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 1tth_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 T N -1.045 113.427 114.554 -0.137 0.000 2.541 2 T HA 0.576 4.926 4.350 -0.000 0.000 0.222 2 T C -0.283 174.300 174.700 -0.195 0.000 0.819 2 T CA -0.116 61.839 62.100 -0.242 0.000 1.203 2 T CB 0.462 69.028 68.868 -0.504 0.000 1.640 2 T HN 0.596 nan 8.240 nan 0.000 0.507 3 H N 0.976 120.062 119.070 0.026 0.000 2.703 3 H HA 0.316 4.872 4.556 0.000 0.000 0.377 3 H C -0.397 174.945 175.328 0.023 0.000 1.392 3 H CA -0.182 55.883 56.048 0.027 0.000 1.458 3 H CB -0.189 29.587 29.762 0.023 0.000 1.529 3 H HN 0.532 nan 8.280 nan 0.000 0.619 4 D N -0.746 119.766 120.400 0.188 0.000 2.398 4 D HA 0.012 4.652 4.640 -0.000 0.000 0.264 4 D C 1.381 177.739 176.300 0.097 0.000 1.263 4 D CA -0.572 53.492 54.000 0.106 0.000 1.037 4 D CB 0.769 41.615 40.800 0.077 0.000 1.101 4 D HN 0.523 nan 8.370 nan 0.000 0.551 5 N N -0.470 118.266 118.700 0.059 0.000 2.176 5 N HA -0.056 4.684 4.740 -0.000 0.000 0.187 5 N C 0.325 175.854 175.510 0.030 0.000 1.043 5 N CA 0.545 53.622 53.050 0.044 0.000 0.851 5 N CB 0.177 38.681 38.487 0.028 0.000 1.018 5 N HN 0.080 nan 8.380 nan 0.000 0.436 6 K N 1.234 121.645 120.400 0.018 0.000 2.276 6 K HA 0.126 4.446 4.320 -0.000 0.000 0.259 6 K C -0.126 176.476 176.600 0.003 0.000 1.001 6 K CA 0.058 56.349 56.287 0.007 0.000 0.927 6 K CB 0.614 33.114 32.500 -0.000 0.000 0.969 6 K HN 0.073 nan 8.250 nan 0.000 0.490 7 L N 4.384 125.603 121.223 -0.007 0.000 2.556 7 L HA 0.209 4.549 4.340 -0.000 0.000 0.245 7 L C -0.844 176.012 176.870 -0.022 0.000 1.174 7 L CA 0.317 55.146 54.840 -0.018 0.000 1.117 7 L CB -0.056 41.992 42.059 -0.018 0.000 1.409 7 L HN 0.744 nan 8.230 nan 0.000 0.411 8 Q N 1.797 121.584 119.800 -0.021 0.000 4.231 8 Q HA 0.220 4.560 4.340 -0.000 0.000 0.149 8 Q C -1.614 174.379 176.000 -0.012 0.000 0.852 8 Q CA -0.167 55.625 55.803 -0.019 0.000 0.789 8 Q CB 1.175 29.905 28.738 -0.012 0.000 1.531 8 Q HN 0.305 nan 8.270 nan 0.000 0.456 9 V N -0.690 119.209 119.914 -0.024 0.000 2.914 9 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 9 V C -0.507 175.581 176.094 -0.011 0.000 1.084 9 V CA -0.981 61.315 62.300 -0.006 0.000 0.963 9 V CB 2.103 33.931 31.823 0.009 0.000 1.025 9 V HN 0.477 nan 8.190 nan 0.000 0.432 10 E N 1.547 121.760 120.200 0.021 0.000 3.711 10 E HA 0.599 4.949 4.350 -0.000 0.000 0.267 10 E C -0.210 176.428 176.600 0.063 0.000 1.198 10 E CA -0.133 56.286 56.400 0.032 0.000 1.150 10 E CB 0.582 30.296 29.700 0.022 0.000 1.297 10 E HN 1.150 nan 8.360 nan 0.000 0.399 11 A N 2.364 125.243 122.820 0.097 0.000 2.566 11 A HA 0.361 4.681 4.320 -0.000 0.000 0.245 11 A C 0.731 178.398 177.584 0.139 0.000 1.056 11 A CA -0.322 51.791 52.037 0.125 0.000 0.757 11 A CB -0.443 18.661 19.000 0.172 0.000 0.979 11 A HN 0.661 nan 8.150 nan 0.000 0.508 12 I N 0.312 120.935 120.570 0.088 0.000 2.823 12 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 12 I C 1.177 177.275 176.117 -0.032 0.000 1.091 12 I CA -0.605 60.716 61.300 0.035 0.000 1.365 12 I CB 0.635 38.626 38.000 -0.014 0.000 1.427 12 I HN 0.842 nan 8.210 nan 0.000 0.583 13 K N 2.593 122.858 120.400 -0.225 0.000 2.076 13 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 13 K C 0.581 176.900 176.600 -0.469 0.000 1.051 13 K CA 0.800 56.601 56.287 -0.809 0.000 0.949 13 K CB 0.242 32.229 32.500 -0.856 0.000 0.726 13 K HN 0.839 nan 8.250 nan 0.000 0.443 14 R N -1.012 119.356 120.500 -0.220 0.000 2.626 14 R HA 0.531 4.871 4.340 -0.000 0.000 0.274 14 R C -1.145 175.061 176.300 -0.156 0.000 1.031 14 R CA -0.422 55.621 56.100 -0.094 0.000 0.898 14 R CB 2.022 32.293 30.300 -0.049 0.000 1.222 14 R HN 0.213 nan 8.270 nan 0.000 0.455 15 G N 1.012 109.786 108.800 -0.044 0.000 2.352 15 G HA2 0.160 4.120 3.960 -0.000 0.000 0.302 15 G HA3 0.160 4.120 3.960 -0.000 0.000 0.302 15 G C -1.197 173.795 174.900 0.153 0.000 1.370 15 G CA -0.635 44.317 45.100 -0.247 0.000 0.918 15 G HN 0.656 nan 8.290 nan 0.000 0.610 16 T N -1.165 113.456 114.554 0.111 0.000 2.849 16 T HA 0.621 4.971 4.350 -0.000 0.000 0.284 16 T C -0.251 174.488 174.700 0.065 0.000 1.004 16 T CA -0.482 61.719 62.100 0.167 0.000 1.021 16 T CB 1.933 70.890 68.868 0.150 0.000 1.013 16 T HN 1.209 nan 8.240 nan 0.000 0.527 17 V N 2.031 121.977 119.914 0.054 0.000 2.637 17 V HA 0.258 4.378 4.120 -0.000 0.000 0.274 17 V C -0.741 175.370 176.094 0.029 0.000 1.004 17 V CA -0.692 61.630 62.300 0.036 0.000 0.894 17 V CB 0.803 32.654 31.823 0.048 0.000 1.046 17 V HN 0.755 nan 8.190 nan 0.000 0.467 18 I N 3.907 124.485 120.570 0.013 0.000 2.396 18 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 18 I C 0.174 176.319 176.117 0.047 0.000 1.056 18 I CA 0.580 61.888 61.300 0.012 0.000 1.365 18 I CB 0.605 38.591 38.000 -0.023 0.000 1.407 18 I HN 0.437 nan 8.210 nan 0.000 0.509 19 D N 3.145 123.595 120.400 0.083 0.000 2.497 19 D HA 0.392 5.032 4.640 -0.000 0.000 0.243 19 D C 0.393 176.845 176.300 0.252 0.000 1.039 19 D CA -0.201 53.894 54.000 0.158 0.000 1.052 19 D CB 0.870 41.808 40.800 0.229 0.000 1.344 19 D HN 0.601 nan 8.370 nan 0.000 0.553 20 H N -0.822 118.258 119.070 0.016 0.000 3.415 20 H HA -0.182 4.373 4.556 -0.000 0.000 0.213 20 H C 0.009 175.350 175.328 0.022 0.000 1.091 20 H CA 0.272 56.331 56.048 0.017 0.000 1.182 20 H CB -1.213 28.558 29.762 0.015 0.000 1.160 20 H HN 0.345 nan 8.280 nan 0.000 0.319 21 I N 4.331 124.971 120.570 0.117 0.000 2.742 21 I HA -0.022 4.148 4.170 -0.000 0.000 0.287 21 I C -1.487 174.669 176.117 0.065 0.000 1.186 21 I CA -0.985 60.367 61.300 0.086 0.000 1.417 21 I CB 0.437 38.480 38.000 0.071 0.000 1.377 21 I HN -0.076 nan 8.210 nan 0.000 0.556 22 P HA 0.003 nan 4.420 nan 0.000 0.268 22 P C -0.382 176.944 177.300 0.043 0.000 1.208 22 P CA -0.345 62.785 63.100 0.051 0.000 0.777 22 P CB 0.454 32.189 31.700 0.059 0.000 0.875 23 A N 2.508 125.346 122.820 0.030 0.000 2.547 23 A HA -0.096 4.224 4.320 -0.000 0.000 0.233 23 A C 1.012 178.615 177.584 0.032 0.000 1.067 23 A CA 0.250 52.301 52.037 0.024 0.000 0.763 23 A CB -0.836 18.172 19.000 0.014 0.000 1.007 23 A HN 0.696 nan 8.150 nan 0.000 0.506 24 Q N -0.758 119.061 119.800 0.032 0.000 2.405 24 Q HA -0.210 4.130 4.340 -0.000 0.000 0.265 24 Q C 0.396 176.433 176.000 0.061 0.000 1.096 24 Q CA 1.174 57.002 55.803 0.042 0.000 0.982 24 Q CB -1.289 27.465 28.738 0.027 0.000 1.426 24 Q HN 0.754 nan 8.270 nan 0.000 0.527 25 I N -2.764 117.844 120.570 0.064 0.000 4.082 25 I HA 0.063 4.233 4.170 -0.000 0.000 0.337 25 I C 1.993 178.163 176.117 0.087 0.000 1.352 25 I CA 0.976 62.313 61.300 0.061 0.000 1.097 25 I CB -0.021 38.013 38.000 0.058 0.000 1.048 25 I HN 0.177 nan 8.210 nan 0.000 0.393 26 G N 0.951 109.814 108.800 0.106 0.000 2.421 26 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 26 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 26 G C 1.449 176.464 174.900 0.192 0.000 1.143 26 G CA 0.308 45.481 45.100 0.122 0.000 0.784 26 G HN 0.216 nan 8.290 nan 0.000 0.541 27 F N 1.023 120.981 119.950 0.013 0.000 2.270 27 F HA 0.290 4.817 4.527 -0.000 0.000 0.295 27 F C 2.530 178.340 175.800 0.016 0.000 1.087 27 F CA 0.619 58.627 58.000 0.013 0.000 1.365 27 F CB -0.042 38.960 39.000 0.004 0.000 1.056 27 F HN -0.006 nan 8.300 nan 0.000 0.506 28 K N 0.209 120.648 120.400 0.064 0.000 2.020 28 K HA -0.199 4.121 4.320 -0.000 0.000 0.212 28 K C 2.141 178.730 176.600 -0.019 0.000 1.050 28 K CA 1.885 58.143 56.287 -0.048 0.000 0.929 28 K CB -0.536 31.912 32.500 -0.086 0.000 0.714 28 K HN 0.235 nan 8.250 nan 0.000 0.443 29 L N 0.401 121.669 121.223 0.076 0.000 1.956 29 L HA -0.267 4.073 4.340 -0.000 0.000 0.216 29 L C 2.360 179.336 176.870 0.176 0.000 1.073 29 L CA 1.001 55.971 54.840 0.216 0.000 0.762 29 L CB -0.631 41.505 42.059 0.129 0.000 0.889 29 L HN 0.246 nan 8.230 nan 0.000 0.433 30 L N -0.217 121.030 121.223 0.040 0.000 2.123 30 L HA -0.317 4.023 4.340 -0.000 0.000 0.217 30 L C 2.742 179.573 176.870 -0.066 0.000 1.081 30 L CA 2.392 57.216 54.840 -0.026 0.000 0.772 30 L CB -0.722 41.286 42.059 -0.084 0.000 0.890 30 L HN 0.407 nan 8.230 nan 0.000 0.437 31 S N -1.391 114.224 115.700 -0.141 0.000 2.355 31 S HA 0.009 4.479 4.470 -0.000 0.000 0.216 31 S C 1.422 176.009 174.600 -0.021 0.000 1.037 31 S CA 0.144 58.261 58.200 -0.137 0.000 0.955 31 S CB -0.419 62.638 63.200 -0.238 0.000 0.877 31 S HN 0.347 nan 8.310 nan 0.000 0.488 32 L N 1.363 122.590 121.223 0.006 0.000 3.168 32 L HA 0.246 4.586 4.340 -0.000 0.000 0.253 32 L C -0.082 176.742 176.870 -0.077 0.000 1.384 32 L CA 0.250 55.077 54.840 -0.023 0.000 1.131 32 L CB -0.759 41.279 42.059 -0.034 0.000 1.552 32 L HN 0.383 nan 8.230 nan 0.000 0.431 33 F N -1.447 118.512 119.950 0.014 0.000 3.086 33 F HA 0.036 4.563 4.527 -0.000 0.000 0.411 33 F C 0.797 176.599 175.800 0.003 0.000 1.033 33 F CA -0.677 57.337 58.000 0.024 0.000 0.911 33 F CB 0.337 39.358 39.000 0.035 0.000 1.496 33 F HN -0.071 nan 8.300 nan 0.000 0.527 34 K N 1.516 121.997 120.400 0.135 0.000 3.148 34 K HA -0.194 4.126 4.320 -0.000 0.000 0.267 34 K C 0.080 176.723 176.600 0.072 0.000 0.996 34 K CA 0.726 57.052 56.287 0.066 0.000 0.737 34 K CB -1.887 30.637 32.500 0.040 0.000 1.308 34 K HN 0.346 nan 8.250 nan 0.000 0.470 35 L N -2.006 119.263 121.223 0.077 0.000 2.653 35 L HA 0.098 4.438 4.340 -0.000 0.000 0.231 35 L C 1.786 178.668 176.870 0.018 0.000 1.153 35 L CA 0.430 55.296 54.840 0.044 0.000 0.933 35 L CB 0.029 42.107 42.059 0.031 0.000 1.175 35 L HN 0.223 nan 8.230 nan 0.000 0.473 36 T N -5.505 109.056 114.554 0.012 0.000 3.044 36 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 36 T C 1.467 176.170 174.700 0.006 0.000 1.081 36 T CA 0.162 62.265 62.100 0.005 0.000 1.040 36 T CB 0.221 69.084 68.868 -0.008 0.000 0.962 36 T HN 0.156 nan 8.240 nan 0.000 0.506 37 E N 2.468 122.672 120.200 0.007 0.000 2.028 37 E HA 0.043 4.393 4.350 -0.000 0.000 0.190 37 E C 1.478 178.079 176.600 0.003 0.000 0.984 37 E CA 1.169 57.572 56.400 0.005 0.000 0.800 37 E CB -0.678 29.027 29.700 0.008 0.000 0.758 37 E HN 0.764 nan 8.360 nan 0.000 0.448 38 T N -0.415 114.140 114.554 0.002 0.000 2.709 38 T HA -0.097 4.253 4.350 -0.000 0.000 0.345 38 T C 0.623 175.318 174.700 -0.008 0.000 1.086 38 T CA 0.385 62.482 62.100 -0.006 0.000 1.084 38 T CB 0.423 69.283 68.868 -0.013 0.000 1.000 38 T HN -0.044 nan 8.240 nan 0.000 0.549 39 D N -0.108 120.283 120.400 -0.014 0.000 2.259 39 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 39 D C 0.719 177.008 176.300 -0.018 0.000 0.961 39 D CA 0.281 54.273 54.000 -0.013 0.000 0.878 39 D CB -0.124 40.668 40.800 -0.014 0.000 1.009 39 D HN 0.654 nan 8.370 nan 0.000 0.490 40 Q N 2.153 121.935 119.800 -0.030 0.000 2.485 40 Q HA -0.101 4.239 4.340 -0.000 0.000 0.348 40 Q C 0.648 176.631 176.000 -0.029 0.000 1.097 40 Q CA 0.405 56.184 55.803 -0.040 0.000 1.079 40 Q CB 0.614 29.313 28.738 -0.066 0.000 1.108 40 Q HN 0.229 nan 8.270 nan 0.000 0.400 41 R N 3.110 123.595 120.500 -0.025 0.000 2.585 41 R HA 0.103 4.443 4.340 -0.000 0.000 0.275 41 R C -0.458 175.834 176.300 -0.014 0.000 1.018 41 R CA 0.310 56.402 56.100 -0.013 0.000 1.072 41 R CB 0.261 30.556 30.300 -0.008 0.000 0.953 41 R HN 0.637 nan 8.270 nan 0.000 0.419 42 I N 2.640 123.209 120.570 -0.002 0.000 2.569 42 I HA 0.214 4.384 4.170 -0.000 0.000 0.296 42 I C -0.036 176.088 176.117 0.012 0.000 1.028 42 I CA -0.809 60.492 61.300 0.002 0.000 1.082 42 I CB 2.330 40.335 38.000 0.008 0.000 1.264 42 I HN 0.542 nan 8.210 nan 0.000 0.429 43 T N 6.162 120.724 114.554 0.014 0.000 2.792 43 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 43 T C -0.639 174.077 174.700 0.027 0.000 0.990 43 T CA -0.279 61.833 62.100 0.019 0.000 0.960 43 T CB 0.830 69.709 68.868 0.018 0.000 0.939 43 T HN 0.221 nan 8.240 nan 0.000 0.439 44 I N 3.065 123.654 120.570 0.031 0.000 2.410 44 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 44 I C 0.711 176.844 176.117 0.027 0.000 1.009 44 I CA -0.533 60.792 61.300 0.041 0.000 1.111 44 I CB 1.864 39.906 38.000 0.070 0.000 1.262 44 I HN 0.678 nan 8.210 nan 0.000 0.443 45 G N 7.320 116.135 108.800 0.026 0.000 2.571 45 G HA2 0.587 4.547 3.960 -0.000 0.000 0.327 45 G HA3 0.587 4.547 3.960 -0.000 0.000 0.327 45 G C -0.281 174.627 174.900 0.013 0.000 1.008 45 G CA -0.375 44.734 45.100 0.015 0.000 1.136 45 G HN 0.434 nan 8.290 nan 0.000 0.444 46 L N 1.833 123.057 121.223 0.001 0.000 2.357 46 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 46 L C 0.460 177.320 176.870 -0.016 0.000 1.080 46 L CA -1.003 53.832 54.840 -0.009 0.000 0.803 46 L CB 0.976 43.011 42.059 -0.040 0.000 1.174 46 L HN 0.484 nan 8.230 nan 0.000 0.443 47 N N 1.405 120.097 118.700 -0.014 0.000 2.701 47 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 47 N C -0.181 175.320 175.510 -0.016 0.000 1.046 47 N CA 0.652 53.692 53.050 -0.016 0.000 0.733 47 N CB -0.907 37.565 38.487 -0.025 0.000 0.973 47 N HN 0.454 nan 8.380 nan 0.000 0.541 48 L N 0.161 121.377 121.223 -0.013 0.000 2.468 48 L HA 0.219 4.559 4.340 -0.000 0.000 0.253 48 L C -1.260 175.597 176.870 -0.021 0.000 1.237 48 L CA -0.686 54.145 54.840 -0.016 0.000 0.823 48 L CB 0.010 42.061 42.059 -0.013 0.000 1.124 48 L HN 0.042 nan 8.230 nan 0.000 0.504 49 P HA 0.277 nan 4.420 nan 0.000 0.310 49 P C -0.458 176.818 177.300 -0.041 0.000 1.309 49 P CA -0.338 62.746 63.100 -0.027 0.000 0.769 49 P CB 2.275 33.963 31.700 -0.021 0.000 1.327 50 S N -3.508 112.168 115.700 -0.040 0.000 2.126 50 S HA 0.275 4.745 4.470 -0.000 0.000 0.242 50 S C 1.240 175.817 174.600 -0.037 0.000 0.898 50 S CA 0.912 59.078 58.200 -0.055 0.000 1.395 50 S CB -0.892 62.262 63.200 -0.076 0.000 0.966 50 S HN 0.797 nan 8.310 nan 0.000 0.435 51 G N 2.090 110.875 108.800 -0.025 0.000 2.779 51 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.230 51 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.230 51 G C 0.657 175.549 174.900 -0.013 0.000 1.243 51 G CA 1.505 46.596 45.100 -0.016 0.000 0.769 51 G HN 0.730 nan 8.290 nan 0.000 0.516 52 E N -0.229 119.961 120.200 -0.016 0.000 2.389 52 E HA 0.505 4.855 4.350 -0.000 0.000 0.199 52 E C 2.148 178.741 176.600 -0.012 0.000 0.978 52 E CA 0.759 57.153 56.400 -0.010 0.000 0.912 52 E CB 0.009 29.706 29.700 -0.005 0.000 0.907 52 E HN 0.547 nan 8.360 nan 0.000 0.494 53 M N 0.428 120.010 119.600 -0.029 0.000 2.313 53 M HA 0.416 4.896 4.480 -0.000 0.000 0.273 53 M C 1.125 177.409 176.300 -0.027 0.000 1.049 53 M CA 0.357 55.638 55.300 -0.032 0.000 1.004 53 M CB 1.450 34.007 32.600 -0.072 0.000 1.461 53 M HN 0.302 nan 8.290 nan 0.000 0.514 54 G N 2.004 110.789 108.800 -0.024 0.000 2.609 54 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.288 54 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.288 54 G C -0.087 174.799 174.900 -0.023 0.000 1.211 54 G CA -0.213 44.876 45.100 -0.018 0.000 0.963 54 G HN 0.431 nan 8.290 nan 0.000 0.541 55 R N 1.418 121.907 120.500 -0.017 0.000 2.428 55 R HA 0.604 4.944 4.340 -0.000 0.000 0.294 55 R C 0.219 176.507 176.300 -0.019 0.000 1.000 55 R CA -0.172 55.917 56.100 -0.017 0.000 0.960 55 R CB 1.600 31.894 30.300 -0.011 0.000 1.076 55 R HN 0.828 nan 8.270 nan 0.000 0.475 56 K N 1.358 121.745 120.400 -0.022 0.000 2.469 56 K HA 0.325 4.645 4.320 -0.000 0.000 0.254 56 K C -1.459 175.140 176.600 -0.003 0.000 0.939 56 K CA -0.899 55.376 56.287 -0.020 0.000 0.812 56 K CB 2.120 34.586 32.500 -0.057 0.000 1.301 56 K HN 0.331 nan 8.250 nan 0.000 0.433 57 D N 2.604 123.013 120.400 0.016 0.000 2.168 57 D HA 0.376 5.016 4.640 -0.000 0.000 0.246 57 D C -0.972 175.350 176.300 0.036 0.000 1.050 57 D CA -0.368 53.650 54.000 0.030 0.000 0.857 57 D CB 1.903 42.731 40.800 0.048 0.000 1.169 57 D HN 0.471 nan 8.370 nan 0.000 0.453 58 L N 2.294 123.538 121.223 0.034 0.000 2.408 58 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 58 L C -1.603 175.288 176.870 0.036 0.000 0.986 58 L CA -0.534 54.329 54.840 0.038 0.000 0.820 58 L CB 1.713 43.793 42.059 0.036 0.000 1.303 58 L HN 0.286 nan 8.230 nan 0.000 0.411 59 I N 3.999 124.587 120.570 0.030 0.000 2.382 59 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 59 I C -0.458 175.667 176.117 0.013 0.000 1.002 59 I CA -0.702 60.610 61.300 0.020 0.000 1.135 59 I CB 1.582 39.584 38.000 0.003 0.000 1.288 59 I HN 0.588 nan 8.210 nan 0.000 0.448 60 K N 7.518 127.927 120.400 0.015 0.000 2.299 60 K HA 0.569 4.889 4.320 -0.000 0.000 0.268 60 K C -0.876 175.722 176.600 -0.004 0.000 1.075 60 K CA -0.368 55.926 56.287 0.012 0.000 0.936 60 K CB 0.770 33.282 32.500 0.020 0.000 1.228 60 K HN 0.539 nan 8.250 nan 0.000 0.454 61 I N 2.450 123.009 120.570 -0.018 0.000 2.330 61 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 61 I C 0.051 176.123 176.117 -0.076 0.000 1.001 61 I CA -0.871 60.404 61.300 -0.042 0.000 1.193 61 I CB 1.469 39.439 38.000 -0.049 0.000 1.345 61 I HN 0.510 nan 8.210 nan 0.000 0.461 62 E N 6.066 126.218 120.200 -0.080 0.000 2.223 62 E HA 0.147 4.497 4.350 -0.000 0.000 0.282 62 E C 0.149 176.641 176.600 -0.180 0.000 1.046 62 E CA -0.047 56.287 56.400 -0.110 0.000 0.857 62 E CB 0.341 29.998 29.700 -0.072 0.000 1.055 62 E HN 0.715 nan 8.360 nan 0.000 0.409 63 N N 1.982 120.512 118.700 -0.283 0.000 2.863 63 N HA -0.164 4.576 4.740 -0.000 0.000 0.245 63 N C -1.278 173.914 175.510 -0.530 0.000 1.001 63 N CA 1.566 54.373 53.050 -0.406 0.000 0.901 63 N CB -0.701 37.645 38.487 -0.236 0.000 1.124 63 N HN 0.519 nan 8.380 nan 0.000 0.582 64 T N -0.123 114.157 114.554 -0.457 0.000 2.895 64 T HA 0.650 5.000 4.350 -0.000 0.000 0.283 64 T C -0.565 173.899 174.700 -0.393 0.000 1.014 64 T CA -0.258 61.625 62.100 -0.363 0.000 1.037 64 T CB 1.278 70.056 68.868 -0.149 0.000 1.006 64 T HN 0.024 nan 8.240 nan 0.000 0.468 65 F N 1.426 121.366 119.950 -0.016 0.000 2.518 65 F HA 0.426 4.953 4.527 0.000 0.000 0.323 65 F C 0.155 175.947 175.800 -0.014 0.000 1.129 65 F CA -1.730 56.258 58.000 -0.019 0.000 0.920 65 F CB 1.129 40.120 39.000 -0.016 0.000 1.160 65 F HN 0.271 nan 8.300 nan 0.000 0.440 66 L N 3.094 124.424 121.223 0.178 0.000 2.540 66 L HA 0.047 4.387 4.340 -0.000 0.000 0.276 66 L C 0.573 177.496 176.870 0.090 0.000 1.212 66 L CA 0.337 55.227 54.840 0.082 0.000 0.893 66 L CB 0.401 42.471 42.059 0.017 0.000 1.138 66 L HN 0.656 nan 8.230 nan 0.000 0.491 67 S N 2.636 118.396 115.700 0.100 0.000 2.558 67 S HA -0.040 4.430 4.470 -0.000 0.000 0.287 67 S C 0.982 175.621 174.600 0.065 0.000 1.321 67 S CA -0.459 57.793 58.200 0.087 0.000 1.048 67 S CB 0.640 63.901 63.200 0.100 0.000 0.844 67 S HN 0.621 nan 8.310 nan 0.000 0.512 68 E N 1.062 121.286 120.200 0.040 0.000 2.516 68 E HA -0.041 4.309 4.350 -0.000 0.000 0.199 68 E C 0.385 177.002 176.600 0.028 0.000 1.069 68 E CA 0.820 57.233 56.400 0.022 0.000 0.876 68 E CB -0.079 29.624 29.700 0.005 0.000 0.843 68 E HN 0.651 nan 8.360 nan 0.000 0.530 69 D N 0.007 120.433 120.400 0.044 0.000 2.394 69 D HA 0.034 4.674 4.640 -0.000 0.000 0.226 69 D C 1.631 177.977 176.300 0.078 0.000 0.990 69 D CA 0.243 54.269 54.000 0.043 0.000 0.902 69 D CB 0.164 40.983 40.800 0.032 0.000 1.038 69 D HN 0.047 nan 8.370 nan 0.000 0.499 70 Q N -0.022 119.860 119.800 0.137 0.000 2.197 70 Q HA -0.123 4.217 4.340 -0.000 0.000 0.207 70 Q C 1.712 177.891 176.000 0.298 0.000 0.984 70 Q CA 0.919 56.910 55.803 0.312 0.000 0.869 70 Q CB 0.232 29.218 28.738 0.413 0.000 0.906 70 Q HN 0.231 nan 8.270 nan 0.000 0.426 71 V N 0.858 120.847 119.914 0.125 0.000 3.041 71 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 71 V C 1.059 177.179 176.094 0.044 0.000 1.105 71 V CA 1.230 63.566 62.300 0.060 0.000 1.125 71 V CB -0.187 31.643 31.823 0.013 0.000 0.730 71 V HN 0.258 nan 8.190 nan 0.000 0.479 72 D N 0.394 120.818 120.400 0.041 0.000 2.234 72 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 72 D C 2.245 178.526 176.300 -0.032 0.000 0.962 72 D CA 0.960 54.962 54.000 0.002 0.000 0.855 72 D CB -0.044 40.757 40.800 0.002 0.000 0.951 72 D HN 0.633 nan 8.370 nan 0.000 0.500 73 Q N 0.464 120.245 119.800 -0.031 0.000 2.408 73 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 73 Q C 1.903 177.747 176.000 -0.261 0.000 0.919 73 Q CA 0.116 55.816 55.803 -0.173 0.000 0.932 73 Q CB -0.048 28.560 28.738 -0.216 0.000 1.058 73 Q HN 0.259 nan 8.270 nan 0.000 0.517 74 L N 0.426 121.658 121.223 0.015 0.000 2.395 74 L HA 0.224 4.564 4.340 -0.000 0.000 0.218 74 L C 2.183 179.051 176.870 -0.002 0.000 1.130 74 L CA 1.251 56.137 54.840 0.078 0.000 0.826 74 L CB -0.226 41.912 42.059 0.132 0.000 0.941 74 L HN 0.214 nan 8.230 nan 0.000 0.451 75 A N -0.187 122.608 122.820 -0.043 0.000 2.024 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 75 A C 2.098 179.644 177.584 -0.064 0.000 1.164 75 A CA 2.040 54.050 52.037 -0.044 0.000 0.643 75 A CB -0.582 18.389 19.000 -0.047 0.000 0.806 75 A HN 0.511 nan 8.150 nan 0.000 0.451 76 L N -2.335 118.812 121.223 -0.126 0.000 2.130 76 L HA 0.006 4.346 4.340 -0.000 0.000 0.200 76 L C 2.458 179.356 176.870 0.047 0.000 1.075 76 L CA 0.957 55.726 54.840 -0.118 0.000 0.768 76 L CB -0.500 41.429 42.059 -0.218 0.000 0.933 76 L HN 0.401 nan 8.230 nan 0.000 0.451 77 Y N 0.060 120.390 120.300 0.050 0.000 2.114 77 Y HA 0.067 4.617 4.550 0.000 0.000 0.284 77 Y C 1.377 177.309 175.900 0.055 0.000 1.143 77 Y CA 0.264 58.405 58.100 0.068 0.000 1.135 77 Y CB -0.819 37.711 38.460 0.117 0.000 0.980 77 Y HN 0.093 nan 8.280 nan 0.000 0.499 78 A N 0.819 123.768 122.820 0.215 0.000 2.763 78 A HA 0.394 4.714 4.320 -0.000 0.000 0.325 78 A C -1.951 175.678 177.584 0.075 0.000 1.209 78 A CA -1.171 50.945 52.037 0.131 0.000 0.764 78 A CB 0.465 19.543 19.000 0.130 0.000 1.120 78 A HN 0.038 nan 8.150 nan 0.000 0.463 79 P HA -0.180 nan 4.420 nan 0.000 0.221 79 P C 0.977 178.290 177.300 0.022 0.000 1.150 79 P CA 1.017 64.127 63.100 0.018 0.000 0.800 79 P CB 0.299 31.999 31.700 -0.000 0.000 0.787 80 Q N -0.394 119.435 119.800 0.047 0.000 2.360 80 Q HA 0.208 4.548 4.340 -0.000 0.000 0.202 80 Q C 0.592 176.648 176.000 0.093 0.000 0.915 80 Q CA 0.028 55.871 55.803 0.068 0.000 0.943 80 Q CB -0.267 28.525 28.738 0.089 0.000 1.064 80 Q HN 0.014 nan 8.270 nan 0.000 0.511 81 A N 1.203 124.068 122.820 0.074 0.000 2.354 81 A HA 0.502 4.822 4.320 -0.000 0.000 0.269 81 A C -0.432 177.150 177.584 -0.004 0.000 1.109 81 A CA -0.134 51.952 52.037 0.081 0.000 0.800 81 A CB 1.142 20.186 19.000 0.073 0.000 1.045 81 A HN 0.177 nan 8.150 nan 0.000 0.489 82 T N 0.468 115.002 114.554 -0.033 0.000 2.885 82 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 82 T C -0.993 173.684 174.700 -0.038 0.000 1.019 82 T CA -0.219 61.820 62.100 -0.101 0.000 1.010 82 T CB 1.158 69.868 68.868 -0.263 0.000 1.022 82 T HN 1.532 nan 8.240 nan 0.000 0.466 83 V N 5.268 125.158 119.914 -0.041 0.000 2.407 83 V HA 0.622 4.742 4.120 -0.000 0.000 0.291 83 V C -1.205 174.882 176.094 -0.013 0.000 1.018 83 V CA -0.869 61.419 62.300 -0.020 0.000 0.842 83 V CB 1.380 33.187 31.823 -0.027 0.000 0.996 83 V HN 0.853 nan 8.190 nan 0.000 0.426 84 N N 6.777 125.483 118.700 0.010 0.000 2.485 84 N HA 0.413 5.153 4.740 -0.000 0.000 0.243 84 N C -0.299 175.236 175.510 0.043 0.000 0.987 84 N CA -0.314 52.746 53.050 0.017 0.000 0.940 84 N CB 1.270 39.775 38.487 0.029 0.000 1.122 84 N HN 0.700 nan 8.380 nan 0.000 0.509 85 R N 1.889 122.400 120.500 0.019 0.000 2.543 85 R HA 0.401 4.741 4.340 -0.000 0.000 0.277 85 R C -0.019 176.326 176.300 0.074 0.000 1.074 85 R CA 0.033 56.156 56.100 0.038 0.000 1.076 85 R CB 0.837 31.061 30.300 -0.128 0.000 0.993 85 R HN 0.473 nan 8.270 nan 0.000 0.459 86 I N 1.283 121.965 120.570 0.187 0.000 2.569 86 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 86 I C -1.036 175.170 176.117 0.147 0.000 1.088 86 I CA -0.619 60.754 61.300 0.122 0.000 1.047 86 I CB 2.428 40.483 38.000 0.090 0.000 1.237 86 I HN 0.547 nan 8.210 nan 0.000 0.421 87 D N 4.948 125.392 120.400 0.072 0.000 2.738 87 D HA 0.256 4.896 4.640 -0.000 0.000 0.237 87 D C -0.106 176.193 176.300 -0.001 0.000 1.123 87 D CA -0.197 53.831 54.000 0.048 0.000 0.856 87 D CB 1.443 42.274 40.800 0.052 0.000 1.552 87 D HN 0.509 nan 8.370 nan 0.000 0.480 88 N N 3.596 122.252 118.700 -0.073 0.000 2.666 88 N HA -0.303 4.437 4.740 -0.000 0.000 0.274 88 N C -0.622 174.935 175.510 0.077 0.000 1.043 88 N CA 0.517 53.524 53.050 -0.072 0.000 0.782 88 N CB -0.525 38.005 38.487 0.071 0.000 0.912 88 N HN 0.624 nan 8.380 nan 0.000 0.556 89 Y N -2.978 117.345 120.300 0.038 0.000 3.617 89 Y HA -0.280 4.270 4.550 -0.000 0.000 0.215 89 Y C 0.461 176.380 175.900 0.032 0.000 1.178 89 Y CA 1.236 59.358 58.100 0.036 0.000 1.517 89 Y CB -1.318 37.161 38.460 0.032 0.000 1.457 89 Y HN 0.384 nan 8.280 nan 0.000 0.615 90 E N -1.124 119.142 120.200 0.110 0.000 2.352 90 E HA 0.430 4.780 4.350 -0.000 0.000 0.280 90 E C -0.438 176.193 176.600 0.053 0.000 0.930 90 E CA -0.946 55.503 56.400 0.082 0.000 0.765 90 E CB 2.026 31.770 29.700 0.074 0.000 1.219 90 E HN -0.154 nan 8.360 nan 0.000 0.434 91 V N 4.155 124.094 119.914 0.043 0.000 2.021 91 V HA -0.107 4.013 4.120 -0.000 0.000 0.239 91 V C 1.962 178.062 176.094 0.009 0.000 1.773 91 V CA 1.054 63.370 62.300 0.028 0.000 1.686 91 V CB -1.847 29.990 31.823 0.022 0.000 1.533 91 V HN 0.558 nan 8.190 nan 0.000 0.481 92 V N 0.002 119.919 119.914 0.006 0.000 2.407 92 V HA 0.064 4.184 4.120 -0.000 0.000 0.248 92 V C 1.202 177.273 176.094 -0.038 0.000 1.055 92 V CA 1.476 63.767 62.300 -0.015 0.000 1.049 92 V CB -0.835 30.976 31.823 -0.020 0.000 0.662 92 V HN 0.609 nan 8.190 nan 0.000 0.455 93 G N -0.249 108.519 108.800 -0.053 0.000 2.448 93 G HA2 0.645 4.605 3.960 -0.000 0.000 0.324 93 G HA3 0.645 4.605 3.960 -0.000 0.000 0.324 93 G C -1.134 173.736 174.900 -0.049 0.000 1.203 93 G CA -0.692 44.366 45.100 -0.070 0.000 0.954 93 G HN 0.092 nan 8.290 nan 0.000 0.480 94 K N 1.054 121.425 120.400 -0.048 0.000 2.579 94 K HA 0.583 4.903 4.320 -0.000 0.000 0.250 94 K C -0.806 175.766 176.600 -0.046 0.000 0.952 94 K CA -0.509 55.753 56.287 -0.042 0.000 0.857 94 K CB 1.620 34.099 32.500 -0.035 0.000 1.123 94 K HN 0.442 nan 8.250 nan 0.000 0.433 95 S N 1.531 117.202 115.700 -0.048 0.000 2.634 95 S HA 0.700 5.170 4.470 -0.000 0.000 0.296 95 S C -1.093 173.478 174.600 -0.049 0.000 1.104 95 S CA -0.754 57.418 58.200 -0.046 0.000 0.920 95 S CB 2.264 65.437 63.200 -0.045 0.000 1.111 95 S HN 0.425 nan 8.310 nan 0.000 0.493 96 R N 1.935 122.409 120.500 -0.044 0.000 2.584 96 R HA 0.515 4.855 4.340 -0.000 0.000 0.276 96 R C -2.997 173.283 176.300 -0.034 0.000 1.046 96 R CA -1.689 54.384 56.100 -0.046 0.000 0.906 96 R CB 1.006 31.273 30.300 -0.054 0.000 1.215 96 R HN 0.384 nan 8.270 nan 0.000 0.449 97 P HA 0.192 nan 4.420 nan 0.000 0.275 97 P C -0.746 176.539 177.300 -0.024 0.000 1.276 97 P CA -0.116 62.971 63.100 -0.022 0.000 0.782 97 P CB 1.317 33.007 31.700 -0.017 0.000 0.851 98 S N 3.040 118.727 115.700 -0.023 0.000 2.617 98 S HA 0.327 4.797 4.470 -0.000 0.000 0.283 98 S C 0.138 174.723 174.600 -0.025 0.000 1.189 98 S CA -0.724 57.462 58.200 -0.023 0.000 1.036 98 S CB 0.382 63.570 63.200 -0.020 0.000 1.014 98 S HN 0.317 nan 8.310 nan 0.000 0.522 99 L N 5.772 126.978 121.223 -0.028 0.000 2.597 99 L HA 0.196 4.536 4.340 -0.000 0.000 0.271 99 L C -1.487 175.371 176.870 -0.019 0.000 1.157 99 L CA -0.855 53.967 54.840 -0.030 0.000 0.928 99 L CB -0.438 41.602 42.059 -0.032 0.000 1.216 99 L HN 0.541 nan 8.230 nan 0.000 0.481 100 P HA 0.071 nan 4.420 nan 0.000 0.280 100 P C 0.467 177.767 177.300 -0.000 0.000 1.278 100 P CA -0.305 62.790 63.100 -0.009 0.000 0.787 100 P CB 1.247 32.942 31.700 -0.008 0.000 1.163 101 E N -0.546 119.656 120.200 0.004 0.000 2.030 101 E HA -0.024 4.326 4.350 -0.000 0.000 0.189 101 E C 0.981 177.595 176.600 0.022 0.000 0.974 101 E CA 1.211 57.616 56.400 0.009 0.000 0.807 101 E CB -0.013 29.689 29.700 0.003 0.000 0.771 101 E HN 0.486 nan 8.360 nan 0.000 0.451 102 R N -0.048 120.467 120.500 0.024 0.000 2.725 102 R HA 0.566 4.906 4.340 -0.000 0.000 0.277 102 R C -0.971 175.359 176.300 0.049 0.000 0.987 102 R CA -0.732 55.395 56.100 0.047 0.000 0.901 102 R CB 1.141 31.458 30.300 0.028 0.000 1.207 102 R HN 0.109 nan 8.270 nan 0.000 0.463 103 I N 1.388 122.012 120.570 0.090 0.000 2.509 103 I HA 0.559 4.729 4.170 -0.000 0.000 0.293 103 I C -1.854 174.336 176.117 0.122 0.000 1.020 103 I CA -0.656 60.689 61.300 0.076 0.000 1.088 103 I CB 2.251 40.276 38.000 0.043 0.000 1.267 103 I HN 0.850 nan 8.210 nan 0.000 0.430 104 D N 4.018 124.461 120.400 0.072 0.000 2.547 104 D HA 0.450 5.090 4.640 -0.000 0.000 0.231 104 D C -0.285 176.045 176.300 0.051 0.000 1.099 104 D CA -0.628 53.417 54.000 0.076 0.000 0.901 104 D CB 1.336 42.160 40.800 0.040 0.000 1.478 104 D HN 0.776 nan 8.370 nan 0.000 0.471 105 N N -1.715 117.019 118.700 0.057 0.000 2.909 105 N HA -0.217 4.523 4.740 -0.000 0.000 0.242 105 N C 0.593 176.115 175.510 0.019 0.000 0.975 105 N CA 1.283 54.350 53.050 0.029 0.000 0.921 105 N CB -0.629 37.863 38.487 0.009 0.000 1.112 105 N HN 0.394 nan 8.380 nan 0.000 0.581 106 V N -4.609 115.329 119.914 0.039 0.000 3.350 106 V HA 0.399 4.519 4.120 -0.000 0.000 0.246 106 V C 0.804 176.923 176.094 0.041 0.000 1.363 106 V CA -0.116 62.191 62.300 0.012 0.000 1.162 106 V CB 0.266 32.068 31.823 -0.034 0.000 0.947 106 V HN 0.068 nan 8.190 nan 0.000 0.454 107 L N 1.454 122.729 121.223 0.087 0.000 2.439 107 L HA 0.628 4.968 4.340 -0.000 0.000 0.259 107 L C -0.543 176.410 176.870 0.137 0.000 1.129 107 L CA -0.615 54.259 54.840 0.056 0.000 0.803 107 L CB 1.785 43.796 42.059 -0.080 0.000 1.161 107 L HN 0.074 nan 8.230 nan 0.000 0.462 108 V N 0.457 120.400 119.914 0.048 0.000 2.483 108 V HA 0.132 4.252 4.120 -0.000 0.000 0.297 108 V C -0.082 176.082 176.094 0.116 0.000 1.027 108 V CA -0.823 61.523 62.300 0.077 0.000 0.855 108 V CB 1.784 33.609 31.823 0.003 0.000 0.995 108 V HN 0.916 nan 8.190 nan 0.000 0.424 109 C N 9.197 128.668 119.300 0.284 0.000 2.662 109 C HA 0.192 4.652 4.460 -0.000 0.000 0.402 109 C C 0.054 175.081 174.990 0.061 0.000 1.397 109 C CA -0.779 58.431 59.018 0.320 0.000 1.575 109 C CB -0.009 27.921 27.740 0.318 0.000 2.406 109 C HN 0.826 nan 8.230 nan 0.000 0.609 110 P HA -0.126 nan 4.420 nan 0.000 0.222 110 P C 0.218 177.430 177.300 -0.146 0.000 1.147 110 P CA 0.963 63.877 63.100 -0.309 0.000 0.790 110 P CB -0.256 31.079 31.700 -0.609 0.000 0.780 111 N N 0.941 119.605 118.700 -0.060 0.000 2.427 111 N HA -0.018 4.722 4.740 -0.000 0.000 0.269 111 N C 1.204 176.732 175.510 0.030 0.000 1.235 111 N CA 0.333 53.461 53.050 0.130 0.000 0.934 111 N CB 0.310 38.997 38.487 0.333 0.000 1.121 111 N HN -0.046 nan 8.380 nan 0.000 0.480 112 S N 3.114 118.745 115.700 -0.115 0.000 2.368 112 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 112 S C 1.404 175.788 174.600 -0.360 0.000 1.030 112 S CA 1.070 59.056 58.200 -0.357 0.000 0.999 112 S CB -0.423 62.659 63.200 -0.196 0.000 0.844 112 S HN 0.696 nan 8.310 nan 0.000 0.459 113 N N 0.626 119.257 118.700 -0.116 0.000 2.501 113 N HA 0.088 4.828 4.740 -0.000 0.000 0.195 113 N C -0.179 175.350 175.510 0.032 0.000 1.213 113 N CA -0.084 52.940 53.050 -0.043 0.000 0.864 113 N CB -0.468 38.018 38.487 -0.001 0.000 0.999 113 N HN 0.532 nan 8.380 nan 0.000 0.454 114 C N 0.120 119.479 119.300 0.099 0.000 2.585 114 C HA 0.177 4.637 4.460 -0.000 0.000 0.406 114 C C 2.175 177.299 174.990 0.223 0.000 1.312 114 C CA -0.885 58.272 59.018 0.231 0.000 1.924 114 C CB -1.051 26.913 27.740 0.373 0.000 2.578 114 C HN 0.503 nan 8.230 nan 0.000 0.580 115 I N 5.023 125.631 120.570 0.064 0.000 2.264 115 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 115 I C 2.631 178.680 176.117 -0.112 0.000 1.111 115 I CA 2.575 63.854 61.300 -0.034 0.000 1.382 115 I CB -0.493 37.448 38.000 -0.097 0.000 1.060 115 I HN 0.919 nan 8.210 nan 0.000 0.418 116 S N 0.046 115.588 115.700 -0.263 0.000 2.400 116 S HA -0.340 4.130 4.470 -0.000 0.000 0.234 116 S C 2.065 176.521 174.600 -0.241 0.000 1.049 116 S CA 1.836 59.805 58.200 -0.385 0.000 1.039 116 S CB -1.251 61.706 63.200 -0.405 0.000 0.856 116 S HN 0.664 nan 8.310 nan 0.000 0.465 117 H N 2.084 121.096 119.070 -0.096 0.000 2.253 117 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 117 H C 2.874 178.164 175.328 -0.063 0.000 1.064 117 H CA 1.473 57.486 56.048 -0.058 0.000 1.264 117 H CB -1.014 28.727 29.762 -0.035 0.000 1.371 117 H HN 0.607 nan 8.280 nan 0.000 0.493 118 A N 1.830 124.706 122.820 0.094 0.000 1.883 118 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 118 A C 1.387 178.960 177.584 -0.018 0.000 1.186 118 A CA 1.077 53.129 52.037 0.024 0.000 0.624 118 A CB -0.192 18.814 19.000 0.011 0.000 0.822 118 A HN 0.303 nan 8.150 nan 0.000 0.444 119 E N -0.260 119.908 120.200 -0.054 0.000 2.345 119 E HA 0.292 4.642 4.350 -0.000 0.000 0.259 119 E C -2.453 174.096 176.600 -0.084 0.000 1.117 119 E CA -2.045 54.309 56.400 -0.075 0.000 0.913 119 E CB 0.247 29.880 29.700 -0.111 0.000 1.057 119 E HN 0.176 nan 8.360 nan 0.000 0.432 120 P HA 0.128 nan 4.420 nan 0.000 0.241 120 P C -0.711 176.553 177.300 -0.060 0.000 1.780 120 P CA -0.097 62.971 63.100 -0.054 0.000 1.111 120 P CB 0.028 31.709 31.700 -0.032 0.000 1.852 121 V N -0.614 119.247 119.914 -0.089 0.000 3.167 121 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 121 V C 0.024 176.092 176.094 -0.043 0.000 1.207 121 V CA -1.150 61.114 62.300 -0.061 0.000 1.059 121 V CB 1.687 33.459 31.823 -0.085 0.000 1.079 121 V HN 0.136 nan 8.190 nan 0.000 0.446 122 S N 1.864 117.573 115.700 0.015 0.000 2.475 122 S HA 0.492 4.962 4.470 -0.000 0.000 0.281 122 S C 0.492 175.134 174.600 0.071 0.000 1.198 122 S CA -0.193 58.025 58.200 0.029 0.000 1.063 122 S CB 0.966 64.185 63.200 0.031 0.000 0.972 122 S HN 1.268 nan 8.310 nan 0.000 0.486 123 S N 2.795 118.524 115.700 0.049 0.000 2.586 123 S HA 0.343 4.813 4.470 -0.000 0.000 0.256 123 S C 0.217 174.835 174.600 0.031 0.000 1.392 123 S CA -0.494 57.739 58.200 0.055 0.000 0.983 123 S CB 0.395 63.680 63.200 0.142 0.000 0.897 123 S HN 0.679 nan 8.310 nan 0.000 0.566 124 S N 0.453 116.066 115.700 -0.145 0.000 2.546 124 S HA 0.489 4.959 4.470 -0.000 0.000 0.303 124 S C -1.806 172.575 174.600 -0.366 0.000 1.067 124 S CA -0.726 57.399 58.200 -0.124 0.000 0.944 124 S CB -0.261 62.870 63.200 -0.116 0.000 1.155 124 S HN 0.554 nan 8.310 nan 0.000 0.449 125 F N 2.263 122.237 119.950 0.041 0.000 2.538 125 F HA 0.824 5.351 4.527 -0.000 0.000 0.325 125 F C 0.570 176.385 175.800 0.025 0.000 1.066 125 F CA -0.735 57.298 58.000 0.056 0.000 0.946 125 F CB 1.746 40.805 39.000 0.099 0.000 1.199 125 F HN 0.627 nan 8.300 nan 0.000 0.473 126 A N 1.240 124.175 122.820 0.191 0.000 2.290 126 A HA 0.658 4.978 4.320 -0.000 0.000 0.310 126 A C -0.929 176.726 177.584 0.119 0.000 1.202 126 A CA -0.609 51.492 52.037 0.105 0.000 0.837 126 A CB 0.364 19.392 19.000 0.047 0.000 1.139 126 A HN 0.568 nan 8.150 nan 0.000 0.509 127 V N 3.379 123.342 119.914 0.081 0.000 2.284 127 V HA 0.434 4.554 4.120 -0.000 0.000 0.260 127 V C 0.041 176.158 176.094 0.038 0.000 1.084 127 V CA -0.577 61.760 62.300 0.061 0.000 0.894 127 V CB -0.549 31.297 31.823 0.038 0.000 1.119 127 V HN 0.930 nan 8.190 nan 0.000 0.484 128 R N 2.303 122.828 120.500 0.043 0.000 2.494 128 R HA 0.664 5.004 4.340 -0.000 0.000 0.305 128 R C -0.547 175.771 176.300 0.032 0.000 0.959 128 R CA -0.954 55.164 56.100 0.029 0.000 0.864 128 R CB 1.402 31.716 30.300 0.024 0.000 1.159 128 R HN 0.500 nan 8.270 nan 0.000 0.446 129 K N 2.527 122.940 120.400 0.021 0.000 2.312 129 K HA 0.147 4.467 4.320 -0.000 0.000 0.287 129 K C 0.203 176.818 176.600 0.026 0.000 1.062 129 K CA -0.420 55.881 56.287 0.023 0.000 0.934 129 K CB 0.937 33.443 32.500 0.010 0.000 1.027 129 K HN 0.697 nan 8.250 nan 0.000 0.478 130 R N 3.385 123.908 120.500 0.038 0.000 2.029 130 R HA 0.144 4.484 4.340 -0.000 0.000 0.210 130 R C 0.787 177.104 176.300 0.028 0.000 1.272 130 R CA 1.944 58.064 56.100 0.033 0.000 0.998 130 R CB -0.083 30.242 30.300 0.042 0.000 0.823 130 R HN 0.782 nan 8.270 nan 0.000 0.481 131 A N -2.217 120.623 122.820 0.033 0.000 1.996 131 A HA 0.245 4.565 4.320 -0.000 0.000 0.185 131 A C 0.403 178.008 177.584 0.034 0.000 1.803 131 A CA 0.286 52.340 52.037 0.028 0.000 1.335 131 A CB 0.394 19.409 19.000 0.024 0.000 1.486 131 A HN 0.514 nan 8.150 nan 0.000 0.408 132 N N -0.002 118.729 118.700 0.051 0.000 1.986 132 N HA 0.257 4.997 4.740 -0.000 0.000 0.227 132 N C -1.351 174.226 175.510 0.113 0.000 1.387 132 N CA 0.408 53.497 53.050 0.064 0.000 0.810 132 N CB 1.056 39.574 38.487 0.052 0.000 1.140 132 N HN 0.550 nan 8.380 nan 0.000 0.504 133 D N -0.153 120.322 120.400 0.125 0.000 2.720 133 D HA 0.165 4.805 4.640 -0.000 0.000 0.239 133 D C -1.059 175.366 176.300 0.209 0.000 1.218 133 D CA -0.908 53.240 54.000 0.247 0.000 0.748 133 D CB 1.113 42.088 40.800 0.293 0.000 1.387 133 D HN -0.128 nan 8.370 nan 0.000 0.438 134 I N -0.470 120.253 120.570 0.255 0.000 2.474 134 I HA 0.633 4.803 4.170 -0.000 0.000 0.287 134 I C 0.134 176.375 176.117 0.207 0.000 1.048 134 I CA -0.713 60.673 61.300 0.144 0.000 1.383 134 I CB 0.222 38.238 38.000 0.026 0.000 1.412 134 I HN 0.638 nan 8.210 nan 0.000 0.531 135 A N 7.729 130.622 122.820 0.123 0.000 2.301 135 A HA 0.787 5.107 4.320 -0.000 0.000 0.312 135 A C -0.354 177.299 177.584 0.115 0.000 1.182 135 A CA -0.660 51.441 52.037 0.106 0.000 0.826 135 A CB 0.844 19.881 19.000 0.062 0.000 1.134 135 A HN 0.773 nan 8.150 nan 0.000 0.501 136 L N 2.104 123.420 121.223 0.154 0.000 2.349 136 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 136 L C 0.056 177.144 176.870 0.363 0.000 0.996 136 L CA -0.499 54.485 54.840 0.240 0.000 0.825 136 L CB 1.778 43.910 42.059 0.122 0.000 1.243 136 L HN 0.707 nan 8.230 nan 0.000 0.412 137 K N 2.277 122.859 120.400 0.304 0.000 2.240 137 K HA 0.292 4.612 4.320 -0.000 0.000 0.271 137 K C -0.514 176.226 176.600 0.232 0.000 1.018 137 K CA -0.521 55.885 56.287 0.198 0.000 0.874 137 K CB 1.442 33.961 32.500 0.032 0.000 1.098 137 K HN 0.705 nan 8.250 nan 0.000 0.458 138 C N 5.114 124.564 119.300 0.250 0.000 2.633 138 C HA 0.039 4.499 4.460 -0.000 0.000 0.415 138 C C 1.867 176.727 174.990 -0.217 0.000 1.393 138 C CA 0.037 58.884 59.018 -0.285 0.000 1.700 138 C CB -0.441 27.334 27.740 0.058 0.000 2.541 138 C HN 1.074 nan 8.230 nan 0.000 0.603 139 K N 3.430 123.608 120.400 -0.371 0.000 2.211 139 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 139 K C 0.629 176.958 176.600 -0.452 0.000 1.047 139 K CA 2.121 58.169 56.287 -0.399 0.000 0.935 139 K CB -0.104 32.064 32.500 -0.554 0.000 0.728 139 K HN 0.910 nan 8.250 nan 0.000 0.452 140 Y N -0.159 120.071 120.300 -0.116 0.000 2.259 140 Y HA -0.051 4.499 4.550 0.000 0.000 0.285 140 Y C 2.742 178.632 175.900 -0.016 0.000 1.130 140 Y CA 0.605 58.673 58.100 -0.055 0.000 1.144 140 Y CB -0.614 37.818 38.460 -0.046 0.000 1.093 140 Y HN 0.300 nan 8.280 nan 0.000 0.507 141 C N 0.265 119.685 119.300 0.199 0.000 2.449 141 C HA 0.046 4.506 4.460 -0.000 0.000 0.283 141 C C 1.057 176.095 174.990 0.079 0.000 1.453 141 C CA 0.245 59.352 59.018 0.148 0.000 1.779 141 C CB -1.424 26.440 27.740 0.207 0.000 1.779 141 C HN 0.694 nan 8.230 nan 0.000 0.546 142 E N 0.008 120.230 120.200 0.037 0.000 3.170 142 E HA -0.199 4.151 4.350 -0.000 0.000 0.284 142 E C -0.401 176.164 176.600 -0.059 0.000 0.967 142 E CA 0.815 57.204 56.400 -0.019 0.000 0.919 142 E CB -0.925 28.763 29.700 -0.020 0.000 1.469 142 E HN 0.798 nan 8.360 nan 0.000 0.444 143 K N 1.073 121.428 120.400 -0.074 0.000 2.144 143 K HA 0.380 4.700 4.320 -0.000 0.000 0.270 143 K C 0.059 176.269 176.600 -0.649 0.000 1.005 143 K CA -0.264 55.835 56.287 -0.314 0.000 0.932 143 K CB 1.336 33.682 32.500 -0.256 0.000 1.021 143 K HN 0.056 nan 8.250 nan 0.000 0.462 144 E N 2.367 122.142 120.200 -0.708 0.000 2.158 144 E HA 0.325 4.675 4.350 -0.000 0.000 0.271 144 E C -1.416 174.761 176.600 -0.706 0.000 0.911 144 E CA -0.575 55.495 56.400 -0.551 0.000 0.767 144 E CB 0.697 30.272 29.700 -0.207 0.000 1.120 144 E HN 0.305 nan 8.360 nan 0.000 0.405 145 F N 1.103 121.107 119.950 0.089 0.000 2.561 145 F HA 0.373 4.900 4.527 0.000 0.000 0.321 145 F C 0.529 176.333 175.800 0.006 0.000 1.065 145 F CA -1.214 56.808 58.000 0.037 0.000 0.934 145 F CB 1.693 40.708 39.000 0.024 0.000 1.215 145 F HN 0.191 nan 8.300 nan 0.000 0.471 146 S N 0.086 115.878 115.700 0.154 0.000 2.548 146 S HA 0.069 4.539 4.470 -0.000 0.000 0.277 146 S C 1.225 175.808 174.600 -0.030 0.000 1.315 146 S CA -0.336 57.892 58.200 0.047 0.000 1.050 146 S CB -0.022 63.160 63.200 -0.030 0.000 0.918 146 S HN 0.818 nan 8.310 nan 0.000 0.497 147 H N 3.758 122.849 119.070 0.036 0.000 2.496 147 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 147 H C 1.633 176.967 175.328 0.009 0.000 1.107 147 H CA 2.403 58.455 56.048 0.006 0.000 1.263 147 H CB -0.448 29.322 29.762 0.015 0.000 1.369 147 H HN 0.645 nan 8.280 nan 0.000 0.541 148 N N -0.063 118.192 118.700 -0.741 0.000 2.142 148 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 148 N C 2.030 177.447 175.510 -0.156 0.000 1.023 148 N CA 1.993 54.805 53.050 -0.397 0.000 0.852 148 N CB 0.056 38.311 38.487 -0.387 0.000 0.998 148 N HN 0.429 nan 8.380 nan 0.000 0.424 149 V N -2.554 117.282 119.914 -0.130 0.000 2.488 149 V HA 0.022 4.142 4.120 -0.000 0.000 0.246 149 V C 1.790 177.811 176.094 -0.121 0.000 1.046 149 V CA 1.092 63.340 62.300 -0.087 0.000 1.053 149 V CB -0.670 31.130 31.823 -0.037 0.000 0.679 149 V HN 0.026 nan 8.190 nan 0.000 0.458 150 V N 0.520 120.349 119.914 -0.142 0.000 3.305 150 V HA 0.052 4.172 4.120 -0.000 0.000 0.269 150 V C 2.095 178.096 176.094 -0.155 0.000 1.157 150 V CA 1.263 63.417 62.300 -0.244 0.000 1.157 150 V CB -0.695 30.902 31.823 -0.376 0.000 0.772 150 V HN 0.503 nan 8.190 nan 0.000 0.498 151 L N 0.490 121.673 121.223 -0.066 0.000 2.653 151 L HA 0.382 4.722 4.340 -0.000 0.000 0.232 151 L C 0.817 177.670 176.870 -0.029 0.000 1.169 151 L CA 0.037 54.878 54.840 0.002 0.000 0.951 151 L CB -0.019 42.085 42.059 0.076 0.000 1.181 151 L HN 0.312 nan 8.230 nan 0.000 0.460 152 A N 0.272 123.058 122.820 -0.057 0.000 2.483 152 A HA 0.550 4.870 4.320 -0.000 0.000 0.308 152 A C -0.605 176.946 177.584 -0.055 0.000 1.291 152 A CA -0.480 51.526 52.037 -0.052 0.000 0.774 152 A CB 0.376 19.346 19.000 -0.051 0.000 1.134 152 A HN 0.322 nan 8.150 nan 0.000 0.471 153 N N 0.000 118.676 118.700 -0.040 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 153 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667