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 1jn9_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE EXPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAARK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 K N 0.429 120.829 120.400 0.000 0.000 3.100 3 K HA 0.540 4.859 4.320 -0.001 0.000 0.256 3 K C 0.562 177.162 176.600 -0.000 0.000 1.146 3 K CA -0.060 56.227 56.287 0.000 0.000 1.233 3 K CB 0.584 33.084 32.500 0.000 0.000 1.226 3 K HN 0.474 nan 8.250 nan 0.000 0.442 4 A N 0.641 123.461 122.820 -0.000 0.000 2.531 4 A HA 0.344 4.664 4.320 -0.001 0.000 0.236 4 A C -0.203 177.381 177.584 -0.001 0.000 1.062 4 A CA -0.264 51.773 52.037 -0.001 0.000 0.760 4 A CB 0.507 19.506 19.000 -0.001 0.000 0.995 4 A HN 0.472 nan 8.150 nan 0.000 0.501 5 V N 3.366 123.279 119.914 -0.002 0.000 3.167 5 V HA 0.668 4.787 4.120 -0.001 0.000 0.293 5 V C -1.294 174.798 176.094 -0.004 0.000 1.379 5 V CA -0.549 61.750 62.300 -0.002 0.000 1.019 5 V CB 1.923 33.746 31.823 -0.000 0.000 1.115 5 V HN 1.125 nan 8.190 nan 0.000 0.442 6 I N 4.500 125.068 120.570 -0.004 0.000 2.730 6 I HA 0.956 5.125 4.170 -0.001 0.000 0.298 6 I C -0.643 175.469 176.117 -0.008 0.000 1.089 6 I CA -0.314 60.981 61.300 -0.009 0.000 1.041 6 I CB 2.105 40.098 38.000 -0.012 0.000 1.235 6 I HN 1.045 nan 8.210 nan 0.000 0.423 7 A N 7.561 130.374 122.820 -0.012 0.000 2.475 7 A HA 0.838 5.157 4.320 -0.001 0.000 0.301 7 A C -1.131 176.436 177.584 -0.028 0.000 1.059 7 A CA -0.619 51.412 52.037 -0.009 0.000 0.710 7 A CB 1.507 20.510 19.000 0.004 0.000 1.288 7 A HN 0.789 nan 8.150 nan 0.000 0.408 8 I N -0.420 120.127 120.570 -0.038 0.000 3.042 8 I HA 0.791 4.960 4.170 -0.001 0.000 0.310 8 I C -0.690 175.392 176.117 -0.058 0.000 1.117 8 I CA -0.774 60.467 61.300 -0.098 0.000 1.003 8 I CB 2.493 40.417 38.000 -0.128 0.000 1.228 8 I HN 0.937 nan 8.210 nan 0.000 0.443 9 H N 1.104 120.094 119.070 -0.133 0.000 2.928 9 H HA 0.584 5.139 4.556 -0.001 0.000 0.371 9 H C -1.033 174.129 175.328 -0.276 0.000 1.186 9 H CA -0.898 55.056 56.048 -0.157 0.000 1.134 9 H CB 2.438 32.142 29.762 -0.097 0.000 1.824 9 H HN 0.894 nan 8.280 nan 0.000 0.554 10 G N 0.110 108.845 108.800 -0.109 0.000 3.969 10 G HA2 0.490 4.449 3.960 -0.001 0.000 0.291 10 G HA3 0.490 4.449 3.960 -0.001 0.000 0.291 10 G C 0.222 175.183 174.900 0.103 0.000 1.016 10 G CA -0.213 44.671 45.100 -0.360 0.000 0.819 10 G HN 1.115 nan 8.290 nan 0.000 0.493 11 G N -0.898 108.037 108.800 0.226 0.000 2.906 11 G HA2 0.482 4.441 3.960 -0.001 0.000 0.686 11 G HA3 0.482 4.441 3.960 -0.001 0.000 0.686 11 G C -0.306 174.591 174.900 -0.005 0.000 1.170 11 G CA -0.296 44.856 45.100 0.088 0.000 0.775 11 G HN 1.259 nan 8.290 nan 0.000 0.630 12 A N 0.600 123.378 122.820 -0.071 0.000 2.312 12 A HA 1.198 5.517 4.320 -0.001 0.000 0.328 12 A C 0.924 178.486 177.584 -0.036 0.000 1.158 12 A CA 0.575 52.572 52.037 -0.067 0.000 0.821 12 A CB 1.651 20.586 19.000 -0.108 0.000 1.170 12 A HN 2.824 nan 8.150 nan 0.000 0.490 13 G N -1.183 107.599 108.800 -0.031 0.000 2.336 13 G HA2 0.579 4.538 3.960 -0.001 0.000 0.286 13 G HA3 0.579 4.538 3.960 -0.001 0.000 0.286 13 G C -0.499 174.388 174.900 -0.022 0.000 1.269 13 G CA 0.072 45.158 45.100 -0.022 0.000 0.873 13 G HN 1.765 nan 8.290 nan 0.000 0.494 14 A N 0.536 123.345 122.820 -0.018 0.000 3.056 14 A HA 0.628 4.947 4.320 -0.001 0.000 0.274 14 A C 0.253 177.822 177.584 -0.024 0.000 1.661 14 A CA -0.208 51.818 52.037 -0.018 0.000 1.363 14 A CB -1.156 17.837 19.000 -0.012 0.000 1.139 14 A HN 0.566 nan 8.150 nan 0.000 0.598 15 I N 1.817 122.367 120.570 -0.033 0.000 2.304 15 I HA 0.261 4.430 4.170 -0.001 0.000 0.291 15 I C -0.048 176.047 176.117 -0.037 0.000 1.018 15 I CA 0.024 61.295 61.300 -0.048 0.000 1.260 15 I CB 1.352 39.308 38.000 -0.072 0.000 1.390 15 I HN 0.393 nan 8.210 nan 0.000 0.475 16 S N 5.793 121.474 115.700 -0.031 0.000 2.513 16 S HA 0.477 4.947 4.470 -0.001 0.000 0.299 16 S C 0.832 175.421 174.600 -0.018 0.000 1.087 16 S CA -1.006 57.181 58.200 -0.021 0.000 1.012 16 S CB 2.578 65.769 63.200 -0.014 0.000 1.044 16 S HN 0.501 nan 8.310 nan 0.000 0.485 17 R N 1.649 122.141 120.500 -0.012 0.000 2.091 17 R HA -0.080 4.260 4.340 -0.001 0.000 0.238 17 R C 2.299 178.598 176.300 -0.003 0.000 1.136 17 R CA 1.672 57.769 56.100 -0.006 0.000 0.959 17 R CB -1.266 29.032 30.300 -0.003 0.000 0.856 17 R HN 0.834 nan 8.270 nan 0.000 0.437 18 A N 0.876 123.694 122.820 -0.003 0.000 1.940 18 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 18 A C 1.766 179.350 177.584 0.001 0.000 1.176 18 A CA 1.239 53.276 52.037 -0.000 0.000 0.631 18 A CB -0.296 18.704 19.000 -0.001 0.000 0.814 18 A HN 0.391 nan 8.150 nan 0.000 0.446 19 Q N -1.222 118.577 119.800 -0.002 0.000 2.280 19 Q HA 0.316 4.656 4.340 -0.001 0.000 0.202 19 Q C -0.399 175.602 176.000 0.002 0.000 0.903 19 Q CA 0.005 55.809 55.803 -0.000 0.000 0.948 19 Q CB 0.201 28.937 28.738 -0.003 0.000 1.058 19 Q HN 0.585 nan 8.270 nan 0.000 0.493 20 M N -0.115 119.486 119.600 0.002 0.000 2.593 20 M HA 0.336 4.816 4.480 -0.001 0.000 0.290 20 M C -0.754 175.556 176.300 0.017 0.000 1.244 20 M CA -0.653 54.652 55.300 0.008 0.000 0.857 20 M CB 2.609 35.204 32.600 -0.007 0.000 1.738 20 M HN -0.074 nan 8.290 nan 0.000 0.461 21 S N 0.644 116.361 115.700 0.029 0.000 2.593 21 S HA 0.429 4.898 4.470 -0.001 0.000 0.297 21 S C 0.402 175.024 174.600 0.038 0.000 1.112 21 S CA -0.915 57.303 58.200 0.029 0.000 1.043 21 S CB 1.901 65.119 63.200 0.030 0.000 1.054 21 S HN 0.768 nan 8.310 nan 0.000 0.516 22 L N 1.026 122.268 121.223 0.032 0.000 2.081 22 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 22 L C 2.328 179.225 176.870 0.046 0.000 1.080 22 L CA 1.947 56.808 54.840 0.036 0.000 0.754 22 L CB -0.771 41.304 42.059 0.027 0.000 0.893 22 L HN 0.727 nan 8.230 nan 0.000 0.433 23 Q N -0.540 119.284 119.800 0.041 0.000 2.123 23 Q HA -0.194 4.145 4.340 -0.001 0.000 0.199 23 Q C 2.264 178.299 176.000 0.058 0.000 0.966 23 Q CA 1.674 57.501 55.803 0.039 0.000 0.845 23 Q CB -0.348 28.406 28.738 0.026 0.000 0.907 23 Q HN 0.697 nan 8.270 nan 0.000 0.439 24 Q N 0.617 120.465 119.800 0.079 0.000 2.124 24 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 24 Q C 1.890 178.027 176.000 0.229 0.000 0.977 24 Q CA 1.159 57.048 55.803 0.143 0.000 0.850 24 Q CB 0.069 28.895 28.738 0.148 0.000 0.901 24 Q HN 0.461 nan 8.270 nan 0.000 0.429 25 E N 0.330 120.619 120.200 0.149 0.000 2.072 25 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 25 E C 1.992 178.686 176.600 0.158 0.000 0.985 25 E CA 0.815 57.307 56.400 0.152 0.000 0.801 25 E CB -0.024 29.722 29.700 0.077 0.000 0.750 25 E HN 0.304 nan 8.360 nan 0.000 0.452 26 L N 0.467 121.750 121.223 0.099 0.000 2.046 26 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 26 L C 2.548 179.456 176.870 0.063 0.000 1.077 26 L CA 1.186 56.069 54.840 0.072 0.000 0.747 26 L CB -0.349 41.736 42.059 0.044 0.000 0.896 26 L HN 0.059 nan 8.230 nan 0.000 0.432 27 R N -0.992 119.529 120.500 0.034 0.000 2.083 27 R HA -0.208 4.131 4.340 -0.001 0.000 0.237 27 R C 2.255 178.506 176.300 -0.082 0.000 1.137 27 R CA 1.853 57.915 56.100 -0.063 0.000 0.951 27 R CB -0.509 29.694 30.300 -0.161 0.000 0.851 27 R HN 0.266 nan 8.270 nan 0.000 0.434 28 Y N 0.183 120.484 120.300 0.002 0.000 2.200 28 Y HA -0.165 4.385 4.550 -0.001 0.000 0.290 28 Y C 2.238 178.207 175.900 0.116 0.000 1.137 28 Y CA 0.816 58.946 58.100 0.050 0.000 1.163 28 Y CB -0.054 38.448 38.460 0.070 0.000 0.988 28 Y HN -0.001 nan 8.280 nan 0.000 0.518 29 I N 0.338 121.041 120.570 0.222 0.000 2.179 29 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 29 I C 2.047 178.232 176.117 0.114 0.000 1.088 29 I CA 1.577 62.969 61.300 0.153 0.000 1.357 29 I CB -1.247 36.816 38.000 0.106 0.000 1.051 29 I HN 0.350 nan 8.210 nan 0.000 0.409 30 E N 0.918 121.166 120.200 0.080 0.000 2.077 30 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 30 E C 2.330 178.966 176.600 0.061 0.000 0.989 30 E CA 1.433 57.864 56.400 0.051 0.000 0.800 30 E CB -0.138 29.576 29.700 0.023 0.000 0.746 30 E HN 0.494 nan 8.360 nan 0.000 0.452 31 A N 1.081 123.945 122.820 0.074 0.000 1.898 31 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 31 A C 2.194 179.881 177.584 0.171 0.000 1.181 31 A CA 0.997 53.101 52.037 0.113 0.000 0.620 31 A CB -0.621 18.446 19.000 0.111 0.000 0.819 31 A HN 0.115 nan 8.150 nan 0.000 0.442 32 L N -0.782 120.569 121.223 0.214 0.000 2.012 32 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 32 L C 2.946 179.862 176.870 0.077 0.000 1.073 32 L CA 1.642 56.569 54.840 0.145 0.000 0.748 32 L CB -0.484 41.665 42.059 0.149 0.000 0.891 32 L HN 0.483 nan 8.230 nan 0.000 0.431 33 S N -0.515 115.230 115.700 0.075 0.000 2.359 33 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 33 S C 2.131 176.753 174.600 0.037 0.000 1.035 33 S CA 1.341 59.569 58.200 0.048 0.000 1.018 33 S CB -0.177 63.050 63.200 0.045 0.000 0.876 33 S HN 0.443 nan 8.310 nan 0.000 0.448 34 A N 1.080 123.924 122.820 0.041 0.000 1.933 34 A HA -0.008 4.312 4.320 -0.001 0.000 0.218 34 A C 2.127 179.727 177.584 0.026 0.000 1.175 34 A CA 1.543 53.598 52.037 0.030 0.000 0.628 34 A CB -0.709 18.309 19.000 0.031 0.000 0.814 34 A HN 0.633 nan 8.150 nan 0.000 0.444 35 I N -1.311 119.278 120.570 0.033 0.000 2.233 35 I HA -0.158 4.011 4.170 -0.001 0.000 0.243 35 I C 2.394 178.513 176.117 0.003 0.000 1.093 35 I CA 0.990 62.301 61.300 0.018 0.000 1.380 35 I CB -0.236 37.775 38.000 0.019 0.000 1.067 35 I HN 0.222 nan 8.210 nan 0.000 0.413 36 V N 0.953 120.870 119.914 0.004 0.000 2.343 36 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 36 V C 2.325 178.420 176.094 0.002 0.000 1.051 36 V CA 2.056 64.355 62.300 -0.002 0.000 1.036 36 V CB -0.325 31.499 31.823 0.001 0.000 0.654 36 V HN 0.422 nan 8.190 nan 0.000 0.451 37 E N -0.752 119.453 120.200 0.008 0.000 2.077 37 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 37 E C 2.202 178.805 176.600 0.005 0.000 0.989 37 E CA 1.812 58.217 56.400 0.008 0.000 0.800 37 E CB -0.317 29.390 29.700 0.011 0.000 0.746 37 E HN 0.584 nan 8.360 nan 0.000 0.452 38 T N 0.221 114.779 114.554 0.005 0.000 2.684 38 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 38 T C 1.869 176.569 174.700 -0.000 0.000 1.036 38 T CA 1.356 63.458 62.100 0.004 0.000 1.148 38 T CB -0.617 68.254 68.868 0.005 0.000 0.863 38 T HN 0.397 nan 8.240 nan 0.000 0.436 39 G N 0.527 109.325 108.800 -0.003 0.000 2.421 39 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 39 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 39 G C 1.505 176.403 174.900 -0.004 0.000 1.171 39 G CA 0.705 45.801 45.100 -0.007 0.000 0.775 39 G HN 0.466 nan 8.290 nan 0.000 0.543 40 Q N -0.155 119.644 119.800 -0.002 0.000 2.096 40 Q HA -0.090 4.249 4.340 -0.001 0.000 0.204 40 Q C 2.631 178.632 176.000 0.000 0.000 0.982 40 Q CA 1.351 57.154 55.803 -0.001 0.000 0.850 40 Q CB -0.110 28.629 28.738 0.001 0.000 0.901 40 Q HN 0.411 nan 8.270 nan 0.000 0.422 41 K N -0.148 120.252 120.400 0.001 0.000 2.097 41 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 41 K C 2.047 178.647 176.600 0.001 0.000 1.050 41 K CA 1.045 57.333 56.287 0.001 0.000 0.938 41 K CB 0.010 32.512 32.500 0.002 0.000 0.718 41 K HN 0.236 nan 8.250 nan 0.000 0.442 42 M N 0.579 120.179 119.600 -0.000 0.000 2.132 42 M HA -0.165 4.314 4.480 -0.001 0.000 0.263 42 M C 2.097 178.396 176.300 -0.001 0.000 1.065 42 M CA 1.481 56.780 55.300 -0.001 0.000 1.122 42 M CB -0.290 32.309 32.600 -0.002 0.000 1.365 42 M HN 0.101 nan 8.290 nan 0.000 0.411 43 L N -0.003 121.220 121.223 -0.002 0.000 2.012 43 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 43 L C 2.297 179.166 176.870 -0.001 0.000 1.073 43 L CA 1.558 56.397 54.840 -0.002 0.000 0.748 43 L CB -0.687 41.370 42.059 -0.002 0.000 0.891 43 L HN 0.330 nan 8.230 nan 0.000 0.431 44 E N -0.123 120.077 120.200 -0.000 0.000 2.171 44 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 44 E C 1.999 178.599 176.600 0.001 0.000 0.997 44 E CA 1.184 57.584 56.400 0.001 0.000 0.810 44 E CB -0.176 29.524 29.700 0.001 0.000 0.738 44 E HN 0.518 nan 8.360 nan 0.000 0.467 45 A N -0.130 122.691 122.820 0.000 0.000 2.238 45 A HA 0.248 4.567 4.320 -0.001 0.000 0.208 45 A C 1.675 179.259 177.584 0.000 0.000 1.177 45 A CA 0.807 52.844 52.037 0.001 0.000 0.804 45 A CB -0.230 18.771 19.000 0.001 0.000 0.823 45 A HN 0.339 nan 8.150 nan 0.000 0.482 46 G N -0.706 108.094 108.800 0.000 0.000 2.141 46 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.242 46 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.242 46 G C -0.154 174.746 174.900 -0.000 0.000 0.982 46 G CA 0.157 45.257 45.100 -0.000 0.000 0.662 46 G HN 0.483 nan 8.290 nan 0.000 0.527 47 E N 1.017 121.217 120.200 -0.000 0.000 2.408 47 E HA 0.402 4.751 4.350 -0.001 0.000 0.259 47 E C 1.112 177.711 176.600 -0.001 0.000 1.110 47 E CA 0.515 56.914 56.400 -0.001 0.000 0.929 47 E CB 1.012 30.712 29.700 -0.001 0.000 0.971 47 E HN 0.711 nan 8.360 nan 0.000 0.438 48 S N -0.092 115.608 115.700 -0.001 0.000 2.592 48 S HA 0.326 4.795 4.470 -0.001 0.000 0.271 48 S C 1.140 175.738 174.600 -0.003 0.000 1.326 48 S CA -0.183 58.016 58.200 -0.001 0.000 1.024 48 S CB 1.515 64.714 63.200 -0.000 0.000 0.921 48 S HN 0.549 nan 8.310 nan 0.000 0.527 49 A N 1.845 124.663 122.820 -0.003 0.000 1.917 49 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 49 A C 2.028 179.608 177.584 -0.006 0.000 1.182 49 A CA 1.757 53.791 52.037 -0.005 0.000 0.633 49 A CB -1.061 17.936 19.000 -0.004 0.000 0.819 49 A HN 0.937 nan 8.150 nan 0.000 0.448 50 L N 0.034 121.255 121.223 -0.004 0.000 1.994 50 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 50 L C 1.739 178.607 176.870 -0.003 0.000 1.071 50 L CA 2.576 57.414 54.840 -0.003 0.000 0.745 50 L CB -0.721 41.338 42.059 0.000 0.000 0.892 50 L HN 0.338 nan 8.230 nan 0.000 0.431 51 D N -1.107 119.292 120.400 -0.002 0.000 2.144 51 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 51 D C 2.316 178.613 176.300 -0.005 0.000 0.984 51 D CA 1.398 55.397 54.000 -0.001 0.000 0.834 51 D CB -0.099 40.701 40.800 0.000 0.000 0.955 51 D HN 0.256 nan 8.370 nan 0.000 0.465 52 V N 0.857 120.767 119.914 -0.007 0.000 2.307 52 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 52 V C 2.708 178.792 176.094 -0.017 0.000 1.045 52 V CA 1.643 63.937 62.300 -0.010 0.000 1.024 52 V CB -0.516 31.301 31.823 -0.010 0.000 0.651 52 V HN 0.174 nan 8.190 nan 0.000 0.449 53 V N -2.430 117.472 119.914 -0.019 0.000 2.515 53 V HA -0.191 3.928 4.120 -0.001 0.000 0.250 53 V C 2.209 178.286 176.094 -0.029 0.000 1.058 53 V CA 2.383 64.665 62.300 -0.030 0.000 1.064 53 V CB -1.465 30.341 31.823 -0.029 0.000 0.675 53 V HN 0.516 nan 8.190 nan 0.000 0.461 54 T N 0.755 115.298 114.554 -0.017 0.000 2.708 54 T HA -0.201 4.148 4.350 -0.001 0.000 0.266 54 T C 1.849 176.542 174.700 -0.012 0.000 1.037 54 T CA 2.332 64.425 62.100 -0.012 0.000 1.146 54 T CB -0.303 68.564 68.868 -0.002 0.000 0.865 54 T HN 0.703 nan 8.240 nan 0.000 0.435 55 E N 1.370 121.564 120.200 -0.010 0.000 2.072 55 E HA 0.005 4.354 4.350 -0.001 0.000 0.191 55 E C 2.205 178.796 176.600 -0.014 0.000 0.985 55 E CA 1.292 57.688 56.400 -0.007 0.000 0.801 55 E CB -0.572 29.125 29.700 -0.004 0.000 0.750 55 E HN 0.408 nan 8.360 nan 0.000 0.452 56 A N 0.144 122.949 122.820 -0.025 0.000 1.883 56 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 56 A C 2.501 180.054 177.584 -0.052 0.000 1.186 56 A CA 1.859 53.872 52.037 -0.039 0.000 0.624 56 A CB -0.881 18.086 19.000 -0.055 0.000 0.822 56 A HN 0.215 nan 8.150 nan 0.000 0.444 57 V N -0.167 119.712 119.914 -0.058 0.000 2.548 57 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 57 V C 2.591 178.666 176.094 -0.031 0.000 1.055 57 V CA 1.995 64.254 62.300 -0.068 0.000 1.065 57 V CB -0.798 30.981 31.823 -0.073 0.000 0.681 57 V HN 0.636 nan 8.190 nan 0.000 0.462 58 R N -0.169 120.324 120.500 -0.012 0.000 2.092 58 R HA -0.096 4.243 4.340 -0.001 0.000 0.231 58 R C 2.213 178.524 176.300 0.019 0.000 1.119 58 R CA 1.405 57.510 56.100 0.008 0.000 0.970 58 R CB -0.168 30.139 30.300 0.012 0.000 0.864 58 R HN 0.439 nan 8.270 nan 0.000 0.440 59 L N 0.406 121.637 121.223 0.013 0.000 2.109 59 L HA -0.134 4.206 4.340 -0.001 0.000 0.207 59 L C 2.323 179.228 176.870 0.058 0.000 1.086 59 L CA 0.869 55.727 54.840 0.030 0.000 0.760 59 L CB -0.248 41.824 42.059 0.022 0.000 0.910 59 L HN 0.224 nan 8.230 nan 0.000 0.437 60 L N -0.545 120.700 121.223 0.037 0.000 2.083 60 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 60 L C 2.490 179.428 176.870 0.113 0.000 1.083 60 L CA 1.240 56.126 54.840 0.078 0.000 0.752 60 L CB -0.453 41.561 42.059 -0.075 0.000 0.899 60 L HN 0.265 nan 8.230 nan 0.000 0.433 61 E N -0.433 119.800 120.200 0.055 0.000 2.051 61 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 61 E C 0.849 177.497 176.600 0.080 0.000 0.991 61 E CA 0.651 57.086 56.400 0.057 0.000 0.799 61 E CB 0.092 29.814 29.700 0.038 0.000 0.748 61 E HN 0.379 nan 8.360 nan 0.000 0.449 65 L N -0.975 120.059 121.223 -0.316 0.000 2.191 65 L HA 0.037 4.376 4.340 -0.001 0.000 0.212 65 L C 0.189 176.788 176.870 -0.451 0.000 1.103 65 L CA 1.046 55.551 54.840 -0.557 0.000 0.769 65 L CB -0.390 40.962 42.059 -1.178 0.000 0.908 65 L HN -0.032 nan 8.230 nan 0.000 0.438 66 F N -0.650 119.340 119.950 0.067 0.000 2.480 66 F HA 0.246 4.772 4.527 -0.002 0.000 0.329 66 F C 0.702 176.529 175.800 0.045 0.000 1.091 66 F CA -1.636 56.418 58.000 0.090 0.000 0.972 66 F CB 0.515 39.561 39.000 0.075 0.000 1.150 66 F HN -0.219 nan 8.300 nan 0.000 0.467 67 N N 2.383 121.227 118.700 0.241 0.000 2.819 67 N HA 0.473 5.212 4.740 -0.001 0.000 0.284 67 N C -1.309 174.235 175.510 0.058 0.000 1.196 67 N CA 0.153 53.269 53.050 0.109 0.000 1.114 67 N CB -0.237 38.310 38.487 0.101 0.000 1.437 67 N HN 0.729 nan 8.380 nan 0.000 0.518 68 A N 0.736 123.570 122.820 0.023 0.000 2.565 68 A HA 0.627 4.946 4.320 -0.001 0.000 0.298 68 A C 0.749 178.296 177.584 -0.063 0.000 1.062 68 A CA -0.334 51.681 52.037 -0.037 0.000 0.723 68 A CB 0.480 19.479 19.000 -0.002 0.000 1.282 68 A HN 0.829 nan 8.150 nan 0.000 0.400 69 G N 1.397 110.089 108.800 -0.180 0.000 2.651 69 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.315 69 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.315 69 G C 0.342 175.274 174.900 0.053 0.000 1.258 69 G CA 0.355 45.380 45.100 -0.125 0.000 1.002 69 G HN 1.525 nan 8.290 nan 0.000 0.551 70 I N 3.018 123.720 120.570 0.219 0.000 2.668 70 I HA 0.340 4.510 4.170 -0.001 0.000 0.285 70 I C 1.811 177.958 176.117 0.050 0.000 1.168 70 I CA 2.082 63.483 61.300 0.169 0.000 1.424 70 I CB -0.469 37.583 38.000 0.086 0.000 1.377 70 I HN 2.167 nan 8.210 nan 0.000 0.560 71 G N 4.571 113.370 108.800 -0.001 0.000 2.157 71 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.239 71 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.239 71 G C 0.522 175.384 174.900 -0.063 0.000 0.982 71 G CA -0.004 45.086 45.100 -0.016 0.000 0.650 71 G HN 1.047 nan 8.290 nan 0.000 0.527 72 A N 0.007 122.713 122.820 -0.190 0.000 2.520 72 A HA 0.599 4.918 4.320 -0.001 0.000 0.235 72 A C 1.395 178.881 177.584 -0.164 0.000 1.065 72 A CA 0.545 52.441 52.037 -0.234 0.000 0.764 72 A CB 0.223 18.956 19.000 -0.445 0.000 1.002 72 A HN 1.961 nan 8.150 nan 0.000 0.502 73 V N -0.370 119.527 119.914 -0.028 0.000 3.441 73 V HA 0.611 4.730 4.120 -0.001 0.000 0.300 73 V C -0.021 176.089 176.094 0.028 0.000 1.091 73 V CA -0.419 61.920 62.300 0.065 0.000 1.099 73 V CB 0.018 31.903 31.823 0.103 0.000 1.138 73 V HN 0.549 nan 8.190 nan 0.000 0.471 74 F N 0.359 120.394 119.950 0.142 0.000 2.458 74 F HA 0.609 5.135 4.527 -0.002 0.000 0.330 74 F C 1.073 176.871 175.800 -0.004 0.000 1.082 74 F CA -0.061 57.950 58.000 0.019 0.000 0.995 74 F CB 1.816 40.815 39.000 -0.001 0.000 1.170 74 F HN 0.931 nan 8.300 nan 0.000 0.478 75 T N -1.172 113.470 114.554 0.148 0.000 2.698 75 T HA 0.173 4.522 4.350 -0.001 0.000 0.295 75 T C 1.466 176.214 174.700 0.081 0.000 1.007 75 T CA -0.512 61.639 62.100 0.085 0.000 0.980 75 T CB 0.682 69.578 68.868 0.046 0.000 1.036 75 T HN 0.726 nan 8.240 nan 0.000 0.526 76 R N -0.053 120.473 120.500 0.043 0.000 2.127 76 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 76 R C 0.477 176.789 176.300 0.020 0.000 1.134 76 R CA 1.751 57.864 56.100 0.021 0.000 0.975 76 R CB -0.396 29.912 30.300 0.014 0.000 0.865 76 R HN 0.641 nan 8.270 nan 0.000 0.447 77 D N 0.462 120.883 120.400 0.035 0.000 2.358 77 D HA 0.024 4.664 4.640 -0.001 0.000 0.224 77 D C -0.435 175.898 176.300 0.056 0.000 1.123 77 D CA 0.210 54.231 54.000 0.036 0.000 0.833 77 D CB 0.264 41.085 40.800 0.035 0.000 0.946 77 D HN 0.240 nan 8.370 nan 0.000 0.505 78 E N -0.260 119.989 120.200 0.081 0.000 2.513 78 E HA -0.169 4.180 4.350 -0.001 0.000 0.257 78 E C -0.029 176.685 176.600 0.190 0.000 1.098 78 E CA 0.626 57.118 56.400 0.153 0.000 0.752 78 E CB -2.349 27.409 29.700 0.096 0.000 1.324 78 E HN 0.413 nan 8.360 nan 0.000 0.403 79 T N -2.398 112.204 114.554 0.080 0.000 2.927 79 T HA 0.552 4.901 4.350 -0.001 0.000 0.286 79 T C -0.271 174.268 174.700 -0.269 0.000 1.040 79 T CA -0.951 61.113 62.100 -0.060 0.000 1.010 79 T CB 2.032 70.904 68.868 0.007 0.000 1.177 79 T HN 0.174 nan 8.240 nan 0.000 0.546 80 H N 0.598 119.673 119.070 0.008 0.000 2.505 80 H HA 0.507 5.062 4.556 -0.001 0.000 0.338 80 H C -0.686 174.572 175.328 -0.115 0.000 1.057 80 H CA -0.522 55.461 56.048 -0.109 0.000 1.202 80 H CB 1.429 31.096 29.762 -0.159 0.000 1.466 80 H HN 0.696 nan 8.280 nan 0.000 0.499 81 E N 3.804 123.999 120.200 -0.009 0.000 2.182 81 E HA 0.365 4.714 4.350 -0.001 0.000 0.258 81 E C -0.492 176.055 176.600 -0.088 0.000 0.879 81 E CA -0.466 55.907 56.400 -0.045 0.000 0.754 81 E CB 2.038 31.727 29.700 -0.019 0.000 1.162 81 E HN 0.353 nan 8.360 nan 0.000 0.419 82 L N 2.931 124.073 121.223 -0.134 0.000 2.334 82 L HA 0.575 4.915 4.340 -0.001 0.000 0.276 82 L C -0.321 176.490 176.870 -0.098 0.000 1.014 82 L CA -0.947 53.794 54.840 -0.164 0.000 0.815 82 L CB 1.348 43.232 42.059 -0.291 0.000 1.268 82 L HN 0.415 nan 8.230 nan 0.000 0.428 83 D N 1.583 121.936 120.400 -0.079 0.000 2.601 83 D HA 0.800 5.439 4.640 -0.001 0.000 0.230 83 D C -0.921 175.354 176.300 -0.042 0.000 1.106 83 D CA -0.362 53.609 54.000 -0.049 0.000 0.873 83 D CB 2.816 43.596 40.800 -0.034 0.000 1.515 83 D HN 0.633 nan 8.370 nan 0.000 0.468 84 A N -0.172 122.631 122.820 -0.028 0.000 2.601 84 A HA 0.664 4.983 4.320 -0.001 0.000 0.291 84 A C -1.632 175.944 177.584 -0.012 0.000 1.075 84 A CA -0.651 51.373 52.037 -0.021 0.000 0.671 84 A CB 1.744 20.730 19.000 -0.023 0.000 1.277 84 A HN 0.691 nan 8.150 nan 0.000 0.417 85 C N 0.376 119.670 119.300 -0.010 0.000 3.086 85 C HA 0.877 5.336 4.460 -0.001 0.000 0.311 85 C C -1.477 173.510 174.990 -0.006 0.000 1.260 85 C CA -0.077 58.937 59.018 -0.006 0.000 1.426 85 C CB 1.057 28.794 27.740 -0.005 0.000 1.826 85 C HN 1.869 nan 8.230 nan 0.000 0.474 86 V N 6.577 126.489 119.914 -0.002 0.000 2.808 86 V HA 0.755 4.874 4.120 -0.001 0.000 0.308 86 V C -1.074 175.020 176.094 -0.001 0.000 1.099 86 V CA -0.371 61.928 62.300 -0.003 0.000 0.920 86 V CB 1.910 33.733 31.823 0.000 0.000 1.014 86 V HN 1.047 nan 8.190 nan 0.000 0.425 87 M N 5.188 124.786 119.600 -0.002 0.000 2.327 87 M HA 0.532 5.011 4.480 -0.001 0.000 0.298 87 M C -1.747 174.553 176.300 -0.001 0.000 1.065 87 M CA -0.533 54.767 55.300 -0.001 0.000 0.916 87 M CB 1.824 34.424 32.600 -0.001 0.000 1.630 87 M HN 0.793 nan 8.290 nan 0.000 0.442 88 D N 3.003 123.403 120.400 -0.001 0.000 2.359 88 D HA 0.307 4.947 4.640 -0.001 0.000 0.230 88 D C 0.899 177.199 176.300 -0.001 0.000 1.118 88 D CA 0.042 54.042 54.000 -0.001 0.000 0.844 88 D CB 1.563 42.363 40.800 0.000 0.000 1.059 88 D HN 0.865 nan 8.370 nan 0.000 0.493 89 G N 3.928 112.728 108.800 -0.002 0.000 2.679 89 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.212 89 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.212 89 G C 1.363 176.262 174.900 -0.002 0.000 1.137 89 G CA 0.093 45.192 45.100 -0.002 0.000 0.787 89 G HN 0.461 nan 8.290 nan 0.000 0.534 90 N N 0.991 119.690 118.700 -0.001 0.000 2.148 90 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 90 N C 2.377 177.886 175.510 -0.002 0.000 1.031 90 N CA 2.098 55.147 53.050 -0.001 0.000 0.848 90 N CB -0.303 38.183 38.487 -0.001 0.000 1.005 90 N HN 0.210 nan 8.380 nan 0.000 0.427 91 T N -1.895 112.658 114.554 -0.002 0.000 3.065 91 T HA 0.214 4.563 4.350 -0.001 0.000 0.252 91 T C 1.028 175.726 174.700 -0.003 0.000 1.099 91 T CA 0.130 62.229 62.100 -0.002 0.000 1.063 91 T CB -0.190 68.677 68.868 -0.003 0.000 0.948 91 T HN 0.252 nan 8.240 nan 0.000 0.506 92 L N -0.593 120.629 121.223 -0.003 0.000 4.429 92 L HA -0.201 4.138 4.340 -0.001 0.000 0.422 92 L C 0.095 176.963 176.870 -0.003 0.000 1.149 92 L CA 0.595 55.433 54.840 -0.003 0.000 0.972 92 L CB -1.830 40.227 42.059 -0.003 0.000 2.059 92 L HN 0.396 nan 8.230 nan 0.000 0.870 93 K N 0.534 120.932 120.400 -0.003 0.000 2.126 93 K HA 0.758 5.078 4.320 -0.001 0.000 0.257 93 K C 0.290 176.889 176.600 -0.002 0.000 1.007 93 K CA 0.375 56.660 56.287 -0.004 0.000 0.928 93 K CB 1.596 34.093 32.500 -0.004 0.000 1.013 93 K HN 0.234 nan 8.250 nan 0.000 0.473 94 A N 0.485 123.303 122.820 -0.002 0.000 2.606 94 A HA 0.748 5.067 4.320 -0.001 0.000 0.293 94 A C -1.077 176.508 177.584 0.001 0.000 1.082 94 A CA -0.594 51.443 52.037 -0.000 0.000 0.685 94 A CB 2.052 21.051 19.000 -0.002 0.000 1.284 94 A HN 0.707 nan 8.150 nan 0.000 0.408 95 G N -0.700 108.102 108.800 0.004 0.000 2.638 95 G HA2 0.877 4.836 3.960 -0.001 0.000 0.302 95 G HA3 0.877 4.836 3.960 -0.001 0.000 0.302 95 G C -0.762 174.139 174.900 0.002 0.000 1.365 95 G CA 0.113 45.216 45.100 0.005 0.000 0.987 95 G HN 2.011 nan 8.290 nan 0.000 0.495 96 A N 0.202 123.018 122.820 -0.007 0.000 2.574 96 A HA 0.868 5.188 4.320 -0.001 0.000 0.297 96 A C -0.735 176.839 177.584 -0.016 0.000 1.062 96 A CA -0.316 51.715 52.037 -0.010 0.000 0.686 96 A CB 1.701 20.692 19.000 -0.014 0.000 1.285 96 A HN 2.184 nan 8.150 nan 0.000 0.403 97 V N -1.517 118.390 119.914 -0.012 0.000 2.823 97 V HA 1.017 5.136 4.120 -0.001 0.000 0.312 97 V C -0.094 175.987 176.094 -0.022 0.000 1.072 97 V CA -0.302 61.989 62.300 -0.016 0.000 0.937 97 V CB 1.188 33.011 31.823 0.001 0.000 1.013 97 V HN 2.271 nan 8.190 nan 0.000 0.430 98 A N 2.079 124.884 122.820 -0.025 0.000 2.475 98 A HA 0.891 5.210 4.320 -0.001 0.000 0.301 98 A C 0.691 178.262 177.584 -0.023 0.000 1.059 98 A CA -0.237 51.785 52.037 -0.026 0.000 0.710 98 A CB 1.352 20.338 19.000 -0.024 0.000 1.288 98 A HN 2.776 nan 8.150 nan 0.000 0.408 99 G N 0.157 108.941 108.800 -0.025 0.000 2.221 99 G HA2 0.079 4.038 3.960 -0.001 0.000 0.265 99 G HA3 0.079 4.038 3.960 -0.001 0.000 0.265 99 G C 0.250 175.142 174.900 -0.013 0.000 1.041 99 G CA 0.511 45.600 45.100 -0.018 0.000 0.807 99 G HN 2.192 nan 8.290 nan 0.000 0.502 100 V N -2.831 117.068 119.914 -0.026 0.000 2.481 100 V HA 0.881 5.001 4.120 -0.001 0.000 0.286 100 V C 0.700 176.768 176.094 -0.043 0.000 1.042 100 V CA 0.309 62.605 62.300 -0.007 0.000 0.928 100 V CB 1.752 33.577 31.823 0.005 0.000 0.986 100 V HN 0.365 nan 8.190 nan 0.000 0.462 101 S N 1.533 117.200 115.700 -0.055 0.000 2.632 101 S HA 0.276 4.745 4.470 -0.001 0.000 0.237 101 S C 0.727 175.206 174.600 -0.202 0.000 1.037 101 S CA -0.083 58.018 58.200 -0.166 0.000 1.009 101 S CB -0.061 62.956 63.200 -0.306 0.000 0.974 101 S HN 0.949 nan 8.310 nan 0.000 0.544 102 H N 0.752 119.977 119.070 0.257 0.000 2.567 102 H HA 0.425 4.981 4.556 -0.001 0.000 0.267 102 H C -0.591 174.918 175.328 0.302 0.000 1.148 102 H CA -0.080 56.141 56.048 0.288 0.000 1.031 102 H CB 0.525 30.465 29.762 0.297 0.000 1.691 102 H HN 0.203 nan 8.280 nan 0.000 0.588 103 L N 1.183 122.620 121.223 0.357 0.000 2.325 103 L HA 0.367 4.706 4.340 -0.001 0.000 0.281 103 L C 1.681 178.755 176.870 0.340 0.000 1.004 103 L CA -0.473 54.540 54.840 0.289 0.000 0.823 103 L CB 2.827 44.992 42.059 0.177 0.000 1.236 103 L HN 0.032 nan 8.230 nan 0.000 0.415 104 R N 2.190 122.852 120.500 0.271 0.000 2.091 104 R HA -0.055 4.284 4.340 -0.001 0.000 0.238 104 R C 0.131 176.596 176.300 0.275 0.000 1.136 104 R CA 1.301 57.569 56.100 0.281 0.000 0.959 104 R CB 0.258 30.628 30.300 0.116 0.000 0.856 104 R HN 0.621 nan 8.270 nan 0.000 0.437 105 N N -0.065 118.731 118.700 0.159 0.000 2.682 105 N HA 0.156 4.895 4.740 -0.001 0.000 0.252 105 N C -2.360 173.187 175.510 0.062 0.000 1.081 105 N CA -1.320 51.789 53.050 0.097 0.000 0.844 105 N CB 1.998 40.528 38.487 0.072 0.000 1.167 105 N HN 0.030 nan 8.380 nan 0.000 0.523 106 P HA -0.148 nan 4.420 nan 0.000 0.216 106 P C 1.625 178.933 177.300 0.013 0.000 1.150 106 P CA 0.624 63.729 63.100 0.008 0.000 0.843 106 P CB 0.668 32.344 31.700 -0.040 0.000 0.787 107 V N -0.661 119.257 119.914 0.007 0.000 2.490 107 V HA -0.198 3.921 4.120 -0.001 0.000 0.250 107 V C 2.090 178.197 176.094 0.021 0.000 1.061 107 V CA 1.563 63.867 62.300 0.006 0.000 1.064 107 V CB -0.992 30.828 31.823 -0.006 0.000 0.670 107 V HN 0.017 nan 8.190 nan 0.000 0.461 108 L N -0.189 121.053 121.223 0.031 0.000 2.093 108 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 108 L C 2.751 179.652 176.870 0.052 0.000 1.085 108 L CA 1.430 56.293 54.840 0.038 0.000 0.755 108 L CB -0.848 41.235 42.059 0.040 0.000 0.904 108 L HN 0.421 nan 8.230 nan 0.000 0.435 109 A N 0.176 123.031 122.820 0.060 0.000 1.930 109 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 109 A C 2.544 180.188 177.584 0.100 0.000 1.175 109 A CA 1.584 53.671 52.037 0.084 0.000 0.627 109 A CB -0.557 18.487 19.000 0.075 0.000 0.815 109 A HN 0.384 nan 8.150 nan 0.000 0.443 110 A N -0.030 122.826 122.820 0.061 0.000 1.877 110 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 110 A C 2.186 179.804 177.584 0.058 0.000 1.186 110 A CA 2.052 54.118 52.037 0.048 0.000 0.620 110 A CB -0.455 18.558 19.000 0.021 0.000 0.822 110 A HN 0.494 nan 8.150 nan 0.000 0.443 111 R N -0.911 119.620 120.500 0.052 0.000 2.120 111 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 111 R C 1.778 178.124 176.300 0.078 0.000 1.123 111 R CA 1.266 57.395 56.100 0.049 0.000 0.975 111 R CB -0.587 29.734 30.300 0.035 0.000 0.866 111 R HN 0.375 nan 8.270 nan 0.000 0.446 112 L N -0.358 120.932 121.223 0.111 0.000 2.046 112 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 112 L C 2.129 179.182 176.870 0.305 0.000 1.077 112 L CA 1.372 56.313 54.840 0.168 0.000 0.747 112 L CB -0.547 41.602 42.059 0.150 0.000 0.896 112 L HN 0.060 nan 8.230 nan 0.000 0.432 113 V N -0.757 119.325 119.914 0.281 0.000 2.287 113 V HA -0.375 3.744 4.120 -0.001 0.000 0.248 113 V C 2.532 178.662 176.094 0.060 0.000 1.053 113 V CA 2.199 64.570 62.300 0.118 0.000 1.027 113 V CB -0.574 31.239 31.823 -0.018 0.000 0.646 113 V HN 0.523 nan 8.190 nan 0.000 0.447 114 M N -0.350 119.283 119.600 0.055 0.000 2.117 114 M HA -0.215 4.265 4.480 -0.001 0.000 0.262 114 M C 2.043 178.363 176.300 0.034 0.000 1.065 114 M CA 2.033 57.350 55.300 0.029 0.000 1.114 114 M CB -0.066 32.548 32.600 0.024 0.000 1.361 114 M HN 0.378 nan 8.290 nan 0.000 0.408 115 E N -1.058 119.178 120.200 0.061 0.000 2.364 115 E HA -0.035 4.314 4.350 -0.001 0.000 0.196 115 E C 0.924 177.564 176.600 0.068 0.000 0.990 115 E CA 0.415 56.845 56.400 0.050 0.000 0.886 115 E CB 0.395 30.121 29.700 0.043 0.000 0.866 115 E HN 0.621 nan 8.360 nan 0.000 0.493 116 Q N 0.369 120.249 119.800 0.133 0.000 2.135 116 Q HA 0.145 4.484 4.340 -0.001 0.000 0.231 116 Q C -0.426 175.727 176.000 0.255 0.000 0.817 116 Q CA -0.222 55.676 55.803 0.158 0.000 1.073 116 Q CB 1.361 30.170 28.738 0.118 0.000 1.176 116 Q HN 0.033 nan 8.270 nan 0.000 0.478 117 S N -1.432 114.354 115.700 0.144 0.000 2.638 117 S HA 0.516 4.985 4.470 -0.001 0.000 0.274 117 S C -2.598 171.895 174.600 -0.178 0.000 1.157 117 S CA -1.146 57.051 58.200 -0.005 0.000 0.826 117 S CB 1.459 64.570 63.200 -0.149 0.000 1.139 117 S HN -0.179 nan 8.310 nan 0.000 0.474 118 P HA 0.260 nan 4.420 nan 0.000 0.249 118 P C -0.182 176.844 177.300 -0.456 0.000 1.229 118 P CA 0.520 63.358 63.100 -0.438 0.000 0.788 118 P CB -0.225 31.169 31.700 -0.510 0.000 1.072 119 H N -1.496 117.514 119.070 -0.099 0.000 2.570 119 H HA 0.290 4.845 4.556 -0.001 0.000 0.342 119 H C 1.140 176.410 175.328 -0.097 0.000 1.245 119 H CA -0.648 55.331 56.048 -0.114 0.000 1.318 119 H CB 1.324 30.978 29.762 -0.179 0.000 1.694 119 H HN -0.345 nan 8.280 nan 0.000 0.592 120 V N -0.210 119.742 119.914 0.063 0.000 2.908 120 V HA 0.121 4.240 4.120 -0.001 0.000 0.240 120 V C 0.665 176.751 176.094 -0.013 0.000 1.117 120 V CA 0.661 62.967 62.300 0.009 0.000 1.133 120 V CB 0.416 32.242 31.823 0.005 0.000 0.857 120 V HN 0.550 nan 8.190 nan 0.000 0.478 121 M N 0.601 120.183 119.600 -0.031 0.000 2.327 121 M HA 0.605 5.084 4.480 -0.001 0.000 0.298 121 M C -1.756 174.483 176.300 -0.102 0.000 1.065 121 M CA -0.149 55.118 55.300 -0.056 0.000 0.916 121 M CB 2.099 34.671 32.600 -0.046 0.000 1.630 121 M HN 0.093 nan 8.290 nan 0.000 0.442 122 M N 6.268 125.806 119.600 -0.103 0.000 2.530 122 M HA 0.632 5.111 4.480 -0.001 0.000 0.307 122 M C -0.940 175.316 176.300 -0.073 0.000 1.161 122 M CA -0.881 54.344 55.300 -0.124 0.000 0.903 122 M CB 2.511 35.010 32.600 -0.168 0.000 1.711 122 M HN 0.766 nan 8.290 nan 0.000 0.451 123 I N -1.533 118.997 120.570 -0.066 0.000 2.785 123 I HA 0.982 5.151 4.170 -0.001 0.000 0.302 123 I C 0.481 176.584 176.117 -0.024 0.000 1.069 123 I CA -0.524 60.753 61.300 -0.039 0.000 1.045 123 I CB 1.856 39.835 38.000 -0.035 0.000 1.236 123 I HN 0.840 nan 8.210 nan 0.000 0.429 124 G N 2.982 111.777 108.800 -0.007 0.000 2.582 124 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.288 124 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.288 124 G C 0.679 175.592 174.900 0.022 0.000 1.247 124 G CA 0.907 46.016 45.100 0.015 0.000 0.972 124 G HN 1.063 nan 8.290 nan 0.000 0.557 125 E N 0.520 120.745 120.200 0.041 0.000 2.130 125 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 125 E C 2.681 179.282 176.600 0.003 0.000 0.998 125 E CA 2.096 58.523 56.400 0.045 0.000 0.806 125 E CB -0.895 28.838 29.700 0.056 0.000 0.738 125 E HN 0.737 nan 8.360 nan 0.000 0.459 126 G N 0.655 109.454 108.800 -0.002 0.000 2.421 126 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.216 126 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.216 126 G C 1.660 176.556 174.900 -0.005 0.000 1.171 126 G CA 1.095 46.190 45.100 -0.008 0.000 0.775 126 G HN 0.419 nan 8.290 nan 0.000 0.543 127 A N 0.831 123.639 122.820 -0.021 0.000 1.902 127 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 127 A C 2.170 179.735 177.584 -0.032 0.000 1.181 127 A CA 1.964 54.003 52.037 0.003 0.000 0.623 127 A CB -0.379 18.614 19.000 -0.013 0.000 0.818 127 A HN 0.467 nan 8.150 nan 0.000 0.443 128 E N -0.154 119.947 120.200 -0.165 0.000 2.072 128 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 128 E C 1.857 177.875 176.600 -0.969 0.000 0.985 128 E CA 1.336 57.404 56.400 -0.554 0.000 0.801 128 E CB -0.267 29.187 29.700 -0.410 0.000 0.750 128 E HN 0.759 nan 8.360 nan 0.000 0.452 129 N N -0.011 118.444 118.700 -0.408 0.000 2.188 129 N HA -0.149 4.590 4.740 -0.001 0.000 0.184 129 N C 1.674 177.133 175.510 -0.086 0.000 1.018 129 N CA 0.663 53.611 53.050 -0.169 0.000 0.858 129 N CB -0.141 38.371 38.487 0.041 0.000 0.989 129 N HN 0.071 nan 8.380 nan 0.000 0.426 130 F N 2.072 121.929 119.950 -0.156 0.000 2.069 130 F HA -0.129 4.397 4.527 -0.001 0.000 0.298 130 F C 2.250 178.004 175.800 -0.076 0.000 1.113 130 F CA 1.419 59.375 58.000 -0.073 0.000 1.214 130 F CB -0.607 38.363 39.000 -0.050 0.000 0.978 130 F HN -0.035 nan 8.300 nan 0.000 0.474 131 A N 0.304 122.942 122.820 -0.302 0.000 1.908 131 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 131 A C 2.095 179.581 177.584 -0.163 0.000 1.181 131 A CA 1.813 53.657 52.037 -0.323 0.000 0.627 131 A CB -1.480 17.425 19.000 -0.159 0.000 0.818 131 A HN 0.445 nan 8.150 nan 0.000 0.445 132 F N 0.181 120.082 119.950 -0.081 0.000 2.134 132 F HA -0.062 4.464 4.527 -0.001 0.000 0.299 132 F C 2.820 178.562 175.800 -0.098 0.000 1.097 132 F CA 0.323 58.285 58.000 -0.062 0.000 1.264 132 F CB -1.314 37.672 39.000 -0.024 0.000 1.001 132 F HN 0.265 nan 8.300 nan 0.000 0.479 133 A N -0.185 122.660 122.820 0.041 0.000 2.019 133 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 133 A C 2.111 179.631 177.584 -0.106 0.000 1.164 133 A CA 1.115 53.137 52.037 -0.026 0.000 0.644 133 A CB -0.425 18.556 19.000 -0.031 0.000 0.805 133 A HN 0.106 nan 8.150 nan 0.000 0.449 134 R N -1.215 119.148 120.500 -0.228 0.000 2.310 134 R HA 0.155 4.494 4.340 -0.001 0.000 0.202 134 R C 1.279 177.522 176.300 -0.096 0.000 0.933 134 R CA 0.605 56.575 56.100 -0.216 0.000 1.054 134 R CB -0.732 29.339 30.300 -0.382 0.000 0.985 134 R HN 0.860 nan 8.270 nan 0.000 0.489 135 G N 0.554 109.333 108.800 -0.035 0.000 2.179 135 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.220 135 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.220 135 G C 0.158 175.078 174.900 0.033 0.000 0.990 135 G CA 0.146 45.247 45.100 0.001 0.000 0.646 135 G HN 0.330 nan 8.290 nan 0.000 0.517 136 M N 1.750 121.389 119.600 0.065 0.000 2.233 136 M HA 0.499 4.978 4.480 -0.001 0.000 0.350 136 M C 0.776 177.197 176.300 0.201 0.000 1.176 136 M CA -0.274 55.096 55.300 0.115 0.000 1.150 136 M CB 0.451 33.116 32.600 0.109 0.000 1.530 136 M HN 0.402 nan 8.290 nan 0.000 0.459 137 E N 4.870 125.149 120.200 0.132 0.000 2.242 137 E HA 0.287 4.636 4.350 -0.001 0.000 0.275 137 E C -0.875 175.793 176.600 0.113 0.000 1.002 137 E CA -0.919 55.515 56.400 0.058 0.000 0.841 137 E CB 1.094 30.796 29.700 0.003 0.000 1.109 137 E HN 0.700 nan 8.360 nan 0.000 0.394 138 R N 2.471 122.918 120.500 -0.089 0.000 2.389 138 R HA 0.209 4.548 4.340 -0.001 0.000 0.295 138 R C -0.331 175.993 176.300 0.040 0.000 1.075 138 R CA -0.344 55.750 56.100 -0.011 0.000 1.005 138 R CB 0.660 30.726 30.300 -0.390 0.000 0.987 138 R HN 0.531 nan 8.270 nan 0.000 0.452 139 V N 0.701 120.699 119.914 0.141 0.000 3.019 139 V HA 0.479 4.598 4.120 -0.001 0.000 0.317 139 V C -0.040 176.128 176.094 0.125 0.000 1.094 139 V CA -1.032 61.304 62.300 0.060 0.000 1.000 139 V CB 1.710 33.517 31.823 -0.027 0.000 1.060 139 V HN 0.771 nan 8.190 nan 0.000 0.443 140 S N 1.770 117.494 115.700 0.040 0.000 2.549 140 S HA 0.382 4.852 4.470 -0.001 0.000 0.279 140 S C -1.480 173.136 174.600 0.027 0.000 1.321 140 S CA -0.786 57.465 58.200 0.084 0.000 1.054 140 S CB 0.969 64.183 63.200 0.023 0.000 0.899 140 S HN 0.790 nan 8.310 nan 0.000 0.497 141 P HA -0.053 nan 4.420 nan 0.000 0.228 141 P C 0.669 178.073 177.300 0.173 0.000 1.151 141 P CA 0.864 64.065 63.100 0.168 0.000 0.770 141 P CB 0.052 31.851 31.700 0.164 0.000 0.786 142 E N -0.037 120.208 120.200 0.074 0.000 2.274 142 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 142 E C 1.979 178.552 176.600 -0.045 0.000 0.996 142 E CA 0.751 57.202 56.400 0.085 0.000 0.840 142 E CB -0.660 29.075 29.700 0.058 0.000 0.772 142 E HN 0.422 nan 8.360 nan 0.000 0.491 143 I N -1.444 118.971 120.570 -0.258 0.000 2.423 143 I HA -0.235 3.934 4.170 -0.001 0.000 0.254 143 I C 1.749 177.637 176.117 -0.381 0.000 1.151 143 I CA 1.313 62.399 61.300 -0.357 0.000 1.421 143 I CB -0.506 37.208 38.000 -0.477 0.000 1.079 143 I HN -0.163 nan 8.210 nan 0.000 0.431 144 F N 1.710 121.570 119.950 -0.150 0.000 2.558 144 F HA 0.134 4.660 4.527 -0.001 0.000 0.298 144 F C 1.593 177.175 175.800 -0.363 0.000 1.119 144 F CA -0.074 57.713 58.000 -0.354 0.000 1.451 144 F CB -0.976 37.598 39.000 -0.710 0.000 1.091 144 F HN -0.072 nan 8.300 nan 0.000 0.563 145 S N 0.570 116.295 115.700 0.041 0.000 2.531 145 S HA 0.362 4.831 4.470 -0.001 0.000 0.279 145 S C 0.478 175.204 174.600 0.210 0.000 1.305 145 S CA -0.312 58.050 58.200 0.270 0.000 1.058 145 S CB 0.358 63.851 63.200 0.489 0.000 0.899 145 S HN 0.328 nan 8.310 nan 0.000 0.493 146 T N -1.095 113.636 114.554 0.296 0.000 2.893 146 T HA 0.402 4.751 4.350 -0.001 0.000 0.293 146 T C 1.198 176.072 174.700 0.291 0.000 1.027 146 T CA -0.554 61.675 62.100 0.215 0.000 0.988 146 T CB 1.529 70.481 68.868 0.141 0.000 1.043 146 T HN 0.401 nan 8.240 nan 0.000 0.461 147 S N 2.257 118.066 115.700 0.182 0.000 2.387 147 S HA -0.177 4.292 4.470 -0.001 0.000 0.230 147 S C 1.902 176.627 174.600 0.207 0.000 1.035 147 S CA 1.119 59.426 58.200 0.178 0.000 1.014 147 S CB -0.824 62.435 63.200 0.098 0.000 0.836 147 S HN 0.667 nan 8.310 nan 0.000 0.466 148 L N 2.154 123.479 121.223 0.169 0.000 1.970 148 L HA -0.055 4.284 4.340 -0.001 0.000 0.212 148 L C 2.580 179.569 176.870 0.199 0.000 1.071 148 L CA 1.859 56.788 54.840 0.149 0.000 0.751 148 L CB -0.808 41.317 42.059 0.110 0.000 0.889 148 L HN 0.120 nan 8.230 nan 0.000 0.432 149 R N -1.284 119.387 120.500 0.284 0.000 2.115 149 R HA -0.179 4.161 4.340 -0.001 0.000 0.230 149 R C 2.205 178.771 176.300 0.443 0.000 1.111 149 R CA 1.558 57.879 56.100 0.368 0.000 0.976 149 R CB -1.410 29.124 30.300 0.391 0.000 0.870 149 R HN 0.546 nan 8.270 nan 0.000 0.445 150 Y N 2.234 122.715 120.300 0.301 0.000 2.242 150 Y HA -0.136 4.413 4.550 -0.001 0.000 0.291 150 Y C 2.043 177.885 175.900 -0.095 0.000 1.137 150 Y CA 1.401 59.396 58.100 -0.175 0.000 1.181 150 Y CB 0.154 38.453 38.460 -0.268 0.000 0.989 150 Y HN -0.042 nan 8.280 nan 0.000 0.527 151 E N 0.267 120.511 120.200 0.072 0.000 2.106 151 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 151 E C 2.054 178.621 176.600 -0.056 0.000 0.984 151 E CA 1.387 57.782 56.400 -0.008 0.000 0.806 151 E CB -0.303 29.433 29.700 0.060 0.000 0.750 151 E HN 0.677 nan 8.360 nan 0.000 0.458 152 Q N 0.133 119.936 119.800 0.004 0.000 2.119 152 Q HA -0.121 4.218 4.340 -0.001 0.000 0.201 152 Q C 2.274 178.245 176.000 -0.048 0.000 0.972 152 Q CA 0.801 56.607 55.803 0.006 0.000 0.847 152 Q CB -0.126 28.651 28.738 0.064 0.000 0.903 152 Q HN 0.135 nan 8.270 nan 0.000 0.433 153 L N 0.435 121.591 121.223 -0.112 0.000 2.027 153 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 153 L C 1.882 178.604 176.870 -0.247 0.000 1.074 153 L CA 1.584 56.317 54.840 -0.180 0.000 0.745 153 L CB -0.298 41.585 42.059 -0.294 0.000 0.898 153 L HN 0.169 nan 8.230 nan 0.000 0.433 154 L N -0.365 120.638 121.223 -0.366 0.000 2.131 154 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 154 L C 2.651 179.432 176.870 -0.147 0.000 1.092 154 L CA 1.085 55.756 54.840 -0.283 0.000 0.759 154 L CB -1.025 40.861 42.059 -0.290 0.000 0.903 154 L HN 0.386 nan 8.230 nan 0.000 0.435 155 A N -0.068 122.685 122.820 -0.112 0.000 2.014 155 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 155 A C 2.495 180.049 177.584 -0.051 0.000 1.163 155 A CA 1.380 53.380 52.037 -0.062 0.000 0.652 155 A CB -0.448 18.529 19.000 -0.037 0.000 0.808 155 A HN 0.377 nan 8.150 nan 0.000 0.449 156 A N -0.321 122.465 122.820 -0.057 0.000 1.970 156 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 156 A C 2.224 179.783 177.584 -0.042 0.000 1.170 156 A CA 0.979 52.993 52.037 -0.038 0.000 0.645 156 A CB -0.328 18.655 19.000 -0.028 0.000 0.816 156 A HN 0.485 nan 8.150 nan 0.000 0.447 157 R N 0.223 120.686 120.500 -0.063 0.000 2.075 157 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 157 R C 1.434 177.708 176.300 -0.043 0.000 1.126 157 R CA 1.171 57.237 56.100 -0.056 0.000 0.963 157 R CB -0.338 29.915 30.300 -0.078 0.000 0.858 157 R HN 0.593 nan 8.270 nan 0.000 0.435 158 K N 0.000 120.372 120.400 -0.046 0.000 2.780 158 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 158 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 158 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543