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 1ykk_1_G DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.004 0.000 0.726 2 I N 1.577 122.150 120.570 0.004 0.000 2.379 2 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 2 I C 0.259 176.378 176.117 0.004 0.000 1.063 2 I CA 0.046 61.348 61.300 0.004 0.000 1.351 2 I CB 0.142 38.144 38.000 0.004 0.000 1.410 2 I HN 0.266 nan 8.210 nan 0.000 0.505 3 E N 6.104 126.307 120.200 0.004 0.000 2.158 3 E HA 0.437 4.787 4.350 -0.000 0.000 0.271 3 E C -0.553 176.049 176.600 0.004 0.000 0.911 3 E CA -0.910 55.492 56.400 0.004 0.000 0.767 3 E CB 2.775 32.477 29.700 0.003 0.000 1.120 3 E HN 0.235 nan 8.360 nan 0.000 0.405 4 L N 1.517 122.743 121.223 0.004 0.000 2.544 4 L HA 0.382 4.722 4.340 -0.000 0.000 0.256 4 L C 0.414 177.286 176.870 0.004 0.000 1.097 4 L CA -0.705 54.138 54.840 0.004 0.000 0.812 4 L CB 0.218 42.280 42.059 0.006 0.000 1.440 4 L HN 0.444 nan 8.230 nan 0.000 0.496 5 L N 2.762 123.988 121.223 0.004 0.000 2.453 5 L HA 0.190 4.529 4.340 -0.000 0.000 0.272 5 L C -1.765 175.108 176.870 0.005 0.000 1.182 5 L CA -1.455 53.387 54.840 0.004 0.000 0.858 5 L CB 0.041 42.102 42.059 0.003 0.000 1.120 5 L HN 0.490 nan 8.230 nan 0.000 0.474 6 P HA 0.110 nan 4.420 nan 0.000 0.278 6 P C -0.720 176.584 177.300 0.007 0.000 1.238 6 P CA -0.548 62.555 63.100 0.006 0.000 0.794 6 P CB 1.015 32.717 31.700 0.004 0.000 0.955 7 E N 0.837 121.043 120.200 0.010 0.000 2.383 7 E HA 0.088 4.438 4.350 -0.000 0.000 0.264 7 E C -0.391 176.217 176.600 0.014 0.000 1.050 7 E CA -0.266 56.143 56.400 0.014 0.000 0.896 7 E CB 0.466 30.177 29.700 0.019 0.000 0.982 7 E HN 0.337 nan 8.360 nan 0.000 0.424 8 T N 5.855 120.419 114.554 0.017 0.000 2.867 8 T HA 0.117 4.467 4.350 -0.000 0.000 0.297 8 T C -2.200 172.514 174.700 0.023 0.000 0.989 8 T CA -0.845 61.265 62.100 0.017 0.000 1.159 8 T CB 0.505 69.383 68.868 0.016 0.000 0.928 8 T HN 0.376 nan 8.240 nan 0.000 0.538 9 P HA 0.222 nan 4.420 nan 0.000 0.271 9 P C -0.303 177.015 177.300 0.030 0.000 1.216 9 P CA -0.363 62.748 63.100 0.018 0.000 0.776 9 P CB 0.603 32.308 31.700 0.010 0.000 0.881 10 S N 2.314 118.037 115.700 0.038 0.000 2.592 10 S HA 0.245 4.715 4.470 -0.000 0.000 0.271 10 S C -0.514 174.112 174.600 0.044 0.000 1.326 10 S CA -0.308 57.930 58.200 0.064 0.000 1.024 10 S CB -0.033 63.217 63.200 0.084 0.000 0.921 10 S HN 0.296 nan 8.310 nan 0.000 0.527 11 Q N 1.105 120.939 119.800 0.057 0.000 2.456 11 Q HA 0.274 4.614 4.340 -0.000 0.000 0.284 11 Q C -0.479 175.556 176.000 0.058 0.000 1.061 11 Q CA -0.620 55.206 55.803 0.038 0.000 0.799 11 Q CB 1.593 30.345 28.738 0.023 0.000 1.445 11 Q HN 0.799 nan 8.270 nan 0.000 0.411 12 T N -0.040 114.537 114.554 0.039 0.000 2.937 12 T HA 0.143 4.493 4.350 -0.000 0.000 0.316 12 T C 1.201 175.929 174.700 0.048 0.000 1.079 12 T CA 0.813 62.941 62.100 0.048 0.000 1.131 12 T CB 0.484 69.361 68.868 0.014 0.000 1.000 12 T HN 0.625 nan 8.240 nan 0.000 0.549 13 A N 3.484 126.351 122.820 0.079 0.000 2.015 13 A HA 0.448 4.768 4.320 -0.000 0.000 0.219 13 A C 1.475 179.033 177.584 -0.042 0.000 1.163 13 A CA 1.109 53.159 52.037 0.023 0.000 0.646 13 A CB -1.417 17.631 19.000 0.080 0.000 0.806 13 A HN 2.034 nan 8.150 nan 0.000 0.448 14 G N -1.607 107.169 108.800 -0.040 0.000 2.781 14 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.683 14 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.683 14 G C -1.228 173.568 174.900 -0.174 0.000 1.390 14 G CA -0.189 44.856 45.100 -0.092 0.000 0.850 14 G HN 0.193 nan 8.290 nan 0.000 0.557 15 P HA -0.052 nan 4.420 nan 0.000 0.221 15 P C 0.578 177.582 177.300 -0.494 0.000 1.150 15 P CA 1.544 64.361 63.100 -0.472 0.000 0.800 15 P CB 0.007 31.250 31.700 -0.761 0.000 0.787 16 Y N -0.829 119.420 120.300 -0.085 0.000 2.746 16 Y HA 0.188 4.738 4.550 -0.000 0.000 0.312 16 Y C 2.043 177.849 175.900 -0.157 0.000 1.117 16 Y CA -0.837 57.204 58.100 -0.098 0.000 1.324 16 Y CB -0.863 37.560 38.460 -0.061 0.000 1.173 16 Y HN -0.229 nan 8.280 nan 0.000 0.529 17 V N -0.177 119.629 119.914 -0.179 0.000 2.490 17 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 17 V C 1.794 177.739 176.094 -0.249 0.000 1.061 17 V CA 2.254 64.394 62.300 -0.267 0.000 1.064 17 V CB -0.222 31.406 31.823 -0.325 0.000 0.670 17 V HN 0.640 nan 8.190 nan 0.000 0.461 18 H N 0.305 119.355 119.070 -0.035 0.000 2.421 18 H HA -0.108 4.448 4.556 0.000 0.000 0.298 18 H C 2.225 177.514 175.328 -0.064 0.000 1.087 18 H CA 1.760 57.792 56.048 -0.028 0.000 1.330 18 H CB -0.272 29.533 29.762 0.071 0.000 1.388 18 H HN 0.664 nan 8.280 nan 0.000 0.526 19 I N -1.470 119.138 120.570 0.063 0.000 2.454 19 I HA -0.030 4.140 4.170 -0.000 0.000 0.254 19 I C 2.199 178.285 176.117 -0.050 0.000 1.156 19 I CA 1.845 63.145 61.300 -0.000 0.000 1.433 19 I CB -0.053 37.939 38.000 -0.013 0.000 1.082 19 I HN 0.137 nan 8.210 nan 0.000 0.432 20 G N 0.605 109.354 108.800 -0.085 0.000 2.784 20 G HA2 0.310 4.269 3.960 -0.000 0.000 0.208 20 G HA3 0.310 4.269 3.960 -0.000 0.000 0.208 20 G C 1.333 176.143 174.900 -0.150 0.000 1.120 20 G CA 0.034 45.066 45.100 -0.114 0.000 0.774 20 G HN 0.394 nan 8.290 nan 0.000 0.528 21 L N -0.441 120.651 121.223 -0.219 0.000 2.878 21 L HA 0.480 4.820 4.340 -0.000 0.000 0.253 21 L C 1.057 177.902 176.870 -0.041 0.000 1.135 21 L CA 0.301 54.987 54.840 -0.257 0.000 0.943 21 L CB 1.039 42.631 42.059 -0.779 0.000 1.307 21 L HN 0.162 nan 8.230 nan 0.000 0.545 22 A N -0.213 122.587 122.820 -0.033 0.000 3.453 22 A HA 0.402 4.722 4.320 -0.000 0.000 0.262 22 A C 0.580 178.029 177.584 -0.226 0.000 1.026 22 A CA -0.308 51.680 52.037 -0.082 0.000 0.938 22 A CB 0.016 19.153 19.000 0.227 0.000 1.246 22 A HN 0.072 nan 8.150 nan 0.000 0.546 23 L N 0.164 121.258 121.223 -0.214 0.000 2.089 23 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 23 L C 2.347 179.085 176.870 -0.222 0.000 1.079 23 L CA 2.469 57.204 54.840 -0.175 0.000 0.758 23 L CB -0.312 41.665 42.059 -0.136 0.000 0.891 23 L HN 0.787 nan 8.230 nan 0.000 0.433 24 E N -0.683 119.283 120.200 -0.390 0.000 2.112 24 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 24 E C 2.247 178.681 176.600 -0.276 0.000 0.979 24 E CA 0.817 57.003 56.400 -0.356 0.000 0.814 24 E CB 0.007 29.395 29.700 -0.520 0.000 0.762 24 E HN 0.462 nan 8.360 nan 0.000 0.460 25 A N 1.020 123.617 122.820 -0.371 0.000 1.969 25 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 25 A C 2.274 179.795 177.584 -0.105 0.000 1.169 25 A CA 1.479 53.405 52.037 -0.185 0.000 0.635 25 A CB -0.465 18.420 19.000 -0.192 0.000 0.810 25 A HN 0.377 nan 8.150 nan 0.000 0.445 26 A N -1.625 121.153 122.820 -0.070 0.000 1.854 26 A HA 0.350 4.670 4.320 -0.000 0.000 0.214 26 A C 1.955 179.547 177.584 0.014 0.000 1.192 26 A CA 1.971 54.032 52.037 0.039 0.000 0.611 26 A CB -0.765 18.270 19.000 0.059 0.000 0.832 26 A HN 1.812 nan 8.150 nan 0.000 0.442 27 G N -1.882 106.901 108.800 -0.028 0.000 2.173 27 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.142 27 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.142 27 G C -0.442 174.438 174.900 -0.033 0.000 1.019 27 G CA -0.003 45.083 45.100 -0.024 0.000 0.699 27 G HN 0.417 nan 8.290 nan 0.000 0.495 28 N N 1.614 120.287 118.700 -0.046 0.000 2.492 28 N HA 0.579 5.319 4.740 -0.000 0.000 0.289 28 N C -2.293 173.183 175.510 -0.056 0.000 1.133 28 N CA -1.438 51.583 53.050 -0.048 0.000 0.961 28 N CB 1.430 39.888 38.487 -0.048 0.000 1.186 28 N HN 0.112 nan 8.380 nan 0.000 0.493 29 P HA 0.029 nan 4.420 nan 0.000 0.267 29 P C -0.143 177.126 177.300 -0.052 0.000 1.205 29 P CA -0.070 63.003 63.100 -0.044 0.000 0.765 29 P CB 0.110 31.790 31.700 -0.033 0.000 0.828 30 T N 1.645 116.166 114.554 -0.056 0.000 2.849 30 T HA 0.406 4.756 4.350 -0.000 0.000 0.284 30 T C 0.605 175.285 174.700 -0.033 0.000 1.004 30 T CA -0.692 61.374 62.100 -0.058 0.000 1.021 30 T CB 1.154 69.980 68.868 -0.070 0.000 1.013 30 T HN 0.295 nan 8.240 nan 0.000 0.527 31 R N 0.143 120.628 120.500 -0.025 0.000 2.527 31 R HA 0.327 4.667 4.340 -0.000 0.000 0.243 31 R C 1.195 177.498 176.300 0.004 0.000 1.206 31 R CA -0.839 55.256 56.100 -0.009 0.000 1.134 31 R CB 0.277 30.573 30.300 -0.005 0.000 1.347 31 R HN 0.671 nan 8.270 nan 0.000 0.580 32 D N 0.825 121.233 120.400 0.013 0.000 2.117 32 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 32 D C -0.055 176.270 176.300 0.041 0.000 0.987 32 D CA 1.686 55.700 54.000 0.024 0.000 0.829 32 D CB 0.304 41.118 40.800 0.023 0.000 0.961 32 D HN 0.341 nan 8.370 nan 0.000 0.460 33 Q N 0.587 120.419 119.800 0.052 0.000 2.327 33 Q HA 0.287 4.627 4.340 -0.000 0.000 0.270 33 Q C -0.793 175.266 176.000 0.099 0.000 1.022 33 Q CA -0.470 55.385 55.803 0.087 0.000 0.773 33 Q CB 2.316 31.115 28.738 0.101 0.000 1.251 33 Q HN -0.028 nan 8.270 nan 0.000 0.457 34 E N 2.402 122.679 120.200 0.129 0.000 2.238 34 E HA 0.382 4.732 4.350 -0.000 0.000 0.267 34 E C -0.795 175.957 176.600 0.254 0.000 0.887 34 E CA -0.919 55.565 56.400 0.140 0.000 0.769 34 E CB 2.248 31.991 29.700 0.073 0.000 1.187 34 E HN 0.492 nan 8.360 nan 0.000 0.416 35 I N 2.614 123.332 120.570 0.247 0.000 2.308 35 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 35 I C 0.285 176.676 176.117 0.457 0.000 1.078 35 I CA 0.018 61.499 61.300 0.302 0.000 1.292 35 I CB 0.301 38.360 38.000 0.099 0.000 1.423 35 I HN 0.301 nan 8.210 nan 0.000 0.493 36 W N 5.345 126.745 121.300 0.167 0.000 3.564 36 W HA 0.181 4.841 4.660 -0.000 0.000 0.499 36 W C 0.748 177.325 176.519 0.096 0.000 1.284 36 W CA -0.613 56.805 57.345 0.121 0.000 0.898 36 W CB 1.074 30.604 29.460 0.117 0.000 2.588 36 W HN 0.525 nan 8.180 nan 0.000 0.680 37 N N 1.375 119.682 118.700 -0.656 0.000 2.398 37 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 37 N C -0.081 175.374 175.510 -0.092 0.000 1.122 37 N CA 0.254 53.000 53.050 -0.507 0.000 0.866 37 N CB -0.206 37.817 38.487 -0.773 0.000 0.970 37 N HN 0.068 nan 8.380 nan 0.000 0.462 38 R N 0.387 120.900 120.500 0.022 0.000 2.522 38 R HA 0.321 4.661 4.340 -0.000 0.000 0.290 38 R C 0.341 176.660 176.300 0.031 0.000 1.216 38 R CA -0.318 55.830 56.100 0.080 0.000 1.250 38 R CB -0.015 30.337 30.300 0.086 0.000 1.143 38 R HN 0.055 nan 8.270 nan 0.000 0.553 39 L N 1.038 122.251 121.223 -0.017 0.000 2.131 39 L HA 0.256 4.595 4.340 -0.000 0.000 0.206 39 L C 0.781 177.529 176.870 -0.204 0.000 1.087 39 L CA 1.095 55.822 54.840 -0.189 0.000 0.767 39 L CB -0.130 41.759 42.059 -0.284 0.000 0.917 39 L HN 0.451 nan 8.230 nan 0.000 0.441 40 A N -0.482 122.361 122.820 0.038 0.000 2.318 40 A HA 0.537 4.857 4.320 -0.000 0.000 0.324 40 A C -0.222 177.461 177.584 0.165 0.000 1.170 40 A CA -0.606 51.530 52.037 0.166 0.000 0.810 40 A CB 0.592 19.687 19.000 0.159 0.000 1.198 40 A HN 0.034 nan 8.150 nan 0.000 0.484 41 K N 2.621 123.122 120.400 0.168 0.000 2.118 41 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 41 K C -1.832 174.911 176.600 0.238 0.000 1.000 41 K CA -1.800 54.575 56.287 0.148 0.000 0.929 41 K CB 1.117 33.671 32.500 0.089 0.000 1.021 41 K HN 0.300 nan 8.250 nan 0.000 0.463 42 P HA -0.245 nan 4.420 nan 0.000 0.218 42 P C 0.203 177.498 177.300 -0.008 0.000 1.150 42 P CA 1.494 64.613 63.100 0.030 0.000 0.841 42 P CB 0.115 31.804 31.700 -0.018 0.000 0.784 43 D N -1.983 118.457 120.400 0.067 0.000 2.395 43 D HA 0.152 4.792 4.640 -0.000 0.000 0.226 43 D C 0.216 176.584 176.300 0.112 0.000 1.146 43 D CA -0.306 53.728 54.000 0.056 0.000 0.830 43 D CB -0.380 40.438 40.800 0.030 0.000 0.958 43 D HN 0.006 nan 8.370 nan 0.000 0.501 44 A N 1.990 124.943 122.820 0.222 0.000 2.354 44 A HA 0.501 4.821 4.320 -0.000 0.000 0.269 44 A C -2.143 175.539 177.584 0.163 0.000 1.109 44 A CA -1.169 50.978 52.037 0.183 0.000 0.800 44 A CB 0.280 19.393 19.000 0.188 0.000 1.045 44 A HN 0.098 nan 8.150 nan 0.000 0.489 45 P HA 0.450 nan 4.420 nan 0.000 0.271 45 P C 0.415 177.650 177.300 -0.108 0.000 1.218 45 P CA 1.141 64.222 63.100 -0.032 0.000 0.780 45 P CB 0.868 32.524 31.700 -0.074 0.000 0.901 46 G N 1.110 109.871 108.800 -0.066 0.000 2.525 46 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 46 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 46 G C -1.108 173.788 174.900 -0.006 0.000 1.290 46 G CA -0.739 44.296 45.100 -0.108 0.000 0.915 46 G HN 0.689 nan 8.290 nan 0.000 0.548 47 E N 0.499 120.666 120.200 -0.055 0.000 2.070 47 E HA 0.214 4.564 4.350 -0.000 0.000 0.282 47 E C 0.086 176.703 176.600 0.028 0.000 1.104 47 E CA -0.453 55.954 56.400 0.012 0.000 0.876 47 E CB -0.031 29.648 29.700 -0.035 0.000 1.055 47 E HN 0.476 nan 8.360 nan 0.000 0.401 48 H N 5.577 124.644 119.070 -0.006 0.000 2.899 48 H HA 0.129 4.685 4.556 -0.000 0.000 0.303 48 H C 0.405 175.770 175.328 0.062 0.000 1.042 48 H CA 0.194 56.264 56.048 0.037 0.000 1.479 48 H CB 0.252 30.043 29.762 0.048 0.000 1.493 48 H HN 0.476 nan 8.280 nan 0.000 0.534 49 I N 0.987 121.641 120.570 0.141 0.000 2.957 49 I HA 0.432 4.602 4.170 -0.000 0.000 0.310 49 I C -1.208 175.001 176.117 0.153 0.000 1.063 49 I CA -1.417 59.985 61.300 0.170 0.000 1.033 49 I CB 2.179 40.336 38.000 0.263 0.000 1.230 49 I HN 0.227 nan 8.210 nan 0.000 0.447 50 L N 4.503 125.802 121.223 0.125 0.000 2.325 50 L HA 0.619 4.959 4.340 -0.000 0.000 0.281 50 L C -1.461 175.451 176.870 0.069 0.000 1.004 50 L CA -0.318 54.534 54.840 0.020 0.000 0.823 50 L CB 1.445 43.488 42.059 -0.027 0.000 1.236 50 L HN 0.614 nan 8.230 nan 0.000 0.415 51 L N 6.689 127.940 121.223 0.046 0.000 2.296 51 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 51 L C -0.835 175.942 176.870 -0.156 0.000 1.023 51 L CA -0.811 54.087 54.840 0.098 0.000 0.812 51 L CB 1.624 43.858 42.059 0.291 0.000 1.223 51 L HN 0.540 nan 8.230 nan 0.000 0.421 52 L N 1.108 122.088 121.223 -0.404 0.000 2.415 52 L HA 1.085 5.425 4.340 -0.000 0.000 0.256 52 L C -0.451 175.789 176.870 -1.050 0.000 1.010 52 L CA -0.590 53.779 54.840 -0.785 0.000 0.826 52 L CB 1.140 42.963 42.059 -0.393 0.000 1.405 52 L HN 0.620 nan 8.230 nan 0.000 0.410 53 G N 0.509 108.493 108.800 -1.360 0.000 2.368 53 G HA2 0.472 4.432 3.960 -0.000 0.000 0.293 53 G HA3 0.472 4.432 3.960 -0.000 0.000 0.293 53 G C -2.113 172.374 174.900 -0.689 0.000 1.467 53 G CA -0.647 43.921 45.100 -0.887 0.000 0.804 53 G HN 0.753 nan 8.290 nan 0.000 0.535 54 Q N -0.995 118.658 119.800 -0.244 0.000 2.387 54 Q HA 0.675 5.015 4.340 -0.000 0.000 0.273 54 Q C -0.968 174.987 176.000 -0.075 0.000 1.089 54 Q CA -1.014 54.681 55.803 -0.180 0.000 0.824 54 Q CB 3.257 31.804 28.738 -0.319 0.000 1.367 54 Q HN 0.393 nan 8.270 nan 0.000 0.443 55 V N 2.119 121.968 119.914 -0.109 0.000 2.417 55 V HA 0.411 4.530 4.120 -0.000 0.000 0.291 55 V C -1.221 174.752 176.094 -0.201 0.000 1.024 55 V CA -0.648 61.641 62.300 -0.018 0.000 0.861 55 V CB 0.535 32.410 31.823 0.086 0.000 0.985 55 V HN 0.612 nan 8.190 nan 0.000 0.436 56 Y N 2.539 122.858 120.300 0.032 0.000 2.429 56 Y HA 0.531 5.081 4.550 -0.000 0.000 0.342 56 Y C 0.402 176.315 175.900 0.021 0.000 1.004 56 Y CA -1.055 57.055 58.100 0.017 0.000 1.075 56 Y CB 1.561 40.013 38.460 -0.013 0.000 1.214 56 Y HN 0.824 nan 8.280 nan 0.000 0.455 57 D N 0.013 120.521 120.400 0.181 0.000 2.507 57 D HA 0.209 4.849 4.640 -0.000 0.000 0.280 57 D C 1.425 177.773 176.300 0.080 0.000 1.219 57 D CA -0.430 53.637 54.000 0.111 0.000 1.085 57 D CB 0.138 40.992 40.800 0.092 0.000 1.134 57 D HN 0.632 nan 8.370 nan 0.000 0.583 58 G N -1.324 107.504 108.800 0.047 0.000 2.559 58 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.216 58 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.216 58 G C 0.858 175.743 174.900 -0.025 0.000 1.126 58 G CA 0.113 45.222 45.100 0.014 0.000 0.778 58 G HN 0.436 nan 8.290 nan 0.000 0.543 59 N N 0.298 118.970 118.700 -0.046 0.000 2.236 59 N HA 0.116 4.856 4.740 -0.000 0.000 0.196 59 N C 1.585 176.862 175.510 -0.388 0.000 1.114 59 N CA 0.735 53.680 53.050 -0.176 0.000 0.859 59 N CB 0.624 39.049 38.487 -0.102 0.000 0.982 59 N HN 0.337 nan 8.380 nan 0.000 0.493 60 G N 0.763 109.451 108.800 -0.187 0.000 2.143 60 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 60 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 60 G C -0.364 174.558 174.900 0.036 0.000 0.991 60 G CA 0.079 45.107 45.100 -0.120 0.000 0.689 60 G HN 0.542 nan 8.290 nan 0.000 0.522 61 H N -0.896 118.289 119.070 0.192 0.000 2.472 61 H HA 0.588 5.144 4.556 -0.000 0.000 0.335 61 H C 0.895 176.260 175.328 0.063 0.000 1.136 61 H CA -1.092 55.034 56.048 0.130 0.000 1.264 61 H CB 1.194 30.992 29.762 0.059 0.000 1.486 61 H HN 0.154 nan 8.280 nan 0.000 0.517 62 L N 2.827 124.090 121.223 0.067 0.000 2.455 62 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 62 L C -0.278 176.513 176.870 -0.131 0.000 1.174 62 L CA -0.295 54.434 54.840 -0.184 0.000 0.869 62 L CB 0.451 42.380 42.059 -0.218 0.000 1.130 62 L HN 0.380 nan 8.230 nan 0.000 0.474 63 V N 5.657 125.485 119.914 -0.143 0.000 2.339 63 V HA 0.169 4.289 4.120 -0.000 0.000 0.261 63 V C 1.035 177.055 176.094 -0.124 0.000 1.058 63 V CA -0.192 62.056 62.300 -0.087 0.000 0.897 63 V CB 0.668 32.479 31.823 -0.020 0.000 1.052 63 V HN 0.703 nan 8.190 nan 0.000 0.480 64 R N 2.573 122.923 120.500 -0.249 0.000 2.426 64 R HA 0.140 4.480 4.340 -0.000 0.000 0.263 64 R C -0.110 176.092 176.300 -0.163 0.000 0.961 64 R CA 0.219 56.094 56.100 -0.375 0.000 1.086 64 R CB 0.127 29.853 30.300 -0.957 0.000 1.186 64 R HN 0.899 nan 8.270 nan 0.000 0.537 65 D N -1.464 118.960 120.400 0.041 0.000 2.651 65 D HA -0.029 4.611 4.640 -0.000 0.000 0.280 65 D C -0.011 176.405 176.300 0.194 0.000 1.496 65 D CA -0.422 53.708 54.000 0.217 0.000 0.792 65 D CB 0.066 40.964 40.800 0.163 0.000 1.144 65 D HN -0.048 nan 8.370 nan 0.000 0.470 66 S N -0.236 115.603 115.700 0.232 0.000 2.617 66 S HA 0.612 5.082 4.470 -0.000 0.000 0.269 66 S C -0.388 174.462 174.600 0.417 0.000 1.292 66 S CA -0.788 57.558 58.200 0.242 0.000 1.010 66 S CB 1.032 64.322 63.200 0.149 0.000 0.944 66 S HN 0.235 nan 8.310 nan 0.000 0.536 67 F N 1.538 121.607 119.950 0.199 0.000 2.539 67 F HA 0.711 5.238 4.527 -0.000 0.000 0.318 67 F C -1.954 173.962 175.800 0.192 0.000 1.135 67 F CA -1.250 56.880 58.000 0.216 0.000 0.915 67 F CB 1.135 40.237 39.000 0.171 0.000 1.176 67 F HN 0.543 nan 8.300 nan 0.000 0.440 68 L N 5.129 125.937 121.223 -0.692 0.000 2.362 68 L HA 0.555 4.895 4.340 -0.000 0.000 0.271 68 L C -0.793 175.609 176.870 -0.779 0.000 1.002 68 L CA -0.499 53.979 54.840 -0.602 0.000 0.818 68 L CB 2.196 43.867 42.059 -0.647 0.000 1.298 68 L HN 0.545 nan 8.230 nan 0.000 0.420 69 E N 1.644 121.597 120.200 -0.411 0.000 2.222 69 E HA 0.681 5.031 4.350 -0.000 0.000 0.267 69 E C -1.266 175.209 176.600 -0.209 0.000 0.884 69 E CA -0.830 55.365 56.400 -0.342 0.000 0.764 69 E CB 2.948 32.670 29.700 0.036 0.000 1.169 69 E HN 0.409 nan 8.360 nan 0.000 0.413 70 V N -0.056 119.661 119.914 -0.330 0.000 2.680 70 V HA 0.616 4.736 4.120 -0.000 0.000 0.309 70 V C -0.991 175.191 176.094 0.146 0.000 1.052 70 V CA -0.867 61.375 62.300 -0.096 0.000 0.908 70 V CB 1.914 33.639 31.823 -0.163 0.000 1.001 70 V HN 0.795 nan 8.190 nan 0.000 0.431 71 W N 6.230 127.591 121.300 0.101 0.000 2.647 71 W HA 0.663 5.323 4.660 0.000 0.000 0.328 71 W C -1.248 175.429 176.519 0.263 0.000 1.018 71 W CA -0.472 57.031 57.345 0.263 0.000 1.245 71 W CB 2.022 31.677 29.460 0.325 0.000 1.356 71 W HN 0.998 nan 8.180 nan 0.000 0.443 72 Q N 3.882 123.558 119.800 -0.207 0.000 2.456 72 Q HA 0.777 5.117 4.340 -0.000 0.000 0.284 72 Q C -1.311 174.303 176.000 -0.644 0.000 1.061 72 Q CA -0.952 54.665 55.803 -0.310 0.000 0.799 72 Q CB 2.100 30.753 28.738 -0.141 0.000 1.445 72 Q HN 0.344 nan 8.270 nan 0.000 0.411 73 A N 1.322 123.539 122.820 -1.004 0.000 2.287 73 A HA 0.465 4.785 4.320 -0.000 0.000 0.273 73 A C -0.324 176.921 177.584 -0.565 0.000 1.091 73 A CA -0.015 51.358 52.037 -1.106 0.000 0.817 73 A CB 0.058 18.327 19.000 -1.218 0.000 1.069 73 A HN 0.894 nan 8.150 nan 0.000 0.492 74 D N -0.139 119.945 120.400 -0.527 0.000 2.376 74 D HA 0.393 5.033 4.640 -0.000 0.000 0.268 74 D C 1.119 177.065 176.300 -0.591 0.000 1.252 74 D CA 0.199 53.728 54.000 -0.785 0.000 1.041 74 D CB -0.009 40.379 40.800 -0.686 0.000 1.109 74 D HN 0.445 nan 8.370 nan 0.000 0.552 75 A N -0.708 121.775 122.820 -0.562 0.000 2.067 75 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 75 A C 1.502 178.920 177.584 -0.276 0.000 1.158 75 A CA 1.012 52.822 52.037 -0.378 0.000 0.661 75 A CB -0.706 18.101 19.000 -0.322 0.000 0.801 75 A HN 0.484 nan 8.150 nan 0.000 0.452 76 N N -0.686 117.858 118.700 -0.261 0.000 2.336 76 N HA 0.179 4.919 4.740 -0.000 0.000 0.189 76 N C 1.004 176.405 175.510 -0.182 0.000 1.113 76 N CA 0.919 53.858 53.050 -0.184 0.000 0.858 76 N CB 0.305 38.706 38.487 -0.144 0.000 0.970 76 N HN 0.594 nan 8.380 nan 0.000 0.471 77 G N 0.783 109.432 108.800 -0.252 0.000 2.160 77 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 77 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 77 G C -0.371 174.380 174.900 -0.247 0.000 1.022 77 G CA -0.123 44.822 45.100 -0.258 0.000 0.741 77 G HN 0.394 nan 8.290 nan 0.000 0.508 78 E N -0.909 119.131 120.200 -0.266 0.000 2.199 78 E HA 0.496 4.846 4.350 -0.000 0.000 0.269 78 E C -0.858 175.601 176.600 -0.234 0.000 0.899 78 E CA -0.969 55.335 56.400 -0.161 0.000 0.772 78 E CB 1.299 30.959 29.700 -0.067 0.000 1.155 78 E HN 0.269 nan 8.360 nan 0.000 0.408 79 Y N 2.072 122.330 120.300 -0.070 0.000 2.404 79 Y HA 0.046 4.596 4.550 0.000 0.000 0.344 79 Y C 0.359 176.275 175.900 0.026 0.000 0.995 79 Y CA -0.414 57.616 58.100 -0.117 0.000 1.201 79 Y CB 0.768 39.202 38.460 -0.044 0.000 1.151 79 Y HN 0.197 nan 8.280 nan 0.000 0.517 80 Q N 4.329 124.215 119.800 0.144 0.000 2.490 80 Q HA 0.030 4.370 4.340 -0.000 0.000 0.226 80 Q C 0.423 176.631 176.000 0.347 0.000 1.132 80 Q CA -0.182 55.745 55.803 0.207 0.000 0.928 80 Q CB 0.668 29.513 28.738 0.179 0.000 1.299 80 Q HN 0.817 nan 8.270 nan 0.000 0.528 81 D N 0.913 121.556 120.400 0.404 0.000 2.149 81 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 81 D C 0.356 176.829 176.300 0.288 0.000 0.972 81 D CA 0.332 54.597 54.000 0.443 0.000 0.835 81 D CB 0.047 41.035 40.800 0.314 0.000 0.966 81 D HN 0.311 nan 8.370 nan 0.000 0.476 82 A N 0.564 123.509 122.820 0.207 0.000 2.655 82 A HA 0.121 4.441 4.320 -0.000 0.000 0.297 82 A C -0.726 176.960 177.584 0.169 0.000 1.461 82 A CA -0.371 51.760 52.037 0.158 0.000 1.146 82 A CB -1.430 17.634 19.000 0.106 0.000 1.108 82 A HN 0.308 nan 8.150 nan 0.000 0.550 83 Y N 3.514 123.871 120.300 0.094 0.000 2.402 83 Y HA 0.306 4.856 4.550 0.000 0.000 0.333 83 Y C 0.272 176.216 175.900 0.072 0.000 1.076 83 Y CA 0.710 58.868 58.100 0.096 0.000 1.299 83 Y CB 0.362 38.885 38.460 0.104 0.000 1.197 83 Y HN 0.716 nan 8.280 nan 0.000 0.517 84 N N 5.606 124.157 118.700 -0.250 0.000 2.406 84 N HA 0.138 4.878 4.740 -0.000 0.000 0.283 84 N C -0.367 174.988 175.510 -0.257 0.000 1.074 84 N CA -0.483 52.499 53.050 -0.113 0.000 0.916 84 N CB 1.389 39.854 38.487 -0.037 0.000 1.639 84 N HN 0.841 nan 8.380 nan 0.000 0.485 85 L N 1.935 123.091 121.223 -0.111 0.000 2.551 85 L HA 0.057 4.397 4.340 -0.000 0.000 0.228 85 L C 1.335 178.174 176.870 -0.051 0.000 1.153 85 L CA 0.865 55.656 54.840 -0.081 0.000 0.851 85 L CB 0.085 42.168 42.059 0.041 0.000 0.959 85 L HN 0.573 nan 8.230 nan 0.000 0.451 86 E N -0.673 119.503 120.200 -0.041 0.000 2.385 86 E HA -0.000 4.349 4.350 -0.000 0.000 0.194 86 E C 0.241 176.828 176.600 -0.022 0.000 1.013 86 E CA -0.247 56.143 56.400 -0.017 0.000 0.866 86 E CB 0.248 29.948 29.700 -0.001 0.000 0.832 86 E HN 0.410 nan 8.360 nan 0.000 0.500 87 N N 0.656 119.323 118.700 -0.055 0.000 2.479 87 N HA 0.009 4.749 4.740 -0.000 0.000 0.257 87 N C 0.588 176.090 175.510 -0.014 0.000 1.232 87 N CA 0.241 53.268 53.050 -0.038 0.000 0.920 87 N CB 1.043 39.484 38.487 -0.077 0.000 1.105 87 N HN 0.038 nan 8.380 nan 0.000 0.444 88 A N 1.392 124.235 122.820 0.037 0.000 1.929 88 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 88 A C 0.395 178.064 177.584 0.142 0.000 1.176 88 A CA 1.090 53.176 52.037 0.082 0.000 0.628 88 A CB -0.145 18.910 19.000 0.092 0.000 0.816 88 A HN 0.576 nan 8.150 nan 0.000 0.444 89 F N -0.159 119.763 119.950 -0.046 0.000 2.569 89 F HA 0.535 5.061 4.527 -0.000 0.000 0.312 89 F C -1.337 174.424 175.800 -0.066 0.000 1.109 89 F CA -1.340 56.623 58.000 -0.062 0.000 0.919 89 F CB 1.538 40.489 39.000 -0.082 0.000 1.211 89 F HN -0.043 nan 8.300 nan 0.000 0.446 90 N N 3.189 121.352 118.700 -0.895 0.000 2.354 90 N HA 0.187 4.927 4.740 -0.000 0.000 0.287 90 N C -0.093 174.895 175.510 -0.871 0.000 1.016 90 N CA -0.290 52.402 53.050 -0.598 0.000 0.871 90 N CB 2.201 40.407 38.487 -0.468 0.000 1.299 90 N HN 0.581 nan 8.380 nan 0.000 0.482 91 S N 0.950 116.460 115.700 -0.317 0.000 2.515 91 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 91 S C 0.223 174.906 174.600 0.139 0.000 0.987 91 S CA 0.536 58.613 58.200 -0.204 0.000 0.936 91 S CB -0.096 62.901 63.200 -0.338 0.000 0.766 91 S HN 0.493 nan 8.310 nan 0.000 0.528 92 F N 0.675 120.792 119.950 0.278 0.000 2.480 92 F HA 0.682 5.209 4.527 -0.000 0.000 0.329 92 F C 0.267 176.226 175.800 0.264 0.000 1.091 92 F CA -0.462 57.789 58.000 0.420 0.000 0.972 92 F CB 1.501 40.796 39.000 0.492 0.000 1.150 92 F HN -0.020 nan 8.300 nan 0.000 0.467 93 G N 4.556 112.967 108.800 -0.648 0.000 2.673 93 G HA2 0.575 4.535 3.960 -0.000 0.000 0.292 93 G HA3 0.575 4.535 3.960 -0.000 0.000 0.292 93 G C -2.044 172.440 174.900 -0.692 0.000 1.450 93 G CA -1.132 43.692 45.100 -0.459 0.000 0.837 93 G HN 0.642 nan 8.290 nan 0.000 0.505 94 R N -0.265 119.996 120.500 -0.399 0.000 2.750 94 R HA 0.853 5.193 4.340 -0.000 0.000 0.281 94 R C -1.043 174.930 176.300 -0.545 0.000 0.972 94 R CA -0.789 55.092 56.100 -0.364 0.000 0.912 94 R CB 2.352 32.718 30.300 0.111 0.000 1.187 94 R HN 0.595 nan 8.270 nan 0.000 0.464 95 T N -0.516 113.698 114.554 -0.568 0.000 2.792 95 T HA 0.784 5.134 4.350 -0.000 0.000 0.303 95 T C -1.810 172.794 174.700 -0.161 0.000 1.310 95 T CA -0.354 61.372 62.100 -0.623 0.000 1.007 95 T CB 1.969 70.546 68.868 -0.485 0.000 1.335 95 T HN 0.770 nan 8.240 nan 0.000 0.504 96 A N 0.964 123.845 122.820 0.101 0.000 2.610 96 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 96 A C -0.585 177.164 177.584 0.276 0.000 1.086 96 A CA -0.423 51.785 52.037 0.286 0.000 0.677 96 A CB 1.294 20.554 19.000 0.434 0.000 1.278 96 A HN 1.196 nan 8.150 nan 0.000 0.414 97 T N -0.414 114.302 114.554 0.271 0.000 2.786 97 T HA 0.702 5.052 4.350 -0.000 0.000 0.283 97 T C 0.139 174.941 174.700 0.169 0.000 0.992 97 T CA 0.187 62.411 62.100 0.207 0.000 0.954 97 T CB 0.895 69.870 68.868 0.178 0.000 0.934 97 T HN 1.475 nan 8.240 nan 0.000 0.440 98 T N 0.085 114.707 114.554 0.114 0.000 2.870 98 T HA 0.561 4.910 4.350 -0.000 0.000 0.277 98 T C 0.479 175.246 174.700 0.112 0.000 1.000 98 T CA -0.972 61.222 62.100 0.158 0.000 0.982 98 T CB 0.694 69.635 68.868 0.122 0.000 1.249 98 T HN 0.354 nan 8.240 nan 0.000 0.589 99 F N 0.421 120.430 119.950 0.099 0.000 2.558 99 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 99 F C 2.087 177.920 175.800 0.056 0.000 1.119 99 F CA 0.543 58.587 58.000 0.074 0.000 1.451 99 F CB 0.068 39.112 39.000 0.074 0.000 1.091 99 F HN 0.530 nan 8.300 nan 0.000 0.563 100 D N -0.316 120.211 120.400 0.212 0.000 2.262 100 D HA 0.151 4.791 4.640 -0.000 0.000 0.212 100 D C 0.793 177.148 176.300 0.092 0.000 0.964 100 D CA 0.645 54.726 54.000 0.135 0.000 0.875 100 D CB 0.167 41.038 40.800 0.117 0.000 0.996 100 D HN 0.071 nan 8.370 nan 0.000 0.497 101 A N 0.574 123.447 122.820 0.089 0.000 2.483 101 A HA 0.542 4.862 4.320 -0.000 0.000 0.308 101 A C 1.060 178.670 177.584 0.044 0.000 1.291 101 A CA -0.435 51.642 52.037 0.068 0.000 0.774 101 A CB 1.053 20.110 19.000 0.096 0.000 1.134 101 A HN 0.080 nan 8.150 nan 0.000 0.471 102 G N 0.736 109.535 108.800 -0.002 0.000 2.776 102 G HA2 0.104 4.064 3.960 -0.000 0.000 0.209 102 G HA3 0.104 4.064 3.960 -0.000 0.000 0.209 102 G C 0.434 175.308 174.900 -0.044 0.000 1.145 102 G CA 0.499 45.569 45.100 -0.050 0.000 0.791 102 G HN 0.661 nan 8.290 nan 0.000 0.530 103 E N 0.567 120.753 120.200 -0.023 0.000 2.187 103 E HA 0.373 4.723 4.350 -0.000 0.000 0.268 103 E C -0.145 176.465 176.600 0.017 0.000 0.896 103 E CA -1.319 55.036 56.400 -0.075 0.000 0.766 103 E CB 1.033 30.662 29.700 -0.117 0.000 1.142 103 E HN 0.325 nan 8.360 nan 0.000 0.408 104 W N 3.228 124.519 121.300 -0.015 0.000 2.375 104 W HA 0.520 5.180 4.660 0.000 0.000 0.336 104 W C -0.847 175.644 176.519 -0.046 0.000 1.160 104 W CA -0.744 56.587 57.345 -0.023 0.000 1.266 104 W CB 0.561 30.002 29.460 -0.033 0.000 1.195 104 W HN 0.475 nan 8.180 nan 0.000 0.599 105 T N 0.659 115.356 114.554 0.239 0.000 2.900 105 T HA 0.695 5.045 4.350 -0.000 0.000 0.295 105 T C -1.531 173.212 174.700 0.071 0.000 1.044 105 T CA -0.852 61.281 62.100 0.054 0.000 0.995 105 T CB 2.266 71.111 68.868 -0.038 0.000 1.072 105 T HN 0.460 nan 8.240 nan 0.000 0.473 106 L N 1.888 123.092 121.223 -0.031 0.000 2.455 106 L HA 0.500 4.840 4.340 -0.000 0.000 0.264 106 L C -1.288 175.451 176.870 -0.217 0.000 0.968 106 L CA -0.481 54.329 54.840 -0.049 0.000 0.827 106 L CB 2.006 44.154 42.059 0.149 0.000 1.317 106 L HN 0.833 nan 8.230 nan 0.000 0.407 107 H N 3.189 122.283 119.070 0.039 0.000 2.638 107 H HA 0.592 5.148 4.556 -0.000 0.000 0.317 107 H C -0.651 174.714 175.328 0.061 0.000 1.006 107 H CA -0.241 55.847 56.048 0.067 0.000 1.222 107 H CB 1.850 31.653 29.762 0.067 0.000 1.419 107 H HN 0.621 nan 8.280 nan 0.000 0.489 108 T N 1.537 116.183 114.554 0.154 0.000 2.645 108 T HA 0.434 4.784 4.350 -0.000 0.000 0.300 108 T C -0.843 173.878 174.700 0.034 0.000 1.210 108 T CA -0.499 61.692 62.100 0.151 0.000 1.034 108 T CB 1.174 70.144 68.868 0.171 0.000 1.537 108 T HN 0.337 nan 8.240 nan 0.000 0.492 109 V N 0.136 120.046 119.914 -0.006 0.000 2.975 109 V HA 0.729 4.848 4.120 -0.000 0.000 0.318 109 V C -0.061 175.920 176.094 -0.188 0.000 1.077 109 V CA -1.022 61.142 62.300 -0.228 0.000 1.000 109 V CB 1.360 32.910 31.823 -0.456 0.000 1.066 109 V HN 0.948 nan 8.190 nan 0.000 0.452 110 K N 3.257 123.510 120.400 -0.244 0.000 2.339 110 K HA 0.387 4.706 4.320 -0.000 0.000 0.286 110 K C -2.335 174.049 176.600 -0.359 0.000 1.050 110 K CA -1.724 54.352 56.287 -0.351 0.000 0.956 110 K CB 0.809 33.036 32.500 -0.454 0.000 0.990 110 K HN 0.692 nan 8.250 nan 0.000 0.475 111 P HA 0.033 nan 4.420 nan 0.000 0.271 111 P C -0.167 176.943 177.300 -0.316 0.000 1.218 111 P CA -0.269 62.626 63.100 -0.341 0.000 0.780 111 P CB 0.983 32.493 31.700 -0.317 0.000 0.901 112 G N 1.449 110.056 108.800 -0.320 0.000 2.580 112 G HA2 0.372 4.332 3.960 -0.000 0.000 0.278 112 G HA3 0.372 4.332 3.960 -0.000 0.000 0.278 112 G C -0.440 174.339 174.900 -0.202 0.000 1.212 112 G CA -0.637 44.319 45.100 -0.240 0.000 0.939 112 G HN 0.364 nan 8.290 nan 0.000 0.513 113 V N 0.089 119.928 119.914 -0.125 0.000 2.614 113 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 113 V C 0.563 176.624 176.094 -0.055 0.000 1.049 113 V CA -0.231 62.032 62.300 -0.062 0.000 1.038 113 V CB 0.805 32.614 31.823 -0.024 0.000 0.980 113 V HN 0.666 nan 8.190 nan 0.000 0.481 114 V N 2.242 122.156 119.914 0.000 0.000 2.823 114 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 114 V C -0.430 175.714 176.094 0.083 0.000 1.072 114 V CA -1.152 61.176 62.300 0.047 0.000 0.937 114 V CB 2.070 33.962 31.823 0.115 0.000 1.013 114 V HN 0.711 nan 8.190 nan 0.000 0.430 115 N N 3.070 121.809 118.700 0.065 0.000 2.508 115 N HA 0.369 5.109 4.740 -0.000 0.000 0.285 115 N C -0.113 175.426 175.510 0.048 0.000 1.144 115 N CA -0.411 52.669 53.050 0.050 0.000 0.978 115 N CB 1.073 39.578 38.487 0.031 0.000 1.180 115 N HN 1.020 nan 8.380 nan 0.000 0.484 116 N N -0.335 118.380 118.700 0.025 0.000 2.374 116 N HA 0.210 4.950 4.740 -0.000 0.000 0.284 116 N C 0.805 176.315 175.510 0.001 0.000 1.280 116 N CA -0.291 52.761 53.050 0.003 0.000 0.963 116 N CB -0.214 38.261 38.487 -0.020 0.000 1.141 116 N HN 0.420 nan 8.380 nan 0.000 0.565 117 A N -0.636 122.177 122.820 -0.012 0.000 1.940 117 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 117 A C 2.069 179.652 177.584 -0.003 0.000 1.176 117 A CA 2.299 54.331 52.037 -0.008 0.000 0.631 117 A CB -1.462 17.529 19.000 -0.015 0.000 0.814 117 A HN 0.884 nan 8.150 nan 0.000 0.446 118 A N -2.245 120.573 122.820 -0.004 0.000 2.206 118 A HA 0.395 4.715 4.320 -0.000 0.000 0.211 118 A C 1.871 179.456 177.584 0.002 0.000 1.158 118 A CA 1.300 53.336 52.037 -0.001 0.000 0.761 118 A CB -0.783 18.215 19.000 -0.003 0.000 0.801 118 A HN 1.905 nan 8.150 nan 0.000 0.473 119 G N -1.901 106.902 108.800 0.005 0.000 2.176 119 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 119 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 119 G C 0.152 175.057 174.900 0.009 0.000 0.986 119 G CA 0.037 45.142 45.100 0.008 0.000 0.643 119 G HN 0.804 nan 8.290 nan 0.000 0.522 120 V N 1.923 121.841 119.914 0.007 0.000 2.530 120 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 120 V C -1.553 174.550 176.094 0.016 0.000 1.048 120 V CA -1.364 60.941 62.300 0.008 0.000 0.997 120 V CB 1.281 33.105 31.823 0.002 0.000 0.987 120 V HN 0.108 nan 8.190 nan 0.000 0.477 121 P HA 0.202 nan 4.420 nan 0.000 0.267 121 P C -0.336 176.993 177.300 0.049 0.000 1.205 121 P CA 0.235 63.355 63.100 0.033 0.000 0.765 121 P CB 0.391 32.106 31.700 0.025 0.000 0.828 122 M N 2.357 122.004 119.600 0.080 0.000 2.318 122 M HA 0.502 4.982 4.480 -0.000 0.000 0.347 122 M C 0.564 176.976 176.300 0.187 0.000 1.175 122 M CA -0.793 54.577 55.300 0.117 0.000 1.075 122 M CB 1.610 34.280 32.600 0.116 0.000 1.614 122 M HN 0.297 nan 8.290 nan 0.000 0.456 123 A N 3.405 126.378 122.820 0.254 0.000 2.406 123 A HA 0.409 4.728 4.320 -0.000 0.000 0.243 123 A C -2.415 175.380 177.584 0.352 0.000 1.082 123 A CA -1.125 51.090 52.037 0.296 0.000 0.786 123 A CB -0.762 18.456 19.000 0.363 0.000 1.029 123 A HN 0.460 nan 8.150 nan 0.000 0.495 124 P HA 0.113 nan 4.420 nan 0.000 0.262 124 P C -0.603 176.801 177.300 0.174 0.000 1.199 124 P CA 1.001 64.173 63.100 0.120 0.000 0.763 124 P CB 0.147 31.863 31.700 0.028 0.000 0.790 125 H N 2.445 121.443 119.070 -0.119 0.000 2.985 125 H HA 0.610 5.165 4.556 -0.000 0.000 0.360 125 H C -1.303 173.884 175.328 -0.236 0.000 1.221 125 H CA -1.179 54.620 56.048 -0.416 0.000 1.121 125 H CB 1.184 30.468 29.762 -0.797 0.000 1.854 125 H HN 0.153 nan 8.280 nan 0.000 0.551 126 I N 2.132 122.561 120.570 -0.235 0.000 2.447 126 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 126 I C -0.586 175.528 176.117 -0.005 0.000 1.023 126 I CA -0.827 60.394 61.300 -0.132 0.000 1.083 126 I CB 1.763 39.677 38.000 -0.142 0.000 1.245 126 I HN 0.407 nan 8.210 nan 0.000 0.434 127 N N 7.757 126.548 118.700 0.152 0.000 2.430 127 N HA 0.470 5.210 4.740 -0.000 0.000 0.265 127 N C -0.694 174.966 175.510 0.249 0.000 1.100 127 N CA 0.001 53.212 53.050 0.268 0.000 0.961 127 N CB 1.745 40.464 38.487 0.387 0.000 1.075 127 N HN 0.438 nan 8.380 nan 0.000 0.478 128 I N 0.752 121.471 120.570 0.247 0.000 2.530 128 I HA 0.240 4.410 4.170 -0.000 0.000 0.297 128 I C 0.005 176.265 176.117 0.238 0.000 1.011 128 I CA -0.590 60.815 61.300 0.174 0.000 1.107 128 I CB 1.786 39.858 38.000 0.120 0.000 1.285 128 I HN 0.210 nan 8.210 nan 0.000 0.436 129 S N 5.702 121.475 115.700 0.121 0.000 2.659 129 S HA 0.500 4.970 4.470 -0.000 0.000 0.312 129 S C -0.845 173.642 174.600 -0.188 0.000 1.114 129 S CA -0.425 57.766 58.200 -0.014 0.000 1.063 129 S CB 1.463 64.711 63.200 0.080 0.000 0.996 129 S HN 0.377 nan 8.310 nan 0.000 0.478 130 L N 4.803 125.841 121.223 -0.309 0.000 2.282 130 L HA 0.743 5.083 4.340 -0.000 0.000 0.288 130 L C -1.714 174.933 176.870 -0.372 0.000 1.033 130 L CA -0.035 54.666 54.840 -0.231 0.000 0.807 130 L CB 0.034 42.018 42.059 -0.125 0.000 1.209 130 L HN 0.490 nan 8.230 nan 0.000 0.423 131 F N 4.308 124.272 119.950 0.023 0.000 2.563 131 F HA 0.938 5.465 4.527 -0.000 0.000 0.316 131 F C 0.289 176.146 175.800 0.094 0.000 1.076 131 F CA -0.087 57.969 58.000 0.094 0.000 0.921 131 F CB 2.030 41.176 39.000 0.244 0.000 1.209 131 F HN 0.744 nan 8.300 nan 0.000 0.462 132 A N 1.399 124.360 122.820 0.235 0.000 2.452 132 A HA 0.565 4.885 4.320 -0.000 0.000 0.294 132 A C -1.331 176.284 177.584 0.051 0.000 1.010 132 A CA -1.319 50.789 52.037 0.118 0.000 0.613 132 A CB 0.969 20.019 19.000 0.084 0.000 1.363 132 A HN 0.854 nan 8.150 nan 0.000 0.463 133 R N 0.355 120.857 120.500 0.003 0.000 2.537 133 R HA 0.491 4.831 4.340 -0.000 0.000 0.280 133 R C 0.964 177.258 176.300 -0.010 0.000 1.058 133 R CA 0.600 56.686 56.100 -0.023 0.000 1.057 133 R CB 0.288 30.552 30.300 -0.059 0.000 0.973 133 R HN 2.566 nan 8.270 nan 0.000 0.438 134 G N 2.485 111.276 108.800 -0.014 0.000 2.217 134 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 134 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 134 G C 0.113 174.995 174.900 -0.028 0.000 0.990 134 G CA 0.029 45.119 45.100 -0.016 0.000 0.627 134 G HN 0.593 nan 8.290 nan 0.000 0.522 135 I N 2.186 122.740 120.570 -0.027 0.000 2.337 135 I HA 0.253 4.422 4.170 -0.000 0.000 0.285 135 I C 1.059 177.155 176.117 -0.035 0.000 1.041 135 I CA -0.930 60.335 61.300 -0.059 0.000 1.199 135 I CB 1.053 39.004 38.000 -0.082 0.000 1.370 135 I HN -0.042 nan 8.210 nan 0.000 0.470 136 N N 5.010 123.681 118.700 -0.048 0.000 2.120 136 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 136 N C 0.385 175.882 175.510 -0.021 0.000 1.024 136 N CA 1.402 54.435 53.050 -0.028 0.000 0.852 136 N CB 0.556 39.020 38.487 -0.038 0.000 1.003 136 N HN 0.524 nan 8.380 nan 0.000 0.424 137 I N 1.410 121.930 120.570 -0.083 0.000 2.582 137 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 137 I C -0.259 175.705 176.117 -0.255 0.000 1.066 137 I CA -0.933 60.296 61.300 -0.119 0.000 1.053 137 I CB 1.501 39.394 38.000 -0.179 0.000 1.241 137 I HN 0.143 nan 8.210 nan 0.000 0.421 138 H N 6.573 125.419 119.070 -0.374 0.000 2.948 138 H HA 0.164 4.720 4.556 -0.000 0.000 0.351 138 H C -1.278 173.633 175.328 -0.694 0.000 1.079 138 H CA -0.218 55.413 56.048 -0.695 0.000 1.407 138 H CB 0.344 29.348 29.762 -1.263 0.000 1.373 138 H HN 0.478 nan 8.280 nan 0.000 0.605 139 L N 3.672 124.520 121.223 -0.625 0.000 2.275 139 L HA 0.186 4.525 4.340 -0.000 0.000 0.288 139 L C 0.390 177.055 176.870 -0.343 0.000 1.046 139 L CA -0.528 53.936 54.840 -0.627 0.000 0.805 139 L CB 0.727 42.188 42.059 -0.997 0.000 1.193 139 L HN 0.548 nan 8.230 nan 0.000 0.426 140 H N 1.807 120.861 119.070 -0.026 0.000 2.517 140 H HA 0.428 4.984 4.556 -0.000 0.000 0.317 140 H C -0.263 175.352 175.328 0.478 0.000 1.080 140 H CA -0.045 56.140 56.048 0.227 0.000 1.301 140 H CB 2.038 31.888 29.762 0.146 0.000 1.425 140 H HN 0.515 nan 8.280 nan 0.000 0.471 141 T N 2.619 117.553 114.554 0.632 0.000 2.787 141 T HA 0.523 4.873 4.350 -0.000 0.000 0.297 141 T C -0.766 174.255 174.700 0.536 0.000 1.221 141 T CA -0.760 61.685 62.100 0.575 0.000 1.006 141 T CB 1.849 70.969 68.868 0.421 0.000 1.328 141 T HN 0.597 nan 8.240 nan 0.000 0.509 142 R N 1.150 121.944 120.500 0.491 0.000 2.686 142 R HA 0.602 4.942 4.340 -0.000 0.000 0.286 142 R C -1.241 174.986 176.300 -0.121 0.000 0.969 142 R CA -0.823 55.387 56.100 0.184 0.000 0.898 142 R CB 1.997 32.389 30.300 0.153 0.000 1.183 142 R HN 0.512 nan 8.270 nan 0.000 0.456 143 L N 3.641 124.563 121.223 -0.502 0.000 2.276 143 L HA 0.450 4.790 4.340 -0.000 0.000 0.286 143 L C -1.373 174.944 176.870 -0.922 0.000 1.024 143 L CA -0.474 53.764 54.840 -1.003 0.000 0.826 143 L CB 0.377 41.777 42.059 -1.097 0.000 1.211 143 L HN 0.576 nan 8.230 nan 0.000 0.422 144 Y N 3.753 123.682 120.300 -0.617 0.000 2.519 144 Y HA 0.542 5.092 4.550 -0.000 0.000 0.324 144 Y C -0.494 174.994 175.900 -0.686 0.000 1.214 144 Y CA -0.238 57.581 58.100 -0.468 0.000 1.260 144 Y CB 1.543 39.926 38.460 -0.129 0.000 1.311 144 Y HN 0.364 nan 8.280 nan 0.000 0.505 145 F N 0.423 120.392 119.950 0.032 0.000 2.495 145 F HA 0.223 4.750 4.527 0.000 0.000 0.327 145 F C 0.832 176.675 175.800 0.072 0.000 1.103 145 F CA -1.200 56.756 58.000 -0.074 0.000 0.949 145 F CB 1.153 39.964 39.000 -0.316 0.000 1.142 145 F HN 0.531 nan 8.300 nan 0.000 0.457 146 D N -0.038 120.547 120.400 0.308 0.000 2.264 146 D HA -0.184 4.456 4.640 -0.000 0.000 0.208 146 D C 0.926 177.347 176.300 0.202 0.000 0.966 146 D CA 1.130 55.266 54.000 0.226 0.000 0.864 146 D CB -0.491 40.427 40.800 0.197 0.000 0.933 146 D HN 0.597 nan 8.370 nan 0.000 0.499 147 D N 0.123 120.677 120.400 0.256 0.000 2.319 147 D HA -0.071 4.569 4.640 -0.000 0.000 0.230 147 D C 0.364 176.739 176.300 0.124 0.000 1.094 147 D CA 0.094 54.199 54.000 0.176 0.000 0.856 147 D CB -0.104 40.813 40.800 0.195 0.000 0.915 147 D HN 0.132 nan 8.370 nan 0.000 0.517 148 E N 0.116 120.402 120.200 0.145 0.000 2.869 148 E HA 0.287 4.637 4.350 -0.000 0.000 0.207 148 E C 1.155 177.815 176.600 0.101 0.000 0.986 148 E CA -0.255 56.213 56.400 0.114 0.000 1.131 148 E CB 1.010 30.803 29.700 0.154 0.000 1.098 148 E HN 0.280 nan 8.360 nan 0.000 0.459 149 A N 0.613 123.482 122.820 0.081 0.000 1.986 149 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 149 A C 2.097 179.700 177.584 0.031 0.000 1.171 149 A CA 1.407 53.475 52.037 0.052 0.000 0.640 149 A CB -0.152 18.875 19.000 0.045 0.000 0.811 149 A HN 0.225 nan 8.150 nan 0.000 0.451 150 Q N -1.074 118.745 119.800 0.032 0.000 2.046 150 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 150 Q C 2.507 178.520 176.000 0.021 0.000 0.975 150 Q CA 1.307 57.123 55.803 0.021 0.000 0.836 150 Q CB -0.310 28.439 28.738 0.019 0.000 0.896 150 Q HN 0.692 nan 8.270 nan 0.000 0.428 151 A N 1.353 124.196 122.820 0.037 0.000 1.930 151 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 151 A C 1.689 179.300 177.584 0.045 0.000 1.175 151 A CA 1.364 53.430 52.037 0.049 0.000 0.627 151 A CB -0.417 18.627 19.000 0.074 0.000 0.815 151 A HN 0.294 nan 8.150 nan 0.000 0.443 152 N N 0.640 119.360 118.700 0.034 0.000 2.223 152 N HA -0.076 4.664 4.740 -0.000 0.000 0.185 152 N C 1.648 177.104 175.510 -0.091 0.000 1.016 152 N CA 1.446 54.464 53.050 -0.054 0.000 0.863 152 N CB -0.464 37.988 38.487 -0.059 0.000 0.983 152 N HN 0.487 nan 8.380 nan 0.000 0.429 153 A N 0.553 123.348 122.820 -0.042 0.000 2.067 153 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 153 A C 1.811 179.376 177.584 -0.032 0.000 1.156 153 A CA 0.894 52.907 52.037 -0.039 0.000 0.683 153 A CB 0.116 19.103 19.000 -0.021 0.000 0.808 153 A HN 0.041 nan 8.150 nan 0.000 0.455 154 K N -0.949 119.440 120.400 -0.019 0.000 2.361 154 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 154 K C 0.471 177.064 176.600 -0.012 0.000 1.032 154 K CA -0.003 56.277 56.287 -0.011 0.000 1.048 154 K CB -1.029 31.472 32.500 0.001 0.000 0.842 154 K HN 0.392 nan 8.250 nan 0.000 0.526 155 C N 5.594 124.883 119.300 -0.019 0.000 2.592 155 C HA 0.044 4.504 4.460 -0.000 0.000 0.408 155 C C -0.598 174.372 174.990 -0.033 0.000 1.436 155 C CA -1.390 57.620 59.018 -0.013 0.000 1.595 155 C CB 0.181 27.906 27.740 -0.025 0.000 2.487 155 C HN 0.304 nan 8.230 nan 0.000 0.610 156 P HA -0.094 nan 4.420 nan 0.000 0.220 156 P C 1.477 178.753 177.300 -0.041 0.000 1.148 156 P CA 1.418 64.501 63.100 -0.028 0.000 0.803 156 P CB 0.100 31.787 31.700 -0.023 0.000 0.782 157 V N -0.038 119.839 119.914 -0.062 0.000 2.346 157 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 157 V C 2.599 178.671 176.094 -0.038 0.000 1.037 157 V CA 1.127 63.370 62.300 -0.095 0.000 1.029 157 V CB -1.173 30.534 31.823 -0.194 0.000 0.663 157 V HN 0.010 nan 8.190 nan 0.000 0.454 158 L N 0.761 121.939 121.223 -0.075 0.000 2.201 158 L HA -0.046 4.293 4.340 -0.000 0.000 0.212 158 L C 1.962 178.798 176.870 -0.058 0.000 1.105 158 L CA 1.702 56.470 54.840 -0.121 0.000 0.775 158 L CB -0.970 40.852 42.059 -0.395 0.000 0.913 158 L HN 0.324 nan 8.230 nan 0.000 0.440 159 N N -0.944 117.727 118.700 -0.047 0.000 2.467 159 N HA 0.002 4.742 4.740 -0.000 0.000 0.184 159 N C 1.620 177.130 175.510 0.001 0.000 1.106 159 N CA 0.501 53.536 53.050 -0.025 0.000 0.892 159 N CB 0.076 38.547 38.487 -0.026 0.000 0.969 159 N HN 0.375 nan 8.380 nan 0.000 0.454 160 L N 0.436 121.672 121.223 0.021 0.000 2.554 160 L HA 0.163 4.503 4.340 -0.000 0.000 0.226 160 L C 0.371 177.281 176.870 0.066 0.000 1.137 160 L CA 0.252 55.118 54.840 0.043 0.000 0.863 160 L CB 0.061 42.152 42.059 0.053 0.000 0.985 160 L HN -0.021 nan 8.230 nan 0.000 0.451 161 I N 0.115 120.725 120.570 0.066 0.000 2.308 161 I HA -0.008 4.161 4.170 -0.000 0.000 0.293 161 I C 1.299 177.429 176.117 0.021 0.000 1.078 161 I CA -0.051 61.282 61.300 0.056 0.000 1.292 161 I CB 0.993 39.026 38.000 0.055 0.000 1.423 161 I HN 0.138 nan 8.210 nan 0.000 0.493 162 E N 3.909 124.120 120.200 0.018 0.000 2.086 162 E HA -0.217 4.133 4.350 -0.000 0.000 0.205 162 E C 0.337 176.936 176.600 -0.002 0.000 1.027 162 E CA 1.302 57.706 56.400 0.008 0.000 0.830 162 E CB 0.153 29.858 29.700 0.008 0.000 0.751 162 E HN 0.555 nan 8.360 nan 0.000 0.456 163 Q N -0.322 119.474 119.800 -0.006 0.000 2.303 163 Q HA 0.126 4.465 4.340 -0.000 0.000 0.257 163 Q C -1.937 174.052 176.000 -0.018 0.000 0.941 163 Q CA -1.751 54.044 55.803 -0.013 0.000 0.931 163 Q CB 1.200 29.928 28.738 -0.016 0.000 1.215 163 Q HN 0.016 nan 8.270 nan 0.000 0.437 164 P HA -0.201 nan 4.420 nan 0.000 0.216 164 P C 0.818 178.103 177.300 -0.025 0.000 1.150 164 P CA 1.399 64.486 63.100 -0.022 0.000 0.843 164 P CB 0.493 32.182 31.700 -0.018 0.000 0.787 165 Q N -0.989 118.797 119.800 -0.024 0.000 2.234 165 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 165 Q C 2.092 178.072 176.000 -0.034 0.000 0.980 165 Q CA 1.312 57.099 55.803 -0.027 0.000 0.869 165 Q CB -0.445 28.277 28.738 -0.027 0.000 0.912 165 Q HN 0.279 nan 8.270 nan 0.000 0.436 166 R N -0.274 120.203 120.500 -0.039 0.000 2.200 166 R HA 0.107 4.446 4.340 -0.000 0.000 0.208 166 R C 1.906 178.176 176.300 -0.050 0.000 1.033 166 R CA 0.413 56.480 56.100 -0.054 0.000 1.000 166 R CB 0.097 30.361 30.300 -0.060 0.000 0.906 166 R HN 0.206 nan 8.270 nan 0.000 0.462 167 R N 0.859 121.337 120.500 -0.037 0.000 2.115 167 R HA -0.080 4.260 4.340 -0.000 0.000 0.226 167 R C 1.677 177.963 176.300 -0.023 0.000 1.100 167 R CA 1.018 57.095 56.100 -0.039 0.000 0.980 167 R CB -0.035 30.229 30.300 -0.060 0.000 0.875 167 R HN 0.304 nan 8.270 nan 0.000 0.445 168 E N 0.044 120.235 120.200 -0.015 0.000 2.265 168 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 168 E C 1.773 178.394 176.600 0.035 0.000 0.996 168 E CA 1.624 58.029 56.400 0.008 0.000 0.832 168 E CB -0.024 29.675 29.700 -0.002 0.000 0.756 168 E HN 0.440 nan 8.360 nan 0.000 0.491 169 T N -1.275 113.287 114.554 0.013 0.000 3.035 169 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 169 T C 1.663 176.451 174.700 0.146 0.000 1.109 169 T CA 0.479 62.585 62.100 0.011 0.000 1.119 169 T CB -0.035 68.782 68.868 -0.084 0.000 0.900 169 T HN 0.092 nan 8.240 nan 0.000 0.503 170 L N -0.143 121.201 121.223 0.202 0.000 2.585 170 L HA 0.462 4.802 4.340 -0.000 0.000 0.226 170 L C 0.487 177.558 176.870 0.335 0.000 1.113 170 L CA -0.069 54.998 54.840 0.378 0.000 0.876 170 L CB 0.011 42.270 42.059 0.333 0.000 1.072 170 L HN 0.254 nan 8.230 nan 0.000 0.468 171 I N 1.143 121.859 120.570 0.244 0.000 2.312 171 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 171 I C 0.637 176.888 176.117 0.223 0.000 1.031 171 I CA -0.274 61.129 61.300 0.171 0.000 1.293 171 I CB 1.248 39.315 38.000 0.112 0.000 1.403 171 I HN -0.030 nan 8.210 nan 0.000 0.484 172 A N 5.628 128.535 122.820 0.146 0.000 2.409 172 A HA 0.582 4.902 4.320 -0.000 0.000 0.262 172 A C 0.421 178.176 177.584 0.285 0.000 1.113 172 A CA -0.546 51.640 52.037 0.248 0.000 0.790 172 A CB 0.186 19.229 19.000 0.072 0.000 1.046 172 A HN 0.727 nan 8.150 nan 0.000 0.496 173 K N 2.734 123.286 120.400 0.254 0.000 2.297 173 K HA 0.369 4.689 4.320 -0.000 0.000 0.286 173 K C 0.243 176.965 176.600 0.204 0.000 1.053 173 K CA -0.349 56.059 56.287 0.202 0.000 0.940 173 K CB 0.267 32.837 32.500 0.116 0.000 1.019 173 K HN 0.892 nan 8.250 nan 0.000 0.475 174 R N 1.334 121.930 120.500 0.161 0.000 2.389 174 R HA 0.431 4.771 4.340 -0.000 0.000 0.295 174 R C -0.112 176.132 176.300 -0.093 0.000 1.075 174 R CA 0.238 56.295 56.100 -0.073 0.000 1.005 174 R CB -0.163 30.082 30.300 -0.093 0.000 0.987 174 R HN 0.986 nan 8.270 nan 0.000 0.452 175 C N 0.754 119.956 119.300 -0.163 0.000 3.285 175 C HA 0.598 5.058 4.460 -0.000 0.000 0.320 175 C C -1.034 173.878 174.990 -0.130 0.000 1.411 175 C CA -1.057 57.898 59.018 -0.105 0.000 1.429 175 C CB 1.831 29.535 27.740 -0.061 0.000 1.812 175 C HN 0.814 nan 8.230 nan 0.000 0.454 176 E N 0.567 120.717 120.200 -0.083 0.000 2.182 176 E HA 0.551 4.901 4.350 -0.000 0.000 0.258 176 E C -1.383 175.189 176.600 -0.046 0.000 0.879 176 E CA -0.350 56.008 56.400 -0.070 0.000 0.754 176 E CB 2.111 31.777 29.700 -0.056 0.000 1.162 176 E HN 0.536 nan 8.360 nan 0.000 0.419 177 V N 4.163 124.054 119.914 -0.040 0.000 2.313 177 V HA 0.106 4.226 4.120 -0.000 0.000 0.278 177 V C 0.055 176.146 176.094 -0.005 0.000 1.017 177 V CA -0.593 61.694 62.300 -0.021 0.000 0.823 177 V CB 1.018 32.828 31.823 -0.023 0.000 1.010 177 V HN 0.825 nan 8.190 nan 0.000 0.443 178 D N 4.301 124.700 120.400 -0.002 0.000 2.772 178 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 178 D C 1.236 177.538 176.300 0.003 0.000 1.143 178 D CA 1.315 55.318 54.000 0.005 0.000 0.700 178 D CB -0.911 39.899 40.800 0.016 0.000 1.076 178 D HN 1.367 nan 8.370 nan 0.000 0.430 179 G N -0.086 108.711 108.800 -0.005 0.000 2.147 179 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 179 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 179 G C 0.161 175.058 174.900 -0.005 0.000 1.005 179 G CA 0.868 45.963 45.100 -0.008 0.000 0.713 179 G HN 0.543 nan 8.290 nan 0.000 0.515 180 K N 0.681 121.079 120.400 -0.003 0.000 2.324 180 K HA 0.641 4.961 4.320 -0.000 0.000 0.253 180 K C 0.393 176.981 176.600 -0.020 0.000 0.932 180 K CA -0.354 55.938 56.287 0.008 0.000 0.799 180 K CB 1.040 33.563 32.500 0.038 0.000 1.154 180 K HN 0.005 nan 8.250 nan 0.000 0.425 181 T N 2.624 117.164 114.554 -0.024 0.000 2.793 181 T HA 0.405 4.755 4.350 -0.000 0.000 0.289 181 T C -0.437 174.200 174.700 -0.106 0.000 0.956 181 T CA 0.089 62.133 62.100 -0.093 0.000 1.177 181 T CB 0.305 69.136 68.868 -0.061 0.000 0.897 181 T HN 0.581 nan 8.240 nan 0.000 0.533 182 A N 3.857 126.547 122.820 -0.216 0.000 2.401 182 A HA 0.759 5.078 4.320 -0.000 0.000 0.310 182 A C -1.532 175.878 177.584 -0.291 0.000 1.075 182 A CA -0.841 51.107 52.037 -0.149 0.000 0.746 182 A CB 1.231 20.182 19.000 -0.081 0.000 1.277 182 A HN 0.779 nan 8.150 nan 0.000 0.425 183 Y N 0.541 120.878 120.300 0.063 0.000 2.338 183 Y HA 0.547 5.097 4.550 -0.000 0.000 0.333 183 Y C 0.419 176.341 175.900 0.038 0.000 0.968 183 Y CA -0.401 57.757 58.100 0.096 0.000 1.123 183 Y CB 1.910 40.493 38.460 0.204 0.000 1.165 183 Y HN 0.760 nan 8.280 nan 0.000 0.452 184 R N 3.744 124.345 120.500 0.168 0.000 2.229 184 R HA 0.399 4.738 4.340 -0.000 0.000 0.328 184 R C -1.857 174.558 176.300 0.191 0.000 1.009 184 R CA -0.448 55.696 56.100 0.073 0.000 0.864 184 R CB 0.407 30.714 30.300 0.012 0.000 1.085 184 R HN 0.618 nan 8.270 nan 0.000 0.453 185 F N 4.856 124.780 119.950 -0.042 0.000 2.430 185 F HA 0.341 4.868 4.527 -0.000 0.000 0.362 185 F C -1.116 174.748 175.800 0.106 0.000 1.103 185 F CA -1.142 56.896 58.000 0.064 0.000 1.045 185 F CB 0.974 40.069 39.000 0.160 0.000 1.276 185 F HN 0.484 nan 8.300 nan 0.000 0.444 186 D N 6.488 126.734 120.400 -0.257 0.000 2.210 186 D HA 0.381 5.021 4.640 -0.000 0.000 0.249 186 D C -0.085 175.984 176.300 -0.385 0.000 1.078 186 D CA 0.153 54.050 54.000 -0.172 0.000 0.875 186 D CB 2.184 43.005 40.800 0.035 0.000 1.175 186 D HN 0.415 nan 8.370 nan 0.000 0.440 187 I N 2.300 122.775 120.570 -0.159 0.000 2.339 187 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 187 I C 0.448 176.615 176.117 0.084 0.000 0.994 187 I CA -0.574 60.654 61.300 -0.120 0.000 1.191 187 I CB 1.075 39.099 38.000 0.039 0.000 1.343 187 I HN -0.040 nan 8.210 nan 0.000 0.458 188 R N 6.435 126.955 120.500 0.033 0.000 2.272 188 R HA 0.423 4.763 4.340 -0.000 0.000 0.323 188 R C 0.772 177.152 176.300 0.133 0.000 1.002 188 R CA -0.425 55.725 56.100 0.084 0.000 0.900 188 R CB 1.198 31.480 30.300 -0.030 0.000 1.151 188 R HN 0.682 nan 8.270 nan 0.000 0.507 189 I N 0.716 121.412 120.570 0.209 0.000 2.286 189 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 189 I C 1.096 177.341 176.117 0.213 0.000 1.115 189 I CA 1.468 62.932 61.300 0.274 0.000 1.392 189 I CB -0.004 38.069 38.000 0.122 0.000 1.065 189 I HN 0.513 nan 8.210 nan 0.000 0.418 190 Q N -0.231 119.636 119.800 0.111 0.000 2.418 190 Q HA 0.477 4.817 4.340 -0.000 0.000 0.282 190 Q C -0.314 175.698 176.000 0.020 0.000 1.044 190 Q CA 0.080 55.921 55.803 0.063 0.000 0.813 190 Q CB 2.328 31.093 28.738 0.045 0.000 1.428 190 Q HN 0.294 nan 8.270 nan 0.000 0.402 191 G N 2.191 110.992 108.800 0.003 0.000 2.466 191 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 191 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 191 G C -0.848 174.030 174.900 -0.038 0.000 1.237 191 G CA -0.073 45.014 45.100 -0.021 0.000 0.954 191 G HN 0.717 nan 8.290 nan 0.000 0.580 192 E N 1.544 121.712 120.200 -0.054 0.000 2.324 192 E HA 0.416 4.766 4.350 -0.000 0.000 0.271 192 E C 1.232 177.783 176.600 -0.081 0.000 1.028 192 E CA 0.940 57.302 56.400 -0.064 0.000 0.890 192 E CB -0.182 29.477 29.700 -0.069 0.000 1.004 192 E HN 2.337 nan 8.360 nan 0.000 0.431 193 G N 4.014 112.768 108.800 -0.077 0.000 2.147 193 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 193 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 193 G C 0.090 174.929 174.900 -0.101 0.000 1.005 193 G CA 0.411 45.456 45.100 -0.091 0.000 0.713 193 G HN 0.672 nan 8.290 nan 0.000 0.515 194 E N 1.109 121.256 120.200 -0.087 0.000 2.480 194 E HA 0.275 4.625 4.350 -0.000 0.000 0.258 194 E C 0.668 177.150 176.600 -0.197 0.000 0.984 194 E CA 0.363 56.708 56.400 -0.092 0.000 0.930 194 E CB 0.224 29.897 29.700 -0.044 0.000 0.936 194 E HN 0.246 nan 8.360 nan 0.000 0.466 195 T N 3.425 117.790 114.554 -0.314 0.000 2.916 195 T HA 0.064 4.414 4.350 -0.000 0.000 0.303 195 T C -0.051 174.096 174.700 -0.922 0.000 1.025 195 T CA -0.627 61.133 62.100 -0.568 0.000 1.142 195 T CB 0.891 69.381 68.868 -0.630 0.000 0.947 195 T HN 0.266 nan 8.240 nan 0.000 0.544 196 V N 4.501 124.015 119.914 -0.667 0.000 2.521 196 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 196 V C -0.256 175.253 176.094 -0.975 0.000 1.034 196 V CA 0.140 62.045 62.300 -0.659 0.000 1.045 196 V CB -0.504 31.043 31.823 -0.461 0.000 0.974 196 V HN 0.617 nan 8.190 nan 0.000 0.480 197 F N 4.631 124.333 119.950 -0.413 0.000 2.508 197 F HA 0.703 5.230 4.527 0.000 0.000 0.325 197 F C -0.115 175.434 175.800 -0.419 0.000 1.090 197 F CA -0.973 56.804 58.000 -0.370 0.000 0.945 197 F CB 1.398 40.300 39.000 -0.162 0.000 1.156 197 F HN 0.258 nan 8.300 nan 0.000 0.463 198 F N 0.583 120.727 119.950 0.324 0.000 2.450 198 F HA 0.501 5.028 4.527 -0.000 0.000 0.328 198 F C -0.149 175.693 175.800 0.071 0.000 1.068 198 F CA -0.924 57.211 58.000 0.226 0.000 1.007 198 F CB 1.068 40.277 39.000 0.348 0.000 1.251 198 F HN 0.263 nan 8.300 nan 0.000 0.492 199 D N 0.641 121.205 120.400 0.274 0.000 2.896 199 D HA 0.562 5.202 4.640 -0.000 0.000 0.241 199 D C -1.248 175.108 176.300 0.095 0.000 1.188 199 D CA -0.233 53.766 54.000 -0.002 0.000 0.879 199 D CB 1.293 42.118 40.800 0.041 0.000 1.553 199 D HN 0.317 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.948 119.950 -0.004 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 200 F CB 0.000 38.938 39.000 -0.104 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574