nan 0.000 0.591 13 G N -1.000 107.833 108.800 0.054 0.000 2.509 13 G HA2 0.558 4.518 3.960 -0.000 0.000 0.328 13 G HA3 0.558 4.518 3.960 -0.000 0.000 0.328 13 G C 0.017 174.938 174.900 0.034 0.000 1.194 13 G CA 0.073 45.196 45.100 0.039 0.000 0.967 13 G HN 0.222 nan 8.290 nan 0.000 0.488 14 S N -0.809 114.910 115.700 0.031 0.000 2.843 14 S HA 0.029 4.499 4.470 -0.000 0.000 0.194 14 S C 0.249 174.871 174.600 0.037 0.000 0.785 14 S CA -0.164 58.056 58.200 0.033 0.000 1.333 14 S CB -0.496 62.725 63.200 0.034 0.000 1.290 14 S HN 1.318 nan 8.310 nan 0.000 0.563 15 L N 1.568 122.813 121.223 0.036 0.000 3.713 15 L HA -0.051 4.289 4.340 -0.000 0.000 0.499 15 L C 0.283 177.195 176.870 0.070 0.000 1.281 15 L CA 1.950 56.815 54.840 0.041 0.000 0.796 15 L CB -1.864 40.209 42.059 0.023 0.000 1.535 15 L HN 1.211 nan 8.230 nan 0.000 0.851 16 G N 0.957 109.820 108.800 0.104 0.000 2.662 16 G HA2 0.088 4.048 3.960 -0.000 0.000 0.558 16 G HA3 0.088 4.048 3.960 -0.000 0.000 0.558 16 G C -0.608 174.367 174.900 0.125 0.000 1.081 16 G CA -0.105 45.106 45.100 0.184 0.000 1.261 16 G HN 0.590 nan 8.290 nan 0.000 0.559 17 D N 0.104 120.552 120.400 0.079 0.000 2.738 17 D HA 0.267 4.907 4.640 -0.000 0.000 0.218 17 D C 0.068 176.376 176.300 0.012 0.000 1.345 17 D CA -0.401 53.627 54.000 0.047 0.000 0.943 17 D CB 1.252 42.074 40.800 0.038 0.000 1.514 17 D HN 0.388 nan 8.370 nan 0.000 0.585 18 Q N 2.904 122.706 119.800 0.003 0.000 2.409 18 Q HA 0.318 4.658 4.340 -0.000 0.000 0.240 18 Q C -0.813 175.182 176.000 -0.009 0.000 1.226 18 Q CA -0.229 55.561 55.803 -0.022 0.000 0.895 18 Q CB 0.226 28.948 28.738 -0.027 0.000 1.491 18 Q HN 0.391 nan 8.270 nan 0.000 0.509 19 V N 1.570 121.478 119.914 -0.010 0.000 2.495 19 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 19 V C -0.030 176.066 176.094 0.004 0.000 1.031 19 V CA -1.315 60.987 62.300 0.004 0.000 0.871 19 V CB 1.585 33.418 31.823 0.016 0.000 0.988 19 V HN 0.617 nan 8.190 nan 0.000 0.432 20 N N 2.215 120.922 118.700 0.011 0.000 2.458 20 N HA 0.356 5.096 4.740 -0.000 0.000 0.258 20 N C -0.830 174.702 175.510 0.037 0.000 1.219 20 N CA 0.440 53.499 53.050 0.016 0.000 0.902 20 N CB 1.595 40.092 38.487 0.016 0.000 1.076 20 N HN 0.867 nan 8.380 nan 0.000 0.455 21 V N 2.779 122.720 119.914 0.044 0.000 3.167 21 V HA 0.253 4.373 4.120 -0.000 0.000 0.293 21 V C -0.990 175.157 176.094 0.089 0.000 1.379 21 V CA -1.029 61.324 62.300 0.089 0.000 1.019 21 V CB 1.779 33.676 31.823 0.122 0.000 1.115 21 V HN 0.697 nan 8.190 nan 0.000 0.442 22 K N 3.042 123.512 120.400 0.118 0.000 2.518 22 K HA 0.227 4.547 4.320 -0.000 0.000 0.276 22 K C 1.194 177.856 176.600 0.103 0.000 0.974 22 K CA 0.531 56.876 56.287 0.097 0.000 0.986 22 K CB 0.565 33.120 32.500 0.093 0.000 0.901 22 K HN 0.904 nan 8.250 nan 0.000 0.497 23 A N 2.985 125.845 122.820 0.066 0.000 2.121 23 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 23 A C 2.039 179.668 177.584 0.076 0.000 1.154 23 A CA 1.605 53.674 52.037 0.054 0.000 0.679 23 A CB -0.581 18.438 19.000 0.032 0.000 0.795 23 A HN 0.931 nan 8.150 nan 0.000 0.458 24 G N -1.645 107.213 108.800 0.096 0.000 2.395 24 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 24 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 24 G C 1.428 176.444 174.900 0.193 0.000 1.177 24 G CA 0.926 46.090 45.100 0.107 0.000 0.794 24 G HN 0.455 nan 8.290 nan 0.000 0.532 25 Y N 2.237 122.568 120.300 0.051 0.000 2.569 25 Y HA 0.332 4.882 4.550 -0.000 0.000 0.293 25 Y C 1.399 177.370 175.900 0.118 0.000 1.144 25 Y CA -0.281 57.874 58.100 0.091 0.000 1.321 25 Y CB -0.630 37.877 38.460 0.078 0.000 0.982 25 Y HN 0.255 nan 8.280 nan 0.000 0.558 26 A N -0.686 122.227 122.820 0.155 0.000 2.313 26 A HA 0.674 4.994 4.320 -0.000 0.000 0.323 26 A C 0.484 178.104 177.584 0.060 0.000 1.133 26 A CA -0.599 51.461 52.037 0.039 0.000 0.847 26 A CB 0.809 19.809 19.000 0.000 0.000 1.308 26 A HN 0.169 nan 8.150 nan 0.000 0.475 27 R N -0.387 120.126 120.500 0.023 0.000 3.722 27 R HA -0.199 4.141 4.340 -0.000 0.000 0.284 27 R C 0.002 176.338 176.300 0.060 0.000 1.165 27 R CA 1.694 57.810 56.100 0.027 0.000 0.779 27 R CB -2.290 28.023 30.300 0.021 0.000 1.179 27 R HN 0.913 nan 8.270 nan 0.000 0.491 28 N N -3.231 115.530 118.700 0.102 0.000 1.863 28 N HA 0.104 4.844 4.740 -0.000 0.000 0.226 28 N C 0.101 175.780 175.510 0.281 0.000 1.421 28 N CA 0.485 53.627 53.050 0.153 0.000 0.746 28 N CB 0.589 39.165 38.487 0.149 0.000 1.059 28 N HN 0.105 nan 8.380 nan 0.000 0.518 29 F N -0.098 119.876 119.950 0.041 0.000 1.716 29 F HA 0.258 4.785 4.527 -0.000 0.000 0.254 29 F C 0.193 175.968 175.800 -0.043 0.000 1.234 29 F CA -0.091 57.933 58.000 0.041 0.000 1.305 29 F CB -0.298 38.790 39.000 0.147 0.000 1.949 29 F HN -0.228 nan 8.300 nan 0.000 0.196 30 L N 1.200 122.313 121.223 -0.184 0.000 2.261 30 L HA -0.106 4.234 4.340 -0.000 0.000 0.216 30 L C 0.869 177.571 176.870 -0.280 0.000 1.114 30 L CA 1.259 55.864 54.840 -0.393 0.000 0.777 30 L CB -0.710 41.077 42.059 -0.453 0.000 0.910 30 L HN 0.151 nan 8.230 nan 0.000 0.440 31 V N -3.343 116.466 119.914 -0.176 0.000 6.168 31 V HA 0.323 4.443 4.120 -0.000 0.000 0.275 31 V C -2.028 174.002 176.094 -0.107 0.000 1.598 31 V CA -1.274 60.952 62.300 -0.123 0.000 0.646 31 V CB -0.697 31.080 31.823 -0.076 0.000 1.463 31 V HN -0.151 nan 8.190 nan 0.000 0.394 32 P HA -0.205 nan 4.420 nan 0.000 0.018 32 P C -0.061 177.205 177.300 -0.057 0.000 0.546 32 P CA 1.843 64.922 63.100 -0.035 0.000 1.029 32 P CB -0.444 31.256 31.700 0.000 0.000 1.889 33 Q N -1.002 118.740 119.800 -0.097 0.000 1.617 33 Q HA 0.187 4.527 4.340 -0.000 0.000 0.139 33 Q C 0.532 176.451 176.000 -0.134 0.000 0.662 33 Q CA 0.756 56.482 55.803 -0.129 0.000 0.642 33 Q CB -0.198 28.384 28.738 -0.260 0.000 1.060 33 Q HN 0.286 nan 8.270 nan 0.000 0.337 34 G N 1.269 109.981 108.800 -0.147 0.000 3.035 34 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.214 34 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.214 34 G C -0.238 174.579 174.900 -0.139 0.000 1.063 34 G CA 0.155 45.190 45.100 -0.108 0.000 1.109 34 G HN -0.010 nan 8.290 nan 0.000 0.563 35 K N -1.207 119.090 120.400 -0.172 0.000 2.608 35 K HA 0.650 4.970 4.320 -0.000 0.000 0.209 35 K C 0.504 177.018 176.600 -0.142 0.000 1.369 35 K CA 0.769 56.948 56.287 -0.179 0.000 1.029 35 K CB 1.262 33.574 32.500 -0.313 0.000 1.139 35 K HN 1.711 nan 8.250 nan 0.000 0.623 36 A N -0.128 122.621 122.820 -0.119 0.000 2.456 36 A HA 0.658 4.978 4.320 -0.000 0.000 0.294 36 A C -1.792 175.727 177.584 -0.107 0.000 1.057 36 A CA -0.438 51.533 52.037 -0.110 0.000 0.623 36 A CB 1.370 20.282 19.000 -0.147 0.000 1.338 36 A HN -0.057 nan 8.150 nan 0.000 0.464 37 V N 0.505 120.332 119.914 -0.144 0.000 2.852 37 V HA 0.638 4.758 4.120 -0.000 0.000 0.300 37 V C -2.953 173.033 176.094 -0.180 0.000 1.205 37 V CA -1.825 60.377 62.300 -0.164 0.000 0.940 37 V CB 2.397 34.084 31.823 -0.225 0.000 1.047 37 V HN 0.739 nan 8.190 nan 0.000 0.429 38 P HA 0.080 nan 4.420 nan 0.000 0.263 38 P C -0.375 176.839 177.300 -0.143 0.000 1.168 38 P CA 0.487 63.517 63.100 -0.118 0.000 0.759 38 P CB 0.531 32.176 31.700 -0.092 0.000 0.782 39 A N 2.829 125.579 122.820 -0.116 0.000 3.118 39 A HA 0.214 4.534 4.320 -0.000 0.000 0.256 39 A C 0.883 178.415 177.584 -0.086 0.000 1.667 39 A CA 0.030 52.000 52.037 -0.112 0.000 1.338 39 A CB -1.020 17.930 19.000 -0.084 0.000 1.127 39 A HN 0.507 nan 8.150 nan 0.000 0.634 40 T N -1.437 113.060 114.554 -0.095 0.000 3.256 40 T HA 0.279 4.629 4.350 -0.000 0.000 0.237 40 T C 0.876 175.533 174.700 -0.072 0.000 0.908 40 T CA -0.352 61.703 62.100 -0.075 0.000 0.966 40 T CB -0.266 68.557 68.868 -0.076 0.000 1.134 40 T HN 0.528 nan 8.240 nan 0.000 0.573 41 K N 1.161 121.524 120.400 -0.062 0.000 11.155 41 K HA -0.365 3.955 4.320 -0.000 0.000 0.529 41 K C 1.443 178.010 176.600 -0.055 0.000 0.388 41 K CA 2.450 58.709 56.287 -0.045 0.000 1.934 41 K CB -1.847 30.632 32.500 -0.034 0.000 0.783 41 K HN 0.521 nan 8.250 nan 0.000 1.245 42 K N 1.350 121.705 120.400 -0.075 0.000 2.077 42 K HA -0.184 4.136 4.320 -0.000 0.000 0.213 42 K C 1.700 178.207 176.600 -0.154 0.000 1.051 42 K CA 2.247 58.465 56.287 -0.113 0.000 0.929 42 K CB -0.122 32.296 32.500 -0.137 0.000 0.715 42 K HN 0.334 nan 8.250 nan 0.000 0.451 43 N N 1.155 119.763 118.700 -0.153 0.000 2.250 43 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 43 N C 1.875 177.303 175.510 -0.137 0.000 1.017 43 N CA 1.406 54.352 53.050 -0.174 0.000 0.866 43 N CB -0.318 38.042 38.487 -0.211 0.000 0.985 43 N HN 0.520 nan 8.380 nan 0.000 0.429 44 I N -1.242 119.260 120.570 -0.113 0.000 3.176 44 I HA 0.013 4.183 4.170 -0.000 0.000 0.275 44 I C 1.566 177.735 176.117 0.086 0.000 1.298 44 I CA 1.031 62.295 61.300 -0.060 0.000 1.445 44 I CB -0.024 37.945 38.000 -0.050 0.000 1.075 44 I HN -0.028 nan 8.210 nan 0.000 0.482 45 E N 1.402 121.667 120.200 0.108 0.000 2.030 45 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 45 E C 1.937 178.751 176.600 0.357 0.000 0.974 45 E CA 0.942 57.452 56.400 0.182 0.000 0.807 45 E CB -0.237 29.541 29.700 0.131 0.000 0.771 45 E HN 0.571 nan 8.360 nan 0.000 0.451 46 F N -0.178 119.874 119.950 0.169 0.000 2.346 46 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 46 F C 1.651 177.613 175.800 0.269 0.000 1.070 46 F CA 0.541 58.664 58.000 0.205 0.000 1.407 46 F CB 0.055 39.201 39.000 0.243 0.000 1.072 46 F HN 0.072 nan 8.300 nan 0.000 0.543 47 F N -0.928 119.124 119.950 0.169 0.000 2.289 47 F HA -0.065 4.462 4.527 -0.000 0.000 0.280 47 F C 2.399 178.229 175.800 0.052 0.000 1.045 47 F CA -0.049 58.000 58.000 0.082 0.000 1.236 47 F CB -0.517 38.520 39.000 0.062 0.000 1.116 47 F HN -0.347 nan 8.300 nan 0.000 0.550 48 E N 1.304 121.666 120.200 0.269 0.000 2.147 48 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 48 E C 2.113 178.773 176.600 0.100 0.000 1.005 48 E CA 1.458 57.945 56.400 0.146 0.000 0.810 48 E CB -0.330 29.436 29.700 0.110 0.000 0.736 48 E HN 0.350 nan 8.360 nan 0.000 0.460 49 A N 0.386 123.272 122.820 0.111 0.000 1.898 49 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 49 A C 2.216 179.812 177.584 0.019 0.000 1.181 49 A CA 1.534 53.609 52.037 0.064 0.000 0.620 49 A CB -0.285 18.762 19.000 0.078 0.000 0.819 49 A HN 0.058 nan 8.150 nan 0.000 0.442 50 R N -0.656 119.844 120.500 0.001 0.000 2.240 50 R HA 0.177 4.517 4.340 -0.000 0.000 0.203 50 R C 2.145 178.417 176.300 -0.046 0.000 1.011 50 R CA 0.706 56.769 56.100 -0.061 0.000 1.007 50 R CB -0.379 29.835 30.300 -0.143 0.000 0.911 50 R HN 0.569 nan 8.270 nan 0.000 0.468 51 R N -0.803 119.696 120.500 -0.002 0.000 2.055 51 R HA 0.061 4.401 4.340 -0.000 0.000 0.228 51 R C 1.578 177.882 176.300 0.006 0.000 1.143 51 R CA 1.513 57.619 56.100 0.010 0.000 0.945 51 R CB -0.233 30.099 30.300 0.053 0.000 0.841 51 R HN 0.142 nan 8.270 nan 0.000 0.429 52 A N 0.587 123.415 122.820 0.013 0.000 2.252 52 A HA -0.045 4.275 4.320 -0.000 0.000 0.207 52 A C 1.625 179.207 177.584 -0.003 0.000 1.194 52 A CA 0.482 52.523 52.037 0.008 0.000 0.809 52 A CB -0.111 18.897 19.000 0.014 0.000 0.814 52 A HN 0.228 nan 8.150 nan 0.000 0.482 53 E N 0.426 120.619 120.200 -0.013 0.000 2.048 53 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 53 E C 1.798 178.382 176.600 -0.026 0.000 0.956 53 E CA 0.735 57.121 56.400 -0.024 0.000 0.846 53 E CB -0.348 29.329 29.700 -0.039 0.000 0.827 53 E HN 0.569 nan 8.360 nan 0.000 0.466 54 L N 1.341 122.544 121.223 -0.034 0.000 2.261 54 L HA -0.093 4.247 4.340 -0.000 0.000 0.216 54 L C 1.759 178.619 176.870 -0.017 0.000 1.114 54 L CA 0.842 55.663 54.840 -0.030 0.000 0.777 54 L CB -0.302 41.733 42.059 -0.040 0.000 0.910 54 L HN -0.020 nan 8.230 nan 0.000 0.440 55 E N -0.064 120.128 120.200 -0.012 0.000 2.359 55 E HA 0.190 4.540 4.350 -0.000 0.000 0.187 55 E C 1.046 177.643 176.600 -0.005 0.000 1.081 55 E CA 0.570 56.967 56.400 -0.004 0.000 0.929 55 E CB 0.724 30.424 29.700 0.001 0.000 1.086 55 E HN 0.474 nan 8.360 nan 0.000 0.462 56 A N -0.474 122.340 122.820 -0.010 0.000 1.626 56 A HA 0.020 4.340 4.320 -0.000 0.000 0.201 56 A C 1.772 179.345 177.584 -0.019 0.000 1.920 56 A CA 0.325 52.355 52.037 -0.013 0.000 1.499 56 A CB 0.053 19.046 19.000 -0.010 0.000 1.498 56 A HN 0.055 nan 8.150 nan 0.000 0.333 57 K N 1.258 121.645 120.400 -0.021 0.000 1.980 57 K HA 0.138 4.458 4.320 -0.000 0.000 0.208 57 K C 1.417 178.000 176.600 -0.028 0.000 1.043 57 K CA 2.167 58.438 56.287 -0.026 0.000 0.938 57 K CB -0.606 31.876 32.500 -0.029 0.000 0.724 57 K HN 0.440 nan 8.250 nan 0.000 0.438 58 L N -0.317 120.893 121.223 -0.021 0.000 2.599 58 L HA 0.291 4.631 4.340 -0.000 0.000 0.230 58 L C 1.846 178.714 176.870 -0.004 0.000 1.141 58 L CA 0.443 55.275 54.840 -0.013 0.000 0.877 58 L CB -0.233 41.824 42.059 -0.003 0.000 1.009 58 L HN 0.177 nan 8.230 nan 0.000 0.447 59 A N 0.106 122.919 122.820 -0.012 0.000 1.993 59 A HA 0.016 4.336 4.320 -0.000 0.000 0.207 59 A C 2.011 179.579 177.584 -0.028 0.000 1.224 59 A CA 0.328 52.363 52.037 -0.004 0.000 0.749 59 A CB 0.068 19.068 19.000 -0.001 0.000 0.884 59 A HN 0.240 nan 8.150 nan 0.000 0.467 60 E N -0.195 119.982 120.200 -0.038 0.000 2.465 60 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 60 E C 1.206 177.760 176.600 -0.077 0.000 1.053 60 E CA 0.290 56.660 56.400 -0.050 0.000 0.869 60 E CB -0.054 29.624 29.700 -0.036 0.000 0.977 60 E HN 0.155 nan 8.360 nan 0.000 0.483 61 V N 0.812 120.668 119.914 -0.097 0.000 2.970 61 V HA -0.146 3.974 4.120 -0.000 0.000 0.260 61 V C 1.973 177.938 176.094 -0.215 0.000 1.100 61 V CA 1.366 63.588 62.300 -0.130 0.000 1.122 61 V CB -0.494 31.257 31.823 -0.120 0.000 0.721 61 V HN 0.604 nan 8.190 nan 0.000 0.483 62 L N -0.244 120.825 121.223 -0.257 0.000 2.187 62 L HA -0.002 4.338 4.340 -0.000 0.000 0.213 62 L C 2.434 179.197 176.870 -0.178 0.000 1.100 62 L CA 1.862 56.513 54.840 -0.315 0.000 0.765 62 L CB -1.187 40.757 42.059 -0.193 0.000 0.904 62 L HN 0.231 nan 8.230 nan 0.000 0.437 63 A N 1.405 124.152 122.820 -0.122 0.000 1.883 63 A HA -0.362 3.958 4.320 -0.000 0.000 0.222 63 A C 2.618 180.155 177.584 -0.078 0.000 1.339 63 A CA 3.260 55.248 52.037 -0.082 0.000 0.692 63 A CB -1.481 17.481 19.000 -0.064 0.000 0.845 63 A HN 0.698 nan 8.150 nan 0.000 0.467 64 A N -1.003 121.768 122.820 -0.081 0.000 1.933 64 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 64 A C 2.503 180.049 177.584 -0.064 0.000 1.175 64 A CA 2.385 54.384 52.037 -0.063 0.000 0.628 64 A CB -1.014 17.952 19.000 -0.057 0.000 0.814 64 A HN 1.357 nan 8.150 nan 0.000 0.444 65 A N 0.576 123.337 122.820 -0.098 0.000 1.969 65 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 65 A C 1.845 179.385 177.584 -0.073 0.000 1.169 65 A CA 1.488 53.476 52.037 -0.082 0.000 0.635 65 A CB -0.547 18.371 19.000 -0.137 0.000 0.810 65 A HN 0.632 nan 8.150 nan 0.000 0.445 66 N N 1.003 119.652 118.700 -0.085 0.000 2.188 66 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 66 N C 1.845 177.324 175.510 -0.050 0.000 1.018 66 N CA 1.458 54.462 53.050 -0.077 0.000 0.858 66 N CB -0.596 37.850 38.487 -0.069 0.000 0.989 66 N HN 0.452 nan 8.380 nan 0.000 0.426 67 A N 2.242 125.038 122.820 -0.040 0.000 1.972 67 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 67 A C 2.204 179.779 177.584 -0.015 0.000 1.169 67 A CA 0.765 52.787 52.037 -0.025 0.000 0.635 67 A CB -0.219 18.767 19.000 -0.024 0.000 0.810 67 A HN 0.066 nan 8.150 nan 0.000 0.446 68 R N -0.032 120.459 120.500 -0.015 0.000 2.115 68 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 68 R C 2.443 178.751 176.300 0.014 0.000 1.133 68 R CA 1.679 57.781 56.100 0.002 0.000 0.935 68 R CB -1.566 28.744 30.300 0.017 0.000 0.853 68 R HN 0.540 nan 8.270 nan 0.000 0.433 69 A N 1.860 124.688 122.820 0.012 0.000 1.894 69 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 69 A C 2.187 179.791 177.584 0.033 0.000 1.237 69 A CA 2.709 54.765 52.037 0.031 0.000 0.660 69 A CB -0.695 18.311 19.000 0.010 0.000 0.835 69 A HN 0.616 nan 8.150 nan 0.000 0.461 70 E N -0.009 120.202 120.200 0.018 0.000 2.106 70 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 70 E C 1.865 178.473 176.600 0.014 0.000 0.984 70 E CA 1.451 57.861 56.400 0.017 0.000 0.806 70 E CB -0.261 29.445 29.700 0.009 0.000 0.750 70 E HN 0.681 nan 8.360 nan 0.000 0.458 71 K N 0.690 121.095 120.400 0.009 0.000 2.007 71 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 71 K C 2.233 178.837 176.600 0.007 0.000 1.047 71 K CA 1.467 57.757 56.287 0.005 0.000 0.937 71 K CB -0.246 32.253 32.500 -0.002 0.000 0.718 71 K HN 0.148 nan 8.250 nan 0.000 0.438 72 I N 1.513 122.090 120.570 0.012 0.000 2.335 72 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 72 I C 1.899 178.030 176.117 0.023 0.000 1.129 72 I CA 0.931 62.239 61.300 0.013 0.000 1.402 72 I CB -0.293 37.721 38.000 0.023 0.000 1.069 72 I HN 0.185 nan 8.210 nan 0.000 0.424 73 N N 0.832 119.551 118.700 0.031 0.000 2.353 73 N HA 0.124 4.864 4.740 -0.000 0.000 0.185 73 N C 1.742 177.266 175.510 0.024 0.000 1.098 73 N CA 0.659 53.730 53.050 0.035 0.000 0.872 73 N CB 0.352 38.867 38.487 0.047 0.000 0.970 73 N HN 0.257 nan 8.380 nan 0.000 0.467 74 A N 0.610 123.440 122.820 0.017 0.000 2.084 74 A HA -0.091 4.229 4.320 -0.000 0.000 0.221 74 A C 0.846 178.437 177.584 0.012 0.000 1.161 74 A CA 0.806 52.851 52.037 0.012 0.000 0.653 74 A CB -0.497 18.507 19.000 0.007 0.000 0.802 74 A HN 0.304 nan 8.150 nan 0.000 0.457 75 L N -1.863 119.367 121.223 0.013 0.000 2.295 75 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 75 L C 0.639 177.519 176.870 0.016 0.000 1.035 75 L CA -0.655 54.192 54.840 0.012 0.000 0.806 75 L CB 0.872 42.936 42.059 0.009 0.000 1.214 75 L HN 0.125 nan 8.230 nan 0.000 0.426 76 E N 1.181 121.390 120.200 0.014 0.000 2.085 76 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 76 E C 0.382 176.993 176.600 0.019 0.000 0.994 76 E CA 1.967 58.376 56.400 0.016 0.000 0.801 76 E CB 0.135 29.842 29.700 0.012 0.000 0.743 76 E HN 0.940 nan 8.360 nan 0.000 0.453 77 T N -3.655 110.910 114.554 0.018 0.000 2.671 77 T HA 0.628 4.978 4.350 -0.000 0.000 0.300 77 T C -0.668 174.044 174.700 0.019 0.000 1.238 77 T CA -1.085 61.028 62.100 0.022 0.000 1.020 77 T CB 1.566 70.448 68.868 0.022 0.000 1.503 77 T HN -0.151 nan 8.240 nan 0.000 0.497 78 V N 0.116 120.044 119.914 0.023 0.000 3.159 78 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 78 V C -0.363 175.744 176.094 0.020 0.000 1.190 78 V CA -0.998 61.312 62.300 0.017 0.000 1.037 78 V CB 2.328 34.158 31.823 0.013 0.000 1.060 78 V HN 1.230 nan 8.190 nan 0.000 0.437 79 T N 2.708 117.271 114.554 0.015 0.000 2.945 79 T HA 0.860 5.210 4.350 -0.000 0.000 0.286 79 T C -0.625 174.084 174.700 0.015 0.000 1.025 79 T CA -0.320 61.790 62.100 0.017 0.000 1.039 79 T CB 1.613 70.490 68.868 0.014 0.000 1.068 79 T HN 0.635 nan 8.240 nan 0.000 0.497 80 I N -1.606 118.975 120.570 0.019 0.000 2.934 80 I HA 0.845 5.015 4.170 -0.000 0.000 0.306 80 I C -0.414 175.714 176.117 0.018 0.000 1.110 80 I CA -1.820 59.489 61.300 0.016 0.000 1.019 80 I CB 1.618 39.628 38.000 0.017 0.000 1.227 80 I HN 0.672 nan 8.210 nan 0.000 0.434 81 A N 2.425 125.255 122.820 0.017 0.000 3.047 81 A HA 0.818 5.138 4.320 -0.000 0.000 0.337 81 A C -0.331 177.269 177.584 0.027 0.000 1.143 81 A CA -0.244 51.805 52.037 0.020 0.000 0.905 81 A CB -0.616 18.392 19.000 0.014 0.000 1.088 81 A HN 0.632 nan 8.150 nan 0.000 0.488 82 S N 0.338 116.060 115.700 0.036 0.000 2.638 82 S HA 0.625 5.095 4.470 -0.000 0.000 0.302 82 S C -0.474 174.174 174.600 0.079 0.000 1.096 82 S CA -0.745 57.486 58.200 0.053 0.000 0.953 82 S CB 1.664 64.890 63.200 0.044 0.000 1.107 82 S HN 0.588 nan 8.310 nan 0.000 0.503 83 K N 0.813 121.292 120.400 0.132 0.000 2.270 83 K HA 0.793 5.113 4.320 -0.000 0.000 0.255 83 K C -0.750 176.024 176.600 0.291 0.000 0.936 83 K CA -0.644 55.773 56.287 0.216 0.000 0.809 83 K CB 1.957 34.602 32.500 0.242 0.000 1.131 83 K HN 0.620 nan 8.250 nan 0.000 0.427 84 A N 1.278 124.183 122.820 0.142 0.000 2.350 84 A HA 0.764 5.084 4.320 -0.000 0.000 0.318 84 A C 0.490 177.777 177.584 -0.494 0.000 1.132 84 A CA -0.347 51.564 52.037 -0.209 0.000 0.811 84 A CB 1.355 20.274 19.000 -0.134 0.000 1.313 84 A HN 0.784 nan 8.150 nan 0.000 0.454 85 G N -0.460 107.731 108.800 -1.015 0.000 2.726 85 G HA2 0.165 4.125 3.960 -0.000 0.000 0.221 85 G HA3 0.165 4.125 3.960 -0.000 0.000 0.221 85 G C 0.411 175.165 174.900 -0.244 0.000 1.327 85 G CA 0.822 45.473 45.100 -0.747 0.000 0.884 85 G HN 0.708 nan 8.290 nan 0.000 0.581 86 D N 1.315 121.583 120.400 -0.221 0.000 1.695 86 D HA 0.048 4.688 4.640 -0.000 0.000 0.313 86 D C 0.026 176.277 176.300 -0.082 0.000 1.070 86 D CA 0.617 54.552 54.000 -0.107 0.000 0.883 86 D CB -0.248 40.497 40.800 -0.092 0.000 1.314 86 D HN 0.157 nan 8.370 nan 0.000 0.442 87 E N -0.516 119.646 120.200 -0.063 0.000 2.127 87 E HA 0.466 4.816 4.350 -0.000 0.000 0.262 87 E C 0.569 177.144 176.600 -0.041 0.000 1.144 87 E CA -0.121 56.254 56.400 -0.040 0.000 1.144 87 E CB 0.496 30.180 29.700 -0.026 0.000 1.297 87 E HN 0.644 nan 8.360 nan 0.000 0.469 88 G N 1.612 110.381 108.800 -0.052 0.000 2.232 88 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.226 88 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.226 88 G C 0.264 175.119 174.900 -0.075 0.000 0.996 88 G CA -0.549 44.529 45.100 -0.037 0.000 0.626 88 G HN 0.311 nan 8.290 nan 0.000 0.509 89 K N 1.495 121.819 120.400 -0.126 0.000 2.062 89 K HA 0.428 4.748 4.320 -0.000 0.000 0.251 89 K C 0.641 177.073 176.600 -0.280 0.000 1.113 89 K CA -0.063 56.120 56.287 -0.174 0.000 1.096 89 K CB -0.361 32.023 32.500 -0.193 0.000 1.099 89 K HN 0.326 nan 8.250 nan 0.000 0.350 90 L N 2.957 124.082 121.223 -0.165 0.000 2.540 90 L HA -0.042 4.298 4.340 -0.000 0.000 0.276 90 L C 1.042 177.834 176.870 -0.131 0.000 1.212 90 L CA 0.687 55.455 54.840 -0.120 0.000 0.893 90 L CB -0.060 41.987 42.059 -0.019 0.000 1.138 90 L HN 0.515 nan 8.230 nan 0.000 0.491 91 F N 1.573 121.523 119.950 -0.001 0.000 2.069 91 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 91 F C 1.956 177.754 175.800 -0.003 0.000 1.113 91 F CA 1.698 59.698 58.000 -0.001 0.000 1.214 91 F CB -0.787 38.213 39.000 -0.001 0.000 0.978 91 F HN 0.653 nan 8.300 nan 0.000 0.474 92 G N -1.626 107.295 108.800 0.202 0.000 3.199 92 G HA2 0.426 4.386 3.960 -0.000 0.000 0.184 92 G HA3 0.426 4.386 3.960 -0.000 0.000 0.184 92 G C -0.758 174.174 174.900 0.053 0.000 1.974 92 G CA 0.158 45.319 45.100 0.103 0.000 0.885 92 G HN 0.167 nan 8.290 nan 0.000 0.575 93 S N -1.083 114.638 115.700 0.036 0.000 2.586 93 S HA 0.341 4.811 4.470 -0.000 0.000 0.296 93 S C -1.602 173.001 174.600 0.004 0.000 1.120 93 S CA -0.472 57.733 58.200 0.008 0.000 0.927 93 S CB 1.598 64.799 63.200 0.001 0.000 1.114 93 S HN 0.438 nan 8.310 nan 0.000 0.453 94 I N 2.488 123.051 120.570 -0.011 0.000 2.525 94 I HA 0.931 5.101 4.170 -0.000 0.000 0.301 94 I C 0.590 176.692 176.117 -0.026 0.000 0.992 94 I CA 0.716 62.009 61.300 -0.012 0.000 1.162 94 I CB 1.510 39.504 38.000 -0.010 0.000 1.332 94 I HN 0.919 nan 8.210 nan 0.000 0.458 95 G N 2.503 111.295 108.800 -0.013 0.000 2.324 95 G HA2 0.372 4.332 3.960 -0.000 0.000 0.293 95 G HA3 0.372 4.332 3.960 -0.000 0.000 0.293 95 G C -0.062 174.843 174.900 0.009 0.000 1.297 95 G CA 0.290 45.384 45.100 -0.010 0.000 0.853 95 G HN 0.904 nan 8.290 nan 0.000 0.535 96 T N -0.037 114.532 114.554 0.026 0.000 9.697 96 T HA -0.469 3.881 4.350 -0.000 0.000 0.301 96 T C 2.457 177.176 174.700 0.032 0.000 1.577 96 T CA 4.436 66.565 62.100 0.047 0.000 1.753 96 T CB -1.187 67.710 68.868 0.048 0.000 2.069 96 T HN 1.952 nan 8.240 nan 0.000 0.499 97 R N 1.791 122.307 120.500 0.027 0.000 2.139 97 R HA -0.093 4.247 4.340 -0.000 0.000 0.243 97 R C 1.987 178.288 176.300 0.002 0.000 1.145 97 R CA 2.405 58.513 56.100 0.014 0.000 0.976 97 R CB -0.762 29.547 30.300 0.014 0.000 0.866 97 R HN 0.667 nan 8.270 nan 0.000 0.449 98 D N 2.175 122.577 120.400 0.003 0.000 2.083 98 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 98 D C 2.142 178.438 176.300 -0.006 0.000 0.980 98 D CA 1.842 55.841 54.000 -0.001 0.000 0.851 98 D CB -0.357 40.444 40.800 0.001 0.000 0.997 98 D HN 0.456 nan 8.370 nan 0.000 0.449 99 I N -0.526 120.041 120.570 -0.005 0.000 2.623 99 I HA -0.160 4.010 4.170 -0.000 0.000 0.261 99 I C 2.288 178.391 176.117 -0.024 0.000 1.204 99 I CA 1.007 62.302 61.300 -0.008 0.000 1.444 99 I CB -0.351 37.650 38.000 0.001 0.000 1.094 99 I HN -0.156 nan 8.210 nan 0.000 0.451 100 A N 2.177 124.979 122.820 -0.030 0.000 1.825 100 A HA -0.203 4.117 4.320 -0.000 0.000 0.214 100 A C 2.079 179.624 177.584 -0.065 0.000 1.206 100 A CA 1.999 53.995 52.037 -0.067 0.000 0.609 100 A CB -0.930 18.038 19.000 -0.055 0.000 0.851 100 A HN 0.490 nan 8.150 nan 0.000 0.445 101 D N 0.111 120.485 120.400 -0.042 0.000 2.190 101 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 101 D C 2.171 178.452 176.300 -0.032 0.000 0.992 101 D CA 1.358 55.336 54.000 -0.036 0.000 0.854 101 D CB -0.242 40.545 40.800 -0.022 0.000 0.936 101 D HN 0.437 nan 8.370 nan 0.000 0.462 102 A N 1.075 123.879 122.820 -0.027 0.000 1.834 102 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 102 A C 2.453 180.021 177.584 -0.027 0.000 1.203 102 A CA 1.742 53.766 52.037 -0.021 0.000 0.621 102 A CB -1.139 17.854 19.000 -0.013 0.000 0.841 102 A HN 0.187 nan 8.150 nan 0.000 0.446 103 V N -0.016 119.876 119.914 -0.036 0.000 2.568 103 V HA -0.206 3.914 4.120 -0.000 0.000 0.253 103 V C 2.367 178.430 176.094 -0.052 0.000 1.072 103 V CA 3.111 65.385 62.300 -0.043 0.000 1.084 103 V CB -1.005 30.784 31.823 -0.056 0.000 0.676 103 V HN 0.660 nan 8.190 nan 0.000 0.469 104 T N 0.637 115.154 114.554 -0.062 0.000 2.770 104 T HA -0.023 4.327 4.350 -0.000 0.000 0.263 104 T C 2.035 176.711 174.700 -0.040 0.000 1.039 104 T CA 1.490 63.554 62.100 -0.061 0.000 1.142 104 T CB -0.565 68.264 68.868 -0.065 0.000 0.868 104 T HN 0.694 nan 8.240 nan 0.000 0.435 105 A N 1.291 124.092 122.820 -0.032 0.000 2.076 105 A HA 0.127 4.447 4.320 -0.000 0.000 0.220 105 A C 2.516 180.088 177.584 -0.020 0.000 1.160 105 A CA 1.756 53.780 52.037 -0.022 0.000 0.653 105 A CB -0.859 18.131 19.000 -0.017 0.000 0.801 105 A HN 0.510 nan 8.150 nan 0.000 0.455 106 A N -1.977 120.830 122.820 -0.022 0.000 1.872 106 A HA 0.378 4.698 4.320 -0.000 0.000 0.214 106 A C 1.934 179.507 177.584 -0.018 0.000 1.187 106 A CA 2.164 54.190 52.037 -0.017 0.000 0.614 106 A CB -0.501 18.489 19.000 -0.017 0.000 0.826 106 A HN 1.350 nan 8.150 nan 0.000 0.442 107 G N -2.451 106.334 108.800 -0.025 0.000 4.399 107 G HA2 0.170 4.130 3.960 -0.000 0.000 0.159 107 G HA3 0.170 4.130 3.960 -0.000 0.000 0.159 107 G C -0.136 174.745 174.900 -0.031 0.000 1.458 107 G CA 0.135 45.221 45.100 -0.024 0.000 0.942 107 G HN 0.562 nan 8.290 nan 0.000 0.306 108 V N 2.860 122.753 119.914 -0.035 0.000 2.599 108 V HA 0.280 4.400 4.120 -0.000 0.000 0.300 108 V C 1.684 177.738 176.094 -0.068 0.000 1.034 108 V CA 0.978 63.251 62.300 -0.045 0.000 1.115 108 V CB 1.381 33.178 31.823 -0.043 0.000 0.934 108 V HN 0.602 nan 8.190 nan 0.000 0.485 109 E N 4.580 124.740 120.200 -0.067 0.000 1.997 109 E HA -0.191 4.159 4.350 -0.000 0.000 0.201 109 E C 1.370 177.872 176.600 -0.163 0.000 1.011 109 E CA 1.976 58.325 56.400 -0.086 0.000 0.847 109 E CB -0.448 29.216 29.700 -0.058 0.000 0.787 109 E HN 0.668 nan 8.360 nan 0.000 0.472 110 V N -0.600 119.187 119.914 -0.211 0.000 4.614 110 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 110 V C 0.095 175.764 176.094 -0.708 0.000 0.564 110 V CA 0.601 62.602 62.300 -0.498 0.000 0.790 110 V CB -1.968 29.591 31.823 -0.440 0.000 0.747 110 V HN 0.560 nan 8.190 nan 0.000 1.119 111 A N 2.431 125.032 122.820 -0.366 0.000 2.546 111 A HA 0.365 4.685 4.320 -0.000 0.000 0.243 111 A C 0.720 178.169 177.584 -0.224 0.000 1.063 111 A CA 0.495 52.395 52.037 -0.229 0.000 0.757 111 A CB 0.059 19.016 19.000 -0.072 0.000 0.991 111 A HN 1.263 nan 8.150 nan 0.000 0.503 112 K N 2.511 122.850 120.400 -0.102 0.000 2.578 112 K HA 0.156 4.476 4.320 -0.000 0.000 0.279 112 K C 0.107 176.952 176.600 0.408 0.000 0.983 112 K CA 1.003 57.421 56.287 0.219 0.000 1.078 112 K CB 0.053 32.635 32.500 0.136 0.000 0.852 112 K HN 0.519 nan 8.250 nan 0.000 0.490 113 S N 2.496 118.588 115.700 0.654 0.000 4.717 113 S HA -0.021 4.449 4.470 -0.000 0.000 0.185 113 S C -0.058 174.537 174.600 -0.008 0.000 1.300 113 S CA -0.397 57.968 58.200 0.274 0.000 1.028 113 S CB -0.042 63.377 63.200 0.366 0.000 2.069 113 S HN 0.795 nan 8.310 nan 0.000 0.651 114 E N 2.049 122.112 120.200 -0.228 0.000 2.494 114 E HA 0.236 4.586 4.350 -0.000 0.000 0.193 114 E C 0.518 176.896 176.600 -0.369 0.000 1.074 114 E CA 0.008 56.257 56.400 -0.252 0.000 0.867 114 E CB -0.172 29.407 29.700 -0.201 0.000 0.924 114 E HN 0.262 nan 8.360 nan 0.000 0.502 115 V N 1.908 121.466 119.914 -0.592 0.000 2.975 115 V HA -0.156 3.964 4.120 -0.000 0.000 0.300 115 V C 0.785 176.789 176.094 -0.150 0.000 1.186 115 V CA 0.451 62.507 62.300 -0.407 0.000 1.311 115 V CB 0.814 32.618 31.823 -0.032 0.000 0.917 115 V HN 0.306 nan 8.190 nan 0.000 0.512 116 R N 4.600 125.040 120.500 -0.101 0.000 3.351 116 R HA 0.209 4.549 4.340 -0.000 0.000 0.296 116 R C -0.227 176.054 176.300 -0.032 0.000 1.427 116 R CA -0.739 55.319 56.100 -0.070 0.000 1.257 116 R CB -0.420 29.825 30.300 -0.092 0.000 1.378 116 R HN 0.733 nan 8.270 nan 0.000 0.610 117 L N 1.943 123.163 121.223 -0.004 0.000 2.559 117 L HA 0.113 4.453 4.340 -0.000 0.000 0.274 117 L C -1.490 175.381 176.870 0.001 0.000 1.205 117 L CA -0.647 54.202 54.840 0.015 0.000 0.907 117 L CB 0.995 43.075 42.059 0.036 0.000 1.153 117 L HN 0.102 nan 8.230 nan 0.000 0.490 118 P HA -0.098 nan 4.420 nan 0.000 0.217 118 P C -1.051 176.248 177.300 -0.002 0.000 1.148 118 P CA 1.400 64.499 63.100 -0.001 0.000 0.828 118 P CB 0.069 31.775 31.700 0.009 0.000 0.783 119 N N -5.016 113.683 118.700 -0.002 0.000 4.713 119 N HA 0.155 4.895 4.740 -0.000 0.000 0.202 119 N C -0.401 175.101 175.510 -0.013 0.000 1.194 119 N CA -0.381 52.666 53.050 -0.006 0.000 0.865 119 N CB -0.428 38.055 38.487 -0.008 0.000 1.525 119 N HN -0.138 nan 8.380 nan 0.000 0.518 120 G N 0.639 109.432 108.800 -0.013 0.000 3.003 120 G HA2 0.383 4.343 3.960 -0.000 0.000 0.266 120 G HA3 0.383 4.343 3.960 -0.000 0.000 0.266 120 G C 0.736 175.613 174.900 -0.038 0.000 0.755 120 G CA 0.248 45.336 45.100 -0.019 0.000 2.061 120 G HN 0.671 nan 8.290 nan 0.000 0.599 121 V N 0.904 120.778 119.914 -0.066 0.000 3.541 121 V HA 0.320 4.440 4.120 -0.000 0.000 0.147 121 V C 1.779 177.778 176.094 -0.159 0.000 1.193 121 V CA -0.441 61.797 62.300 -0.103 0.000 1.426 121 V CB -0.636 31.115 31.823 -0.120 0.000 1.157 121 V HN 0.387 nan 8.190 nan 0.000 0.420 122 L N -1.665 119.362 121.223 -0.326 0.000 4.429 122 L HA -0.198 4.142 4.340 -0.000 0.000 0.422 122 L C 1.245 178.012 176.870 -0.171 0.000 1.149 122 L CA 1.083 55.700 54.840 -0.372 0.000 0.972 122 L CB -2.463 39.466 42.059 -0.216 0.000 2.059 122 L HN 0.723 nan 8.230 nan 0.000 0.870 123 R N -0.316 120.111 120.500 -0.122 0.000 2.541 123 R HA 0.237 4.577 4.340 -0.000 0.000 0.245 123 R C 0.840 177.118 176.300 -0.036 0.000 1.154 123 R CA 0.848 56.910 56.100 -0.062 0.000 1.179 123 R CB 0.167 30.437 30.300 -0.050 0.000 1.189 123 R HN 0.453 nan 8.270 nan 0.000 0.526 124 T N -1.615 112.938 114.554 -0.002 0.000 2.942 124 T HA 0.209 4.559 4.350 -0.000 0.000 0.327 124 T C -0.177 174.609 174.700 0.142 0.000 1.360 124 T CA -0.800 61.344 62.100 0.072 0.000 1.055 124 T CB 1.223 70.169 68.868 0.130 0.000 1.261 124 T HN 0.141 nan 8.240 nan 0.000 0.485 125 T N 1.029 115.636 114.554 0.088 0.000 2.754 125 T HA 0.726 5.076 4.350 -0.000 0.000 0.286 125 T C 0.982 175.732 174.700 0.084 0.000 0.997 125 T CA 0.230 62.381 62.100 0.085 0.000 0.982 125 T CB 0.377 69.268 68.868 0.038 0.000 1.027 125 T HN 2.069 nan 8.240 nan 0.000 0.529 126 G N 0.572 109.405 108.800 0.055 0.000 2.662 126 G HA2 0.119 4.079 3.960 -0.000 0.000 0.686 126 G HA3 0.119 4.079 3.960 -0.000 0.000 0.686 126 G C -0.491 174.401 174.900 -0.014 0.000 1.271 126 G CA -0.445 44.651 45.100 -0.007 0.000 0.816 126 G HN 1.173 nan 8.290 nan 0.000 0.608 127 E N 0.692 120.858 120.200 -0.057 0.000 2.467 127 E HA 0.220 4.569 4.350 -0.000 0.000 0.264 127 E C -0.512 175.998 176.600 -0.150 0.000 1.020 127 E CA 0.456 56.830 56.400 -0.043 0.000 0.945 127 E CB 0.627 30.301 29.700 -0.042 0.000 0.942 127 E HN 0.681 nan 8.360 nan 0.000 0.449 128 H N 0.628 119.703 119.070 0.008 0.000 3.018 128 H HA 0.169 4.725 4.556 -0.000 0.000 0.334 128 H C -1.078 174.259 175.328 0.014 0.000 0.983 128 H CA -0.865 55.189 56.048 0.009 0.000 1.363 128 H CB 1.123 30.890 29.762 0.009 0.000 1.668 128 H HN 0.521 nan 8.280 nan 0.000 0.513 129 E N 2.438 122.703 120.200 0.108 0.000 2.351 129 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 129 E C -0.772 175.882 176.600 0.091 0.000 1.031 129 E CA -0.411 56.036 56.400 0.079 0.000 0.911 129 E CB 0.813 30.540 29.700 0.044 0.000 0.986 129 E HN 0.123 nan 8.360 nan 0.000 0.446 130 V N 2.694 122.659 119.914 0.086 0.000 2.668 130 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 130 V C -0.291 175.866 176.094 0.105 0.000 1.071 130 V CA -0.765 61.588 62.300 0.087 0.000 0.894 130 V CB 1.814 33.688 31.823 0.086 0.000 1.008 130 V HN 0.790 nan 8.190 nan 0.000 0.425 131 S N 3.852 119.620 115.700 0.113 0.000 2.768 131 S HA 0.909 5.379 4.470 -0.000 0.000 0.300 131 S C -1.338 173.415 174.600 0.254 0.000 1.122 131 S CA -0.423 57.873 58.200 0.160 0.000 0.995 131 S CB 1.674 64.944 63.200 0.117 0.000 1.195 131 S HN 0.680 nan 8.310 nan 0.000 0.547 132 F N 0.994 121.007 119.950 0.106 0.000 2.622 132 F HA 0.340 4.867 4.527 -0.000 0.000 0.318 132 F C -1.380 174.514 175.800 0.156 0.000 1.135 132 F CA -0.521 57.540 58.000 0.101 0.000 1.015 132 F CB 1.602 40.643 39.000 0.069 0.000 1.275 132 F HN 0.618 nan 8.300 nan 0.000 0.457 133 Q N 5.695 125.268 119.800 -0.380 0.000 2.360 133 Q HA 0.375 4.715 4.340 -0.000 0.000 0.254 133 Q C -0.179 175.704 176.000 -0.196 0.000 0.975 133 Q CA -0.501 55.238 55.803 -0.106 0.000 0.912 133 Q CB 2.208 30.938 28.738 -0.013 0.000 1.212 133 Q HN 0.623 nan 8.270 nan 0.000 0.452 134 V N 1.022 120.996 119.914 0.100 0.000 2.878 134 V HA -0.022 4.098 4.120 -0.000 0.000 0.250 134 V C 0.460 176.650 176.094 0.159 0.000 1.075 134 V CA 1.345 63.769 62.300 0.207 0.000 1.096 134 V CB -0.501 31.463 31.823 0.235 0.000 0.724 134 V HN 0.782 nan 8.190 nan 0.000 0.467 135 H N -1.666 117.387 119.070 -0.028 0.000 3.220 135 H HA 0.435 4.991 4.556 -0.000 0.000 0.299 135 H C 1.507 176.807 175.328 -0.045 0.000 1.604 135 H CA 0.212 56.236 56.048 -0.040 0.000 1.260 135 H CB 1.338 31.067 29.762 -0.056 0.000 1.846 135 H HN -0.162 nan 8.280 nan 0.000 0.632 136 S N -0.206 115.166 115.700 -0.546 0.000 2.359 136 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 136 S C 0.628 175.198 174.600 -0.049 0.000 1.038 136 S CA 2.008 60.043 58.200 -0.275 0.000 1.051 136 S CB -0.179 62.841 63.200 -0.300 0.000 0.944 136 S HN 0.528 nan 8.310 nan 0.000 0.433 137 E N 0.331 120.490 120.200 -0.068 0.000 2.585 137 E HA 0.306 4.656 4.350 -0.000 0.000 0.206 137 E C -1.167 174.944 176.600 -0.816 0.000 1.007 137 E CA -0.084 56.184 56.400 -0.220 0.000 1.028 137 E CB 0.739 30.389 29.700 -0.084 0.000 1.087 137 E HN 0.103 nan 8.360 nan 0.000 0.455 138 V N 1.978 121.513 119.914 -0.631 0.000 2.435 138 V HA 0.607 4.727 4.120 -0.000 0.000 0.290 138 V C -0.827 174.929 176.094 -0.563 0.000 1.030 138 V CA -0.747 61.188 62.300 -0.608 0.000 0.881 138 V CB 0.444 32.187 31.823 -0.133 0.000 0.983 138 V HN 0.209 nan 8.190 nan 0.000 0.445 139 F N 2.144 122.131 119.950 0.061 0.000 2.662 139 F HA 0.744 5.271 4.527 -0.000 0.000 0.319 139 F C -0.577 175.265 175.800 0.069 0.000 1.079 139 F CA -1.347 56.689 58.000 0.061 0.000 1.062 139 F CB 0.613 39.621 39.000 0.013 0.000 1.299 139 F HN 0.571 nan 8.300 nan 0.000 0.487 140 A N 2.385 125.390 122.820 0.309 0.000 2.340 140 A HA 0.752 5.072 4.320 -0.000 0.000 0.297 140 A C -0.853 176.835 177.584 0.174 0.000 1.195 140 A CA -1.087 51.077 52.037 0.212 0.000 0.769 140 A CB 0.879 19.964 19.000 0.142 0.000 1.163 140 A HN 0.608 nan 8.150 nan 0.000 0.472 141 K N 1.637 122.122 120.400 0.141 0.000 2.054 141 K HA 0.302 4.622 4.320 -0.000 0.000 0.242 141 K C -0.395 176.253 176.600 0.081 0.000 1.157 141 K CA 0.284 56.629 56.287 0.096 0.000 1.079 141 K CB -0.191 32.347 32.500 0.063 0.000 1.331 141 K HN 0.406 nan 8.250 nan 0.000 0.317 142 V N 4.714 124.679 119.914 0.086 0.000 2.364 142 V HA 0.273 4.393 4.120 -0.000 0.000 0.272 142 V C 0.716 176.847 176.094 0.062 0.000 1.036 142 V CA -0.850 61.490 62.300 0.066 0.000 0.880 142 V CB 0.325 32.185 31.823 0.060 0.000 0.991 142 V HN 0.475 nan 8.190 nan 0.000 0.460 143 I N 4.969 125.570 120.570 0.052 0.000 2.779 143 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 143 I C 0.081 176.231 176.117 0.056 0.000 1.134 143 I CA -0.198 61.135 61.300 0.055 0.000 1.398 143 I CB 1.280 39.301 38.000 0.035 0.000 1.404 143 I HN 0.553 nan 8.210 nan 0.000 0.587 144 V N 1.624 121.584 119.914 0.076 0.000 2.482 144 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 144 V C -0.308 175.837 176.094 0.085 0.000 1.026 144 V CA -0.824 61.518 62.300 0.071 0.000 0.856 144 V CB 1.415 33.279 31.823 0.069 0.000 1.001 144 V HN 0.703 nan 8.190 nan 0.000 0.424 145 N N 3.464 122.197 118.700 0.055 0.000 2.402 145 N HA 0.244 4.984 4.740 -0.000 0.000 0.259 145 N C -0.169 175.380 175.510 0.064 0.000 1.167 145 N CA 0.068 53.148 53.050 0.050 0.000 0.949 145 N CB 1.470 39.973 38.487 0.027 0.000 1.212 145 N HN 0.713 nan 8.380 nan 0.000 0.493 146 V N 3.534 123.511 119.914 0.105 0.000 2.637 146 V HA 0.221 4.341 4.120 -0.000 0.000 0.296 146 V C 0.594 176.725 176.094 0.062 0.000 1.046 146 V CA -0.145 62.213 62.300 0.097 0.000 1.066 146 V CB 1.240 33.159 31.823 0.160 0.000 0.968 146 V HN 0.245 nan 8.190 nan 0.000 0.483 147 V N 2.497 122.438 119.914 0.045 0.000 3.147 147 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 147 V C 0.492 176.607 176.094 0.034 0.000 1.209 147 V CA -0.163 62.157 62.300 0.034 0.000 1.023 147 V CB 1.577 33.417 31.823 0.028 0.000 1.059 147 V HN 0.994 nan 8.190 nan 0.000 0.435 148 A N 1.624 124.464 122.820 0.033 0.000 3.141 148 A HA 0.335 4.655 4.320 -0.000 0.000 0.158 148 A C 0.563 178.172 177.584 0.042 0.000 1.606 148 A CA 0.555 52.617 52.037 0.042 0.000 1.052 148 A CB -0.188 18.837 19.000 0.042 0.000 1.645 148 A HN 0.819 nan 8.150 nan 0.000 0.778 149 E N 0.000 120.226 120.200 0.044 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.422 56.400 0.036 0.000 0.976 149 E CB 0.000 29.723 29.700 0.039 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440