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 2ql8_1_B DATA FIRST_RESID 2 DATA SEQUENCE QDERWNHPLY TTTAINDEEL EGHAYIPGGL KVQTSSPXND HPGTNPEQLL DATA SEQUENCE GLSLSTCLEA TLEAVEKEHG LPHTGAVRVK VAFIGARAEY QFLVHAQVXV DATA SEQUENCE KGVDFDTAKA FTNEIENRCP VSKLLKNSGN YTIETVTDFK D 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.031 176.000 0.052 0.000 1.003 2 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 2 Q CB 0.000 nan 28.738 nan 0.000 1.108 3 D N 1.182 121.644 120.400 0.104 0.000 2.339 3 D HA 0.462 5.101 4.640 -0.002 0.000 0.241 3 D C 1.309 177.713 176.300 0.174 0.000 1.183 3 D CA 0.666 54.761 54.000 0.158 0.000 0.859 3 D CB 1.338 42.295 40.800 0.262 0.000 1.067 3 D HN 0.716 nan 8.370 nan 0.000 0.484 4 E N 3.997 124.255 120.200 0.096 0.000 2.265 4 E HA -0.188 4.160 4.350 -0.002 0.000 0.196 4 E C 1.802 178.442 176.600 0.067 0.000 0.996 4 E CA 1.027 57.470 56.400 0.072 0.000 0.832 4 E CB -0.529 29.199 29.700 0.046 0.000 0.756 4 E HN 0.620 nan 8.360 nan 0.000 0.491 5 R N -1.554 118.973 120.500 0.045 0.000 2.241 5 R HA -0.063 4.275 4.340 -0.002 0.000 0.224 5 R C 1.784 178.034 176.300 -0.083 0.000 1.101 5 R CA 1.187 57.262 56.100 -0.042 0.000 0.995 5 R CB -0.248 29.985 30.300 -0.112 0.000 0.870 5 R HN 0.625 nan 8.270 nan 0.000 0.463 6 W N 1.077 122.354 121.300 -0.037 0.000 2.937 6 W HA 0.026 4.685 4.660 -0.002 0.000 0.245 6 W C 1.530 177.990 176.519 -0.099 0.000 1.306 6 W CA 0.008 57.320 57.345 -0.055 0.000 1.470 6 W CB -0.039 29.388 29.460 -0.056 0.000 1.132 6 W HN 0.075 nan 8.180 nan 0.000 0.675 7 N N -0.552 118.180 118.700 0.054 0.000 2.058 7 N HA -0.124 4.614 4.740 -0.002 0.000 0.191 7 N C 0.326 175.587 175.510 -0.416 0.000 1.037 7 N CA 1.328 54.258 53.050 -0.200 0.000 0.848 7 N CB -0.516 37.828 38.487 -0.238 0.000 1.021 7 N HN 0.139 nan 8.380 nan 0.000 0.422 8 H N 0.023 119.126 119.070 0.055 0.000 2.380 8 H HA 0.308 4.862 4.556 -0.003 0.000 0.231 8 H C -1.966 173.374 175.328 0.019 0.000 1.415 8 H CA -1.300 54.770 56.048 0.036 0.000 1.433 8 H CB 0.640 30.416 29.762 0.024 0.000 1.544 8 H HN 0.261 nan 8.280 nan 0.000 0.503 9 P HA 0.162 nan 4.420 nan 0.000 0.276 9 P C 1.275 178.613 177.300 0.063 0.000 1.261 9 P CA -0.640 62.481 63.100 0.035 0.000 0.800 9 P CB 1.806 33.497 31.700 -0.015 0.000 1.066 10 L N -1.215 120.041 121.223 0.054 0.000 2.109 10 L HA 0.011 4.349 4.340 -0.002 0.000 0.207 10 L C 0.779 177.748 176.870 0.165 0.000 1.086 10 L CA 1.291 56.182 54.840 0.084 0.000 0.760 10 L CB -0.453 41.640 42.059 0.058 0.000 0.910 10 L HN 0.423 nan 8.230 nan 0.000 0.437 11 Y N -0.353 119.944 120.300 -0.005 0.000 2.521 11 Y HA 0.405 4.954 4.550 -0.002 0.000 0.328 11 Y C -0.754 175.154 175.900 0.013 0.000 1.151 11 Y CA -1.347 56.756 58.100 0.006 0.000 1.054 11 Y CB 1.449 39.906 38.460 -0.004 0.000 1.338 11 Y HN -0.055 nan 8.280 nan 0.000 0.453 12 T N 1.324 115.500 114.554 -0.630 0.000 2.903 12 T HA 0.783 5.131 4.350 -0.002 0.000 0.299 12 T C -0.987 173.244 174.700 -0.782 0.000 1.093 12 T CA -0.595 61.211 62.100 -0.489 0.000 1.002 12 T CB 1.971 70.772 68.868 -0.112 0.000 1.127 12 T HN 0.840 nan 8.240 nan 0.000 0.488 13 T N 0.130 114.459 114.554 -0.375 0.000 2.816 13 T HA 0.710 5.058 4.350 -0.002 0.000 0.299 13 T C -1.406 173.256 174.700 -0.064 0.000 1.230 13 T CA -0.379 61.591 62.100 -0.216 0.000 1.007 13 T CB 1.971 70.801 68.868 -0.063 0.000 1.289 13 T HN 0.901 nan 8.240 nan 0.000 0.508 14 T N 1.689 116.215 114.554 -0.046 0.000 2.893 14 T HA 0.793 5.142 4.350 -0.002 0.000 0.293 14 T C -1.155 173.505 174.700 -0.068 0.000 1.027 14 T CA -0.496 61.576 62.100 -0.047 0.000 0.988 14 T CB 1.448 70.281 68.868 -0.059 0.000 1.043 14 T HN 0.903 nan 8.240 nan 0.000 0.461 15 A N 2.990 125.754 122.820 -0.093 0.000 2.386 15 A HA 0.915 5.234 4.320 -0.002 0.000 0.311 15 A C -1.055 176.392 177.584 -0.229 0.000 1.068 15 A CA -0.662 51.285 52.037 -0.149 0.000 0.743 15 A CB 0.818 19.771 19.000 -0.078 0.000 1.258 15 A HN 0.814 nan 8.150 nan 0.000 0.429 16 I N 1.892 122.207 120.570 -0.426 0.000 2.545 16 I HA 0.386 4.554 4.170 -0.002 0.000 0.292 16 I C -0.676 175.250 176.117 -0.317 0.000 1.040 16 I CA -0.717 60.322 61.300 -0.434 0.000 1.068 16 I CB 2.325 39.920 38.000 -0.675 0.000 1.251 16 I HN 0.632 nan 8.210 nan 0.000 0.424 17 N N 4.590 123.215 118.700 -0.125 0.000 2.504 17 N HA 0.221 4.960 4.740 -0.002 0.000 0.280 17 N C -1.081 174.443 175.510 0.024 0.000 1.052 17 N CA -0.417 52.626 53.050 -0.011 0.000 0.887 17 N CB 1.440 39.928 38.487 0.002 0.000 1.323 17 N HN 0.638 nan 8.380 nan 0.000 0.509 18 D N 1.076 121.529 120.400 0.089 0.000 2.571 18 D HA 0.215 4.853 4.640 -0.002 0.000 0.239 18 D C -0.232 176.120 176.300 0.087 0.000 1.267 18 D CA 0.020 54.070 54.000 0.082 0.000 0.823 18 D CB 0.395 41.254 40.800 0.098 0.000 1.056 18 D HN 0.414 nan 8.370 nan 0.000 0.494 19 E N 0.188 120.444 120.200 0.093 0.000 2.316 19 E HA 0.354 4.703 4.350 -0.002 0.000 0.258 19 E C -0.319 176.315 176.600 0.058 0.000 0.952 19 E CA -0.976 55.478 56.400 0.089 0.000 0.818 19 E CB 1.743 31.526 29.700 0.139 0.000 1.260 19 E HN 0.061 nan 8.360 nan 0.000 0.416 20 E N 0.521 120.752 120.200 0.051 0.000 2.428 20 E HA -0.080 4.269 4.350 -0.002 0.000 0.257 20 E C 0.810 177.423 176.600 0.021 0.000 1.197 20 E CA -0.238 56.182 56.400 0.034 0.000 0.974 20 E CB 0.468 30.189 29.700 0.035 0.000 0.976 20 E HN 0.281 nan 8.360 nan 0.000 0.463 21 L N 1.306 122.536 121.223 0.011 0.000 2.043 21 L HA -0.172 4.166 4.340 -0.002 0.000 0.212 21 L C 0.576 177.438 176.870 -0.013 0.000 1.075 21 L CA 1.854 56.690 54.840 -0.007 0.000 0.752 21 L CB -0.223 41.830 42.059 -0.011 0.000 0.891 21 L HN 0.405 nan 8.230 nan 0.000 0.432 22 E N 0.634 120.837 120.200 0.006 0.000 1.893 22 E HA 0.442 4.790 4.350 -0.002 0.000 0.269 22 E C 0.326 176.908 176.600 -0.030 0.000 1.129 22 E CA 0.537 56.939 56.400 0.003 0.000 0.904 22 E CB 0.108 29.845 29.700 0.063 0.000 1.077 22 E HN 0.458 nan 8.360 nan 0.000 0.407 23 G N 2.066 110.805 108.800 -0.102 0.000 2.894 23 G HA2 0.423 4.382 3.960 -0.002 0.000 0.164 23 G HA3 0.423 4.382 3.960 -0.002 0.000 0.164 23 G C -1.185 173.481 174.900 -0.390 0.000 1.180 23 G CA -0.500 44.542 45.100 -0.097 0.000 0.997 23 G HN 0.456 nan 8.290 nan 0.000 0.572 24 H N -1.212 117.894 119.070 0.060 0.000 3.037 24 H HA 0.751 5.305 4.556 -0.003 0.000 0.355 24 H C -0.343 175.058 175.328 0.121 0.000 1.263 24 H CA 0.143 56.241 56.048 0.083 0.000 1.129 24 H CB 2.033 31.848 29.762 0.088 0.000 1.861 24 H HN 0.810 nan 8.280 nan 0.000 0.546 25 A N 1.275 124.247 122.820 0.252 0.000 2.413 25 A HA 0.761 5.080 4.320 -0.002 0.000 0.307 25 A C -1.759 175.984 177.584 0.265 0.000 1.087 25 A CA -0.789 51.359 52.037 0.184 0.000 0.750 25 A CB 1.092 20.129 19.000 0.062 0.000 1.296 25 A HN 0.686 nan 8.150 nan 0.000 0.423 26 Y N -0.164 120.167 120.300 0.051 0.000 2.581 26 Y HA 0.732 5.280 4.550 -0.003 0.000 0.337 26 Y C -1.268 174.650 175.900 0.030 0.000 1.108 26 Y CA -1.771 56.352 58.100 0.039 0.000 1.033 26 Y CB 0.926 39.402 38.460 0.027 0.000 1.318 26 Y HN 0.412 nan 8.280 nan 0.000 0.459 27 I N 3.215 123.867 120.570 0.136 0.000 2.315 27 I HA 0.332 4.500 4.170 -0.002 0.000 0.291 27 I C -2.547 173.695 176.117 0.208 0.000 1.006 27 I CA -2.823 58.523 61.300 0.078 0.000 1.265 27 I CB 0.836 38.886 38.000 0.084 0.000 1.387 27 I HN 0.459 nan 8.210 nan 0.000 0.475 28 P HA 0.113 nan 4.420 nan 0.000 0.262 28 P C 0.929 178.307 177.300 0.131 0.000 1.199 28 P CA 0.651 63.887 63.100 0.227 0.000 0.763 28 P CB 0.477 32.262 31.700 0.140 0.000 0.790 29 G N 2.138 111.006 108.800 0.114 0.000 2.162 29 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.260 29 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.260 29 G C 0.516 175.458 174.900 0.070 0.000 0.976 29 G CA 0.052 45.193 45.100 0.070 0.000 0.655 29 G HN 0.890 nan 8.290 nan 0.000 0.533 30 G N -1.185 107.671 108.800 0.093 0.000 3.214 30 G HA2 0.662 4.621 3.960 -0.002 0.000 0.188 30 G HA3 0.662 4.621 3.960 -0.002 0.000 0.188 30 G C -0.357 174.598 174.900 0.092 0.000 1.126 30 G CA -0.131 45.020 45.100 0.084 0.000 0.796 30 G HN 1.070 nan 8.290 nan 0.000 0.631 31 L N 0.891 122.167 121.223 0.090 0.000 2.499 31 L HA 0.465 4.804 4.340 -0.002 0.000 0.273 31 L C 0.353 177.300 176.870 0.128 0.000 1.195 31 L CA 0.133 55.025 54.840 0.088 0.000 0.882 31 L CB 0.459 42.562 42.059 0.073 0.000 1.133 31 L HN 0.472 nan 8.230 nan 0.000 0.483 32 K N 4.950 125.421 120.400 0.118 0.000 2.292 32 K HA 0.681 4.999 4.320 -0.002 0.000 0.257 32 K C -1.449 175.235 176.600 0.141 0.000 0.940 32 K CA -0.841 55.539 56.287 0.156 0.000 0.811 32 K CB 1.489 34.042 32.500 0.089 0.000 1.120 32 K HN 0.557 nan 8.250 nan 0.000 0.428 33 V N 0.811 120.826 119.914 0.167 0.000 2.680 33 V HA 0.432 4.551 4.120 -0.002 0.000 0.309 33 V C -0.550 175.638 176.094 0.156 0.000 1.052 33 V CA -1.040 61.339 62.300 0.131 0.000 0.908 33 V CB 1.516 33.384 31.823 0.075 0.000 1.001 33 V HN 0.928 nan 8.190 nan 0.000 0.431 34 Q N 2.500 122.353 119.800 0.088 0.000 2.332 34 Q HA 0.550 4.889 4.340 -0.002 0.000 0.263 34 Q C 0.033 175.962 176.000 -0.118 0.000 0.979 34 Q CA 0.074 55.797 55.803 -0.134 0.000 0.885 34 Q CB 1.118 29.789 28.738 -0.112 0.000 1.218 34 Q HN 1.122 nan 8.270 nan 0.000 0.405 35 T N 0.041 114.485 114.554 -0.183 0.000 2.924 35 T HA 0.745 5.093 4.350 -0.002 0.000 0.291 35 T C -0.613 174.029 174.700 -0.098 0.000 1.045 35 T CA -0.799 61.241 62.100 -0.100 0.000 1.015 35 T CB 1.905 70.737 68.868 -0.060 0.000 1.103 35 T HN 0.471 nan 8.240 nan 0.000 0.496 36 S N 0.085 115.743 115.700 -0.069 0.000 2.565 36 S HA 0.582 5.051 4.470 -0.002 0.000 0.269 36 S C -0.660 173.889 174.600 -0.086 0.000 1.153 36 S CA -0.626 57.542 58.200 -0.053 0.000 0.835 36 S CB 1.712 64.900 63.200 -0.021 0.000 1.122 36 S HN 1.150 nan 8.310 nan 0.000 0.462 37 S N 3.173 118.811 115.700 -0.103 0.000 2.549 37 S HA 0.386 4.855 4.470 -0.002 0.000 0.286 37 S C -2.059 172.456 174.600 -0.142 0.000 1.314 37 S CA -0.733 57.389 58.200 -0.131 0.000 1.062 37 S CB 0.151 63.275 63.200 -0.126 0.000 0.865 37 S HN 0.556 nan 8.310 nan 0.000 0.498 41 D N -1.182 119.169 120.400 -0.082 0.000 2.342 41 D HA 0.100 4.739 4.640 -0.002 0.000 0.221 41 D C -0.365 176.008 176.300 0.121 0.000 1.101 41 D CA 0.096 54.109 54.000 0.022 0.000 0.837 41 D CB -0.454 40.373 40.800 0.045 0.000 0.938 41 D HN 0.473 nan 8.370 nan 0.000 0.508 42 H N 0.942 120.001 119.070 -0.019 0.000 2.771 42 H HA 0.136 4.690 4.556 -0.003 0.000 0.364 42 H C -1.934 173.376 175.328 -0.030 0.000 1.133 42 H CA -1.635 54.399 56.048 -0.023 0.000 1.423 42 H CB 0.212 29.957 29.762 -0.028 0.000 1.425 42 H HN -0.124 nan 8.280 nan 0.000 0.606 43 P HA 0.133 nan 4.420 nan 0.000 0.269 43 P C -0.062 177.248 177.300 0.016 0.000 1.209 43 P CA 0.376 63.498 63.100 0.037 0.000 0.776 43 P CB 0.806 32.514 31.700 0.014 0.000 0.876 44 G N -0.394 108.402 108.800 -0.007 0.000 2.335 44 G HA2 0.170 4.129 3.960 -0.002 0.000 0.592 44 G HA3 0.170 4.129 3.960 -0.002 0.000 0.592 44 G C -0.710 174.168 174.900 -0.036 0.000 1.442 44 G CA -0.528 44.552 45.100 -0.032 0.000 0.976 44 G HN 0.639 nan 8.290 nan 0.000 0.652 45 T N -0.448 114.083 114.554 -0.039 0.000 2.833 45 T HA 0.751 5.100 4.350 -0.002 0.000 0.292 45 T C 0.487 175.151 174.700 -0.060 0.000 1.031 45 T CA 0.636 62.710 62.100 -0.044 0.000 0.937 45 T CB 0.688 69.539 68.868 -0.028 0.000 1.256 45 T HN 1.697 nan 8.240 nan 0.000 0.551 46 N N -1.217 117.441 118.700 -0.070 0.000 3.116 46 N HA 0.402 5.140 4.740 -0.002 0.000 0.244 46 N C -2.771 172.694 175.510 -0.076 0.000 1.485 46 N CA -1.243 51.754 53.050 -0.089 0.000 0.884 46 N CB 0.637 39.039 38.487 -0.140 0.000 1.415 46 N HN 0.109 nan 8.380 nan 0.000 0.524 47 P HA -0.067 nan 4.420 nan 0.000 0.218 47 P C 0.429 177.714 177.300 -0.024 0.000 1.149 47 P CA 1.392 64.517 63.100 0.041 0.000 0.817 47 P CB 0.239 32.055 31.700 0.192 0.000 0.785 48 E N -0.317 119.715 120.200 -0.280 0.000 2.031 48 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 48 E C 2.205 178.669 176.600 -0.225 0.000 0.994 48 E CA 1.264 57.369 56.400 -0.492 0.000 0.800 48 E CB -0.815 28.499 29.700 -0.643 0.000 0.752 48 E HN 0.351 nan 8.360 nan 0.000 0.447 49 Q N 0.064 119.764 119.800 -0.166 0.000 2.061 49 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 49 Q C 2.340 178.302 176.000 -0.064 0.000 0.984 49 Q CA 1.215 56.958 55.803 -0.101 0.000 0.846 49 Q CB -0.228 28.461 28.738 -0.081 0.000 0.902 49 Q HN 0.282 nan 8.270 nan 0.000 0.421 50 L N 0.109 121.304 121.223 -0.047 0.000 2.083 50 L HA -0.204 4.135 4.340 -0.002 0.000 0.209 50 L C 2.354 179.218 176.870 -0.011 0.000 1.083 50 L CA 0.461 55.291 54.840 -0.018 0.000 0.752 50 L CB -0.382 41.676 42.059 -0.002 0.000 0.899 50 L HN 0.255 nan 8.230 nan 0.000 0.433 51 L N 0.125 121.344 121.223 -0.006 0.000 2.056 51 L HA -0.054 4.285 4.340 -0.002 0.000 0.207 51 L C 2.359 179.215 176.870 -0.023 0.000 1.078 51 L CA 2.104 56.946 54.840 0.005 0.000 0.749 51 L CB -1.150 40.942 42.059 0.056 0.000 0.901 51 L HN 0.129 nan 8.230 nan 0.000 0.433 52 G N -0.362 108.412 108.800 -0.043 0.000 2.440 52 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 52 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 52 G C 1.618 176.495 174.900 -0.039 0.000 1.154 52 G CA 1.141 46.212 45.100 -0.047 0.000 0.767 52 G HN 0.441 nan 8.290 nan 0.000 0.552 53 L N 0.593 121.796 121.223 -0.033 0.000 2.042 53 L HA -0.118 4.220 4.340 -0.002 0.000 0.210 53 L C 3.126 179.986 176.870 -0.016 0.000 1.076 53 L CA 1.394 56.221 54.840 -0.022 0.000 0.749 53 L CB -0.497 41.553 42.059 -0.015 0.000 0.893 53 L HN 0.370 nan 8.230 nan 0.000 0.432 54 S N 0.159 115.850 115.700 -0.015 0.000 2.348 54 S HA -0.208 4.261 4.470 -0.002 0.000 0.221 54 S C 1.930 176.516 174.600 -0.024 0.000 1.033 54 S CA 1.615 59.806 58.200 -0.014 0.000 1.010 54 S CB -0.262 62.932 63.200 -0.011 0.000 0.891 54 S HN 0.291 nan 8.310 nan 0.000 0.442 55 L N 2.088 123.290 121.223 -0.035 0.000 2.056 55 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 55 L C 2.554 179.412 176.870 -0.020 0.000 1.078 55 L CA 2.542 57.355 54.840 -0.045 0.000 0.749 55 L CB -1.128 40.884 42.059 -0.079 0.000 0.901 55 L HN 0.556 nan 8.230 nan 0.000 0.433 56 S N -2.326 113.364 115.700 -0.017 0.000 2.368 56 S HA -0.202 4.266 4.470 -0.002 0.000 0.225 56 S C 1.863 176.470 174.600 0.011 0.000 1.030 56 S CA 1.682 59.879 58.200 -0.005 0.000 0.999 56 S CB -1.311 61.875 63.200 -0.023 0.000 0.844 56 S HN 0.531 nan 8.310 nan 0.000 0.459 57 T N 1.071 115.626 114.554 0.002 0.000 2.777 57 T HA -0.088 4.260 4.350 -0.002 0.000 0.266 57 T C 2.085 176.783 174.700 -0.003 0.000 1.040 57 T CA 1.257 63.359 62.100 0.003 0.000 1.141 57 T CB -0.929 67.936 68.868 -0.005 0.000 0.868 57 T HN 0.621 nan 8.240 nan 0.000 0.444 58 C N 0.856 120.150 119.300 -0.010 0.000 2.453 58 C HA 0.095 4.554 4.460 -0.002 0.000 0.277 58 C C 2.645 177.633 174.990 -0.003 0.000 1.262 58 C CA 0.351 59.359 59.018 -0.016 0.000 1.718 58 C CB -1.463 26.263 27.740 -0.023 0.000 2.031 58 C HN 0.523 nan 8.230 nan 0.000 0.480 59 L N 0.561 121.792 121.223 0.013 0.000 2.046 59 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 59 L C 2.648 179.544 176.870 0.043 0.000 1.077 59 L CA 2.120 56.981 54.840 0.035 0.000 0.747 59 L CB -0.693 41.398 42.059 0.054 0.000 0.896 59 L HN 0.371 nan 8.230 nan 0.000 0.432 60 E N 0.250 120.481 120.200 0.051 0.000 2.077 60 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 60 E C 2.089 178.699 176.600 0.016 0.000 0.989 60 E CA 1.471 57.921 56.400 0.082 0.000 0.800 60 E CB -0.092 29.672 29.700 0.106 0.000 0.746 60 E HN 0.388 nan 8.360 nan 0.000 0.452 61 A N -0.437 122.370 122.820 -0.021 0.000 1.902 61 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 61 A C 2.428 179.968 177.584 -0.073 0.000 1.181 61 A CA 2.092 54.087 52.037 -0.071 0.000 0.623 61 A CB -1.033 17.931 19.000 -0.061 0.000 0.818 61 A HN 0.375 nan 8.150 nan 0.000 0.443 62 T N 0.110 114.640 114.554 -0.040 0.000 2.777 62 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 62 T C 1.822 176.497 174.700 -0.042 0.000 1.040 62 T CA 1.431 63.509 62.100 -0.037 0.000 1.141 62 T CB -0.365 68.495 68.868 -0.013 0.000 0.868 62 T HN 0.285 nan 8.240 nan 0.000 0.444 63 L N 1.492 122.709 121.223 -0.011 0.000 2.046 63 L HA -0.031 4.307 4.340 -0.002 0.000 0.208 63 L C 2.423 179.274 176.870 -0.031 0.000 1.077 63 L CA 1.847 56.695 54.840 0.013 0.000 0.747 63 L CB -0.725 41.398 42.059 0.106 0.000 0.896 63 L HN 0.278 nan 8.230 nan 0.000 0.432 64 E N -0.804 119.327 120.200 -0.115 0.000 2.085 64 E HA -0.252 4.096 4.350 -0.002 0.000 0.194 64 E C 2.088 178.597 176.600 -0.151 0.000 0.994 64 E CA 1.214 57.456 56.400 -0.265 0.000 0.801 64 E CB -0.155 29.240 29.700 -0.508 0.000 0.743 64 E HN 0.621 nan 8.360 nan 0.000 0.453 65 A N 0.309 123.054 122.820 -0.125 0.000 1.902 65 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 65 A C 2.387 179.904 177.584 -0.110 0.000 1.181 65 A CA 1.375 53.350 52.037 -0.103 0.000 0.623 65 A CB -0.577 18.371 19.000 -0.086 0.000 0.818 65 A HN 0.226 nan 8.150 nan 0.000 0.443 66 V N 0.039 119.874 119.914 -0.132 0.000 2.358 66 V HA -0.253 3.865 4.120 -0.002 0.000 0.246 66 V C 2.397 178.337 176.094 -0.257 0.000 1.047 66 V CA 2.253 64.438 62.300 -0.192 0.000 1.035 66 V CB -0.827 30.845 31.823 -0.251 0.000 0.658 66 V HN 0.643 nan 8.190 nan 0.000 0.452 67 E N 0.102 120.153 120.200 -0.247 0.000 2.058 67 E HA -0.307 4.042 4.350 -0.002 0.000 0.194 67 E C 2.212 178.792 176.600 -0.033 0.000 0.997 67 E CA 1.646 57.958 56.400 -0.147 0.000 0.801 67 E CB -0.192 29.532 29.700 0.040 0.000 0.746 67 E HN 0.411 nan 8.360 nan 0.000 0.450 68 K N 1.568 121.941 120.400 -0.045 0.000 2.057 68 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 68 K C 1.657 178.226 176.600 -0.052 0.000 1.049 68 K CA 1.624 57.892 56.287 -0.033 0.000 0.931 68 K CB -0.051 32.419 32.500 -0.049 0.000 0.714 68 K HN 0.082 nan 8.250 nan 0.000 0.440 69 E N -0.750 119.391 120.200 -0.099 0.000 2.204 69 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 69 E C 1.261 177.708 176.600 -0.255 0.000 0.990 69 E CA 0.927 57.222 56.400 -0.174 0.000 0.821 69 E CB -0.087 29.480 29.700 -0.222 0.000 0.750 69 E HN 0.489 nan 8.360 nan 0.000 0.477 70 H N -0.935 118.071 119.070 -0.107 0.000 2.529 70 H HA 0.149 4.703 4.556 -0.003 0.000 0.277 70 H C 1.067 176.408 175.328 0.022 0.000 1.004 70 H CA 0.599 56.630 56.048 -0.027 0.000 1.167 70 H CB 0.862 30.623 29.762 -0.001 0.000 1.445 70 H HN 0.273 nan 8.280 nan 0.000 0.554 71 G N 1.534 110.379 108.800 0.075 0.000 2.249 71 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.273 71 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.273 71 G C -0.005 174.947 174.900 0.086 0.000 1.036 71 G CA 0.245 45.382 45.100 0.062 0.000 0.824 71 G HN 0.268 nan 8.290 nan 0.000 0.504 72 L N 0.555 121.844 121.223 0.110 0.000 2.330 72 L HA 0.613 4.952 4.340 -0.002 0.000 0.271 72 L C -1.474 175.456 176.870 0.101 0.000 1.013 72 L CA -2.524 52.388 54.840 0.120 0.000 0.816 72 L CB 1.873 44.046 42.059 0.190 0.000 1.287 72 L HN -0.051 nan 8.230 nan 0.000 0.435 73 P HA 0.026 nan 4.420 nan 0.000 0.274 73 P C -1.073 176.313 177.300 0.145 0.000 1.246 73 P CA -0.291 62.867 63.100 0.096 0.000 0.795 73 P CB 0.423 32.163 31.700 0.067 0.000 1.006 74 H N 0.635 119.723 119.070 0.031 0.000 3.089 74 H HA 0.224 4.780 4.556 -0.001 0.000 0.262 74 H C 0.740 176.089 175.328 0.035 0.000 1.160 74 H CA 0.470 56.537 56.048 0.032 0.000 1.482 74 H CB -0.504 29.270 29.762 0.020 0.000 1.511 74 H HN 0.295 nan 8.280 nan 0.000 0.483 75 T N 0.782 115.252 114.554 -0.140 0.000 3.084 75 T HA 0.318 4.666 4.350 -0.002 0.000 0.270 75 T C 1.020 175.594 174.700 -0.209 0.000 1.008 75 T CA -0.081 61.909 62.100 -0.184 0.000 0.900 75 T CB 0.080 68.915 68.868 -0.056 0.000 1.084 75 T HN 0.541 nan 8.240 nan 0.000 0.538 76 G N 0.714 109.365 108.800 -0.249 0.000 2.507 76 G HA2 0.640 4.598 3.960 -0.002 0.000 0.271 76 G HA3 0.640 4.598 3.960 -0.002 0.000 0.271 76 G C -0.545 174.319 174.900 -0.059 0.000 1.189 76 G CA -0.306 44.760 45.100 -0.057 0.000 0.859 76 G HN 0.787 nan 8.290 nan 0.000 0.542 77 A N -0.120 122.738 122.820 0.064 0.000 2.549 77 A HA 0.719 5.037 4.320 -0.002 0.000 0.297 77 A C -1.215 176.563 177.584 0.324 0.000 1.061 77 A CA -0.477 51.665 52.037 0.175 0.000 0.690 77 A CB 2.033 21.134 19.000 0.169 0.000 1.287 77 A HN 1.176 nan 8.150 nan 0.000 0.402 78 V N 1.505 121.596 119.914 0.294 0.000 2.638 78 V HA 0.649 4.768 4.120 -0.002 0.000 0.306 78 V C -0.060 176.017 176.094 -0.029 0.000 1.052 78 V CA -0.585 61.829 62.300 0.190 0.000 0.885 78 V CB 1.787 33.671 31.823 0.101 0.000 0.999 78 V HN 0.958 nan 8.190 nan 0.000 0.424 79 R N 3.072 123.395 120.500 -0.295 0.000 2.494 79 R HA 0.811 5.150 4.340 -0.002 0.000 0.305 79 R C -1.815 174.338 176.300 -0.246 0.000 0.959 79 R CA -0.406 55.376 56.100 -0.530 0.000 0.864 79 R CB 2.017 31.593 30.300 -1.206 0.000 1.159 79 R HN 0.538 nan 8.270 nan 0.000 0.446 80 V N 4.988 124.806 119.914 -0.160 0.000 2.409 80 V HA 0.345 4.464 4.120 -0.002 0.000 0.291 80 V C -0.445 175.615 176.094 -0.057 0.000 1.020 80 V CA -0.842 61.415 62.300 -0.071 0.000 0.848 80 V CB 1.713 33.515 31.823 -0.036 0.000 0.990 80 V HN 0.743 nan 8.190 nan 0.000 0.430 81 K N 3.660 124.062 120.400 0.003 0.000 2.172 81 K HA 0.736 5.054 4.320 -0.002 0.000 0.276 81 K C -1.127 175.494 176.600 0.035 0.000 1.013 81 K CA -0.561 55.740 56.287 0.023 0.000 0.913 81 K CB 2.064 34.614 32.500 0.083 0.000 1.055 81 K HN 0.433 nan 8.250 nan 0.000 0.461 82 V N 1.796 121.698 119.914 -0.020 0.000 2.531 82 V HA 0.520 4.639 4.120 -0.002 0.000 0.301 82 V C -0.611 175.439 176.094 -0.073 0.000 1.034 82 V CA -0.979 61.287 62.300 -0.056 0.000 0.865 82 V CB 1.605 33.332 31.823 -0.161 0.000 0.995 82 V HN 0.916 nan 8.190 nan 0.000 0.424 83 A N 4.331 127.143 122.820 -0.013 0.000 2.337 83 A HA 0.884 5.202 4.320 -0.002 0.000 0.329 83 A C -1.248 176.407 177.584 0.118 0.000 1.146 83 A CA -0.438 51.620 52.037 0.036 0.000 0.800 83 A CB 1.228 20.267 19.000 0.064 0.000 1.220 83 A HN 0.773 nan 8.150 nan 0.000 0.472 84 F N 3.927 123.852 119.950 -0.043 0.000 2.411 84 F HA 0.695 5.221 4.527 -0.003 0.000 0.352 84 F C -0.331 175.545 175.800 0.127 0.000 1.123 84 F CA -1.633 56.417 58.000 0.083 0.000 1.044 84 F CB 0.854 39.841 39.000 -0.022 0.000 1.135 84 F HN 0.605 nan 8.300 nan 0.000 0.461 85 I N 3.222 123.776 120.570 -0.027 0.000 2.934 85 I HA 1.039 5.208 4.170 -0.002 0.000 0.306 85 I C -0.051 176.009 176.117 -0.094 0.000 1.110 85 I CA -0.606 60.628 61.300 -0.110 0.000 1.019 85 I CB 2.014 40.023 38.000 0.016 0.000 1.227 85 I HN 0.900 nan 8.210 nan 0.000 0.434 86 G N 2.237 110.985 108.800 -0.088 0.000 2.341 86 G HA2 0.485 4.443 3.960 -0.002 0.000 0.196 86 G HA3 0.485 4.443 3.960 -0.002 0.000 0.196 86 G C -1.131 173.651 174.900 -0.195 0.000 1.231 86 G CA 0.084 45.121 45.100 -0.105 0.000 1.155 86 G HN 1.891 nan 8.290 nan 0.000 0.529 87 A N -1.008 121.478 122.820 -0.557 0.000 2.581 87 A HA 0.867 5.186 4.320 -0.002 0.000 0.290 87 A C 0.217 177.111 177.584 -1.149 0.000 1.119 87 A CA 0.548 52.222 52.037 -0.605 0.000 0.670 87 A CB 1.059 19.903 19.000 -0.260 0.000 1.280 87 A HN 1.519 nan 8.150 nan 0.000 0.425 88 R N 0.134 120.277 120.500 -0.595 0.000 2.481 88 R HA 0.204 4.543 4.340 -0.002 0.000 0.291 88 R C 1.011 177.118 176.300 -0.321 0.000 0.934 88 R CA 1.422 57.314 56.100 -0.347 0.000 1.116 88 R CB -0.274 29.978 30.300 -0.079 0.000 0.895 88 R HN 2.326 nan 8.270 nan 0.000 0.410 89 A N 4.089 126.788 122.820 -0.203 0.000 2.945 89 A HA -0.170 4.149 4.320 -0.002 0.000 0.263 89 A C 0.073 177.570 177.584 -0.144 0.000 1.293 89 A CA 1.758 53.736 52.037 -0.099 0.000 0.944 89 A CB -0.871 18.095 19.000 -0.056 0.000 1.093 89 A HN 0.821 nan 8.150 nan 0.000 0.786 90 E N -1.379 118.638 120.200 -0.306 0.000 3.843 90 E HA 0.297 4.646 4.350 -0.002 0.000 0.189 90 E C -1.179 175.276 176.600 -0.242 0.000 1.013 90 E CA -0.128 56.137 56.400 -0.226 0.000 1.395 90 E CB 0.089 29.659 29.700 -0.217 0.000 1.136 90 E HN 0.585 nan 8.360 nan 0.000 0.444 91 Y N 0.828 121.140 120.300 0.019 0.000 2.352 91 Y HA 0.434 4.983 4.550 -0.002 0.000 0.326 91 Y C 0.883 176.819 175.900 0.061 0.000 1.166 91 Y CA -0.226 57.907 58.100 0.055 0.000 1.182 91 Y CB 1.236 39.835 38.460 0.233 0.000 1.216 91 Y HN -0.090 nan 8.280 nan 0.000 0.474 92 Q N 1.494 121.477 119.800 0.304 0.000 2.456 92 Q HA 0.532 4.871 4.340 -0.002 0.000 0.284 92 Q C -1.776 174.500 176.000 0.461 0.000 1.061 92 Q CA -1.020 54.913 55.803 0.218 0.000 0.799 92 Q CB 2.595 31.422 28.738 0.148 0.000 1.445 92 Q HN 0.388 nan 8.270 nan 0.000 0.411 93 F N 1.017 121.074 119.950 0.179 0.000 2.480 93 F HA 0.552 5.078 4.527 -0.002 0.000 0.329 93 F C -0.224 175.648 175.800 0.119 0.000 1.091 93 F CA -1.173 56.921 58.000 0.158 0.000 0.972 93 F CB 0.921 39.987 39.000 0.109 0.000 1.150 93 F HN 0.266 nan 8.300 nan 0.000 0.467 94 L N 2.824 124.227 121.223 0.299 0.000 2.325 94 L HA 0.793 5.131 4.340 -0.002 0.000 0.278 94 L C -0.825 176.161 176.870 0.193 0.000 1.023 94 L CA -1.018 53.948 54.840 0.209 0.000 0.811 94 L CB 2.007 44.156 42.059 0.149 0.000 1.249 94 L HN 0.209 nan 8.230 nan 0.000 0.431 95 V N 0.864 120.914 119.914 0.227 0.000 2.638 95 V HA 0.372 4.491 4.120 -0.002 0.000 0.306 95 V C -1.266 175.037 176.094 0.349 0.000 1.052 95 V CA -0.624 61.820 62.300 0.240 0.000 0.885 95 V CB 1.761 33.704 31.823 0.201 0.000 0.999 95 V HN 0.703 nan 8.190 nan 0.000 0.424 96 H N 3.142 122.306 119.070 0.157 0.000 2.823 96 H HA 0.775 5.329 4.556 -0.002 0.000 0.332 96 H C -0.290 175.104 175.328 0.110 0.000 0.980 96 H CA 0.133 56.252 56.048 0.118 0.000 1.286 96 H CB 1.514 31.312 29.762 0.060 0.000 1.541 96 H HN 0.927 nan 8.280 nan 0.000 0.521 97 A N 4.608 127.273 122.820 -0.257 0.000 2.306 97 A HA 0.539 4.857 4.320 -0.002 0.000 0.314 97 A C -0.659 176.717 177.584 -0.347 0.000 1.164 97 A CA -0.681 51.251 52.037 -0.175 0.000 0.822 97 A CB 0.802 19.837 19.000 0.059 0.000 1.130 97 A HN 0.817 nan 8.150 nan 0.000 0.496 98 Q N 1.079 120.791 119.800 -0.146 0.000 2.321 98 Q HA 0.595 4.933 4.340 -0.002 0.000 0.270 98 Q C -0.976 175.116 176.000 0.154 0.000 1.032 98 Q CA -0.623 55.183 55.803 0.005 0.000 0.784 98 Q CB 2.382 31.194 28.738 0.123 0.000 1.264 98 Q HN 0.555 nan 8.270 nan 0.000 0.448 102 K N 2.585 122.955 120.400 -0.051 0.000 2.148 102 K HA -0.034 4.284 4.320 -0.002 0.000 0.204 102 K C 1.938 178.516 176.600 -0.038 0.000 1.050 102 K CA 1.785 58.038 56.287 -0.055 0.000 0.942 102 K CB -0.157 32.300 32.500 -0.072 0.000 0.724 102 K HN 1.121 nan 8.250 nan 0.000 0.446 103 G N 0.034 108.820 108.800 -0.025 0.000 2.848 103 G HA2 0.108 4.067 3.960 -0.002 0.000 0.208 103 G HA3 0.108 4.067 3.960 -0.002 0.000 0.208 103 G C 0.408 175.295 174.900 -0.021 0.000 1.152 103 G CA 0.815 45.908 45.100 -0.012 0.000 0.789 103 G HN 0.498 nan 8.290 nan 0.000 0.531 104 V N -2.203 117.680 119.914 -0.052 0.000 3.130 104 V HA 0.634 4.753 4.120 -0.002 0.000 0.310 104 V C -0.711 175.329 176.094 -0.089 0.000 1.158 104 V CA -1.289 60.954 62.300 -0.094 0.000 1.029 104 V CB 1.857 33.557 31.823 -0.205 0.000 1.057 104 V HN 0.131 nan 8.190 nan 0.000 0.436 105 D N 0.584 120.931 120.400 -0.089 0.000 2.361 105 D HA 0.069 4.707 4.640 -0.002 0.000 0.239 105 D C 0.654 176.930 176.300 -0.039 0.000 1.200 105 D CA -0.189 53.788 54.000 -0.038 0.000 0.915 105 D CB 0.386 41.171 40.800 -0.025 0.000 1.170 105 D HN 0.501 nan 8.370 nan 0.000 0.444 106 F N 0.229 120.114 119.950 -0.109 0.000 2.171 106 F HA -0.127 4.396 4.527 -0.005 0.000 0.300 106 F C 1.668 177.396 175.800 -0.120 0.000 1.090 106 F CA 1.469 59.407 58.000 -0.104 0.000 1.293 106 F CB -0.109 38.849 39.000 -0.070 0.000 1.013 106 F HN 0.261 nan 8.300 nan 0.000 0.486 107 D N -0.718 119.651 120.400 -0.052 0.000 2.144 107 D HA -0.137 4.501 4.640 -0.002 0.000 0.199 107 D C 2.284 178.426 176.300 -0.263 0.000 0.984 107 D CA 1.812 55.731 54.000 -0.134 0.000 0.834 107 D CB -0.556 40.215 40.800 -0.049 0.000 0.955 107 D HN 0.260 nan 8.370 nan 0.000 0.465 108 T N 0.458 114.820 114.554 -0.320 0.000 2.777 108 T HA -0.069 4.279 4.350 -0.002 0.000 0.266 108 T C 2.038 176.255 174.700 -0.805 0.000 1.040 108 T CA 1.337 63.097 62.100 -0.566 0.000 1.141 108 T CB -0.277 68.242 68.868 -0.581 0.000 0.868 108 T HN 0.175 nan 8.240 nan 0.000 0.444 109 A N 1.865 124.325 122.820 -0.601 0.000 1.908 109 A HA -0.165 4.153 4.320 -0.002 0.000 0.218 109 A C 2.270 179.606 177.584 -0.412 0.000 1.181 109 A CA 1.688 53.430 52.037 -0.491 0.000 0.627 109 A CB -0.469 18.307 19.000 -0.373 0.000 0.818 109 A HN 0.451 nan 8.150 nan 0.000 0.445 110 K N -0.504 119.594 120.400 -0.502 0.000 2.057 110 K HA -0.028 4.291 4.320 -0.002 0.000 0.206 110 K C 2.343 178.834 176.600 -0.182 0.000 1.050 110 K CA 1.050 57.117 56.287 -0.367 0.000 0.935 110 K CB -0.314 31.956 32.500 -0.383 0.000 0.715 110 K HN 0.446 nan 8.250 nan 0.000 0.439 111 A N 1.112 123.823 122.820 -0.182 0.000 1.902 111 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 111 A C 1.884 179.549 177.584 0.135 0.000 1.181 111 A CA 1.334 53.348 52.037 -0.038 0.000 0.623 111 A CB -0.620 18.347 19.000 -0.055 0.000 0.818 111 A HN 0.159 nan 8.150 nan 0.000 0.443 112 F N 0.878 120.744 119.950 -0.139 0.000 2.171 112 F HA -0.093 4.431 4.527 -0.004 0.000 0.300 112 F C 2.739 178.502 175.800 -0.061 0.000 1.090 112 F CA 1.321 59.258 58.000 -0.104 0.000 1.293 112 F CB -1.694 37.234 39.000 -0.120 0.000 1.013 112 F HN 0.167 nan 8.300 nan 0.000 0.486 113 T N 0.349 114.967 114.554 0.106 0.000 2.684 113 T HA -0.183 4.165 4.350 -0.002 0.000 0.267 113 T C 1.826 176.546 174.700 0.034 0.000 1.036 113 T CA 1.534 63.659 62.100 0.041 0.000 1.148 113 T CB -0.323 68.526 68.868 -0.031 0.000 0.863 113 T HN 0.138 nan 8.240 nan 0.000 0.436 114 N N 1.176 119.891 118.700 0.025 0.000 2.120 114 N HA -0.081 4.658 4.740 -0.002 0.000 0.188 114 N C 1.918 177.454 175.510 0.043 0.000 1.024 114 N CA 1.064 54.128 53.050 0.024 0.000 0.852 114 N CB -0.301 38.197 38.487 0.018 0.000 1.003 114 N HN 0.575 nan 8.380 nan 0.000 0.424 115 E N 0.673 120.913 120.200 0.067 0.000 2.051 115 E HA -0.128 4.220 4.350 -0.002 0.000 0.192 115 E C 2.114 178.737 176.600 0.038 0.000 0.991 115 E CA 1.024 57.458 56.400 0.056 0.000 0.799 115 E CB -0.183 29.557 29.700 0.067 0.000 0.748 115 E HN 0.547 nan 8.360 nan 0.000 0.449 116 I N -0.814 119.781 120.570 0.042 0.000 2.439 116 I HA -0.135 4.033 4.170 -0.002 0.000 0.251 116 I C 2.357 178.504 176.117 0.050 0.000 1.139 116 I CA 1.281 62.603 61.300 0.036 0.000 1.438 116 I CB -0.282 37.744 38.000 0.042 0.000 1.085 116 I HN 0.001 nan 8.210 nan 0.000 0.427 117 E N 1.885 122.118 120.200 0.055 0.000 2.118 117 E HA -0.257 4.091 4.350 -0.002 0.000 0.195 117 E C 1.617 178.260 176.600 0.071 0.000 0.992 117 E CA 1.608 58.052 56.400 0.074 0.000 0.804 117 E CB -0.020 29.703 29.700 0.038 0.000 0.741 117 E HN 0.558 nan 8.360 nan 0.000 0.458 118 N N -0.105 118.623 118.700 0.047 0.000 2.446 118 N HA -0.013 4.725 4.740 -0.002 0.000 0.179 118 N C 1.285 176.812 175.510 0.027 0.000 1.054 118 N CA 0.611 53.684 53.050 0.037 0.000 0.905 118 N CB 0.134 38.638 38.487 0.028 0.000 0.973 118 N HN 0.183 nan 8.380 nan 0.000 0.448 119 R N -0.829 119.685 120.500 0.023 0.000 2.257 119 R HA 0.206 4.544 4.340 -0.002 0.000 0.195 119 R C 0.407 176.710 176.300 0.004 0.000 0.921 119 R CA -0.118 55.986 56.100 0.007 0.000 1.069 119 R CB 0.229 30.527 30.300 -0.003 0.000 1.115 119 R HN 0.039 nan 8.270 nan 0.000 0.571 120 C N 3.485 122.794 119.300 0.016 0.000 2.638 120 C HA 0.164 4.623 4.460 -0.002 0.000 0.410 120 C C -1.211 173.777 174.990 -0.003 0.000 1.404 120 C CA -1.723 57.300 59.018 0.007 0.000 1.651 120 C CB 0.705 28.460 27.740 0.025 0.000 2.495 120 C HN 0.252 nan 8.230 nan 0.000 0.606 121 P HA -0.135 nan 4.420 nan 0.000 0.216 121 P C 1.660 178.939 177.300 -0.036 0.000 1.153 121 P CA 1.479 64.562 63.100 -0.027 0.000 0.858 121 P CB 0.038 31.717 31.700 -0.034 0.000 0.789 122 V N -0.651 119.236 119.914 -0.046 0.000 2.358 122 V HA -0.203 3.915 4.120 -0.002 0.000 0.246 122 V C 2.591 178.607 176.094 -0.130 0.000 1.047 122 V CA 2.248 64.500 62.300 -0.080 0.000 1.035 122 V CB -1.511 30.262 31.823 -0.083 0.000 0.658 122 V HN 0.207 nan 8.190 nan 0.000 0.452 123 S N -0.290 115.353 115.700 -0.094 0.000 2.365 123 S HA -0.291 4.177 4.470 -0.002 0.000 0.225 123 S C 2.095 176.713 174.600 0.031 0.000 1.039 123 S CA 2.042 60.217 58.200 -0.042 0.000 1.033 123 S CB -0.240 63.039 63.200 0.133 0.000 0.887 123 S HN 0.624 nan 8.310 nan 0.000 0.447 124 K N 0.433 120.848 120.400 0.024 0.000 2.097 124 K HA -0.008 4.311 4.320 -0.002 0.000 0.206 124 K C 2.114 178.721 176.600 0.012 0.000 1.049 124 K CA 1.335 57.641 56.287 0.031 0.000 0.933 124 K CB -0.367 32.140 32.500 0.012 0.000 0.717 124 K HN 0.389 nan 8.250 nan 0.000 0.442 125 L N 0.788 121.997 121.223 -0.022 0.000 2.079 125 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 125 L C 2.077 178.935 176.870 -0.020 0.000 1.081 125 L CA 1.089 55.914 54.840 -0.024 0.000 0.752 125 L CB -0.307 41.729 42.059 -0.039 0.000 0.896 125 L HN 0.190 nan 8.230 nan 0.000 0.433 126 L N -0.796 120.393 121.223 -0.057 0.000 2.509 126 L HA -0.059 4.280 4.340 -0.002 0.000 0.222 126 L C 2.422 179.367 176.870 0.126 0.000 1.123 126 L CA 0.175 54.989 54.840 -0.044 0.000 0.856 126 L CB -0.330 41.528 42.059 -0.335 0.000 0.985 126 L HN 0.210 nan 8.230 nan 0.000 0.456 127 K N 0.997 121.485 120.400 0.147 0.000 2.059 127 K HA -0.203 4.116 4.320 -0.002 0.000 0.212 127 K C 1.188 177.864 176.600 0.127 0.000 1.050 127 K CA 1.735 58.129 56.287 0.178 0.000 0.927 127 K CB 0.095 32.663 32.500 0.113 0.000 0.714 127 K HN 0.302 nan 8.250 nan 0.000 0.447 128 N N 0.145 118.897 118.700 0.086 0.000 2.268 128 N HA -0.022 4.717 4.740 -0.002 0.000 0.204 128 N C 1.025 176.574 175.510 0.064 0.000 1.124 128 N CA 0.596 53.685 53.050 0.065 0.000 0.838 128 N CB 0.793 39.307 38.487 0.045 0.000 0.994 128 N HN 0.290 nan 8.380 nan 0.000 0.489 129 S N -0.504 115.246 115.700 0.084 0.000 2.453 129 S HA 0.041 4.509 4.470 -0.002 0.000 0.231 129 S C 1.700 176.349 174.600 0.081 0.000 1.005 129 S CA 0.905 59.152 58.200 0.078 0.000 0.949 129 S CB -0.236 63.019 63.200 0.091 0.000 0.774 129 S HN 0.346 nan 8.310 nan 0.000 0.510 130 G N 1.478 110.332 108.800 0.091 0.000 2.189 130 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.267 130 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.267 130 G C 0.491 175.449 174.900 0.097 0.000 0.975 130 G CA 0.471 45.619 45.100 0.079 0.000 0.644 130 G HN 0.590 nan 8.290 nan 0.000 0.537 131 N N -1.155 117.626 118.700 0.136 0.000 2.177 131 N HA 0.273 5.012 4.740 -0.002 0.000 0.218 131 N C -0.482 175.168 175.510 0.233 0.000 1.182 131 N CA -0.132 53.013 53.050 0.158 0.000 0.882 131 N CB 0.501 39.080 38.487 0.153 0.000 1.052 131 N HN 0.499 nan 8.380 nan 0.000 0.519 132 Y N 1.552 121.900 120.300 0.080 0.000 2.350 132 Y HA 0.573 5.122 4.550 -0.003 0.000 0.338 132 Y C -0.506 175.449 175.900 0.091 0.000 0.961 132 Y CA -1.147 57.004 58.100 0.085 0.000 1.100 132 Y CB 0.823 39.321 38.460 0.063 0.000 1.179 132 Y HN -0.042 nan 8.280 nan 0.000 0.454 133 T N 5.186 119.651 114.554 -0.148 0.000 2.916 133 T HA 0.756 5.105 4.350 -0.002 0.000 0.292 133 T C -1.226 173.253 174.700 -0.367 0.000 1.055 133 T CA -0.815 61.161 62.100 -0.207 0.000 1.009 133 T CB 2.094 71.052 68.868 0.150 0.000 1.118 133 T HN 0.765 nan 8.240 nan 0.000 0.497 134 I N 1.051 121.424 120.570 -0.327 0.000 2.656 134 I HA 0.601 4.769 4.170 -0.002 0.000 0.292 134 I C -1.518 174.510 176.117 -0.148 0.000 1.144 134 I CA -0.733 60.379 61.300 -0.313 0.000 1.038 134 I CB 2.042 39.875 38.000 -0.279 0.000 1.244 134 I HN 1.096 nan 8.210 nan 0.000 0.420 135 E N 3.934 124.049 120.200 -0.141 0.000 2.408 135 E HA 0.535 4.884 4.350 -0.002 0.000 0.275 135 E C -1.687 174.920 176.600 0.011 0.000 0.935 135 E CA -0.861 55.539 56.400 -0.000 0.000 0.775 135 E CB 2.013 31.792 29.700 0.132 0.000 1.277 135 E HN 0.381 nan 8.360 nan 0.000 0.455 136 T N 1.144 115.715 114.554 0.028 0.000 2.799 136 T HA 0.517 4.866 4.350 -0.002 0.000 0.286 136 T C -0.059 174.769 174.700 0.214 0.000 0.973 136 T CA -0.541 61.559 62.100 -0.001 0.000 1.035 136 T CB 1.049 69.732 68.868 -0.307 0.000 0.932 136 T HN 0.535 nan 8.240 nan 0.000 0.469 137 V N 0.372 120.423 119.914 0.228 0.000 3.141 137 V HA 0.791 4.910 4.120 -0.002 0.000 0.312 137 V C 0.770 176.996 176.094 0.221 0.000 1.157 137 V CA -0.660 61.804 62.300 0.274 0.000 1.041 137 V CB 1.606 33.560 31.823 0.219 0.000 1.071 137 V HN 0.862 nan 8.190 nan 0.000 0.441 138 T N -2.159 112.468 114.554 0.122 0.000 3.001 138 T HA 0.377 4.725 4.350 -0.002 0.000 0.251 138 T C 0.144 174.781 174.700 -0.104 0.000 1.040 138 T CA 0.879 62.991 62.100 0.020 0.000 0.985 138 T CB -0.516 68.350 68.868 -0.004 0.000 1.011 138 T HN 1.183 nan 8.240 nan 0.000 0.509 139 D N -0.439 119.886 120.400 -0.125 0.000 2.713 139 D HA 0.311 4.950 4.640 -0.002 0.000 0.306 139 D C -1.147 175.084 176.300 -0.115 0.000 1.299 139 D CA -1.061 52.792 54.000 -0.246 0.000 0.823 139 D CB -0.139 40.591 40.800 -0.117 0.000 1.353 139 D HN -0.068 nan 8.370 nan 0.000 0.447 140 F N 0.118 120.085 119.950 0.029 0.000 2.837 140 F HA 0.390 4.918 4.527 0.002 0.000 0.298 140 F C 0.635 176.451 175.800 0.027 0.000 1.161 140 F CA -0.762 57.257 58.000 0.032 0.000 1.353 140 F CB -0.362 38.654 39.000 0.028 0.000 0.951 140 F HN -0.063 nan 8.300 nan 0.000 0.508 141 K N 0.844 121.344 120.400 0.166 0.000 2.258 141 K HA 0.425 4.744 4.320 -0.002 0.000 0.264 141 K C 0.778 177.439 176.600 0.101 0.000 1.007 141 K CA 0.777 57.127 56.287 0.105 0.000 0.941 141 K CB 0.031 32.566 32.500 0.059 0.000 0.966 141 K HN 0.441 nan 8.250 nan 0.000 0.480 142 D N 0.000 120.443 120.400 0.071 0.000 6.856 142 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 142 D CA 0.000 54.033 54.000 0.055 0.000 0.868 142 D CB 0.000 40.826 40.800 0.044 0.000 0.688 142 D HN 0.000 nan 8.370 nan 0.000 0.683