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 3lr6_1_B DATA FIRST_RESID 6 DATA SEQUENCE HTTPWTNPGL AENFMNSFMQ GLSSMPGFTA SQLDNMSTIA QSMVQSIQSL DATA SEQUENCE AAQGRTSPNK LQALNMAFAS SMAEIAASEE GGGSLSTKTS SIASAMSNAF DATA SEQUENCE LQTTGVVNQP FINEITQLVS MFAQAGMND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.252 175.328 -0.126 0.000 0.993 6 H CA 0.000 56.003 56.048 -0.075 0.000 1.023 6 H CB 0.000 29.718 29.762 -0.074 0.000 1.292 7 T N -0.253 114.316 114.554 0.025 0.000 2.744 7 T HA 0.581 4.928 4.350 -0.004 0.000 0.291 7 T C 0.363 174.923 174.700 -0.232 0.000 0.957 7 T CA -0.472 61.564 62.100 -0.105 0.000 1.002 7 T CB 0.587 69.416 68.868 -0.064 0.000 0.919 7 T HN 0.649 nan 8.240 nan 0.000 0.468 8 T N 0.392 114.690 114.554 -0.427 0.000 2.907 8 T HA 0.576 4.923 4.350 -0.004 0.000 0.290 8 T C -2.353 171.916 174.700 -0.719 0.000 1.066 8 T CA -2.215 59.413 62.100 -0.786 0.000 1.012 8 T CB 1.514 69.400 68.868 -1.637 0.000 1.184 8 T HN 0.143 nan 8.240 nan 0.000 0.522 9 P HA 0.037 nan 4.420 nan 0.000 0.223 9 P C 0.453 177.592 177.300 -0.269 0.000 1.144 9 P CA 0.791 63.568 63.100 -0.538 0.000 0.783 9 P CB -0.222 30.930 31.700 -0.912 0.000 0.771 10 W N -2.974 118.202 121.300 -0.207 0.000 3.330 10 W HA 0.366 5.023 4.660 -0.005 0.000 0.348 10 W C 0.928 177.398 176.519 -0.081 0.000 1.205 10 W CA -0.153 57.110 57.345 -0.135 0.000 1.841 10 W CB -1.699 27.685 29.460 -0.128 0.000 1.084 10 W HN -0.328 nan 8.180 nan 0.000 0.665 11 T N 1.600 116.042 114.554 -0.186 0.000 2.777 11 T HA -0.139 4.209 4.350 -0.004 0.000 0.266 11 T C 0.408 175.089 174.700 -0.032 0.000 1.040 11 T CA 1.726 63.759 62.100 -0.112 0.000 1.141 11 T CB -0.435 68.337 68.868 -0.159 0.000 0.868 11 T HN 0.430 nan 8.240 nan 0.000 0.444 12 N N -0.904 117.777 118.700 -0.032 0.000 2.927 12 N HA 0.283 5.020 4.740 -0.004 0.000 0.248 12 N C -2.937 172.570 175.510 -0.006 0.000 1.443 12 N CA -1.761 51.283 53.050 -0.009 0.000 0.870 12 N CB 0.722 39.200 38.487 -0.016 0.000 1.444 12 N HN -0.278 nan 8.380 nan 0.000 0.519 13 P HA 0.006 nan 4.420 nan 0.000 0.218 13 P C 1.294 178.589 177.300 -0.009 0.000 1.149 13 P CA 1.840 64.940 63.100 0.000 0.000 0.817 13 P CB -0.182 31.520 31.700 0.002 0.000 0.785 14 G N 0.596 109.389 108.800 -0.012 0.000 2.421 14 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.216 14 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.216 14 G C 1.638 176.528 174.900 -0.016 0.000 1.171 14 G CA 0.546 45.637 45.100 -0.014 0.000 0.775 14 G HN 0.216 nan 8.290 nan 0.000 0.543 15 L N 0.803 122.011 121.223 -0.025 0.000 2.042 15 L HA -0.110 4.227 4.340 -0.004 0.000 0.210 15 L C 3.438 180.293 176.870 -0.025 0.000 1.076 15 L CA 1.041 55.861 54.840 -0.033 0.000 0.749 15 L CB -0.490 41.526 42.059 -0.073 0.000 0.893 15 L HN 0.314 nan 8.230 nan 0.000 0.432 16 A N 0.205 123.007 122.820 -0.030 0.000 1.883 16 A HA -0.249 4.068 4.320 -0.004 0.000 0.217 16 A C 2.169 179.743 177.584 -0.018 0.000 1.186 16 A CA 2.033 54.058 52.037 -0.020 0.000 0.624 16 A CB -0.458 18.541 19.000 -0.002 0.000 0.822 16 A HN 0.482 nan 8.150 nan 0.000 0.444 17 E N -0.322 119.861 120.200 -0.028 0.000 2.112 17 E HA -0.115 4.232 4.350 -0.004 0.000 0.190 17 E C 1.832 178.402 176.600 -0.050 0.000 0.979 17 E CA 0.858 57.227 56.400 -0.051 0.000 0.814 17 E CB -0.149 29.529 29.700 -0.035 0.000 0.762 17 E HN 0.520 nan 8.360 nan 0.000 0.460 18 N N 0.632 119.321 118.700 -0.019 0.000 2.120 18 N HA -0.170 4.567 4.740 -0.004 0.000 0.188 18 N C 1.563 177.064 175.510 -0.014 0.000 1.024 18 N CA 0.839 53.879 53.050 -0.015 0.000 0.852 18 N CB -0.381 38.105 38.487 -0.001 0.000 1.003 18 N HN 0.116 nan 8.380 nan 0.000 0.424 19 F N 1.675 121.533 119.950 -0.154 0.000 2.069 19 F HA -0.128 4.397 4.527 -0.004 0.000 0.298 19 F C 2.308 177.982 175.800 -0.208 0.000 1.113 19 F CA 1.450 59.332 58.000 -0.196 0.000 1.214 19 F CB -0.255 38.586 39.000 -0.266 0.000 0.978 19 F HN -0.064 nan 8.300 nan 0.000 0.474 20 M N 0.089 119.519 119.600 -0.284 0.000 2.117 20 M HA -0.243 4.234 4.480 -0.004 0.000 0.262 20 M C 1.858 178.022 176.300 -0.225 0.000 1.065 20 M CA 1.662 56.602 55.300 -0.600 0.000 1.114 20 M CB -0.739 31.380 32.600 -0.802 0.000 1.361 20 M HN 0.145 nan 8.290 nan 0.000 0.408 21 N N 0.348 118.962 118.700 -0.144 0.000 2.166 21 N HA -0.094 4.643 4.740 -0.004 0.000 0.186 21 N C 1.807 177.276 175.510 -0.069 0.000 1.019 21 N CA 1.501 54.509 53.050 -0.070 0.000 0.856 21 N CB -0.414 38.041 38.487 -0.054 0.000 0.993 21 N HN 0.255 nan 8.380 nan 0.000 0.426 22 S N 0.616 116.250 115.700 -0.110 0.000 2.368 22 S HA -0.056 4.411 4.470 -0.004 0.000 0.224 22 S C 1.677 176.198 174.600 -0.130 0.000 1.029 22 S CA 0.394 58.522 58.200 -0.119 0.000 0.988 22 S CB -0.390 62.728 63.200 -0.137 0.000 0.838 22 S HN 0.373 nan 8.310 nan 0.000 0.462 23 F N 2.417 122.179 119.950 -0.314 0.000 2.065 23 F HA -0.223 4.301 4.527 -0.005 0.000 0.298 23 F C 2.143 177.893 175.800 -0.082 0.000 1.112 23 F CA 1.526 59.401 58.000 -0.208 0.000 1.212 23 F CB -0.296 38.633 39.000 -0.118 0.000 0.975 23 F HN 0.081 nan 8.300 nan 0.000 0.476 24 M N 0.640 120.246 119.600 0.010 0.000 2.126 24 M HA -0.255 4.222 4.480 -0.004 0.000 0.259 24 M C 2.233 178.433 176.300 -0.167 0.000 1.073 24 M CA 1.849 57.105 55.300 -0.072 0.000 1.103 24 M CB -1.687 30.952 32.600 0.065 0.000 1.284 24 M HN 0.301 nan 8.290 nan 0.000 0.420 25 Q N -0.623 119.115 119.800 -0.105 0.000 2.197 25 Q HA -0.185 4.152 4.340 -0.004 0.000 0.211 25 Q C 2.017 177.940 176.000 -0.128 0.000 0.993 25 Q CA 1.669 57.415 55.803 -0.095 0.000 0.883 25 Q CB -0.768 27.930 28.738 -0.068 0.000 0.916 25 Q HN 0.717 nan 8.270 nan 0.000 0.418 26 G N 1.198 109.891 108.800 -0.179 0.000 2.454 26 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.214 26 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.214 26 G C 1.345 176.106 174.900 -0.232 0.000 1.217 26 G CA 0.532 45.522 45.100 -0.184 0.000 0.799 26 G HN 0.260 nan 8.290 nan 0.000 0.538 27 L N 1.840 122.808 121.223 -0.425 0.000 2.189 27 L HA -0.102 4.236 4.340 -0.004 0.000 0.214 27 L C 2.970 179.695 176.870 -0.243 0.000 1.097 27 L CA 2.232 56.815 54.840 -0.430 0.000 0.764 27 L CB -0.318 41.230 42.059 -0.851 0.000 0.900 27 L HN 0.353 nan 8.230 nan 0.000 0.436 28 S N -1.970 113.606 115.700 -0.207 0.000 2.507 28 S HA -0.101 4.366 4.470 -0.004 0.000 0.235 28 S C 1.599 176.164 174.600 -0.059 0.000 0.988 28 S CA 0.817 58.949 58.200 -0.114 0.000 0.944 28 S CB -0.631 62.514 63.200 -0.092 0.000 0.762 28 S HN 0.636 nan 8.310 nan 0.000 0.526 29 S N -0.302 115.360 115.700 -0.063 0.000 2.651 29 S HA 0.541 5.009 4.470 -0.004 0.000 0.246 29 S C -0.066 174.527 174.600 -0.011 0.000 1.039 29 S CA -0.837 57.345 58.200 -0.030 0.000 1.013 29 S CB -0.329 62.850 63.200 -0.035 0.000 0.861 29 S HN 0.457 nan 8.310 nan 0.000 0.485 30 M N 2.356 121.961 119.600 0.009 0.000 2.716 30 M HA 0.605 5.082 4.480 -0.004 0.000 0.307 30 M C -2.566 173.792 176.300 0.097 0.000 1.223 30 M CA -2.196 53.132 55.300 0.046 0.000 0.871 30 M CB 2.053 34.685 32.600 0.053 0.000 1.739 30 M HN 0.041 nan 8.290 nan 0.000 0.475 31 P HA 0.394 nan 4.420 nan 0.000 0.278 31 P C 0.291 177.580 177.300 -0.018 0.000 1.266 31 P CA 0.032 63.152 63.100 0.034 0.000 0.807 31 P CB 1.018 32.715 31.700 -0.005 0.000 1.094 32 G N -0.997 107.722 108.800 -0.134 0.000 2.218 32 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.216 32 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.216 32 G C -0.368 174.151 174.900 -0.634 0.000 0.994 32 G CA -0.476 44.369 45.100 -0.425 0.000 0.637 32 G HN 0.408 nan 8.290 nan 0.000 0.505 33 F N 1.943 121.892 119.950 -0.002 0.000 2.532 33 F HA 0.644 5.172 4.527 0.001 0.000 0.321 33 F C 0.982 176.783 175.800 0.001 0.000 1.089 33 F CA -0.177 57.824 58.000 0.002 0.000 0.926 33 F CB 1.820 40.821 39.000 0.002 0.000 1.168 33 F HN 0.181 nan 8.300 nan 0.000 0.459 34 T N -1.025 113.639 114.554 0.183 0.000 2.828 34 T HA 0.454 4.801 4.350 -0.004 0.000 0.290 34 T C 1.157 175.922 174.700 0.109 0.000 1.019 34 T CA -0.190 61.975 62.100 0.108 0.000 1.031 34 T CB 1.408 70.321 68.868 0.075 0.000 1.001 34 T HN 0.722 nan 8.240 nan 0.000 0.531 35 A N 1.226 124.086 122.820 0.067 0.000 1.933 35 A HA -0.031 4.286 4.320 -0.004 0.000 0.218 35 A C 2.575 180.184 177.584 0.041 0.000 1.175 35 A CA 1.831 53.897 52.037 0.047 0.000 0.628 35 A CB -1.326 17.692 19.000 0.031 0.000 0.814 35 A HN 1.126 nan 8.150 nan 0.000 0.444 36 S N -0.851 114.876 115.700 0.044 0.000 2.489 36 S HA -0.107 4.360 4.470 -0.004 0.000 0.228 36 S C 1.800 176.426 174.600 0.045 0.000 0.995 36 S CA 0.951 59.174 58.200 0.037 0.000 0.934 36 S CB -0.305 62.915 63.200 0.032 0.000 0.771 36 S HN 0.684 nan 8.310 nan 0.000 0.522 37 Q N 0.915 120.758 119.800 0.071 0.000 2.083 37 Q HA 0.147 4.485 4.340 -0.004 0.000 0.198 37 Q C 2.174 178.184 176.000 0.016 0.000 0.969 37 Q CA 1.288 57.141 55.803 0.083 0.000 0.838 37 Q CB -0.422 28.436 28.738 0.200 0.000 0.900 37 Q HN 0.522 nan 8.270 nan 0.000 0.436 38 L N 0.654 121.878 121.223 0.002 0.000 2.046 38 L HA -0.209 4.129 4.340 -0.004 0.000 0.208 38 L C 2.126 178.984 176.870 -0.020 0.000 1.077 38 L CA 1.114 55.921 54.840 -0.055 0.000 0.747 38 L CB -0.383 41.654 42.059 -0.037 0.000 0.896 38 L HN 0.231 nan 8.230 nan 0.000 0.432 39 D N -0.062 120.340 120.400 0.003 0.000 2.144 39 D HA -0.163 4.475 4.640 -0.004 0.000 0.200 39 D C 1.934 178.244 176.300 0.016 0.000 0.978 39 D CA 0.942 54.948 54.000 0.010 0.000 0.833 39 D CB 0.022 40.830 40.800 0.014 0.000 0.961 39 D HN 0.154 nan 8.370 nan 0.000 0.470 40 N N -0.206 118.504 118.700 0.016 0.000 2.084 40 N HA -0.123 4.614 4.740 -0.004 0.000 0.190 40 N C 1.953 177.476 175.510 0.022 0.000 1.030 40 N CA 0.855 53.916 53.050 0.019 0.000 0.849 40 N CB -0.349 38.150 38.487 0.020 0.000 1.012 40 N HN 0.340 nan 8.380 nan 0.000 0.423 41 M N 0.029 119.635 119.600 0.011 0.000 2.080 41 M HA -0.149 4.328 4.480 -0.004 0.000 0.260 41 M C 2.338 178.687 176.300 0.082 0.000 1.068 41 M CA 1.299 56.617 55.300 0.029 0.000 1.109 41 M CB -0.352 32.243 32.600 -0.008 0.000 1.342 41 M HN 0.082 nan 8.290 nan 0.000 0.405 42 S N -0.444 115.290 115.700 0.056 0.000 2.368 42 S HA -0.149 4.319 4.470 -0.004 0.000 0.225 42 S C 1.849 176.488 174.600 0.064 0.000 1.030 42 S CA 1.958 60.196 58.200 0.064 0.000 0.999 42 S CB -0.296 62.922 63.200 0.031 0.000 0.844 42 S HN 0.466 nan 8.310 nan 0.000 0.459 43 T N 2.354 116.936 114.554 0.048 0.000 2.684 43 T HA -0.030 4.317 4.350 -0.004 0.000 0.267 43 T C 1.703 176.437 174.700 0.057 0.000 1.036 43 T CA 1.664 63.790 62.100 0.042 0.000 1.148 43 T CB -0.359 68.527 68.868 0.030 0.000 0.863 43 T HN 0.400 nan 8.240 nan 0.000 0.436 44 I N 1.024 121.636 120.570 0.070 0.000 2.286 44 I HA -0.119 4.048 4.170 -0.004 0.000 0.245 44 I C 2.917 179.121 176.117 0.144 0.000 1.104 44 I CA 0.910 62.263 61.300 0.088 0.000 1.397 44 I CB -0.488 37.554 38.000 0.070 0.000 1.072 44 I HN 0.184 nan 8.210 nan 0.000 0.417 45 A N 1.162 124.102 122.820 0.200 0.000 1.908 45 A HA -0.303 4.015 4.320 -0.004 0.000 0.218 45 A C 2.290 179.932 177.584 0.096 0.000 1.181 45 A CA 2.231 54.411 52.037 0.239 0.000 0.627 45 A CB -0.839 18.347 19.000 0.310 0.000 0.818 45 A HN 0.661 nan 8.150 nan 0.000 0.445 46 Q N -1.235 118.607 119.800 0.071 0.000 2.230 46 Q HA -0.056 4.282 4.340 -0.004 0.000 0.202 46 Q C 2.011 178.031 176.000 0.033 0.000 0.963 46 Q CA 1.727 57.551 55.803 0.037 0.000 0.866 46 Q CB -0.445 28.310 28.738 0.029 0.000 0.931 46 Q HN 0.453 nan 8.270 nan 0.000 0.452 47 S N 0.146 115.873 115.700 0.046 0.000 2.368 47 S HA -0.079 4.388 4.470 -0.004 0.000 0.225 47 S C 1.909 176.534 174.600 0.042 0.000 1.030 47 S CA 1.382 59.606 58.200 0.041 0.000 0.999 47 S CB -0.156 63.071 63.200 0.046 0.000 0.844 47 S HN 0.510 nan 8.310 nan 0.000 0.459 48 M N 0.268 119.904 119.600 0.060 0.000 2.288 48 M HA 0.008 4.485 4.480 -0.004 0.000 0.266 48 M C 2.060 178.370 176.300 0.017 0.000 1.072 48 M CA 0.681 56.013 55.300 0.052 0.000 1.132 48 M CB -0.275 32.382 32.600 0.095 0.000 1.386 48 M HN 0.182 nan 8.290 nan 0.000 0.432 49 V N 0.800 120.713 119.914 -0.002 0.000 2.287 49 V HA -0.314 3.803 4.120 -0.004 0.000 0.248 49 V C 2.230 178.322 176.094 -0.003 0.000 1.053 49 V CA 1.945 64.234 62.300 -0.018 0.000 1.027 49 V CB -0.782 31.026 31.823 -0.025 0.000 0.646 49 V HN 0.533 nan 8.190 nan 0.000 0.447 50 Q N 0.194 119.997 119.800 0.006 0.000 2.124 50 Q HA -0.186 4.152 4.340 -0.004 0.000 0.202 50 Q C 2.475 178.480 176.000 0.009 0.000 0.977 50 Q CA 1.999 57.806 55.803 0.007 0.000 0.850 50 Q CB -0.319 28.425 28.738 0.011 0.000 0.901 50 Q HN 0.831 nan 8.270 nan 0.000 0.429 51 S N 0.465 116.173 115.700 0.014 0.000 2.383 51 S HA -0.119 4.349 4.470 -0.004 0.000 0.227 51 S C 1.945 176.552 174.600 0.012 0.000 1.026 51 S CA 0.790 58.999 58.200 0.015 0.000 0.981 51 S CB -0.447 62.766 63.200 0.021 0.000 0.818 51 S HN 0.289 nan 8.310 nan 0.000 0.472 52 I N 1.866 122.442 120.570 0.009 0.000 2.252 52 I HA -0.198 3.969 4.170 -0.004 0.000 0.245 52 I C 3.029 179.149 176.117 0.004 0.000 1.102 52 I CA 1.420 62.724 61.300 0.007 0.000 1.385 52 I CB -0.488 37.513 38.000 0.002 0.000 1.064 52 I HN 0.356 nan 8.210 nan 0.000 0.414 53 Q N -0.085 119.716 119.800 0.002 0.000 2.096 53 Q HA -0.226 4.111 4.340 -0.004 0.000 0.204 53 Q C 2.435 178.437 176.000 0.003 0.000 0.982 53 Q CA 2.024 57.827 55.803 0.001 0.000 0.850 53 Q CB -0.245 28.493 28.738 -0.000 0.000 0.901 53 Q HN 0.394 nan 8.270 nan 0.000 0.422 54 S N 0.232 115.935 115.700 0.005 0.000 2.368 54 S HA -0.088 4.379 4.470 -0.004 0.000 0.225 54 S C 1.864 176.467 174.600 0.006 0.000 1.030 54 S CA 0.802 59.005 58.200 0.005 0.000 0.999 54 S CB -0.112 63.092 63.200 0.006 0.000 0.844 54 S HN 0.273 nan 8.310 nan 0.000 0.459 55 L N 0.934 122.162 121.223 0.007 0.000 2.056 55 L HA -0.015 4.322 4.340 -0.004 0.000 0.207 55 L C 2.927 179.801 176.870 0.007 0.000 1.078 55 L CA 1.165 56.009 54.840 0.007 0.000 0.749 55 L CB -0.656 41.409 42.059 0.010 0.000 0.901 55 L HN 0.390 nan 8.230 nan 0.000 0.433 56 A N 0.096 122.920 122.820 0.006 0.000 1.933 56 A HA -0.178 4.139 4.320 -0.004 0.000 0.218 56 A C 2.533 180.119 177.584 0.004 0.000 1.175 56 A CA 1.624 53.664 52.037 0.005 0.000 0.628 56 A CB -0.709 18.293 19.000 0.003 0.000 0.814 56 A HN 0.397 nan 8.150 nan 0.000 0.444 57 A N -0.725 122.097 122.820 0.003 0.000 1.986 57 A HA -0.227 4.091 4.320 -0.004 0.000 0.220 57 A C 1.979 179.565 177.584 0.003 0.000 1.171 57 A CA 1.699 53.738 52.037 0.002 0.000 0.640 57 A CB -0.444 18.557 19.000 0.002 0.000 0.811 57 A HN 0.684 nan 8.150 nan 0.000 0.451 58 Q N -1.713 118.089 119.800 0.003 0.000 2.319 58 Q HA 0.292 4.629 4.340 -0.004 0.000 0.202 58 Q C 0.903 176.906 176.000 0.004 0.000 0.896 58 Q CA 0.220 56.025 55.803 0.004 0.000 0.942 58 Q CB 0.272 29.013 28.738 0.004 0.000 1.083 58 Q HN 0.836 nan 8.270 nan 0.000 0.510 59 G N 2.054 110.856 108.800 0.004 0.000 2.249 59 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.273 59 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.273 59 G C 0.499 175.402 174.900 0.006 0.000 1.036 59 G CA 0.320 45.423 45.100 0.005 0.000 0.824 59 G HN 0.335 nan 8.290 nan 0.000 0.504 60 R N -0.133 120.371 120.500 0.007 0.000 2.393 60 R HA 0.175 4.512 4.340 -0.004 0.000 0.244 60 R C 1.487 177.793 176.300 0.010 0.000 0.920 60 R CA 0.692 56.797 56.100 0.008 0.000 1.076 60 R CB 0.328 30.632 30.300 0.007 0.000 1.119 60 R HN 0.575 nan 8.270 nan 0.000 0.524 61 T N -1.277 113.284 114.554 0.012 0.000 2.902 61 T HA 0.519 4.866 4.350 -0.004 0.000 0.280 61 T C 0.241 174.953 174.700 0.020 0.000 0.992 61 T CA -0.563 61.548 62.100 0.017 0.000 1.015 61 T CB 1.895 70.775 68.868 0.019 0.000 1.044 61 T HN 0.086 nan 8.240 nan 0.000 0.520 62 S N 0.172 115.889 115.700 0.029 0.000 2.588 62 S HA 0.516 4.983 4.470 -0.004 0.000 0.269 62 S C -2.702 171.934 174.600 0.059 0.000 1.157 62 S CA -1.252 56.969 58.200 0.035 0.000 0.824 62 S CB 1.296 64.512 63.200 0.026 0.000 1.126 62 S HN 0.401 nan 8.310 nan 0.000 0.464 63 P HA -0.062 nan 4.420 nan 0.000 0.216 63 P C 1.054 178.426 177.300 0.120 0.000 1.150 63 P CA 1.256 64.450 63.100 0.156 0.000 0.837 63 P CB -0.077 31.724 31.700 0.169 0.000 0.786 64 N N -0.401 118.326 118.700 0.044 0.000 2.120 64 N HA -0.132 4.605 4.740 -0.004 0.000 0.188 64 N C 1.523 177.014 175.510 -0.032 0.000 1.024 64 N CA 1.273 54.314 53.050 -0.015 0.000 0.852 64 N CB -0.462 38.021 38.487 -0.008 0.000 1.003 64 N HN 0.246 nan 8.380 nan 0.000 0.424 65 K N 0.491 120.891 120.400 -0.001 0.000 2.062 65 K HA 0.075 4.393 4.320 -0.004 0.000 0.205 65 K C 2.088 178.689 176.600 0.001 0.000 1.051 65 K CA 0.541 56.827 56.287 -0.003 0.000 0.941 65 K CB -0.092 32.413 32.500 0.009 0.000 0.719 65 K HN 0.104 nan 8.250 nan 0.000 0.440 66 L N 0.890 122.133 121.223 0.033 0.000 2.141 66 L HA -0.189 4.149 4.340 -0.004 0.000 0.209 66 L C 2.730 179.615 176.870 0.026 0.000 1.094 66 L CA 1.133 56.011 54.840 0.065 0.000 0.763 66 L CB -0.315 41.821 42.059 0.127 0.000 0.908 66 L HN 0.291 nan 8.230 nan 0.000 0.437 67 Q N 0.070 119.807 119.800 -0.104 0.000 2.119 67 Q HA -0.208 4.129 4.340 -0.004 0.000 0.201 67 Q C 2.297 178.095 176.000 -0.336 0.000 0.972 67 Q CA 1.633 57.113 55.803 -0.539 0.000 0.847 67 Q CB -0.016 28.184 28.738 -0.896 0.000 0.903 67 Q HN 0.523 nan 8.270 nan 0.000 0.433 68 A N 0.512 123.229 122.820 -0.171 0.000 1.898 68 A HA -0.129 4.188 4.320 -0.004 0.000 0.216 68 A C 1.998 179.567 177.584 -0.025 0.000 1.181 68 A CA 1.007 52.991 52.037 -0.087 0.000 0.620 68 A CB -0.595 18.373 19.000 -0.053 0.000 0.819 68 A HN 0.428 nan 8.150 nan 0.000 0.442 69 L N -0.513 120.708 121.223 -0.004 0.000 2.093 69 L HA -0.177 4.160 4.340 -0.004 0.000 0.208 69 L C 2.484 179.417 176.870 0.105 0.000 1.085 69 L CA 1.454 56.322 54.840 0.047 0.000 0.755 69 L CB -0.537 41.548 42.059 0.042 0.000 0.904 69 L HN 0.451 nan 8.230 nan 0.000 0.435 70 N N 0.146 118.895 118.700 0.081 0.000 2.120 70 N HA -0.242 4.496 4.740 -0.004 0.000 0.188 70 N C 1.780 177.462 175.510 0.287 0.000 1.024 70 N CA 1.395 54.549 53.050 0.173 0.000 0.852 70 N CB -0.065 38.455 38.487 0.054 0.000 1.003 70 N HN 0.078 nan 8.380 nan 0.000 0.424 71 M N 0.310 120.000 119.600 0.151 0.000 2.175 71 M HA 0.121 4.599 4.480 -0.004 0.000 0.264 71 M C 1.808 178.187 176.300 0.132 0.000 1.063 71 M CA 1.217 56.619 55.300 0.169 0.000 1.119 71 M CB -0.768 31.870 32.600 0.064 0.000 1.377 71 M HN 0.206 nan 8.290 nan 0.000 0.415 72 A N -0.352 122.538 122.820 0.117 0.000 1.883 72 A HA -0.195 4.123 4.320 -0.004 0.000 0.217 72 A C 2.133 179.797 177.584 0.134 0.000 1.186 72 A CA 1.911 54.010 52.037 0.104 0.000 0.624 72 A CB -1.400 17.652 19.000 0.087 0.000 0.822 72 A HN 0.637 nan 8.150 nan 0.000 0.444 73 F N 1.141 121.121 119.950 0.050 0.000 2.069 73 F HA -0.119 4.406 4.527 -0.004 0.000 0.298 73 F C 2.476 178.279 175.800 0.004 0.000 1.113 73 F CA 1.593 59.614 58.000 0.035 0.000 1.214 73 F CB -0.661 38.375 39.000 0.060 0.000 0.978 73 F HN 0.235 nan 8.300 nan 0.000 0.474 74 A N 0.009 122.718 122.820 -0.186 0.000 1.930 74 A HA -0.146 4.172 4.320 -0.004 0.000 0.217 74 A C 2.357 179.798 177.584 -0.238 0.000 1.175 74 A CA 2.074 53.902 52.037 -0.349 0.000 0.627 74 A CB -1.438 17.598 19.000 0.060 0.000 0.815 74 A HN 0.571 nan 8.150 nan 0.000 0.443 75 S N 0.515 116.181 115.700 -0.056 0.000 2.402 75 S HA -0.168 4.300 4.470 -0.004 0.000 0.229 75 S C 2.111 176.787 174.600 0.126 0.000 1.021 75 S CA 1.680 59.946 58.200 0.110 0.000 0.974 75 S CB -0.868 62.453 63.200 0.202 0.000 0.800 75 S HN 0.916 nan 8.310 nan 0.000 0.484 76 S N 2.016 117.698 115.700 -0.030 0.000 2.402 76 S HA 0.006 4.473 4.470 -0.004 0.000 0.229 76 S C 2.003 176.549 174.600 -0.090 0.000 1.021 76 S CA 0.991 59.157 58.200 -0.057 0.000 0.974 76 S CB -0.596 62.572 63.200 -0.053 0.000 0.800 76 S HN 0.354 nan 8.310 nan 0.000 0.484 77 M N 2.073 121.531 119.600 -0.237 0.000 2.117 77 M HA 0.144 4.621 4.480 -0.004 0.000 0.262 77 M C 2.659 178.939 176.300 -0.034 0.000 1.065 77 M CA 1.569 56.740 55.300 -0.214 0.000 1.114 77 M CB -1.965 30.334 32.600 -0.502 0.000 1.361 77 M HN 0.560 nan 8.290 nan 0.000 0.408 78 A N -0.400 122.420 122.820 -0.001 0.000 1.969 78 A HA -0.136 4.181 4.320 -0.004 0.000 0.218 78 A C 2.243 180.001 177.584 0.291 0.000 1.169 78 A CA 1.373 53.480 52.037 0.117 0.000 0.635 78 A CB -0.523 18.491 19.000 0.024 0.000 0.810 78 A HN 0.458 nan 8.150 nan 0.000 0.445 79 E N 0.234 120.618 120.200 0.305 0.000 2.017 79 E HA -0.166 4.181 4.350 -0.004 0.000 0.193 79 E C 1.943 178.602 176.600 0.099 0.000 0.997 79 E CA 1.367 57.864 56.400 0.163 0.000 0.804 79 E CB -0.279 29.353 29.700 -0.113 0.000 0.757 79 E HN 0.620 nan 8.360 nan 0.000 0.448 80 I N 1.220 121.831 120.570 0.067 0.000 2.151 80 I HA -0.333 3.834 4.170 -0.004 0.000 0.243 80 I C 2.629 178.836 176.117 0.150 0.000 1.080 80 I CA 1.437 62.782 61.300 0.075 0.000 1.339 80 I CB -0.384 37.644 38.000 0.046 0.000 1.039 80 I HN 0.105 nan 8.210 nan 0.000 0.409 81 A N 0.515 123.464 122.820 0.215 0.000 1.873 81 A HA -0.258 4.059 4.320 -0.004 0.000 0.218 81 A C 2.486 180.188 177.584 0.197 0.000 1.193 81 A CA 2.294 54.537 52.037 0.344 0.000 0.629 81 A CB -1.095 18.157 19.000 0.419 0.000 0.826 81 A HN 0.464 nan 8.150 nan 0.000 0.447 82 A N -0.624 122.298 122.820 0.170 0.000 2.014 82 A HA 0.045 4.362 4.320 -0.004 0.000 0.218 82 A C 2.315 179.958 177.584 0.097 0.000 1.163 82 A CA 2.202 54.319 52.037 0.134 0.000 0.652 82 A CB -0.485 18.631 19.000 0.194 0.000 0.808 82 A HN 1.051 nan 8.150 nan 0.000 0.449 83 S N -1.180 114.573 115.700 0.088 0.000 2.524 83 S HA 0.169 4.636 4.470 -0.004 0.000 0.222 83 S C 0.265 174.890 174.600 0.043 0.000 1.040 83 S CA -0.350 57.880 58.200 0.051 0.000 0.915 83 S CB -0.045 63.168 63.200 0.022 0.000 0.831 83 S HN 0.509 nan 8.310 nan 0.000 0.492 84 E N 3.189 123.426 120.200 0.061 0.000 2.152 84 E HA 0.199 4.547 4.350 -0.004 0.000 0.285 84 E C -0.368 176.262 176.600 0.051 0.000 1.043 84 E CA -0.284 56.150 56.400 0.056 0.000 0.839 84 E CB 0.715 30.460 29.700 0.074 0.000 1.069 84 E HN 0.661 nan 8.360 nan 0.000 0.399 85 E N 2.346 122.565 120.200 0.032 0.000 2.390 85 E HA 0.447 4.794 4.350 -0.004 0.000 0.261 85 E C 0.489 177.099 176.600 0.017 0.000 1.076 85 E CA -0.559 55.852 56.400 0.019 0.000 0.905 85 E CB 0.799 30.506 29.700 0.011 0.000 0.984 85 E HN 0.619 nan 8.360 nan 0.000 0.427 86 G N 0.182 108.982 108.800 0.000 0.000 2.612 86 G HA2 0.259 4.216 3.960 -0.004 0.000 0.686 86 G HA3 0.259 4.216 3.960 -0.004 0.000 0.686 86 G C 0.569 175.456 174.900 -0.023 0.000 1.274 86 G CA -0.107 44.990 45.100 -0.005 0.000 0.849 86 G HN 1.508 nan 8.290 nan 0.000 0.595 87 G N -1.405 107.378 108.800 -0.028 0.000 2.358 87 G HA2 0.511 4.469 3.960 -0.004 0.000 0.224 87 G HA3 0.511 4.469 3.960 -0.004 0.000 0.224 87 G C 1.620 176.460 174.900 -0.100 0.000 1.073 87 G CA 1.172 46.243 45.100 -0.048 0.000 0.635 87 G HN 3.185 nan 8.290 nan 0.000 0.509 88 G N -1.178 107.547 108.800 -0.124 0.000 2.337 88 G HA2 0.547 4.505 3.960 -0.004 0.000 0.298 88 G HA3 0.547 4.505 3.960 -0.004 0.000 0.298 88 G C -0.155 174.661 174.900 -0.139 0.000 1.335 88 G CA 0.824 45.843 45.100 -0.134 0.000 0.875 88 G HN 1.772 nan 8.290 nan 0.000 0.579 89 S N -1.246 114.385 115.700 -0.114 0.000 2.560 89 S HA 0.146 4.613 4.470 -0.004 0.000 0.276 89 S C 1.657 176.191 174.600 -0.110 0.000 1.350 89 S CA 0.505 58.651 58.200 -0.090 0.000 1.024 89 S CB 0.791 63.951 63.200 -0.067 0.000 0.864 89 S HN 1.619 nan 8.310 nan 0.000 0.536 90 L N 4.078 125.259 121.223 -0.070 0.000 2.156 90 L HA 0.084 4.421 4.340 -0.004 0.000 0.208 90 L C 2.610 179.451 176.870 -0.048 0.000 1.095 90 L CA 2.374 57.181 54.840 -0.056 0.000 0.770 90 L CB -1.188 40.856 42.059 -0.025 0.000 0.914 90 L HN 0.894 nan 8.230 nan 0.000 0.439 91 S N -1.696 113.979 115.700 -0.042 0.000 2.383 91 S HA -0.182 4.286 4.470 -0.004 0.000 0.227 91 S C 1.879 176.459 174.600 -0.033 0.000 1.026 91 S CA 1.860 60.043 58.200 -0.029 0.000 0.981 91 S CB -0.465 62.721 63.200 -0.024 0.000 0.818 91 S HN 0.611 nan 8.310 nan 0.000 0.472 92 T N 1.954 116.471 114.554 -0.063 0.000 2.770 92 T HA 0.019 4.366 4.350 -0.004 0.000 0.263 92 T C 1.813 176.453 174.700 -0.101 0.000 1.039 92 T CA 1.281 63.335 62.100 -0.075 0.000 1.142 92 T CB -0.253 68.554 68.868 -0.100 0.000 0.868 92 T HN 0.454 nan 8.240 nan 0.000 0.435 93 K N 0.620 120.899 120.400 -0.201 0.000 2.074 93 K HA -0.113 4.204 4.320 -0.004 0.000 0.209 93 K C 2.510 179.161 176.600 0.086 0.000 1.048 93 K CA 1.629 57.758 56.287 -0.264 0.000 0.926 93 K CB -0.320 31.979 32.500 -0.336 0.000 0.713 93 K HN 0.267 nan 8.250 nan 0.000 0.444 94 T N 0.565 115.148 114.554 0.049 0.000 2.777 94 T HA -0.136 4.211 4.350 -0.004 0.000 0.266 94 T C 2.136 176.890 174.700 0.091 0.000 1.040 94 T CA 1.603 63.750 62.100 0.079 0.000 1.141 94 T CB -0.265 68.622 68.868 0.031 0.000 0.868 94 T HN 0.391 nan 8.240 nan 0.000 0.444 95 S N 1.639 117.375 115.700 0.061 0.000 2.383 95 S HA -0.123 4.345 4.470 -0.004 0.000 0.229 95 S C 2.295 176.954 174.600 0.099 0.000 1.030 95 S CA 1.499 59.740 58.200 0.068 0.000 1.002 95 S CB -0.696 62.526 63.200 0.037 0.000 0.829 95 S HN 0.342 nan 8.310 nan 0.000 0.467 96 S N 1.774 117.551 115.700 0.128 0.000 2.368 96 S HA 0.152 4.619 4.470 -0.004 0.000 0.224 96 S C 1.782 176.490 174.600 0.180 0.000 1.029 96 S CA 1.176 59.475 58.200 0.166 0.000 0.988 96 S CB -0.507 62.860 63.200 0.278 0.000 0.838 96 S HN 0.506 nan 8.310 nan 0.000 0.462 97 I N 1.648 122.377 120.570 0.265 0.000 2.142 97 I HA -0.250 3.917 4.170 -0.004 0.000 0.240 97 I C 2.701 179.010 176.117 0.319 0.000 1.078 97 I CA 1.193 62.694 61.300 0.334 0.000 1.343 97 I CB -0.494 37.700 38.000 0.323 0.000 1.046 97 I HN 0.269 nan 8.210 nan 0.000 0.405 98 A N 0.774 123.725 122.820 0.219 0.000 1.865 98 A HA -0.251 4.066 4.320 -0.004 0.000 0.217 98 A C 2.487 180.194 177.584 0.206 0.000 1.191 98 A CA 2.533 54.691 52.037 0.203 0.000 0.623 98 A CB -1.006 18.076 19.000 0.136 0.000 0.826 98 A HN 0.534 nan 8.150 nan 0.000 0.444 99 S N 0.244 116.032 115.700 0.148 0.000 2.402 99 S HA 0.062 4.529 4.470 -0.004 0.000 0.229 99 S C 2.067 176.732 174.600 0.109 0.000 1.021 99 S CA 1.235 59.506 58.200 0.118 0.000 0.974 99 S CB -0.639 62.606 63.200 0.075 0.000 0.800 99 S HN 0.873 nan 8.310 nan 0.000 0.484 100 A N 2.091 124.958 122.820 0.078 0.000 1.898 100 A HA 0.133 4.451 4.320 -0.004 0.000 0.216 100 A C 2.320 180.007 177.584 0.172 0.000 1.181 100 A CA 1.461 53.480 52.037 -0.031 0.000 0.620 100 A CB -0.708 18.036 19.000 -0.427 0.000 0.819 100 A HN 0.526 nan 8.150 nan 0.000 0.442 101 M N -0.724 119.122 119.600 0.411 0.000 2.086 101 M HA -0.130 4.347 4.480 -0.004 0.000 0.261 101 M C 2.555 179.133 176.300 0.462 0.000 1.067 101 M CA 1.689 57.245 55.300 0.428 0.000 1.116 101 M CB -0.384 32.568 32.600 0.587 0.000 1.348 101 M HN 0.547 nan 8.290 nan 0.000 0.407 102 S N 0.948 116.919 115.700 0.451 0.000 2.359 102 S HA -0.240 4.227 4.470 -0.004 0.000 0.223 102 S C 1.709 176.503 174.600 0.324 0.000 1.039 102 S CA 2.311 60.767 58.200 0.427 0.000 1.042 102 S CB -0.446 62.905 63.200 0.252 0.000 0.915 102 S HN 0.501 nan 8.310 nan 0.000 0.439 103 N N 1.323 120.135 118.700 0.186 0.000 2.120 103 N HA 0.014 4.752 4.740 -0.004 0.000 0.188 103 N C 1.772 177.330 175.510 0.080 0.000 1.024 103 N CA 1.742 54.856 53.050 0.107 0.000 0.852 103 N CB -0.772 37.738 38.487 0.039 0.000 1.003 103 N HN 0.484 nan 8.380 nan 0.000 0.424 104 A N -0.502 122.325 122.820 0.011 0.000 1.902 104 A HA -0.068 4.250 4.320 -0.004 0.000 0.217 104 A C 2.006 179.607 177.584 0.028 0.000 1.181 104 A CA 1.095 53.031 52.037 -0.168 0.000 0.623 104 A CB -1.043 17.565 19.000 -0.654 0.000 0.818 104 A HN 0.336 nan 8.150 nan 0.000 0.443 105 F N 0.041 120.177 119.950 0.310 0.000 2.069 105 F HA -0.174 4.350 4.527 -0.005 0.000 0.298 105 F C 2.197 178.075 175.800 0.130 0.000 1.113 105 F CA 1.683 59.855 58.000 0.286 0.000 1.214 105 F CB -0.767 38.373 39.000 0.234 0.000 0.978 105 F HN 0.093 nan 8.300 nan 0.000 0.474 106 L N -0.616 120.781 121.223 0.288 0.000 2.042 106 L HA -0.250 4.087 4.340 -0.004 0.000 0.210 106 L C 2.552 179.482 176.870 0.099 0.000 1.076 106 L CA 1.148 56.081 54.840 0.155 0.000 0.749 106 L CB -0.742 41.389 42.059 0.119 0.000 0.893 106 L HN 0.166 nan 8.230 nan 0.000 0.432 107 Q N -0.782 119.066 119.800 0.081 0.000 2.224 107 Q HA -0.097 4.240 4.340 -0.004 0.000 0.203 107 Q C 1.998 178.025 176.000 0.046 0.000 0.970 107 Q CA 1.656 57.485 55.803 0.043 0.000 0.865 107 Q CB -0.291 28.454 28.738 0.012 0.000 0.922 107 Q HN 0.546 nan 8.270 nan 0.000 0.445 108 T N -0.038 114.563 114.554 0.079 0.000 3.252 108 T HA -0.033 4.314 4.350 -0.004 0.000 0.233 108 T C 1.899 176.632 174.700 0.056 0.000 0.975 108 T CA 1.524 63.668 62.100 0.073 0.000 1.318 108 T CB -0.366 68.578 68.868 0.126 0.000 1.014 108 T HN 0.467 nan 8.240 nan 0.000 0.418 109 T N -1.063 113.539 114.554 0.080 0.000 3.051 109 T HA 0.380 4.728 4.350 -0.004 0.000 0.255 109 T C 1.808 176.530 174.700 0.036 0.000 1.085 109 T CA 0.986 63.107 62.100 0.035 0.000 1.109 109 T CB -0.132 68.745 68.868 0.016 0.000 0.921 109 T HN 0.701 nan 8.240 nan 0.000 0.488 110 G N 0.468 109.312 108.800 0.074 0.000 2.157 110 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.248 110 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.248 110 G C -0.028 174.894 174.900 0.037 0.000 0.979 110 G CA -0.069 45.062 45.100 0.052 0.000 0.650 110 G HN 0.923 nan 8.290 nan 0.000 0.529 111 V N 0.668 120.610 119.914 0.047 0.000 2.567 111 V HA 0.504 4.621 4.120 -0.004 0.000 0.298 111 V C 0.506 176.552 176.094 -0.080 0.000 1.047 111 V CA -0.924 61.355 62.300 -0.036 0.000 0.880 111 V CB 1.925 33.678 31.823 -0.117 0.000 1.009 111 V HN 0.313 nan 8.190 nan 0.000 0.429 112 V N 3.952 123.800 119.914 -0.109 0.000 2.572 112 V HA 0.157 4.274 4.120 -0.004 0.000 0.291 112 V C 0.685 176.453 176.094 -0.544 0.000 1.039 112 V CA -0.029 62.105 62.300 -0.277 0.000 1.055 112 V CB 1.113 32.901 31.823 -0.059 0.000 0.969 112 V HN 0.884 nan 8.190 nan 0.000 0.482 113 N N 3.828 121.826 118.700 -1.171 0.000 2.801 113 N HA 0.122 4.860 4.740 -0.004 0.000 0.235 113 N C 0.828 176.180 175.510 -0.263 0.000 1.069 113 N CA -0.234 52.407 53.050 -0.682 0.000 0.946 113 N CB 1.297 39.327 38.487 -0.762 0.000 1.212 113 N HN 0.701 nan 8.380 nan 0.000 0.509 114 Q N 3.983 123.712 119.800 -0.118 0.000 2.124 114 Q HA 0.052 4.389 4.340 -0.004 0.000 0.202 114 Q C -1.010 175.022 176.000 0.053 0.000 0.977 114 Q CA 1.762 57.565 55.803 0.000 0.000 0.850 114 Q CB -0.497 28.238 28.738 -0.005 0.000 0.901 114 Q HN 0.468 nan 8.270 nan 0.000 0.429 115 P HA -0.150 nan 4.420 nan 0.000 0.218 115 P C 0.958 178.343 177.300 0.142 0.000 1.149 115 P CA 0.981 64.131 63.100 0.084 0.000 0.817 115 P CB -0.251 31.500 31.700 0.084 0.000 0.785 116 F N 0.684 120.686 119.950 0.086 0.000 2.146 116 F HA -0.090 4.434 4.527 -0.004 0.000 0.298 116 F C 2.201 178.119 175.800 0.195 0.000 1.096 116 F CA 1.220 59.327 58.000 0.178 0.000 1.275 116 F CB -0.726 38.487 39.000 0.355 0.000 1.008 116 F HN -0.292 nan 8.300 nan 0.000 0.480 117 I N 0.299 121.010 120.570 0.236 0.000 2.286 117 I HA -0.324 3.843 4.170 -0.004 0.000 0.248 117 I C 1.918 178.037 176.117 0.005 0.000 1.115 117 I CA 1.003 62.393 61.300 0.149 0.000 1.392 117 I CB -0.624 37.527 38.000 0.253 0.000 1.065 117 I HN 0.165 nan 8.210 nan 0.000 0.418 118 N N 1.250 119.952 118.700 0.003 0.000 2.084 118 N HA -0.220 4.518 4.740 -0.004 0.000 0.190 118 N C 1.707 177.165 175.510 -0.087 0.000 1.030 118 N CA 1.731 54.764 53.050 -0.028 0.000 0.849 118 N CB -0.406 38.077 38.487 -0.008 0.000 1.012 118 N HN 0.580 nan 8.380 nan 0.000 0.423 119 E N 0.251 120.373 120.200 -0.131 0.000 2.204 119 E HA -0.089 4.258 4.350 -0.004 0.000 0.194 119 E C 1.294 177.737 176.600 -0.262 0.000 0.989 119 E CA 0.702 56.993 56.400 -0.182 0.000 0.824 119 E CB -0.082 29.521 29.700 -0.161 0.000 0.756 119 E HN 0.166 nan 8.360 nan 0.000 0.477 120 I N 2.745 123.121 120.570 -0.324 0.000 2.353 120 I HA -0.162 4.005 4.170 -0.004 0.000 0.248 120 I C 2.738 178.740 176.117 -0.192 0.000 1.119 120 I CA 1.736 62.855 61.300 -0.302 0.000 1.417 120 I CB -1.670 36.129 38.000 -0.335 0.000 1.078 120 I HN 0.332 nan 8.210 nan 0.000 0.421 121 T N -1.331 113.149 114.554 -0.122 0.000 2.867 121 T HA -0.174 4.174 4.350 -0.004 0.000 0.268 121 T C 1.772 176.404 174.700 -0.113 0.000 1.057 121 T CA 0.958 63.012 62.100 -0.077 0.000 1.136 121 T CB -0.399 68.453 68.868 -0.027 0.000 0.874 121 T HN 0.362 nan 8.240 nan 0.000 0.466 122 Q N 0.575 120.291 119.800 -0.140 0.000 2.124 122 Q HA 0.079 4.416 4.340 -0.004 0.000 0.202 122 Q C 2.433 178.281 176.000 -0.255 0.000 0.977 122 Q CA 1.232 56.941 55.803 -0.156 0.000 0.850 122 Q CB -0.410 28.245 28.738 -0.137 0.000 0.901 122 Q HN 0.527 nan 8.270 nan 0.000 0.429 123 L N -0.165 120.835 121.223 -0.371 0.000 2.046 123 L HA -0.184 4.153 4.340 -0.004 0.000 0.208 123 L C 2.339 178.776 176.870 -0.722 0.000 1.077 123 L CA 0.754 55.151 54.840 -0.739 0.000 0.747 123 L CB -0.474 41.124 42.059 -0.768 0.000 0.896 123 L HN 0.111 nan 8.230 nan 0.000 0.432 124 V N -1.000 118.716 119.914 -0.329 0.000 2.287 124 V HA -0.321 3.796 4.120 -0.004 0.000 0.248 124 V C 2.692 178.738 176.094 -0.081 0.000 1.053 124 V CA 2.115 64.341 62.300 -0.123 0.000 1.027 124 V CB -0.500 31.309 31.823 -0.024 0.000 0.646 124 V HN 0.453 nan 8.190 nan 0.000 0.447 125 S N -0.959 114.679 115.700 -0.103 0.000 2.368 125 S HA -0.255 4.212 4.470 -0.004 0.000 0.225 125 S C 2.035 176.606 174.600 -0.049 0.000 1.030 125 S CA 2.303 60.467 58.200 -0.059 0.000 0.999 125 S CB -0.310 62.853 63.200 -0.062 0.000 0.844 125 S HN 0.520 nan 8.310 nan 0.000 0.459 126 M N -0.294 119.234 119.600 -0.119 0.000 2.132 126 M HA -0.029 4.448 4.480 -0.004 0.000 0.263 126 M C 1.307 177.674 176.300 0.110 0.000 1.065 126 M CA 1.597 56.856 55.300 -0.067 0.000 1.122 126 M CB -0.189 32.297 32.600 -0.190 0.000 1.365 126 M HN 0.383 nan 8.290 nan 0.000 0.411 127 F N 0.108 120.050 119.950 -0.012 0.000 2.325 127 F HA 0.070 4.594 4.527 -0.006 0.000 0.299 127 F C 2.597 178.395 175.800 -0.004 0.000 1.090 127 F CA 0.766 58.761 58.000 -0.009 0.000 1.392 127 F CB -1.661 37.333 39.000 -0.011 0.000 1.053 127 F HN 0.201 nan 8.300 nan 0.000 0.521 128 A N -0.357 122.568 122.820 0.176 0.000 1.929 128 A HA -0.127 4.191 4.320 -0.004 0.000 0.216 128 A C 2.246 179.872 177.584 0.069 0.000 1.176 128 A CA 0.952 53.048 52.037 0.098 0.000 0.628 128 A CB -0.428 18.610 19.000 0.063 0.000 0.816 128 A HN 0.213 nan 8.150 nan 0.000 0.444 129 Q N -0.091 119.747 119.800 0.064 0.000 1.967 129 Q HA -0.148 4.189 4.340 -0.004 0.000 0.202 129 Q C 2.528 178.560 176.000 0.053 0.000 0.985 129 Q CA 1.803 57.634 55.803 0.046 0.000 0.839 129 Q CB -0.995 27.765 28.738 0.036 0.000 0.906 129 Q HN 0.598 nan 8.270 nan 0.000 0.423 130 A N 0.224 123.091 122.820 0.078 0.000 1.841 130 A HA 0.138 4.455 4.320 -0.004 0.000 0.216 130 A C 1.195 178.802 177.584 0.038 0.000 1.199 130 A CA 2.070 54.145 52.037 0.063 0.000 0.621 130 A CB -1.071 17.984 19.000 0.092 0.000 0.835 130 A HN 0.558 nan 8.150 nan 0.000 0.445 131 G N -2.937 105.886 108.800 0.039 0.000 2.757 131 G HA2 0.007 3.965 3.960 -0.004 0.000 0.638 131 G HA3 0.007 3.965 3.960 -0.004 0.000 0.638 131 G C -0.313 174.568 174.900 -0.032 0.000 1.344 131 G CA -0.048 45.056 45.100 0.007 0.000 0.855 131 G HN 0.617 nan 8.290 nan 0.000 0.537 132 M N 2.103 121.677 119.600 -0.042 0.000 2.236 132 M HA 0.214 4.691 4.480 -0.004 0.000 0.228 132 M C -0.374 175.904 176.300 -0.038 0.000 0.906 132 M CA -0.621 54.642 55.300 -0.060 0.000 0.761 132 M CB 0.845 33.391 32.600 -0.090 0.000 1.439 132 M HN 0.489 nan 8.290 nan 0.000 0.394 133 N N 3.642 122.326 118.700 -0.027 0.000 2.437 133 N HA 0.340 5.078 4.740 -0.004 0.000 0.243 133 N C -0.850 174.650 175.510 -0.018 0.000 1.041 133 N CA 0.146 53.185 53.050 -0.018 0.000 0.940 133 N CB 0.914 39.394 38.487 -0.011 0.000 1.133 133 N HN 0.503 nan 8.380 nan 0.000 0.506 134 D N 0.000 120.390 120.400 -0.017 0.000 6.856 134 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 134 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 134 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683