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 2hmj_1_B DATA FIRST_RESID 3 DATA SEQUENCE INIQEDKLVS AHDAEEILRF FNCHDSALQQ EATTLLTQEA HLLDIQAYRA DATA SEQUENCE WLEHCVGSEV QYQVISRELR AASERRYKLN EAMNVYNENF QQLKVRVEHQ DATA SEQUENCE LDPQNWGNSP KLRFTRFITN VQAAMDVNDK ELLHIRSNVI LHRARRGNQV DATA SEQUENCE DVFYAAREDK WKRGEGGVRK LVQRFVDYPE RILQTHNLMV FL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.081 176.117 -0.061 0.000 1.063 3 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 3 I CB 0.000 37.934 38.000 -0.109 0.000 1.214 4 N N 6.353 125.026 118.700 -0.044 0.000 2.469 4 N HA 0.322 5.062 4.740 -0.000 0.000 0.239 4 N C 0.684 176.180 175.510 -0.023 0.000 1.053 4 N CA -0.351 52.681 53.050 -0.029 0.000 0.937 4 N CB 0.924 39.398 38.487 -0.022 0.000 1.163 4 N HN 0.700 nan 8.380 nan 0.000 0.509 5 I N 0.713 121.271 120.570 -0.020 0.000 3.291 5 I HA -0.060 4.110 4.170 -0.000 0.000 0.279 5 I C 0.839 176.953 176.117 -0.006 0.000 1.294 5 I CA 0.514 61.806 61.300 -0.012 0.000 1.428 5 I CB 0.116 38.112 38.000 -0.007 0.000 1.070 5 I HN 0.298 nan 8.210 nan 0.000 0.478 6 Q N 1.682 121.478 119.800 -0.007 0.000 2.187 6 Q HA -0.073 4.267 4.340 -0.000 0.000 0.199 6 Q C 1.851 177.849 176.000 -0.004 0.000 0.957 6 Q CA 1.546 57.347 55.803 -0.003 0.000 0.857 6 Q CB -0.048 28.688 28.738 -0.004 0.000 0.929 6 Q HN 0.646 nan 8.270 nan 0.000 0.453 7 E N 0.275 120.471 120.200 -0.006 0.000 2.075 7 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 7 E C 0.105 176.702 176.600 -0.005 0.000 0.969 7 E CA 0.377 56.774 56.400 -0.006 0.000 0.815 7 E CB 0.280 29.975 29.700 -0.008 0.000 0.776 7 E HN 0.122 nan 8.360 nan 0.000 0.457 8 D N 1.441 121.836 120.400 -0.009 0.000 2.508 8 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 8 D C 0.561 176.859 176.300 -0.003 0.000 1.171 8 D CA 0.104 54.099 54.000 -0.008 0.000 1.006 8 D CB 0.472 41.263 40.800 -0.016 0.000 1.073 8 D HN 0.001 nan 8.370 nan 0.000 0.513 9 K N 1.301 121.701 120.400 0.001 0.000 2.283 9 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 9 K C 1.543 178.148 176.600 0.009 0.000 1.048 9 K CA 0.566 56.855 56.287 0.004 0.000 0.948 9 K CB 0.445 32.948 32.500 0.005 0.000 0.742 9 K HN 0.430 nan 8.250 nan 0.000 0.458 10 L N 1.180 122.409 121.223 0.009 0.000 2.591 10 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 10 L C 0.415 177.296 176.870 0.019 0.000 1.133 10 L CA -0.130 54.718 54.840 0.014 0.000 0.880 10 L CB 0.230 42.297 42.059 0.012 0.000 1.033 10 L HN -0.204 nan 8.230 nan 0.000 0.450 11 V N 0.379 120.302 119.914 0.014 0.000 2.465 11 V HA 0.174 4.294 4.120 -0.000 0.000 0.279 11 V C 0.652 176.762 176.094 0.026 0.000 1.045 11 V CA -0.626 61.684 62.300 0.017 0.000 0.938 11 V CB 1.419 33.242 31.823 -0.000 0.000 0.986 11 V HN 0.321 nan 8.190 nan 0.000 0.467 12 S N 4.156 119.884 115.700 0.046 0.000 2.592 12 S HA 0.484 4.953 4.470 -0.000 0.000 0.271 12 S C 1.335 175.967 174.600 0.053 0.000 1.326 12 S CA 0.019 58.256 58.200 0.062 0.000 1.024 12 S CB 1.592 64.852 63.200 0.101 0.000 0.921 12 S HN 1.053 nan 8.310 nan 0.000 0.527 13 A N 1.580 124.431 122.820 0.053 0.000 1.908 13 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 13 A C 2.175 179.786 177.584 0.045 0.000 1.181 13 A CA 1.894 53.953 52.037 0.036 0.000 0.627 13 A CB -1.602 17.419 19.000 0.035 0.000 0.818 13 A HN 1.082 nan 8.150 nan 0.000 0.445 14 H N -0.159 118.913 119.070 0.005 0.000 2.319 14 H HA -0.160 4.395 4.556 -0.000 0.000 0.299 14 H C 1.430 176.772 175.328 0.024 0.000 1.092 14 H CA 2.021 58.072 56.048 0.006 0.000 1.302 14 H CB -0.113 29.657 29.762 0.012 0.000 1.373 14 H HN 0.403 nan 8.280 nan 0.000 0.497 15 D N 0.472 120.877 120.400 0.008 0.000 2.117 15 D HA -0.094 4.545 4.640 -0.000 0.000 0.197 15 D C 2.274 178.530 176.300 -0.074 0.000 0.987 15 D CA 1.236 55.222 54.000 -0.024 0.000 0.829 15 D CB -0.508 40.331 40.800 0.066 0.000 0.961 15 D HN 0.492 nan 8.370 nan 0.000 0.460 16 A N 0.896 123.677 122.820 -0.064 0.000 1.933 16 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 16 A C 2.061 179.575 177.584 -0.115 0.000 1.175 16 A CA 1.508 53.493 52.037 -0.086 0.000 0.628 16 A CB -0.536 18.426 19.000 -0.064 0.000 0.814 16 A HN 0.210 nan 8.150 nan 0.000 0.444 17 E N -0.319 119.801 120.200 -0.133 0.000 2.110 17 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 17 E C 1.937 178.427 176.600 -0.184 0.000 0.988 17 E CA 1.225 57.533 56.400 -0.154 0.000 0.804 17 E CB -0.081 29.524 29.700 -0.158 0.000 0.745 17 E HN 0.544 nan 8.360 nan 0.000 0.458 18 E N 0.509 120.590 120.200 -0.197 0.000 2.107 18 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 18 E C 2.167 178.794 176.600 0.045 0.000 0.982 18 E CA 0.406 56.741 56.400 -0.108 0.000 0.809 18 E CB -0.056 29.617 29.700 -0.045 0.000 0.756 18 E HN 0.259 nan 8.360 nan 0.000 0.459 19 I N 1.137 121.721 120.570 0.023 0.000 2.118 19 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 19 I C 2.451 178.573 176.117 0.008 0.000 1.070 19 I CA 0.930 62.240 61.300 0.018 0.000 1.327 19 I CB -0.818 37.031 38.000 -0.253 0.000 1.034 19 I HN 0.155 nan 8.210 nan 0.000 0.405 20 L N 1.038 122.203 121.223 -0.096 0.000 2.083 20 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 20 L C 2.695 179.531 176.870 -0.056 0.000 1.083 20 L CA 1.705 56.501 54.840 -0.074 0.000 0.752 20 L CB -0.901 41.097 42.059 -0.101 0.000 0.899 20 L HN 0.162 nan 8.230 nan 0.000 0.433 21 R N -1.658 118.729 120.500 -0.188 0.000 2.105 21 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 21 R C 1.960 178.043 176.300 -0.361 0.000 1.135 21 R CA 2.004 57.864 56.100 -0.399 0.000 0.967 21 R CB -0.238 29.610 30.300 -0.753 0.000 0.861 21 R HN 0.388 nan 8.270 nan 0.000 0.442 22 F N -1.558 118.478 119.950 0.143 0.000 2.582 22 F HA 0.134 4.661 4.527 -0.000 0.000 0.290 22 F C 1.595 177.527 175.800 0.219 0.000 1.115 22 F CA 0.063 58.171 58.000 0.179 0.000 1.445 22 F CB -0.235 38.877 39.000 0.188 0.000 1.126 22 F HN -0.097 nan 8.300 nan 0.000 0.574 23 F N 0.914 120.968 119.950 0.173 0.000 2.234 23 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 23 F C 2.070 177.917 175.800 0.078 0.000 1.087 23 F CA 0.826 58.890 58.000 0.108 0.000 1.340 23 F CB -0.846 38.193 39.000 0.065 0.000 1.031 23 F HN -0.078 nan 8.300 nan 0.000 0.500 24 N N -0.193 118.641 118.700 0.224 0.000 2.051 24 N HA -0.153 4.587 4.740 -0.000 0.000 0.192 24 N C 0.794 176.374 175.510 0.115 0.000 1.049 24 N CA 0.919 54.043 53.050 0.122 0.000 0.845 24 N CB -0.978 37.543 38.487 0.057 0.000 1.031 24 N HN 0.210 nan 8.380 nan 0.000 0.425 25 C N 2.311 121.681 119.300 0.117 0.000 2.633 25 C HA 0.122 4.582 4.460 -0.000 0.000 0.415 25 C C -0.126 174.987 174.990 0.205 0.000 1.393 25 C CA -0.144 58.944 59.018 0.117 0.000 1.700 25 C CB -1.817 25.985 27.740 0.102 0.000 2.541 25 C HN 0.381 nan 8.230 nan 0.000 0.603 26 H N 2.989 122.081 119.070 0.037 0.000 2.840 26 H HA 0.493 5.048 4.556 -0.000 0.000 0.340 26 H C -1.098 174.243 175.328 0.023 0.000 1.004 26 H CA -0.133 55.931 56.048 0.027 0.000 1.288 26 H CB 1.061 30.826 29.762 0.004 0.000 1.607 26 H HN 0.794 nan 8.280 nan 0.000 0.522 27 D N 2.727 122.854 120.400 -0.456 0.000 2.336 27 D HA 0.149 4.789 4.640 -0.000 0.000 0.248 27 D C 0.090 176.155 176.300 -0.392 0.000 1.326 27 D CA -0.260 53.584 54.000 -0.260 0.000 0.973 27 D CB 1.080 41.796 40.800 -0.140 0.000 1.255 27 D HN 0.488 nan 8.370 nan 0.000 0.558 28 S N 1.342 116.888 115.700 -0.258 0.000 2.399 28 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 28 S C 1.966 176.512 174.600 -0.089 0.000 1.022 28 S CA 1.165 59.281 58.200 -0.140 0.000 0.983 28 S CB 0.152 63.369 63.200 0.029 0.000 0.803 28 S HN 0.633 nan 8.310 nan 0.000 0.480 29 A N 1.169 123.944 122.820 -0.075 0.000 1.930 29 A HA 0.018 4.337 4.320 -0.000 0.000 0.217 29 A C 2.051 179.597 177.584 -0.064 0.000 1.175 29 A CA 1.008 53.014 52.037 -0.052 0.000 0.627 29 A CB -0.567 18.411 19.000 -0.038 0.000 0.815 29 A HN 0.407 nan 8.150 nan 0.000 0.443 30 L N -0.327 120.845 121.223 -0.085 0.000 2.083 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 30 L C 2.431 179.255 176.870 -0.077 0.000 1.083 30 L CA 1.916 56.711 54.840 -0.075 0.000 0.752 30 L CB -0.604 41.414 42.059 -0.068 0.000 0.899 30 L HN 0.367 nan 8.230 nan 0.000 0.433 31 Q N -0.768 118.974 119.800 -0.097 0.000 2.084 31 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 31 Q C 2.258 178.228 176.000 -0.050 0.000 0.978 31 Q CA 1.674 57.440 55.803 -0.063 0.000 0.844 31 Q CB -0.477 28.239 28.738 -0.037 0.000 0.898 31 Q HN 0.560 nan 8.270 nan 0.000 0.426 32 Q N 0.712 120.485 119.800 -0.045 0.000 2.046 32 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 32 Q C 2.016 177.985 176.000 -0.053 0.000 0.975 32 Q CA 1.537 57.318 55.803 -0.037 0.000 0.836 32 Q CB -0.099 28.624 28.738 -0.026 0.000 0.896 32 Q HN 0.507 nan 8.270 nan 0.000 0.428 33 E N -0.223 119.939 120.200 -0.064 0.000 2.058 33 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 33 E C 1.775 178.296 176.600 -0.131 0.000 0.997 33 E CA 1.165 57.515 56.400 -0.082 0.000 0.801 33 E CB -0.134 29.518 29.700 -0.079 0.000 0.746 33 E HN 0.374 nan 8.360 nan 0.000 0.450 34 A N 0.286 123.022 122.820 -0.140 0.000 1.933 34 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 34 A C 2.383 179.864 177.584 -0.171 0.000 1.175 34 A CA 1.969 53.883 52.037 -0.205 0.000 0.628 34 A CB -0.883 18.031 19.000 -0.144 0.000 0.814 34 A HN 0.353 nan 8.150 nan 0.000 0.444 35 T N -0.255 114.240 114.554 -0.097 0.000 2.708 35 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 35 T C 2.040 176.706 174.700 -0.056 0.000 1.037 35 T CA 1.928 63.992 62.100 -0.060 0.000 1.146 35 T CB -0.560 68.290 68.868 -0.031 0.000 0.865 35 T HN 0.550 nan 8.240 nan 0.000 0.435 36 T N 2.485 117.003 114.554 -0.060 0.000 2.652 36 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 36 T C 1.878 176.545 174.700 -0.054 0.000 1.039 36 T CA 0.818 62.894 62.100 -0.041 0.000 1.153 36 T CB -0.498 68.349 68.868 -0.035 0.000 0.863 36 T HN 0.033 nan 8.240 nan 0.000 0.428 37 L N 0.770 121.907 121.223 -0.143 0.000 2.013 37 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 37 L C 2.316 179.099 176.870 -0.145 0.000 1.073 37 L CA 1.621 56.320 54.840 -0.235 0.000 0.753 37 L CB -0.999 40.701 42.059 -0.599 0.000 0.890 37 L HN 0.310 nan 8.230 nan 0.000 0.432 38 L N -2.069 119.071 121.223 -0.138 0.000 2.109 38 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 38 L C 2.258 179.172 176.870 0.073 0.000 1.086 38 L CA 1.231 56.079 54.840 0.014 0.000 0.760 38 L CB -0.831 41.237 42.059 0.014 0.000 0.910 38 L HN 0.238 nan 8.230 nan 0.000 0.437 39 T N -0.821 113.756 114.554 0.039 0.000 2.777 39 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 39 T C 1.917 176.678 174.700 0.103 0.000 1.040 39 T CA 1.212 63.344 62.100 0.053 0.000 1.141 39 T CB -0.110 68.775 68.868 0.028 0.000 0.868 39 T HN 0.364 nan 8.240 nan 0.000 0.444 40 Q N 0.518 120.385 119.800 0.111 0.000 2.084 40 Q HA -0.118 4.221 4.340 -0.000 0.000 0.202 40 Q C 2.440 178.559 176.000 0.198 0.000 0.978 40 Q CA 1.147 57.040 55.803 0.151 0.000 0.844 40 Q CB -0.143 28.673 28.738 0.129 0.000 0.898 40 Q HN 0.587 nan 8.270 nan 0.000 0.426 41 E N 0.567 120.913 120.200 0.244 0.000 2.058 41 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 41 E C 1.916 178.657 176.600 0.236 0.000 0.997 41 E CA 1.171 57.781 56.400 0.350 0.000 0.801 41 E CB -0.067 29.918 29.700 0.475 0.000 0.746 41 E HN 0.336 nan 8.360 nan 0.000 0.450 42 A N 0.232 123.153 122.820 0.169 0.000 1.972 42 A HA -0.224 4.095 4.320 -0.000 0.000 0.219 42 A C 1.983 179.615 177.584 0.079 0.000 1.169 42 A CA 1.802 53.890 52.037 0.084 0.000 0.635 42 A CB -0.871 18.160 19.000 0.052 0.000 0.810 42 A HN 0.555 nan 8.150 nan 0.000 0.446 43 H N -0.519 118.547 119.070 -0.006 0.000 2.326 43 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 43 H C 1.955 177.254 175.328 -0.048 0.000 1.081 43 H CA 1.314 57.343 56.048 -0.032 0.000 1.334 43 H CB -0.090 29.662 29.762 -0.016 0.000 1.385 43 H HN 0.402 nan 8.280 nan 0.000 0.504 44 L N 0.412 121.677 121.223 0.071 0.000 2.012 44 L HA -0.245 4.094 4.340 -0.000 0.000 0.210 44 L C 2.624 179.416 176.870 -0.131 0.000 1.073 44 L CA 1.062 55.883 54.840 -0.031 0.000 0.748 44 L CB -0.373 41.732 42.059 0.077 0.000 0.891 44 L HN 0.367 nan 8.230 nan 0.000 0.431 45 L N -0.717 120.406 121.223 -0.166 0.000 2.056 45 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 45 L C 2.199 178.868 176.870 -0.335 0.000 1.078 45 L CA 1.046 55.670 54.840 -0.361 0.000 0.749 45 L CB -0.588 41.246 42.059 -0.376 0.000 0.901 45 L HN 0.253 nan 8.230 nan 0.000 0.433 46 D N 0.322 120.639 120.400 -0.139 0.000 2.178 46 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 46 D C 1.921 178.215 176.300 -0.011 0.000 0.980 46 D CA 1.264 55.243 54.000 -0.035 0.000 0.842 46 D CB -0.010 40.794 40.800 0.006 0.000 0.948 46 D HN 0.521 nan 8.370 nan 0.000 0.472 47 I N -2.237 118.306 120.570 -0.045 0.000 3.812 47 I HA 0.132 4.302 4.170 -0.000 0.000 0.320 47 I C -0.228 175.783 176.117 -0.176 0.000 1.276 47 I CA 0.001 61.273 61.300 -0.047 0.000 1.164 47 I CB -0.177 37.822 38.000 -0.002 0.000 1.009 47 I HN -0.186 nan 8.210 nan 0.000 0.431 48 Q N 0.640 120.203 119.800 -0.395 0.000 2.494 48 Q HA -0.189 4.151 4.340 -0.000 0.000 0.272 48 Q C 0.520 176.100 176.000 -0.700 0.000 1.145 48 Q CA 0.503 55.817 55.803 -0.814 0.000 0.943 48 Q CB -1.728 26.768 28.738 -0.403 0.000 1.338 48 Q HN 0.785 nan 8.270 nan 0.000 0.492 49 A N 0.060 122.606 122.820 -0.457 0.000 3.118 49 A HA 0.292 4.612 4.320 -0.000 0.000 0.256 49 A C 0.372 177.891 177.584 -0.109 0.000 1.667 49 A CA -0.249 51.660 52.037 -0.213 0.000 1.338 49 A CB -0.374 18.554 19.000 -0.119 0.000 1.127 49 A HN 0.397 nan 8.150 nan 0.000 0.634 50 Y N 0.225 120.546 120.300 0.035 0.000 2.293 50 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 50 Y C 2.430 178.429 175.900 0.166 0.000 1.137 50 Y CA 1.586 59.745 58.100 0.098 0.000 1.202 50 Y CB -0.264 38.242 38.460 0.077 0.000 0.990 50 Y HN 0.509 nan 8.280 nan 0.000 0.537 51 R N -0.258 120.378 120.500 0.227 0.000 2.075 51 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 51 R C 2.528 178.909 176.300 0.136 0.000 1.126 51 R CA 1.096 57.287 56.100 0.152 0.000 0.963 51 R CB -0.683 29.677 30.300 0.099 0.000 0.858 51 R HN 0.321 nan 8.270 nan 0.000 0.435 52 A N 0.736 123.627 122.820 0.119 0.000 1.908 52 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 52 A C 1.886 179.581 177.584 0.185 0.000 1.181 52 A CA 1.346 53.447 52.037 0.107 0.000 0.627 52 A CB -0.850 18.175 19.000 0.041 0.000 0.818 52 A HN 0.602 nan 8.150 nan 0.000 0.445 53 W N 0.678 121.982 121.300 0.006 0.000 2.333 53 W HA -0.182 4.478 4.660 -0.000 0.000 0.316 53 W C 1.816 178.326 176.519 -0.015 0.000 1.215 53 W CA 1.956 59.302 57.345 0.002 0.000 1.278 53 W CB -0.546 28.889 29.460 -0.043 0.000 1.154 53 W HN 0.251 nan 8.180 nan 0.000 0.486 54 L N 0.405 121.583 121.223 -0.075 0.000 2.013 54 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 54 L C 2.466 179.301 176.870 -0.059 0.000 1.073 54 L CA 2.107 56.771 54.840 -0.293 0.000 0.753 54 L CB -0.900 41.047 42.059 -0.187 0.000 0.890 54 L HN 0.094 nan 8.230 nan 0.000 0.432 55 E N -1.397 118.829 120.200 0.043 0.000 2.072 55 E HA -0.238 4.111 4.350 -0.000 0.000 0.190 55 E C 1.885 178.524 176.600 0.065 0.000 0.982 55 E CA 1.218 57.663 56.400 0.075 0.000 0.803 55 E CB 0.002 29.754 29.700 0.087 0.000 0.755 55 E HN 0.485 nan 8.360 nan 0.000 0.453 56 H N -1.608 117.445 119.070 -0.029 0.000 2.553 56 H HA 0.154 4.709 4.556 -0.000 0.000 0.276 56 H C 1.262 176.583 175.328 -0.011 0.000 0.979 56 H CA 0.738 56.782 56.048 -0.006 0.000 1.268 56 H CB 0.373 30.149 29.762 0.025 0.000 1.450 56 H HN 0.089 nan 8.280 nan 0.000 0.527 57 C N -0.155 119.067 119.300 -0.131 0.000 3.364 57 C HA 0.441 4.901 4.460 -0.000 0.000 0.340 57 C C -0.015 174.717 174.990 -0.430 0.000 1.336 57 C CA -0.472 58.434 59.018 -0.186 0.000 1.778 57 C CB 0.505 28.180 27.740 -0.108 0.000 2.398 57 C HN 0.145 nan 8.230 nan 0.000 0.667 58 V N 1.806 121.427 119.914 -0.489 0.000 2.409 58 V HA 0.665 4.785 4.120 -0.000 0.000 0.291 58 V C 0.634 176.624 176.094 -0.173 0.000 1.020 58 V CA -0.137 61.872 62.300 -0.485 0.000 0.848 58 V CB 1.084 32.450 31.823 -0.761 0.000 0.990 58 V HN 0.431 nan 8.190 nan 0.000 0.430 59 G N 2.357 111.038 108.800 -0.198 0.000 2.503 59 G HA2 0.343 4.303 3.960 -0.000 0.000 0.257 59 G HA3 0.343 4.303 3.960 -0.000 0.000 0.257 59 G C 1.140 175.960 174.900 -0.133 0.000 1.214 59 G CA 0.335 45.340 45.100 -0.159 0.000 0.839 59 G HN 0.949 nan 8.290 nan 0.000 0.559 60 S N 0.142 115.667 115.700 -0.293 0.000 2.400 60 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 60 S C 1.565 176.068 174.600 -0.162 0.000 1.025 60 S CA 1.622 59.561 58.200 -0.436 0.000 0.993 60 S CB -0.103 62.840 63.200 -0.428 0.000 0.808 60 S HN 0.748 nan 8.310 nan 0.000 0.478 61 E N 1.646 121.783 120.200 -0.105 0.000 2.403 61 E HA 0.204 4.554 4.350 -0.000 0.000 0.188 61 E C 0.372 176.959 176.600 -0.021 0.000 1.056 61 E CA -0.363 56.007 56.400 -0.051 0.000 0.892 61 E CB -0.450 29.215 29.700 -0.059 0.000 1.049 61 E HN 0.383 nan 8.360 nan 0.000 0.465 62 V N 1.482 121.394 119.914 -0.003 0.000 2.788 62 V HA -0.086 4.033 4.120 -0.000 0.000 0.307 62 V C -0.113 176.003 176.094 0.036 0.000 1.069 62 V CA 0.515 62.810 62.300 -0.009 0.000 1.173 62 V CB 0.970 32.775 31.823 -0.030 0.000 0.925 62 V HN 0.457 nan 8.190 nan 0.000 0.492 63 Q N 5.351 125.175 119.800 0.040 0.000 2.341 63 Q HA 0.328 4.668 4.340 -0.000 0.000 0.268 63 Q C -1.798 174.277 176.000 0.125 0.000 1.013 63 Q CA -0.701 55.154 55.803 0.086 0.000 0.798 63 Q CB 1.411 30.189 28.738 0.068 0.000 1.253 63 Q HN 0.849 nan 8.270 nan 0.000 0.457 64 Y N 3.770 124.092 120.300 0.037 0.000 2.478 64 Y HA 0.309 4.859 4.550 -0.000 0.000 0.329 64 Y C -1.203 174.760 175.900 0.105 0.000 0.967 64 Y CA -0.339 57.784 58.100 0.038 0.000 1.255 64 Y CB 1.271 39.731 38.460 -0.001 0.000 1.103 64 Y HN 0.622 nan 8.280 nan 0.000 0.497 65 Q N 5.359 125.080 119.800 -0.131 0.000 2.321 65 Q HA 0.700 5.040 4.340 -0.000 0.000 0.270 65 Q C -2.141 173.807 176.000 -0.087 0.000 1.032 65 Q CA -0.838 54.990 55.803 0.042 0.000 0.784 65 Q CB 1.899 30.752 28.738 0.190 0.000 1.264 65 Q HN 0.565 nan 8.270 nan 0.000 0.448 66 V N 6.070 126.005 119.914 0.034 0.000 2.483 66 V HA 0.476 4.596 4.120 -0.000 0.000 0.297 66 V C -0.099 176.024 176.094 0.048 0.000 1.027 66 V CA -0.671 61.626 62.300 -0.005 0.000 0.855 66 V CB 1.376 33.291 31.823 0.153 0.000 0.995 66 V HN 0.781 nan 8.190 nan 0.000 0.424 67 I N 1.335 121.889 120.570 -0.027 0.000 2.707 67 I HA 0.877 5.047 4.170 -0.000 0.000 0.309 67 I C -0.158 176.005 176.117 0.077 0.000 1.001 67 I CA -0.336 60.994 61.300 0.050 0.000 1.129 67 I CB 2.291 40.351 38.000 0.099 0.000 1.308 67 I HN 0.533 nan 8.210 nan 0.000 0.466 68 S N 3.292 119.044 115.700 0.088 0.000 2.659 68 S HA 0.445 4.914 4.470 -0.000 0.000 0.312 68 S C -0.651 174.001 174.600 0.088 0.000 1.114 68 S CA -0.788 57.473 58.200 0.102 0.000 1.063 68 S CB 0.871 64.128 63.200 0.096 0.000 0.996 68 S HN 0.766 nan 8.310 nan 0.000 0.478 69 R N 3.320 123.873 120.500 0.088 0.000 2.297 69 R HA 0.284 4.624 4.340 -0.000 0.000 0.308 69 R C -0.006 176.337 176.300 0.072 0.000 1.029 69 R CA -0.434 55.715 56.100 0.082 0.000 0.929 69 R CB 0.725 31.074 30.300 0.082 0.000 1.046 69 R HN 0.753 nan 8.270 nan 0.000 0.461 70 E N 3.674 123.918 120.200 0.072 0.000 2.413 70 E HA -0.014 4.336 4.350 -0.000 0.000 0.263 70 E C -0.592 176.040 176.600 0.054 0.000 1.015 70 E CA -0.193 56.245 56.400 0.064 0.000 0.916 70 E CB 0.638 30.386 29.700 0.080 0.000 0.947 70 E HN 0.480 nan 8.360 nan 0.000 0.440 71 L N 5.641 126.886 121.223 0.036 0.000 2.369 71 L HA 0.263 4.602 4.340 -0.000 0.000 0.279 71 L C 0.497 177.374 176.870 0.012 0.000 1.108 71 L CA -0.075 54.779 54.840 0.024 0.000 0.852 71 L CB 0.115 42.182 42.059 0.013 0.000 1.169 71 L HN 0.425 nan 8.230 nan 0.000 0.452 72 R N 2.408 122.919 120.500 0.019 0.000 2.854 72 R HA 0.659 4.998 4.340 -0.000 0.000 0.271 72 R C -0.556 175.749 176.300 0.007 0.000 0.994 72 R CA -1.011 55.095 56.100 0.010 0.000 0.945 72 R CB 1.862 32.190 30.300 0.046 0.000 1.194 72 R HN 0.613 nan 8.270 nan 0.000 0.476 73 A N 0.797 123.615 122.820 -0.003 0.000 2.511 73 A HA 0.351 4.670 4.320 -0.000 0.000 0.242 73 A C 1.277 178.869 177.584 0.014 0.000 1.069 73 A CA 0.584 52.621 52.037 0.000 0.000 0.763 73 A CB 0.278 19.274 19.000 -0.006 0.000 1.001 73 A HN 0.868 nan 8.150 nan 0.000 0.498 74 A N 1.935 124.762 122.820 0.012 0.000 1.978 74 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 74 A C 2.154 179.749 177.584 0.018 0.000 1.170 74 A CA 2.206 54.254 52.037 0.017 0.000 0.636 74 A CB -0.693 18.315 19.000 0.013 0.000 0.810 74 A HN 1.686 nan 8.150 nan 0.000 0.448 75 S N -0.694 115.015 115.700 0.015 0.000 2.575 75 S HA 0.164 4.634 4.470 -0.000 0.000 0.215 75 S C 0.427 175.040 174.600 0.022 0.000 0.966 75 S CA 0.224 58.433 58.200 0.016 0.000 0.911 75 S CB -0.187 63.020 63.200 0.011 0.000 0.780 75 S HN 0.455 nan 8.310 nan 0.000 0.514 76 E N 2.779 122.995 120.200 0.027 0.000 2.415 76 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 76 E C 1.098 177.728 176.600 0.050 0.000 0.995 76 E CA 0.059 56.484 56.400 0.041 0.000 0.915 76 E CB 0.495 30.227 29.700 0.052 0.000 0.951 76 E HN 0.391 nan 8.360 nan 0.000 0.449 77 R N 4.410 124.942 120.500 0.054 0.000 2.551 77 R HA 0.234 4.573 4.340 -0.000 0.000 0.316 77 R C 0.673 177.005 176.300 0.054 0.000 0.934 77 R CA 0.276 56.405 56.100 0.048 0.000 1.117 77 R CB -0.173 30.147 30.300 0.033 0.000 1.626 77 R HN 0.484 nan 8.270 nan 0.000 0.513 78 R N -0.631 119.914 120.500 0.075 0.000 2.142 78 R HA 0.219 4.559 4.340 -0.000 0.000 0.204 78 R C -0.192 176.171 176.300 0.105 0.000 1.059 78 R CA 0.182 56.328 56.100 0.076 0.000 1.055 78 R CB 0.073 30.418 30.300 0.075 0.000 0.976 78 R HN -0.003 nan 8.270 nan 0.000 0.483 79 Y N 2.004 122.309 120.300 0.008 0.000 2.537 79 Y HA -0.010 4.539 4.550 -0.000 0.000 0.339 79 Y C 0.504 176.410 175.900 0.010 0.000 1.066 79 Y CA 0.542 58.648 58.100 0.009 0.000 1.357 79 Y CB 0.644 39.110 38.460 0.010 0.000 1.175 79 Y HN -0.242 nan 8.280 nan 0.000 0.525 80 K N 5.072 125.292 120.400 -0.300 0.000 2.469 80 K HA 0.322 4.642 4.320 -0.000 0.000 0.204 80 K C -0.575 175.878 176.600 -0.246 0.000 1.047 80 K CA -0.033 56.141 56.287 -0.189 0.000 1.072 80 K CB 0.210 32.643 32.500 -0.111 0.000 0.863 80 K HN 0.597 nan 8.250 nan 0.000 0.530 81 L N 1.107 122.051 121.223 -0.466 0.000 2.466 81 L HA 0.178 4.518 4.340 -0.000 0.000 0.257 81 L C 0.005 176.809 176.870 -0.111 0.000 1.189 81 L CA -0.603 54.061 54.840 -0.294 0.000 0.813 81 L CB 0.266 42.099 42.059 -0.378 0.000 1.118 81 L HN 0.202 nan 8.230 nan 0.000 0.471 82 N N 0.939 119.609 118.700 -0.050 0.000 2.034 82 N HA -0.141 4.599 4.740 -0.000 0.000 0.293 82 N C 0.377 175.911 175.510 0.040 0.000 1.336 82 N CA 0.292 53.344 53.050 0.002 0.000 0.819 82 N CB 0.250 38.745 38.487 0.014 0.000 1.071 82 N HN 0.558 nan 8.380 nan 0.000 0.495 83 E N 1.061 121.289 120.200 0.047 0.000 2.299 83 E HA 0.073 4.422 4.350 -0.000 0.000 0.193 83 E C 0.079 176.724 176.600 0.076 0.000 0.998 83 E CA 0.374 56.817 56.400 0.072 0.000 0.851 83 E CB 0.346 30.085 29.700 0.064 0.000 0.795 83 E HN 0.659 nan 8.360 nan 0.000 0.492 84 A N 0.572 123.433 122.820 0.068 0.000 2.556 84 A HA 0.640 4.960 4.320 -0.000 0.000 0.294 84 A C -1.037 176.586 177.584 0.065 0.000 1.091 84 A CA -0.937 51.145 52.037 0.075 0.000 0.704 84 A CB 1.098 20.154 19.000 0.094 0.000 1.300 84 A HN 0.091 nan 8.150 nan 0.000 0.406 85 M N 0.054 119.691 119.600 0.063 0.000 2.664 85 M HA 0.620 5.100 4.480 -0.000 0.000 0.314 85 M C -0.976 175.359 176.300 0.058 0.000 1.200 85 M CA -0.637 54.694 55.300 0.051 0.000 0.916 85 M CB 0.981 33.602 32.600 0.036 0.000 1.717 85 M HN 0.325 nan 8.290 nan 0.000 0.470 86 N N 1.052 119.782 118.700 0.050 0.000 2.462 86 N HA 0.278 5.017 4.740 -0.000 0.000 0.242 86 N C 0.547 176.070 175.510 0.022 0.000 1.010 86 N CA -0.210 52.877 53.050 0.062 0.000 0.939 86 N CB 1.614 40.146 38.487 0.075 0.000 1.127 86 N HN 0.649 nan 8.380 nan 0.000 0.509 87 V N 2.250 122.175 119.914 0.018 0.000 2.358 87 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 87 V C 0.011 175.986 176.094 -0.198 0.000 1.047 87 V CA 1.540 63.792 62.300 -0.080 0.000 1.035 87 V CB -0.417 31.383 31.823 -0.038 0.000 0.658 87 V HN 0.538 nan 8.190 nan 0.000 0.452 88 Y N -0.776 119.555 120.300 0.052 0.000 2.462 88 Y HA 0.602 5.152 4.550 -0.000 0.000 0.346 88 Y C 0.010 175.977 175.900 0.111 0.000 0.976 88 Y CA -0.994 57.175 58.100 0.116 0.000 1.044 88 Y CB 1.641 40.246 38.460 0.242 0.000 1.230 88 Y HN -0.001 nan 8.280 nan 0.000 0.455 89 N N 2.107 120.977 118.700 0.284 0.000 2.785 89 N HA 0.115 4.855 4.740 -0.000 0.000 0.224 89 N C -1.993 173.635 175.510 0.196 0.000 1.448 89 N CA -0.314 52.863 53.050 0.212 0.000 0.748 89 N CB 0.441 39.011 38.487 0.139 0.000 1.385 89 N HN 0.514 nan 8.380 nan 0.000 0.538 90 E N 0.589 120.943 120.200 0.257 0.000 2.183 90 E HA 0.303 4.653 4.350 -0.000 0.000 0.271 90 E C 0.044 176.732 176.600 0.146 0.000 0.919 90 E CA -0.648 55.874 56.400 0.204 0.000 0.781 90 E CB 1.345 31.194 29.700 0.248 0.000 1.140 90 E HN 0.661 nan 8.360 nan 0.000 0.402 91 N N 0.720 119.481 118.700 0.101 0.000 2.405 91 N HA 0.072 4.812 4.740 -0.000 0.000 0.269 91 N C 0.602 176.158 175.510 0.076 0.000 1.249 91 N CA -0.592 52.512 53.050 0.091 0.000 0.974 91 N CB 0.366 38.903 38.487 0.084 0.000 1.204 91 N HN 0.381 nan 8.380 nan 0.000 0.565 92 F N -0.499 119.423 119.950 -0.046 0.000 2.126 92 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 92 F C 2.436 178.205 175.800 -0.051 0.000 1.096 92 F CA 1.793 59.743 58.000 -0.084 0.000 1.255 92 F CB -0.151 38.787 39.000 -0.103 0.000 0.997 92 F HN 0.552 nan 8.300 nan 0.000 0.479 93 Q N 0.582 120.489 119.800 0.180 0.000 2.124 93 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 93 Q C 2.097 178.102 176.000 0.009 0.000 0.977 93 Q CA 1.944 57.806 55.803 0.098 0.000 0.850 93 Q CB -0.406 28.390 28.738 0.096 0.000 0.901 93 Q HN 0.577 nan 8.270 nan 0.000 0.429 94 Q N -0.703 119.105 119.800 0.013 0.000 2.119 94 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 94 Q C 2.118 178.116 176.000 -0.003 0.000 0.972 94 Q CA 1.222 57.034 55.803 0.016 0.000 0.847 94 Q CB -0.057 28.711 28.738 0.050 0.000 0.903 94 Q HN 0.365 nan 8.270 nan 0.000 0.433 95 L N 0.641 121.819 121.223 -0.074 0.000 2.042 95 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 95 L C 2.491 179.278 176.870 -0.137 0.000 1.076 95 L CA 1.308 56.073 54.840 -0.125 0.000 0.749 95 L CB -0.398 41.441 42.059 -0.367 0.000 0.893 95 L HN 0.176 nan 8.230 nan 0.000 0.432 96 K N 0.040 120.297 120.400 -0.239 0.000 2.057 96 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 96 K C 2.016 178.594 176.600 -0.036 0.000 1.049 96 K CA 1.266 57.462 56.287 -0.151 0.000 0.931 96 K CB -0.019 32.413 32.500 -0.114 0.000 0.714 96 K HN 0.037 nan 8.250 nan 0.000 0.440 97 V N 1.412 121.315 119.914 -0.018 0.000 2.282 97 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 97 V C 2.350 178.454 176.094 0.017 0.000 1.057 97 V CA 2.057 64.358 62.300 0.002 0.000 1.032 97 V CB -0.493 31.326 31.823 -0.006 0.000 0.645 97 V HN 0.367 nan 8.190 nan 0.000 0.447 98 R N -0.714 119.800 120.500 0.023 0.000 2.096 98 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 98 R C 2.211 178.525 176.300 0.022 0.000 1.127 98 R CA 1.366 57.483 56.100 0.030 0.000 0.968 98 R CB -0.512 29.839 30.300 0.085 0.000 0.861 98 R HN 0.408 nan 8.270 nan 0.000 0.440 99 V N 1.383 121.322 119.914 0.041 0.000 2.358 99 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 99 V C 2.181 178.288 176.094 0.021 0.000 1.047 99 V CA 1.662 63.970 62.300 0.014 0.000 1.035 99 V CB -0.348 31.521 31.823 0.077 0.000 0.658 99 V HN 0.276 nan 8.190 nan 0.000 0.452 100 E N -0.451 119.767 120.200 0.031 0.000 2.110 100 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 100 E C 2.141 178.752 176.600 0.019 0.000 0.988 100 E CA 1.380 57.795 56.400 0.026 0.000 0.804 100 E CB -0.543 29.171 29.700 0.024 0.000 0.745 100 E HN 0.745 nan 8.360 nan 0.000 0.458 101 H N 0.904 119.932 119.070 -0.070 0.000 2.353 101 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 101 H C 1.832 177.097 175.328 -0.105 0.000 1.090 101 H CA 1.329 57.320 56.048 -0.095 0.000 1.327 101 H CB 0.491 30.192 29.762 -0.100 0.000 1.383 101 H HN 0.056 nan 8.280 nan 0.000 0.508 102 Q N 0.326 120.042 119.800 -0.140 0.000 2.124 102 Q HA -0.095 4.244 4.340 -0.000 0.000 0.202 102 Q C 2.391 178.337 176.000 -0.089 0.000 0.977 102 Q CA 0.778 56.482 55.803 -0.166 0.000 0.850 102 Q CB -0.155 28.464 28.738 -0.198 0.000 0.901 102 Q HN 0.392 nan 8.270 nan 0.000 0.429 103 L N 0.887 122.086 121.223 -0.040 0.000 2.567 103 L HA 0.068 4.408 4.340 -0.000 0.000 0.225 103 L C 0.752 177.580 176.870 -0.070 0.000 1.119 103 L CA 0.288 55.122 54.840 -0.011 0.000 0.871 103 L CB -0.080 42.001 42.059 0.037 0.000 1.036 103 L HN 0.048 nan 8.230 nan 0.000 0.459 104 D N 1.181 121.501 120.400 -0.133 0.000 2.425 104 D HA 0.001 4.640 4.640 -0.000 0.000 0.247 104 D C -1.492 174.680 176.300 -0.214 0.000 1.147 104 D CA -1.108 52.794 54.000 -0.164 0.000 0.879 104 D CB 1.626 42.305 40.800 -0.200 0.000 1.179 104 D HN 0.052 nan 8.370 nan 0.000 0.456 105 P HA -0.065 nan 4.420 nan 0.000 0.237 105 P C 0.403 177.492 177.300 -0.352 0.000 1.178 105 P CA 0.735 63.729 63.100 -0.177 0.000 0.766 105 P CB 0.329 31.976 31.700 -0.088 0.000 0.876 106 Q N -0.582 118.880 119.800 -0.563 0.000 2.204 106 Q HA 0.090 4.430 4.340 -0.000 0.000 0.209 106 Q C 0.412 175.531 176.000 -1.469 0.000 0.861 106 Q CA -0.294 54.735 55.803 -1.290 0.000 0.971 106 Q CB -0.107 28.113 28.738 -0.863 0.000 1.095 106 Q HN 0.076 nan 8.270 nan 0.000 0.486 107 N N 0.349 118.566 118.700 -0.805 0.000 2.466 107 N HA -0.036 4.704 4.740 -0.000 0.000 0.263 107 N C -0.133 175.136 175.510 -0.402 0.000 1.178 107 N CA 0.042 52.723 53.050 -0.614 0.000 0.983 107 N CB 0.044 38.236 38.487 -0.491 0.000 1.331 107 N HN 0.291 nan 8.380 nan 0.000 0.500 108 W N 1.942 123.211 121.300 -0.051 0.000 2.392 108 W HA 0.061 4.721 4.660 -0.000 0.000 0.279 108 W C 2.165 178.665 176.519 -0.033 0.000 1.225 108 W CA 0.188 57.514 57.345 -0.032 0.000 1.233 108 W CB -0.026 29.422 29.460 -0.020 0.000 1.122 108 W HN 0.527 nan 8.180 nan 0.000 0.561 109 G N 0.223 109.100 108.800 0.127 0.000 2.598 109 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 109 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 109 G C 1.165 176.082 174.900 0.029 0.000 1.131 109 G CA 0.450 45.593 45.100 0.071 0.000 0.785 109 G HN 0.095 nan 8.290 nan 0.000 0.539 110 N N 0.161 118.864 118.700 0.005 0.000 2.314 110 N HA 0.108 4.848 4.740 -0.000 0.000 0.200 110 N C -0.167 175.360 175.510 0.029 0.000 1.135 110 N CA 0.128 53.183 53.050 0.009 0.000 0.835 110 N CB 0.644 39.120 38.487 -0.020 0.000 0.989 110 N HN 0.147 nan 8.380 nan 0.000 0.478 111 S N 1.209 116.941 115.700 0.054 0.000 2.647 111 S HA 0.455 4.925 4.470 -0.000 0.000 0.300 111 S C -2.654 171.977 174.600 0.052 0.000 1.129 111 S CA -1.276 56.960 58.200 0.060 0.000 1.029 111 S CB 1.192 64.449 63.200 0.095 0.000 1.007 111 S HN -0.040 nan 8.310 nan 0.000 0.484 112 P HA 0.181 nan 4.420 nan 0.000 0.272 112 P C -0.699 176.611 177.300 0.016 0.000 1.240 112 P CA -0.531 62.582 63.100 0.021 0.000 0.791 112 P CB 0.435 32.141 31.700 0.010 0.000 0.978 113 K N 1.153 121.565 120.400 0.020 0.000 2.489 113 K HA 0.068 4.388 4.320 -0.000 0.000 0.278 113 K C -0.060 176.545 176.600 0.009 0.000 1.000 113 K CA -0.436 55.867 56.287 0.026 0.000 1.012 113 K CB 0.006 32.525 32.500 0.031 0.000 0.903 113 K HN 0.182 nan 8.250 nan 0.000 0.485 114 L N 3.585 124.816 121.223 0.013 0.000 2.472 114 L HA 0.213 4.553 4.340 -0.000 0.000 0.260 114 L C 0.503 177.327 176.870 -0.077 0.000 1.209 114 L CA 0.514 55.307 54.840 -0.078 0.000 0.817 114 L CB 0.455 42.441 42.059 -0.122 0.000 1.106 114 L HN 0.617 nan 8.230 nan 0.000 0.479 115 R N 1.400 121.774 120.500 -0.209 0.000 2.513 115 R HA 0.484 4.824 4.340 -0.000 0.000 0.301 115 R C -1.454 174.696 176.300 -0.250 0.000 0.968 115 R CA -0.441 55.599 56.100 -0.101 0.000 0.872 115 R CB 1.236 31.524 30.300 -0.020 0.000 1.177 115 R HN 0.281 nan 8.270 nan 0.000 0.444 116 F N 0.294 120.277 119.950 0.054 0.000 2.495 116 F HA 0.491 5.018 4.527 -0.000 0.000 0.327 116 F C 0.333 176.161 175.800 0.046 0.000 1.103 116 F CA -0.399 57.640 58.000 0.065 0.000 0.949 116 F CB 2.473 41.483 39.000 0.017 0.000 1.142 116 F HN 0.195 nan 8.300 nan 0.000 0.457 117 T N 3.046 117.751 114.554 0.251 0.000 2.937 117 T HA 0.514 4.864 4.350 -0.000 0.000 0.297 117 T C -0.557 174.081 174.700 -0.102 0.000 0.991 117 T CA -0.867 61.230 62.100 -0.006 0.000 0.990 117 T CB 1.401 70.252 68.868 -0.028 0.000 0.991 117 T HN 0.435 nan 8.240 nan 0.000 0.440 118 R N 1.634 121.947 120.500 -0.313 0.000 2.637 118 R HA 0.674 5.014 4.340 -0.000 0.000 0.291 118 R C -1.331 174.666 176.300 -0.505 0.000 0.963 118 R CA -0.752 55.219 56.100 -0.214 0.000 0.901 118 R CB 1.416 31.686 30.300 -0.050 0.000 1.160 118 R HN 0.475 nan 8.270 nan 0.000 0.457 119 F N 3.591 123.575 119.950 0.057 0.000 2.445 119 F HA 0.426 4.952 4.527 -0.000 0.000 0.348 119 F C -0.253 175.579 175.800 0.053 0.000 1.125 119 F CA -0.881 57.144 58.000 0.041 0.000 0.983 119 F CB 1.188 40.207 39.000 0.032 0.000 1.198 119 F HN 0.100 nan 8.300 nan 0.000 0.436 120 I N 3.056 123.722 120.570 0.160 0.000 2.354 120 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 120 I C 0.241 176.423 176.117 0.109 0.000 0.989 120 I CA -0.390 60.985 61.300 0.125 0.000 1.188 120 I CB 1.398 39.451 38.000 0.089 0.000 1.342 120 I HN 0.666 nan 8.210 nan 0.000 0.457 121 T N 1.516 116.129 114.554 0.099 0.000 2.838 121 T HA 0.489 4.839 4.350 -0.000 0.000 0.292 121 T C -0.055 174.673 174.700 0.046 0.000 1.113 121 T CA -0.676 61.468 62.100 0.073 0.000 1.008 121 T CB 1.498 70.415 68.868 0.081 0.000 1.259 121 T HN 0.457 nan 8.240 nan 0.000 0.520 122 N N -0.749 117.966 118.700 0.025 0.000 2.740 122 N HA -0.113 4.627 4.740 -0.000 0.000 0.248 122 N C -0.313 175.178 175.510 -0.032 0.000 1.062 122 N CA 0.723 53.772 53.050 -0.001 0.000 0.704 122 N CB -1.853 36.640 38.487 0.010 0.000 0.968 122 N HN 0.685 nan 8.380 nan 0.000 0.547 123 V N 0.432 120.330 119.914 -0.026 0.000 2.585 123 V HA 0.067 4.186 4.120 -0.000 0.000 0.296 123 V C 0.761 176.796 176.094 -0.099 0.000 1.035 123 V CA 0.452 62.722 62.300 -0.050 0.000 1.084 123 V CB 1.066 32.871 31.823 -0.029 0.000 0.953 123 V HN 0.215 nan 8.190 nan 0.000 0.483 124 Q N 2.842 122.523 119.800 -0.198 0.000 2.397 124 Q HA 0.822 5.162 4.340 -0.000 0.000 0.275 124 Q C -0.802 175.105 176.000 -0.155 0.000 1.090 124 Q CA -0.743 54.885 55.803 -0.292 0.000 0.809 124 Q CB 2.739 31.012 28.738 -0.776 0.000 1.362 124 Q HN 0.850 nan 8.270 nan 0.000 0.431 125 A N 0.926 123.813 122.820 0.112 0.000 2.422 125 A HA 0.932 5.251 4.320 -0.000 0.000 0.302 125 A C -1.621 176.195 177.584 0.386 0.000 1.041 125 A CA -0.413 51.790 52.037 0.277 0.000 0.708 125 A CB 1.788 20.835 19.000 0.079 0.000 1.257 125 A HN 0.697 nan 8.150 nan 0.000 0.414 126 A N 2.604 125.650 122.820 0.377 0.000 2.517 126 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 126 A C -0.622 177.062 177.584 0.167 0.000 1.050 126 A CA -0.589 51.554 52.037 0.176 0.000 0.694 126 A CB 0.940 19.933 19.000 -0.012 0.000 1.277 126 A HN 0.759 nan 8.150 nan 0.000 0.400 127 M N 1.566 121.230 119.600 0.106 0.000 2.238 127 M HA 0.143 4.623 4.480 -0.000 0.000 0.347 127 M C 0.174 176.565 176.300 0.153 0.000 1.173 127 M CA -0.103 55.264 55.300 0.111 0.000 1.147 127 M CB -0.015 32.620 32.600 0.057 0.000 1.547 127 M HN 0.902 nan 8.290 nan 0.000 0.455 128 D N 0.875 121.399 120.400 0.206 0.000 2.443 128 D HA 0.084 4.724 4.640 -0.000 0.000 0.239 128 D C 0.983 177.335 176.300 0.086 0.000 1.136 128 D CA -0.070 54.059 54.000 0.215 0.000 0.879 128 D CB 1.100 42.018 40.800 0.195 0.000 1.195 128 D HN 0.346 nan 8.370 nan 0.000 0.443 129 V N 3.474 123.418 119.914 0.049 0.000 2.358 129 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 129 V C 1.623 177.730 176.094 0.021 0.000 1.047 129 V CA 1.577 63.888 62.300 0.018 0.000 1.035 129 V CB -0.491 31.329 31.823 -0.005 0.000 0.658 129 V HN 0.600 nan 8.190 nan 0.000 0.452 130 N N -0.756 117.962 118.700 0.030 0.000 2.428 130 N HA 0.003 4.743 4.740 -0.000 0.000 0.181 130 N C 0.785 176.308 175.510 0.021 0.000 1.028 130 N CA 0.520 53.583 53.050 0.021 0.000 0.877 130 N CB -0.065 38.434 38.487 0.019 0.000 1.064 130 N HN 0.358 nan 8.380 nan 0.000 0.434 131 D N 1.238 121.656 120.400 0.030 0.000 2.456 131 D HA 0.155 4.794 4.640 -0.000 0.000 0.219 131 D C 0.342 176.655 176.300 0.020 0.000 1.126 131 D CA -0.206 53.806 54.000 0.019 0.000 0.890 131 D CB 0.795 41.602 40.800 0.011 0.000 1.025 131 D HN -0.226 nan 8.370 nan 0.000 0.511 132 K N 1.427 121.836 120.400 0.016 0.000 2.442 132 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 132 K C 0.959 177.567 176.600 0.014 0.000 1.044 132 K CA 0.865 57.162 56.287 0.016 0.000 0.948 132 K CB 0.220 32.726 32.500 0.011 0.000 0.762 132 K HN 0.487 nan 8.250 nan 0.000 0.472 133 E N -0.422 119.783 120.200 0.008 0.000 2.476 133 E HA 0.040 4.390 4.350 -0.000 0.000 0.196 133 E C -0.702 175.901 176.600 0.005 0.000 1.029 133 E CA -0.223 56.180 56.400 0.006 0.000 0.896 133 E CB 0.379 30.079 29.700 0.000 0.000 1.012 133 E HN -0.003 nan 8.360 nan 0.000 0.475 134 L N 1.899 123.120 121.223 -0.003 0.000 2.282 134 L HA 0.341 4.681 4.340 -0.000 0.000 0.288 134 L C -1.091 175.755 176.870 -0.039 0.000 1.033 134 L CA -0.879 53.938 54.840 -0.038 0.000 0.807 134 L CB 1.133 43.143 42.059 -0.081 0.000 1.209 134 L HN -0.053 nan 8.230 nan 0.000 0.423 135 L N 5.400 126.617 121.223 -0.010 0.000 2.287 135 L HA 0.446 4.785 4.340 -0.000 0.000 0.287 135 L C -0.630 176.265 176.870 0.041 0.000 1.022 135 L CA -0.052 54.817 54.840 0.048 0.000 0.814 135 L CB 0.698 42.806 42.059 0.082 0.000 1.217 135 L HN 0.533 nan 8.230 nan 0.000 0.420 136 H N 6.737 125.909 119.070 0.169 0.000 2.690 136 H HA 0.418 4.974 4.556 -0.000 0.000 0.314 136 H C -0.632 174.909 175.328 0.356 0.000 1.069 136 H CA 0.029 56.223 56.048 0.243 0.000 1.436 136 H CB 1.142 30.980 29.762 0.126 0.000 1.462 136 H HN 0.536 nan 8.280 nan 0.000 0.511 137 I N 3.219 124.071 120.570 0.469 0.000 2.498 137 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 137 I C 0.101 176.407 176.117 0.316 0.000 1.032 137 I CA -0.608 60.890 61.300 0.330 0.000 1.073 137 I CB 2.508 40.599 38.000 0.152 0.000 1.251 137 I HN 0.317 nan 8.210 nan 0.000 0.426 138 R N 4.186 124.752 120.500 0.109 0.000 2.589 138 R HA 0.784 5.123 4.340 -0.000 0.000 0.293 138 R C -0.988 175.310 176.300 -0.003 0.000 0.963 138 R CA -0.239 55.888 56.100 0.045 0.000 0.905 138 R CB 1.878 32.081 30.300 -0.162 0.000 1.144 138 R HN 0.866 nan 8.270 nan 0.000 0.459 139 S N 2.242 117.982 115.700 0.066 0.000 2.565 139 S HA 0.486 4.956 4.470 -0.000 0.000 0.269 139 S C -1.549 173.104 174.600 0.088 0.000 1.153 139 S CA -1.213 57.023 58.200 0.060 0.000 0.835 139 S CB 1.601 64.850 63.200 0.082 0.000 1.122 139 S HN 0.607 nan 8.310 nan 0.000 0.462 140 N N -0.017 118.735 118.700 0.086 0.000 2.370 140 N HA 0.718 5.458 4.740 -0.000 0.000 0.303 140 N C -1.453 174.136 175.510 0.132 0.000 1.103 140 N CA -0.601 52.514 53.050 0.108 0.000 0.848 140 N CB 1.873 40.419 38.487 0.098 0.000 1.235 140 N HN 0.656 nan 8.380 nan 0.000 0.496 141 V N 2.050 122.056 119.914 0.154 0.000 2.656 141 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 141 V C -0.975 175.227 176.094 0.180 0.000 1.051 141 V CA -0.731 61.674 62.300 0.174 0.000 0.893 141 V CB 1.385 33.309 31.823 0.169 0.000 0.999 141 V HN 0.534 nan 8.190 nan 0.000 0.426 142 I N 7.020 127.709 120.570 0.198 0.000 2.354 142 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 142 I C -0.608 175.677 176.117 0.280 0.000 0.989 142 I CA -0.483 60.880 61.300 0.105 0.000 1.188 142 I CB 1.705 39.712 38.000 0.011 0.000 1.342 142 I HN 0.467 nan 8.210 nan 0.000 0.457 143 L N 6.776 128.142 121.223 0.239 0.000 2.349 143 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 143 L C -0.840 176.286 176.870 0.426 0.000 0.996 143 L CA -0.478 54.569 54.840 0.346 0.000 0.825 143 L CB 1.187 43.418 42.059 0.286 0.000 1.243 143 L HN 0.616 nan 8.230 nan 0.000 0.412 144 H N 6.069 125.323 119.070 0.308 0.000 2.504 144 H HA 0.396 4.952 4.556 -0.000 0.000 0.322 144 H C -1.393 174.026 175.328 0.151 0.000 1.055 144 H CA -0.678 55.505 56.048 0.224 0.000 1.231 144 H CB 1.387 31.298 29.762 0.248 0.000 1.417 144 H HN 0.672 nan 8.280 nan 0.000 0.472 145 R N 3.867 124.243 120.500 -0.206 0.000 2.437 145 R HA 0.621 4.960 4.340 -0.000 0.000 0.310 145 R C -1.733 174.287 176.300 -0.466 0.000 0.955 145 R CA -0.722 55.155 56.100 -0.371 0.000 0.851 145 R CB 1.107 31.297 30.300 -0.183 0.000 1.161 145 R HN 0.640 nan 8.270 nan 0.000 0.446 146 A N 5.019 127.599 122.820 -0.400 0.000 2.371 146 A HA 0.723 5.043 4.320 -0.000 0.000 0.311 146 A C -1.062 176.403 177.584 -0.197 0.000 1.068 146 A CA -0.895 50.989 52.037 -0.254 0.000 0.744 146 A CB 1.109 20.055 19.000 -0.090 0.000 1.239 146 A HN 0.947 nan 8.150 nan 0.000 0.435 147 R N 1.369 121.780 120.500 -0.148 0.000 2.663 147 R HA 0.695 5.035 4.340 -0.000 0.000 0.267 147 R C -0.616 175.636 176.300 -0.081 0.000 1.038 147 R CA -0.957 55.075 56.100 -0.113 0.000 0.886 147 R CB 0.854 31.076 30.300 -0.130 0.000 1.249 147 R HN 0.664 nan 8.270 nan 0.000 0.463 148 R N 0.610 121.077 120.500 -0.055 0.000 3.422 148 R HA -0.257 4.083 4.340 -0.000 0.000 0.267 148 R C 0.729 177.010 176.300 -0.032 0.000 1.074 148 R CA 1.052 57.128 56.100 -0.040 0.000 0.718 148 R CB -1.903 28.368 30.300 -0.048 0.000 1.157 148 R HN 1.282 nan 8.270 nan 0.000 0.440 149 G N 0.452 109.237 108.800 -0.025 0.000 3.206 149 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.217 149 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.217 149 G C 0.340 175.233 174.900 -0.011 0.000 1.350 149 G CA 0.580 45.672 45.100 -0.013 0.000 0.836 149 G HN 0.619 nan 8.290 nan 0.000 0.548 150 N N 0.500 119.190 118.700 -0.017 0.000 2.184 150 N HA 0.224 4.964 4.740 -0.000 0.000 0.234 150 N C 0.174 175.675 175.510 -0.017 0.000 1.282 150 N CA 0.615 53.659 53.050 -0.009 0.000 0.877 150 N CB 0.216 38.703 38.487 -0.000 0.000 1.184 150 N HN 0.708 nan 8.380 nan 0.000 0.510 151 Q N 1.067 120.839 119.800 -0.046 0.000 2.274 151 Q HA 0.524 4.864 4.340 -0.000 0.000 0.256 151 Q C -1.400 174.546 176.000 -0.089 0.000 0.927 151 Q CA -0.477 55.285 55.803 -0.067 0.000 0.939 151 Q CB 1.132 29.784 28.738 -0.144 0.000 1.201 151 Q HN 0.048 nan 8.270 nan 0.000 0.426 152 V N 4.416 124.289 119.914 -0.069 0.000 2.623 152 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 152 V C -1.100 174.924 176.094 -0.117 0.000 1.054 152 V CA -0.884 61.331 62.300 -0.142 0.000 0.882 152 V CB 2.127 33.902 31.823 -0.079 0.000 1.002 152 V HN 0.808 nan 8.190 nan 0.000 0.424 153 D N 3.153 123.443 120.400 -0.184 0.000 2.649 153 D HA 0.603 5.243 4.640 -0.000 0.000 0.249 153 D C -0.983 175.163 176.300 -0.256 0.000 1.112 153 D CA -0.214 53.662 54.000 -0.206 0.000 0.850 153 D CB 2.886 43.602 40.800 -0.139 0.000 1.399 153 D HN 0.277 nan 8.370 nan 0.000 0.503 154 V N 2.612 122.343 119.914 -0.305 0.000 2.487 154 V HA 0.467 4.586 4.120 -0.000 0.000 0.298 154 V C -0.616 175.267 176.094 -0.351 0.000 1.028 154 V CA -0.748 61.434 62.300 -0.198 0.000 0.860 154 V CB 0.971 32.750 31.823 -0.073 0.000 0.991 154 V HN 0.327 nan 8.190 nan 0.000 0.427 155 F N 3.778 123.691 119.950 -0.063 0.000 2.492 155 F HA 0.745 5.272 4.527 -0.000 0.000 0.327 155 F C -0.512 175.225 175.800 -0.104 0.000 1.079 155 F CA -0.790 57.283 58.000 0.121 0.000 0.967 155 F CB 1.647 40.777 39.000 0.217 0.000 1.169 155 F HN 0.344 nan 8.300 nan 0.000 0.472 156 Y N 1.154 121.671 120.300 0.362 0.000 2.386 156 Y HA 0.736 5.286 4.550 -0.000 0.000 0.334 156 Y C -0.225 175.691 175.900 0.026 0.000 1.002 156 Y CA -1.114 57.078 58.100 0.153 0.000 1.068 156 Y CB 1.957 40.441 38.460 0.040 0.000 1.203 156 Y HN 0.784 nan 8.280 nan 0.000 0.443 157 A N 1.505 124.442 122.820 0.194 0.000 2.612 157 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 157 A C -1.689 175.955 177.584 0.100 0.000 1.075 157 A CA -0.524 51.567 52.037 0.089 0.000 0.680 157 A CB 0.873 19.979 19.000 0.177 0.000 1.279 157 A HN 0.952 nan 8.150 nan 0.000 0.411 158 A N 0.941 123.799 122.820 0.064 0.000 2.305 158 A HA 0.790 5.110 4.320 -0.000 0.000 0.322 158 A C -0.084 177.553 177.584 0.088 0.000 1.187 158 A CA -0.579 51.509 52.037 0.084 0.000 0.825 158 A CB 0.591 19.641 19.000 0.084 0.000 1.164 158 A HN 0.743 nan 8.150 nan 0.000 0.498 159 R N 1.961 122.532 120.500 0.118 0.000 2.437 159 R HA 0.417 4.757 4.340 -0.000 0.000 0.310 159 R C -1.212 175.210 176.300 0.203 0.000 0.955 159 R CA -0.406 55.775 56.100 0.135 0.000 0.851 159 R CB 2.098 32.485 30.300 0.146 0.000 1.161 159 R HN 0.762 nan 8.270 nan 0.000 0.446 160 E N 2.620 122.978 120.200 0.262 0.000 2.055 160 E HA 0.172 4.522 4.350 -0.000 0.000 0.274 160 E C -0.979 175.812 176.600 0.319 0.000 0.949 160 E CA -0.550 56.056 56.400 0.344 0.000 0.775 160 E CB 1.253 31.223 29.700 0.450 0.000 1.097 160 E HN 0.330 nan 8.360 nan 0.000 0.404 161 D N 2.413 123.014 120.400 0.335 0.000 2.269 161 D HA 0.333 4.973 4.640 -0.000 0.000 0.244 161 D C -0.454 176.024 176.300 0.297 0.000 0.992 161 D CA -0.539 53.642 54.000 0.302 0.000 0.894 161 D CB 1.491 42.593 40.800 0.503 0.000 1.248 161 D HN 0.113 nan 8.370 nan 0.000 0.468 162 K N 0.962 121.437 120.400 0.126 0.000 2.376 162 K HA 0.483 4.802 4.320 -0.000 0.000 0.257 162 K C -1.079 175.524 176.600 0.004 0.000 0.939 162 K CA -0.779 55.535 56.287 0.045 0.000 0.809 162 K CB 1.867 34.319 32.500 -0.080 0.000 1.121 162 K HN 0.286 nan 8.250 nan 0.000 0.425 163 W N 1.965 123.231 121.300 -0.057 0.000 2.736 163 W HA 0.485 5.144 4.660 -0.000 0.000 0.335 163 W C -0.284 176.196 176.519 -0.064 0.000 1.059 163 W CA -0.588 56.730 57.345 -0.045 0.000 1.226 163 W CB 1.685 31.133 29.460 -0.021 0.000 1.416 163 W HN 0.330 nan 8.180 nan 0.000 0.505 164 K N 1.970 122.455 120.400 0.142 0.000 2.464 164 K HA 0.525 4.845 4.320 -0.000 0.000 0.253 164 K C -0.296 176.335 176.600 0.051 0.000 0.933 164 K CA -0.940 55.383 56.287 0.060 0.000 0.801 164 K CB 1.494 33.993 32.500 -0.003 0.000 1.271 164 K HN 0.472 nan 8.250 nan 0.000 0.430 165 R N 1.484 122.003 120.500 0.031 0.000 2.522 165 R HA 0.140 4.480 4.340 -0.000 0.000 0.284 165 R C 0.312 176.604 176.300 -0.014 0.000 1.032 165 R CA 0.351 56.457 56.100 0.011 0.000 1.049 165 R CB 0.849 31.151 30.300 0.003 0.000 0.956 165 R HN 0.810 nan 8.270 nan 0.000 0.422 166 G N 1.637 110.421 108.800 -0.028 0.000 3.234 166 G HA2 0.136 4.096 3.960 -0.000 0.000 0.159 166 G HA3 0.136 4.096 3.960 -0.000 0.000 0.159 166 G C -0.859 174.013 174.900 -0.047 0.000 1.175 166 G CA -0.501 44.569 45.100 -0.050 0.000 0.900 166 G HN 0.424 nan 8.290 nan 0.000 0.621 167 E N 0.067 120.231 120.200 -0.059 0.000 2.465 167 E HA 0.388 4.738 4.350 -0.000 0.000 0.260 167 E C 1.123 177.704 176.600 -0.032 0.000 0.980 167 E CA 1.502 57.874 56.400 -0.047 0.000 0.927 167 E CB 0.428 30.095 29.700 -0.055 0.000 0.934 167 E HN 1.254 nan 8.360 nan 0.000 0.459 168 G N 2.753 111.541 108.800 -0.021 0.000 2.155 168 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 168 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 168 G C 0.964 175.860 174.900 -0.007 0.000 0.983 168 G CA 0.515 45.610 45.100 -0.008 0.000 0.676 168 G HN 1.430 nan 8.290 nan 0.000 0.528 169 G N -2.408 106.383 108.800 -0.014 0.000 2.155 169 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.257 169 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.257 169 G C 0.458 175.350 174.900 -0.012 0.000 0.983 169 G CA 0.675 45.768 45.100 -0.011 0.000 0.676 169 G HN 1.677 nan 8.290 nan 0.000 0.528 170 V N 1.796 121.695 119.914 -0.026 0.000 2.488 170 V HA 0.291 4.410 4.120 -0.000 0.000 0.277 170 V C 1.301 177.375 176.094 -0.034 0.000 1.046 170 V CA -0.478 61.791 62.300 -0.051 0.000 0.986 170 V CB 1.034 32.789 31.823 -0.114 0.000 0.989 170 V HN 0.380 nan 8.190 nan 0.000 0.475 171 R N 4.729 125.232 120.500 0.004 0.000 2.401 171 R HA 0.371 4.711 4.340 -0.000 0.000 0.299 171 R C -0.383 176.060 176.300 0.238 0.000 1.064 171 R CA -0.083 56.084 56.100 0.112 0.000 1.000 171 R CB 0.556 30.922 30.300 0.109 0.000 0.973 171 R HN 0.638 nan 8.270 nan 0.000 0.438 172 K N 2.038 122.563 120.400 0.209 0.000 2.435 172 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 172 K C -0.855 175.581 176.600 -0.273 0.000 0.954 172 K CA -1.225 55.080 56.287 0.030 0.000 0.820 172 K CB 1.958 34.386 32.500 -0.120 0.000 1.292 172 K HN 0.159 nan 8.250 nan 0.000 0.436 173 L N 2.940 123.623 121.223 -0.899 0.000 2.418 173 L HA 0.017 4.357 4.340 -0.000 0.000 0.274 173 L C 0.587 177.133 176.870 -0.541 0.000 1.135 173 L CA 0.416 54.531 54.840 -1.209 0.000 0.870 173 L CB 0.934 42.248 42.059 -1.241 0.000 1.154 173 L HN 0.628 nan 8.230 nan 0.000 0.462 174 V N 1.484 121.165 119.914 -0.387 0.000 3.621 174 V HA 0.359 4.478 4.120 -0.000 0.000 0.263 174 V C 0.343 176.359 176.094 -0.129 0.000 1.272 174 V CA 0.169 62.352 62.300 -0.195 0.000 1.080 174 V CB -0.331 31.416 31.823 -0.126 0.000 0.816 174 V HN 0.857 nan 8.190 nan 0.000 0.451 175 Q N 0.708 120.420 119.800 -0.146 0.000 2.352 175 Q HA 0.543 4.883 4.340 -0.000 0.000 0.270 175 Q C -1.282 174.696 176.000 -0.037 0.000 1.006 175 Q CA -0.597 55.177 55.803 -0.047 0.000 0.880 175 Q CB 2.663 31.404 28.738 0.006 0.000 1.392 175 Q HN 0.543 nan 8.270 nan 0.000 0.401 176 R N 3.393 123.888 120.500 -0.010 0.000 2.561 176 R HA 0.575 4.915 4.340 -0.000 0.000 0.297 176 R C -2.077 174.242 176.300 0.031 0.000 0.969 176 R CA -0.386 55.706 56.100 -0.013 0.000 0.879 176 R CB 1.215 31.427 30.300 -0.148 0.000 1.178 176 R HN 0.538 nan 8.270 nan 0.000 0.445 177 F N 5.129 125.057 119.950 -0.036 0.000 2.518 177 F HA 0.549 5.076 4.527 -0.000 0.000 0.323 177 F C -1.606 174.207 175.800 0.020 0.000 1.129 177 F CA -0.654 57.340 58.000 -0.012 0.000 0.920 177 F CB 1.704 40.731 39.000 0.045 0.000 1.160 177 F HN 0.179 nan 8.300 nan 0.000 0.440 178 V N 5.158 124.644 119.914 -0.714 0.000 2.531 178 V HA 0.283 4.403 4.120 -0.000 0.000 0.301 178 V C -1.133 174.512 176.094 -0.749 0.000 1.034 178 V CA -0.793 61.185 62.300 -0.538 0.000 0.865 178 V CB 1.748 33.465 31.823 -0.176 0.000 0.995 178 V HN 0.653 nan 8.190 nan 0.000 0.424 179 D N 3.367 123.436 120.400 -0.550 0.000 2.467 179 D HA 0.157 4.796 4.640 -0.000 0.000 0.220 179 D C -0.646 175.622 176.300 -0.054 0.000 1.103 179 D CA -0.354 53.493 54.000 -0.254 0.000 0.886 179 D CB 0.521 41.268 40.800 -0.089 0.000 1.025 179 D HN 0.458 nan 8.370 nan 0.000 0.514 180 Y N 5.247 125.511 120.300 -0.059 0.000 2.544 180 Y HA 0.150 4.700 4.550 -0.000 0.000 0.330 180 Y C -1.146 174.782 175.900 0.046 0.000 1.136 180 Y CA -1.370 56.743 58.100 0.022 0.000 1.417 180 Y CB 1.129 39.627 38.460 0.063 0.000 1.229 180 Y HN 0.362 nan 8.280 nan 0.000 0.532 181 P HA -0.084 nan 4.420 nan 0.000 0.225 181 P C -0.784 176.451 177.300 -0.109 0.000 1.156 181 P CA 1.011 63.967 63.100 -0.240 0.000 0.787 181 P CB 0.397 31.942 31.700 -0.259 0.000 0.802 182 E N 0.088 120.262 120.200 -0.042 0.000 2.134 182 E HA 0.187 4.536 4.350 -0.000 0.000 0.278 182 E C 0.863 177.585 176.600 0.203 0.000 0.959 182 E CA -0.503 55.969 56.400 0.120 0.000 0.783 182 E CB 1.507 31.333 29.700 0.209 0.000 1.095 182 E HN -0.194 nan 8.360 nan 0.000 0.399 183 R N 3.393 123.962 120.500 0.114 0.000 2.062 183 R HA 0.036 4.376 4.340 -0.000 0.000 0.229 183 R C 0.360 176.718 176.300 0.096 0.000 1.128 183 R CA 1.306 57.468 56.100 0.103 0.000 0.960 183 R CB 0.113 30.450 30.300 0.062 0.000 0.855 183 R HN 0.523 nan 8.270 nan 0.000 0.432 184 I N 2.596 123.211 120.570 0.075 0.000 2.307 184 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 184 I C -0.405 175.751 176.117 0.064 0.000 1.021 184 I CA -0.675 60.657 61.300 0.053 0.000 1.224 184 I CB 1.442 39.458 38.000 0.026 0.000 1.376 184 I HN 0.023 nan 8.210 nan 0.000 0.470 185 L N 6.867 128.127 121.223 0.062 0.000 2.416 185 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 185 L C 0.706 177.576 176.870 0.001 0.000 1.161 185 L CA -0.147 54.729 54.840 0.060 0.000 0.845 185 L CB 0.257 42.346 42.059 0.049 0.000 1.119 185 L HN 0.631 nan 8.230 nan 0.000 0.464 186 Q N 2.032 121.818 119.800 -0.022 0.000 2.182 186 Q HA 0.131 4.471 4.340 -0.000 0.000 0.270 186 Q C 0.554 176.467 176.000 -0.145 0.000 0.861 186 Q CA 0.024 55.775 55.803 -0.087 0.000 1.098 186 Q CB 0.750 29.451 28.738 -0.061 0.000 1.188 186 Q HN 0.826 nan 8.270 nan 0.000 0.464 187 T N -3.948 110.534 114.554 -0.120 0.000 3.252 187 T HA 0.193 4.543 4.350 -0.000 0.000 0.286 187 T C 0.629 175.425 174.700 0.160 0.000 1.013 187 T CA -0.249 61.801 62.100 -0.082 0.000 0.914 187 T CB -0.049 68.601 68.868 -0.364 0.000 1.131 187 T HN 0.381 nan 8.240 nan 0.000 0.529 188 H N 0.948 120.022 119.070 0.007 0.000 4.923 188 H HA -0.237 4.319 4.556 -0.000 0.000 0.073 188 H C 0.221 175.573 175.328 0.039 0.000 0.574 188 H CA 2.233 58.294 56.048 0.023 0.000 1.046 188 H CB -1.659 28.116 29.762 0.021 0.000 0.465 188 H HN 0.732 nan 8.280 nan 0.000 0.757 189 N N 0.092 118.915 118.700 0.204 0.000 3.179 189 N HA 0.372 5.112 4.740 -0.000 0.000 0.250 189 N C -0.878 174.746 175.510 0.190 0.000 1.507 189 N CA -0.607 52.520 53.050 0.127 0.000 0.883 189 N CB 0.806 39.342 38.487 0.081 0.000 1.435 189 N HN 0.149 nan 8.380 nan 0.000 0.532 190 L N 0.059 121.321 121.223 0.065 0.000 3.094 190 L HA 0.392 4.731 4.340 -0.000 0.000 0.254 190 L C 0.040 176.862 176.870 -0.080 0.000 1.298 190 L CA -0.288 54.554 54.840 0.003 0.000 1.050 190 L CB -0.023 41.984 42.059 -0.086 0.000 1.420 190 L HN 0.574 nan 8.230 nan 0.000 0.548 191 M N 1.991 121.554 119.600 -0.061 0.000 3.700 191 M HA 0.159 4.639 4.480 -0.000 0.000 0.190 191 M C -0.306 175.892 176.300 -0.170 0.000 1.422 191 M CA 0.174 55.415 55.300 -0.097 0.000 1.646 191 M CB -0.724 31.843 32.600 -0.055 0.000 1.154 191 M HN 0.079 nan 8.290 nan 0.000 0.506 192 V N -2.392 117.371 119.914 -0.251 0.000 2.925 192 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 192 V C -0.868 174.993 176.094 -0.388 0.000 1.104 192 V CA -1.085 61.001 62.300 -0.356 0.000 0.954 192 V CB 2.091 33.669 31.823 -0.408 0.000 1.022 192 V HN 0.157 nan 8.190 nan 0.000 0.427 193 F N 3.830 123.578 119.950 -0.337 0.000 2.405 193 F HA 0.601 5.128 4.527 -0.000 0.000 0.358 193 F C 0.524 176.211 175.800 -0.189 0.000 1.151 193 F CA -0.672 57.111 58.000 -0.362 0.000 1.161 193 F CB 0.339 38.934 39.000 -0.674 0.000 1.245 193 F HN 0.416 nan 8.300 nan 0.000 0.545 194 L N 0.000 121.293 121.223 0.116 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.904 54.840 0.107 0.000 0.813 194 L CB 0.000 42.108 42.059 0.081 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502