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 1yko_1_C 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 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.525 122.096 120.570 0.002 0.000 2.352 2 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 2 I C 0.249 176.367 176.117 0.002 0.000 1.036 2 I CA -0.114 61.187 61.300 0.002 0.000 1.336 2 I CB 0.451 38.452 38.000 0.002 0.000 1.407 2 I HN 0.277 nan 8.210 nan 0.000 0.497 3 E N 6.204 126.405 120.200 0.001 0.000 2.171 3 E HA 0.493 4.843 4.350 -0.000 0.000 0.271 3 E C -0.696 175.905 176.600 0.002 0.000 0.916 3 E CA -0.904 55.497 56.400 0.001 0.000 0.774 3 E CB 2.725 32.426 29.700 0.001 0.000 1.128 3 E HN 0.230 nan 8.360 nan 0.000 0.403 4 L N 1.415 122.640 121.223 0.002 0.000 2.347 4 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 4 L C 0.206 177.077 176.870 0.002 0.000 1.019 4 L CA -0.868 53.974 54.840 0.002 0.000 0.806 4 L CB 0.487 42.548 42.059 0.003 0.000 1.339 4 L HN 0.450 nan 8.230 nan 0.000 0.463 5 L N 2.130 123.354 121.223 0.002 0.000 2.499 5 L HA 0.154 4.493 4.340 -0.000 0.000 0.273 5 L C -1.807 175.064 176.870 0.002 0.000 1.195 5 L CA -1.420 53.421 54.840 0.001 0.000 0.882 5 L CB -0.135 41.925 42.059 0.001 0.000 1.133 5 L HN 0.457 nan 8.230 nan 0.000 0.483 6 P HA 0.094 nan 4.420 nan 0.000 0.275 6 P C -0.512 176.791 177.300 0.004 0.000 1.227 6 P CA -0.491 62.611 63.100 0.003 0.000 0.781 6 P CB 0.581 32.282 31.700 0.002 0.000 0.906 7 E N 1.315 121.519 120.200 0.006 0.000 2.392 7 E HA 0.058 4.408 4.350 -0.000 0.000 0.264 7 E C -0.470 176.136 176.600 0.011 0.000 1.024 7 E CA -0.197 56.209 56.400 0.010 0.000 0.903 7 E CB 0.401 30.110 29.700 0.015 0.000 0.963 7 E HN 0.364 nan 8.360 nan 0.000 0.432 8 T N 6.198 120.760 114.554 0.012 0.000 2.871 8 T HA 0.097 4.447 4.350 -0.000 0.000 0.296 8 T C -2.158 172.553 174.700 0.018 0.000 0.998 8 T CA -0.860 61.247 62.100 0.012 0.000 1.162 8 T CB 0.417 69.291 68.868 0.011 0.000 0.947 8 T HN 0.401 nan 8.240 nan 0.000 0.536 9 P HA 0.189 nan 4.420 nan 0.000 0.269 9 P C -0.263 177.052 177.300 0.026 0.000 1.209 9 P CA -0.339 62.770 63.100 0.015 0.000 0.776 9 P CB 0.530 32.235 31.700 0.008 0.000 0.876 10 S N 1.880 117.600 115.700 0.033 0.000 2.601 10 S HA 0.284 4.754 4.470 -0.000 0.000 0.271 10 S C -0.598 174.024 174.600 0.038 0.000 1.305 10 S CA -0.389 57.844 58.200 0.055 0.000 1.022 10 S CB -0.003 63.243 63.200 0.076 0.000 0.940 10 S HN 0.281 nan 8.310 nan 0.000 0.525 11 Q N 1.272 121.100 119.800 0.047 0.000 2.416 11 Q HA 0.284 4.623 4.340 -0.000 0.000 0.281 11 Q C -0.423 175.604 176.000 0.046 0.000 1.067 11 Q CA -0.586 55.236 55.803 0.031 0.000 0.809 11 Q CB 1.603 30.352 28.738 0.017 0.000 1.418 11 Q HN 0.809 nan 8.270 nan 0.000 0.411 12 T N -0.008 114.565 114.554 0.031 0.000 2.937 12 T HA 0.134 4.484 4.350 -0.000 0.000 0.316 12 T C 1.222 175.940 174.700 0.031 0.000 1.079 12 T CA 0.808 62.930 62.100 0.037 0.000 1.131 12 T CB 0.474 69.347 68.868 0.010 0.000 1.000 12 T HN 0.623 nan 8.240 nan 0.000 0.549 13 A N 3.461 126.311 122.820 0.051 0.000 2.015 13 A HA 0.444 4.764 4.320 -0.000 0.000 0.219 13 A C 1.482 179.026 177.584 -0.067 0.000 1.163 13 A CA 1.124 53.152 52.037 -0.016 0.000 0.646 13 A CB -1.431 17.575 19.000 0.009 0.000 0.806 13 A HN 2.061 nan 8.150 nan 0.000 0.448 14 G N -1.682 107.086 108.800 -0.053 0.000 2.781 14 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.683 14 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.683 14 G C -1.253 173.547 174.900 -0.168 0.000 1.390 14 G CA -0.184 44.861 45.100 -0.092 0.000 0.850 14 G HN 0.190 nan 8.290 nan 0.000 0.557 15 P HA -0.042 nan 4.420 nan 0.000 0.219 15 P C 0.815 177.861 177.300 -0.424 0.000 1.150 15 P CA 1.534 64.381 63.100 -0.421 0.000 0.814 15 P CB 0.003 31.289 31.700 -0.691 0.000 0.787 16 Y N -0.720 119.574 120.300 -0.010 0.000 2.537 16 Y HA 0.128 4.678 4.550 -0.000 0.000 0.303 16 Y C 2.254 178.096 175.900 -0.097 0.000 1.176 16 Y CA -0.788 57.304 58.100 -0.013 0.000 1.273 16 Y CB -1.295 37.159 38.460 -0.010 0.000 1.110 16 Y HN -0.216 nan 8.280 nan 0.000 0.518 17 V N 0.120 119.938 119.914 -0.159 0.000 2.453 17 V HA -0.375 3.745 4.120 -0.000 0.000 0.252 17 V C 1.844 177.732 176.094 -0.342 0.000 1.068 17 V CA 2.390 64.498 62.300 -0.319 0.000 1.070 17 V CB -0.256 31.297 31.823 -0.451 0.000 0.664 17 V HN 0.577 nan 8.190 nan 0.000 0.461 18 H N 0.514 119.547 119.070 -0.062 0.000 2.387 18 H HA -0.111 4.445 4.556 0.000 0.000 0.299 18 H C 2.213 177.508 175.328 -0.055 0.000 1.090 18 H CA 2.102 58.127 56.048 -0.038 0.000 1.332 18 H CB -0.394 29.404 29.762 0.060 0.000 1.386 18 H HN 0.666 nan 8.280 nan 0.000 0.516 19 I N -1.919 118.700 120.570 0.081 0.000 2.567 19 I HA -0.050 4.120 4.170 -0.000 0.000 0.257 19 I C 2.151 178.247 176.117 -0.035 0.000 1.184 19 I CA 1.750 63.062 61.300 0.019 0.000 1.451 19 I CB -0.164 37.844 38.000 0.014 0.000 1.089 19 I HN 0.197 nan 8.210 nan 0.000 0.441 20 G N 0.953 109.707 108.800 -0.077 0.000 2.784 20 G HA2 0.331 4.291 3.960 -0.000 0.000 0.208 20 G HA3 0.331 4.291 3.960 -0.000 0.000 0.208 20 G C 1.325 176.143 174.900 -0.137 0.000 1.120 20 G CA -0.050 44.988 45.100 -0.105 0.000 0.774 20 G HN 0.382 nan 8.290 nan 0.000 0.528 21 L N -0.366 120.733 121.223 -0.206 0.000 3.086 21 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 21 L C 0.818 177.690 176.870 0.003 0.000 1.184 21 L CA 0.201 54.907 54.840 -0.223 0.000 1.002 21 L CB 1.143 42.782 42.059 -0.700 0.000 1.383 21 L HN 0.156 nan 8.230 nan 0.000 0.582 22 A N -0.154 122.673 122.820 0.012 0.000 3.474 22 A HA 0.403 4.723 4.320 -0.000 0.000 0.251 22 A C 0.465 177.985 177.584 -0.107 0.000 1.062 22 A CA -0.313 51.742 52.037 0.030 0.000 0.945 22 A CB 0.036 19.283 19.000 0.411 0.000 1.296 22 A HN 0.068 nan 8.150 nan 0.000 0.592 23 L N 0.305 121.442 121.223 -0.143 0.000 2.043 23 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 23 L C 2.415 179.189 176.870 -0.160 0.000 1.075 23 L CA 2.539 57.306 54.840 -0.122 0.000 0.752 23 L CB -0.323 41.676 42.059 -0.101 0.000 0.891 23 L HN 0.806 nan 8.230 nan 0.000 0.432 24 E N -0.530 119.502 120.200 -0.279 0.000 2.072 24 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 24 E C 2.177 178.660 176.600 -0.196 0.000 0.985 24 E CA 0.994 57.241 56.400 -0.255 0.000 0.801 24 E CB -0.048 29.426 29.700 -0.376 0.000 0.750 24 E HN 0.471 nan 8.360 nan 0.000 0.452 25 A N 0.604 123.278 122.820 -0.244 0.000 2.121 25 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 25 A C 2.109 179.622 177.584 -0.119 0.000 1.154 25 A CA 1.264 53.218 52.037 -0.138 0.000 0.679 25 A CB -0.259 18.687 19.000 -0.089 0.000 0.795 25 A HN 0.340 nan 8.150 nan 0.000 0.458 26 A N -1.708 121.069 122.820 -0.072 0.000 2.251 26 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 26 A C 1.718 179.290 177.584 -0.020 0.000 1.187 26 A CA 1.071 53.104 52.037 -0.006 0.000 0.823 26 A CB -0.792 18.236 19.000 0.047 0.000 0.846 26 A HN 1.782 nan 8.150 nan 0.000 0.486 27 G N -0.427 108.348 108.800 -0.043 0.000 2.160 27 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.251 27 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.251 27 G C -0.260 174.618 174.900 -0.038 0.000 1.008 27 G CA 0.271 45.349 45.100 -0.036 0.000 0.724 27 G HN 0.491 nan 8.290 nan 0.000 0.514 28 N N 0.667 119.339 118.700 -0.046 0.000 2.443 28 N HA 0.623 5.363 4.740 -0.000 0.000 0.293 28 N C -2.278 173.201 175.510 -0.051 0.000 1.159 28 N CA -1.642 51.382 53.050 -0.044 0.000 0.904 28 N CB 1.717 40.179 38.487 -0.041 0.000 1.214 28 N HN 0.094 nan 8.380 nan 0.000 0.513 29 P HA 0.069 nan 4.420 nan 0.000 0.271 29 P C -0.186 177.086 177.300 -0.046 0.000 1.216 29 P CA -0.106 62.970 63.100 -0.041 0.000 0.776 29 P CB 0.261 31.944 31.700 -0.030 0.000 0.881 30 T N 1.056 115.580 114.554 -0.049 0.000 2.874 30 T HA 0.457 4.807 4.350 -0.000 0.000 0.281 30 T C 0.517 175.202 174.700 -0.025 0.000 0.994 30 T CA -0.766 61.306 62.100 -0.048 0.000 1.015 30 T CB 1.131 69.961 68.868 -0.062 0.000 1.028 30 T HN 0.287 nan 8.240 nan 0.000 0.523 31 R N 0.255 120.746 120.500 -0.014 0.000 2.549 31 R HA 0.324 4.664 4.340 -0.000 0.000 0.259 31 R C 1.137 177.445 176.300 0.012 0.000 1.095 31 R CA -0.832 55.268 56.100 0.000 0.000 1.148 31 R CB 0.345 30.648 30.300 0.005 0.000 1.181 31 R HN 0.677 nan 8.270 nan 0.000 0.571 32 D N 0.986 121.397 120.400 0.019 0.000 2.116 32 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 32 D C -0.057 176.270 176.300 0.045 0.000 0.998 32 D CA 1.753 55.770 54.000 0.028 0.000 0.836 32 D CB 0.289 41.105 40.800 0.027 0.000 0.951 32 D HN 0.373 nan 8.370 nan 0.000 0.449 33 Q N 0.488 120.323 119.800 0.058 0.000 2.325 33 Q HA 0.311 4.651 4.340 -0.000 0.000 0.270 33 Q C -0.633 175.432 176.000 0.110 0.000 1.020 33 Q CA -0.446 55.413 55.803 0.093 0.000 0.785 33 Q CB 2.415 31.216 28.738 0.105 0.000 1.259 33 Q HN 0.002 nan 8.270 nan 0.000 0.452 34 E N 2.281 122.567 120.200 0.143 0.000 2.312 34 E HA 0.460 4.810 4.350 -0.000 0.000 0.267 34 E C -0.742 176.023 176.600 0.276 0.000 0.894 34 E CA -0.854 55.644 56.400 0.163 0.000 0.773 34 E CB 2.351 32.114 29.700 0.105 0.000 1.241 34 E HN 0.528 nan 8.360 nan 0.000 0.432 35 I N 1.955 122.694 120.570 0.282 0.000 2.291 35 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 35 I C 0.179 176.581 176.117 0.475 0.000 1.050 35 I CA -0.323 61.175 61.300 0.331 0.000 1.245 35 I CB 0.694 38.781 38.000 0.146 0.000 1.405 35 I HN 0.245 nan 8.210 nan 0.000 0.478 36 W N 5.423 126.825 121.300 0.170 0.000 3.810 36 W HA 0.178 4.837 4.660 -0.000 0.000 0.395 36 W C 0.625 177.207 176.519 0.105 0.000 1.216 36 W CA -0.572 56.850 57.345 0.129 0.000 0.895 36 W CB 1.241 30.781 29.460 0.133 0.000 2.031 36 W HN 0.535 nan 8.180 nan 0.000 0.639 37 N N 1.311 119.677 118.700 -0.555 0.000 2.515 37 N HA -0.017 4.723 4.740 -0.000 0.000 0.191 37 N C -0.113 175.399 175.510 0.004 0.000 1.182 37 N CA 0.449 53.273 53.050 -0.378 0.000 0.879 37 N CB -0.252 37.903 38.487 -0.554 0.000 0.984 37 N HN 0.144 nan 8.380 nan 0.000 0.453 38 R N 0.574 121.134 120.500 0.101 0.000 2.369 38 R HA 0.259 4.599 4.340 -0.000 0.000 0.310 38 R C 0.234 176.579 176.300 0.075 0.000 1.141 38 R CA -0.434 55.747 56.100 0.134 0.000 1.116 38 R CB 0.605 30.978 30.300 0.121 0.000 1.135 38 R HN 0.076 nan 8.270 nan 0.000 0.529 39 L N 1.618 122.864 121.223 0.038 0.000 2.095 39 L HA 0.100 4.440 4.340 -0.000 0.000 0.204 39 L C 0.933 177.742 176.870 -0.103 0.000 1.080 39 L CA 1.292 56.061 54.840 -0.118 0.000 0.759 39 L CB -0.010 41.939 42.059 -0.182 0.000 0.914 39 L HN 0.455 nan 8.230 nan 0.000 0.439 40 A N -0.624 122.274 122.820 0.131 0.000 2.330 40 A HA 0.528 4.848 4.320 -0.000 0.000 0.327 40 A C -0.275 177.447 177.584 0.231 0.000 1.155 40 A CA -0.615 51.576 52.037 0.256 0.000 0.803 40 A CB 0.629 19.799 19.000 0.283 0.000 1.208 40 A HN 0.034 nan 8.150 nan 0.000 0.477 41 K N 2.535 123.060 120.400 0.208 0.000 2.144 41 K HA 0.302 4.622 4.320 -0.000 0.000 0.270 41 K C -1.840 174.883 176.600 0.206 0.000 1.005 41 K CA -1.768 54.611 56.287 0.154 0.000 0.932 41 K CB 1.118 33.676 32.500 0.096 0.000 1.021 41 K HN 0.308 nan 8.250 nan 0.000 0.462 42 P HA -0.247 nan 4.420 nan 0.000 0.219 42 P C 0.168 177.424 177.300 -0.072 0.000 1.151 42 P CA 1.470 64.531 63.100 -0.066 0.000 0.850 42 P CB 0.114 31.775 31.700 -0.064 0.000 0.784 43 D N -2.038 118.385 120.400 0.038 0.000 2.395 43 D HA 0.154 4.793 4.640 -0.000 0.000 0.226 43 D C 0.254 176.620 176.300 0.110 0.000 1.146 43 D CA -0.247 53.781 54.000 0.048 0.000 0.830 43 D CB -0.190 40.627 40.800 0.028 0.000 0.958 43 D HN 0.022 nan 8.370 nan 0.000 0.501 44 A N 2.113 125.067 122.820 0.224 0.000 2.327 44 A HA 0.503 4.823 4.320 -0.000 0.000 0.283 44 A C -2.184 175.495 177.584 0.158 0.000 1.127 44 A CA -1.192 50.956 52.037 0.185 0.000 0.810 44 A CB 0.402 19.516 19.000 0.191 0.000 1.066 44 A HN 0.075 nan 8.150 nan 0.000 0.492 45 P HA 0.484 nan 4.420 nan 0.000 0.275 45 P C 0.347 177.556 177.300 -0.150 0.000 1.228 45 P CA 0.979 64.052 63.100 -0.045 0.000 0.786 45 P CB 1.022 32.678 31.700 -0.074 0.000 0.927 46 G N 1.013 109.747 108.800 -0.110 0.000 2.462 46 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.685 46 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.685 46 G C -1.184 173.659 174.900 -0.095 0.000 1.295 46 G CA -0.772 44.227 45.100 -0.168 0.000 0.941 46 G HN 0.673 nan 8.290 nan 0.000 0.554 47 E N 0.580 120.709 120.200 -0.119 0.000 2.070 47 E HA 0.206 4.556 4.350 -0.000 0.000 0.282 47 E C 0.060 176.636 176.600 -0.040 0.000 1.104 47 E CA -0.490 55.886 56.400 -0.040 0.000 0.876 47 E CB -0.041 29.622 29.700 -0.061 0.000 1.055 47 E HN 0.470 nan 8.360 nan 0.000 0.401 48 H N 5.408 124.468 119.070 -0.016 0.000 2.975 48 H HA 0.111 4.667 4.556 -0.000 0.000 0.303 48 H C 0.430 175.788 175.328 0.051 0.000 1.023 48 H CA 0.386 56.450 56.048 0.027 0.000 1.473 48 H CB 0.217 30.003 29.762 0.042 0.000 1.498 48 H HN 0.481 nan 8.280 nan 0.000 0.549 49 I N 0.958 121.616 120.570 0.148 0.000 3.002 49 I HA 0.461 4.631 4.170 -0.000 0.000 0.310 49 I C -1.244 174.976 176.117 0.171 0.000 1.087 49 I CA -1.428 59.974 61.300 0.170 0.000 1.017 49 I CB 2.225 40.367 38.000 0.237 0.000 1.226 49 I HN 0.223 nan 8.210 nan 0.000 0.443 50 L N 4.061 125.372 121.223 0.147 0.000 2.356 50 L HA 0.658 4.997 4.340 -0.000 0.000 0.277 50 L C -1.571 175.351 176.870 0.088 0.000 0.996 50 L CA -0.358 54.515 54.840 0.055 0.000 0.822 50 L CB 1.625 43.690 42.059 0.010 0.000 1.256 50 L HN 0.635 nan 8.230 nan 0.000 0.413 51 L N 6.391 127.649 121.223 0.058 0.000 2.329 51 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 51 L C -1.046 175.748 176.870 -0.125 0.000 1.014 51 L CA -0.949 53.952 54.840 0.103 0.000 0.814 51 L CB 1.812 44.042 42.059 0.285 0.000 1.257 51 L HN 0.564 nan 8.230 nan 0.000 0.424 52 L N 0.839 121.843 121.223 -0.365 0.000 2.506 52 L HA 1.045 5.385 4.340 -0.000 0.000 0.257 52 L C -0.609 175.665 176.870 -0.993 0.000 0.964 52 L CA -0.535 53.846 54.840 -0.765 0.000 0.836 52 L CB 0.980 42.806 42.059 -0.389 0.000 1.384 52 L HN 0.632 nan 8.230 nan 0.000 0.410 53 G N 0.968 108.863 108.800 -1.509 0.000 2.550 53 G HA2 0.593 4.553 3.960 -0.000 0.000 0.293 53 G HA3 0.593 4.553 3.960 -0.000 0.000 0.293 53 G C -2.003 172.499 174.900 -0.663 0.000 1.402 53 G CA -0.538 44.035 45.100 -0.878 0.000 0.784 53 G HN 0.736 nan 8.290 nan 0.000 0.482 54 Q N -1.243 118.440 119.800 -0.196 0.000 2.433 54 Q HA 0.692 5.032 4.340 -0.000 0.000 0.279 54 Q C -1.156 174.798 176.000 -0.075 0.000 1.105 54 Q CA -0.974 54.737 55.803 -0.154 0.000 0.815 54 Q CB 3.272 31.853 28.738 -0.263 0.000 1.403 54 Q HN 0.373 nan 8.270 nan 0.000 0.435 55 V N 1.724 121.522 119.914 -0.193 0.000 2.495 55 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 55 V C -1.376 174.514 176.094 -0.340 0.000 1.031 55 V CA -0.710 61.524 62.300 -0.109 0.000 0.871 55 V CB 0.837 32.678 31.823 0.029 0.000 0.988 55 V HN 0.615 nan 8.190 nan 0.000 0.432 56 Y N 2.294 122.612 120.300 0.029 0.000 2.429 56 Y HA 0.555 5.105 4.550 -0.000 0.000 0.342 56 Y C 0.346 176.256 175.900 0.017 0.000 1.004 56 Y CA -1.033 57.075 58.100 0.014 0.000 1.075 56 Y CB 1.642 40.095 38.460 -0.012 0.000 1.214 56 Y HN 0.842 nan 8.280 nan 0.000 0.455 57 D N -0.102 120.398 120.400 0.166 0.000 2.507 57 D HA 0.259 4.898 4.640 -0.000 0.000 0.280 57 D C 1.448 177.789 176.300 0.069 0.000 1.219 57 D CA -0.418 53.641 54.000 0.098 0.000 1.085 57 D CB 0.145 40.993 40.800 0.080 0.000 1.134 57 D HN 0.615 nan 8.370 nan 0.000 0.583 58 G N -1.354 107.467 108.800 0.035 0.000 2.509 58 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 58 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 58 G C 0.796 175.669 174.900 -0.045 0.000 1.124 58 G CA 0.161 45.263 45.100 0.003 0.000 0.776 58 G HN 0.451 nan 8.290 nan 0.000 0.547 59 N N 0.361 119.008 118.700 -0.089 0.000 2.235 59 N HA 0.137 4.877 4.740 -0.000 0.000 0.209 59 N C 1.538 176.774 175.510 -0.457 0.000 1.122 59 N CA 0.670 53.572 53.050 -0.247 0.000 0.845 59 N CB 0.642 38.989 38.487 -0.232 0.000 1.004 59 N HN 0.331 nan 8.380 nan 0.000 0.499 60 G N 0.763 109.434 108.800 -0.215 0.000 2.148 60 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 60 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 60 G C -0.289 174.650 174.900 0.065 0.000 0.981 60 G CA 0.189 45.218 45.100 -0.118 0.000 0.670 60 G HN 0.557 nan 8.290 nan 0.000 0.528 61 H N -0.965 118.215 119.070 0.184 0.000 2.482 61 H HA 0.611 5.167 4.556 -0.000 0.000 0.344 61 H C 0.909 176.286 175.328 0.081 0.000 1.151 61 H CA -1.059 55.071 56.048 0.136 0.000 1.300 61 H CB 1.109 30.908 29.762 0.061 0.000 1.494 61 H HN 0.171 nan 8.280 nan 0.000 0.542 62 L N 2.144 123.421 121.223 0.089 0.000 2.416 62 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 62 L C -0.279 176.513 176.870 -0.130 0.000 1.161 62 L CA -0.436 54.300 54.840 -0.172 0.000 0.845 62 L CB 0.587 42.523 42.059 -0.206 0.000 1.119 62 L HN 0.382 nan 8.230 nan 0.000 0.464 63 V N 4.830 124.650 119.914 -0.156 0.000 2.284 63 V HA 0.186 4.306 4.120 -0.000 0.000 0.260 63 V C 1.080 177.096 176.094 -0.131 0.000 1.084 63 V CA -0.277 61.964 62.300 -0.099 0.000 0.894 63 V CB 0.435 32.234 31.823 -0.039 0.000 1.119 63 V HN 0.698 nan 8.190 nan 0.000 0.484 64 R N 2.090 122.436 120.500 -0.256 0.000 2.319 64 R HA 0.038 4.378 4.340 -0.000 0.000 0.204 64 R C 0.267 176.455 176.300 -0.187 0.000 0.954 64 R CA 0.574 56.444 56.100 -0.382 0.000 1.066 64 R CB 0.110 29.830 30.300 -0.967 0.000 0.991 64 R HN 0.848 nan 8.270 nan 0.000 0.486 65 D N -1.075 119.329 120.400 0.007 0.000 2.563 65 D HA -0.027 4.613 4.640 -0.000 0.000 0.237 65 D C -0.014 176.423 176.300 0.229 0.000 1.282 65 D CA -0.403 53.743 54.000 0.244 0.000 0.816 65 D CB 0.012 40.961 40.800 0.248 0.000 1.066 65 D HN -0.052 nan 8.370 nan 0.000 0.501 66 S N -0.102 115.709 115.700 0.184 0.000 2.576 66 S HA 0.495 4.965 4.470 -0.000 0.000 0.276 66 S C -0.346 174.430 174.600 0.294 0.000 1.339 66 S CA -0.771 57.537 58.200 0.180 0.000 1.039 66 S CB 0.788 64.048 63.200 0.101 0.000 0.902 66 S HN 0.212 nan 8.310 nan 0.000 0.516 67 F N 2.155 122.162 119.950 0.095 0.000 2.518 67 F HA 0.714 5.241 4.527 -0.000 0.000 0.323 67 F C -1.728 174.143 175.800 0.118 0.000 1.129 67 F CA -1.346 56.716 58.000 0.103 0.000 0.920 67 F CB 1.144 40.160 39.000 0.028 0.000 1.160 67 F HN 0.533 nan 8.300 nan 0.000 0.440 68 L N 5.176 125.964 121.223 -0.726 0.000 2.365 68 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 68 L C -0.814 175.580 176.870 -0.794 0.000 1.000 68 L CA -0.478 53.983 54.840 -0.632 0.000 0.819 68 L CB 2.156 43.799 42.059 -0.694 0.000 1.284 68 L HN 0.540 nan 8.230 nan 0.000 0.418 69 E N 1.847 121.796 120.200 -0.419 0.000 2.210 69 E HA 0.652 5.001 4.350 -0.000 0.000 0.266 69 E C -1.217 175.258 176.600 -0.208 0.000 0.883 69 E CA -0.788 55.404 56.400 -0.347 0.000 0.761 69 E CB 2.866 32.580 29.700 0.023 0.000 1.156 69 E HN 0.414 nan 8.360 nan 0.000 0.412 70 V N 0.127 119.852 119.914 -0.315 0.000 2.715 70 V HA 0.623 4.743 4.120 -0.000 0.000 0.310 70 V C -0.904 175.292 176.094 0.170 0.000 1.054 70 V CA -0.865 61.385 62.300 -0.084 0.000 0.928 70 V CB 1.961 33.696 31.823 -0.148 0.000 1.007 70 V HN 0.801 nan 8.190 nan 0.000 0.437 71 W N 5.989 127.346 121.300 0.095 0.000 2.756 71 W HA 0.643 5.303 4.660 0.000 0.000 0.333 71 W C -1.289 175.378 176.519 0.246 0.000 1.025 71 W CA -0.485 57.004 57.345 0.241 0.000 1.246 71 W CB 1.987 31.622 29.460 0.291 0.000 1.358 71 W HN 1.003 nan 8.180 nan 0.000 0.444 72 Q N 3.886 123.593 119.800 -0.155 0.000 2.456 72 Q HA 0.797 5.136 4.340 -0.000 0.000 0.284 72 Q C -1.316 174.371 176.000 -0.521 0.000 1.061 72 Q CA -0.951 54.701 55.803 -0.253 0.000 0.799 72 Q CB 2.173 30.847 28.738 -0.107 0.000 1.445 72 Q HN 0.341 nan 8.270 nan 0.000 0.411 73 A N 1.206 123.521 122.820 -0.841 0.000 2.272 73 A HA 0.487 4.807 4.320 -0.000 0.000 0.275 73 A C -0.386 176.905 177.584 -0.489 0.000 1.096 73 A CA -0.049 51.404 52.037 -0.973 0.000 0.822 73 A CB 0.120 18.407 19.000 -1.188 0.000 1.088 73 A HN 0.898 nan 8.150 nan 0.000 0.495 74 D N -0.291 119.817 120.400 -0.487 0.000 2.440 74 D HA 0.410 5.050 4.640 -0.000 0.000 0.269 74 D C 1.088 177.046 176.300 -0.569 0.000 1.249 74 D CA 0.185 53.726 54.000 -0.764 0.000 1.055 74 D CB 0.114 40.494 40.800 -0.700 0.000 1.104 74 D HN 0.443 nan 8.370 nan 0.000 0.561 75 A N -0.606 121.880 122.820 -0.555 0.000 2.015 75 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 75 A C 1.515 178.936 177.584 -0.272 0.000 1.163 75 A CA 0.978 52.790 52.037 -0.376 0.000 0.646 75 A CB -0.689 18.110 19.000 -0.334 0.000 0.806 75 A HN 0.525 nan 8.150 nan 0.000 0.448 76 N N -0.609 117.937 118.700 -0.256 0.000 2.336 76 N HA 0.153 4.893 4.740 -0.000 0.000 0.189 76 N C 0.943 176.345 175.510 -0.179 0.000 1.113 76 N CA 0.911 53.852 53.050 -0.181 0.000 0.858 76 N CB 0.340 38.742 38.487 -0.143 0.000 0.970 76 N HN 0.603 nan 8.380 nan 0.000 0.471 77 G N 1.157 109.810 108.800 -0.245 0.000 2.212 77 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.255 77 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.255 77 G C -0.451 174.293 174.900 -0.260 0.000 1.062 77 G CA -0.159 44.786 45.100 -0.259 0.000 0.815 77 G HN 0.385 nan 8.290 nan 0.000 0.497 78 E N -1.053 118.975 120.200 -0.287 0.000 2.238 78 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 78 E C -0.967 175.470 176.600 -0.271 0.000 0.887 78 E CA -0.996 55.289 56.400 -0.192 0.000 0.769 78 E CB 1.510 31.163 29.700 -0.079 0.000 1.187 78 E HN 0.256 nan 8.360 nan 0.000 0.416 79 Y N 1.845 122.101 120.300 -0.074 0.000 2.452 79 Y HA 0.064 4.614 4.550 0.000 0.000 0.348 79 Y C 0.270 176.174 175.900 0.006 0.000 0.985 79 Y CA -0.550 57.470 58.100 -0.133 0.000 1.214 79 Y CB 0.819 39.227 38.460 -0.085 0.000 1.136 79 Y HN 0.179 nan 8.280 nan 0.000 0.523 80 Q N 4.117 124.000 119.800 0.139 0.000 2.490 80 Q HA 0.029 4.368 4.340 -0.000 0.000 0.226 80 Q C 0.497 176.688 176.000 0.319 0.000 1.132 80 Q CA -0.174 55.748 55.803 0.198 0.000 0.928 80 Q CB 0.510 29.355 28.738 0.179 0.000 1.299 80 Q HN 0.807 nan 8.270 nan 0.000 0.528 81 D N 0.545 121.179 120.400 0.390 0.000 2.234 81 D HA -0.089 4.550 4.640 -0.000 0.000 0.205 81 D C 0.289 176.761 176.300 0.286 0.000 0.962 81 D CA 0.279 54.549 54.000 0.451 0.000 0.855 81 D CB 0.095 41.103 40.800 0.346 0.000 0.951 81 D HN 0.285 nan 8.370 nan 0.000 0.500 82 A N 0.639 123.583 122.820 0.206 0.000 2.785 82 A HA 0.122 4.442 4.320 -0.000 0.000 0.294 82 A C -0.679 177.003 177.584 0.164 0.000 1.597 82 A CA -0.447 51.684 52.037 0.155 0.000 1.283 82 A CB -1.505 17.558 19.000 0.105 0.000 1.088 82 A HN 0.284 nan 8.150 nan 0.000 0.568 83 Y N 3.220 123.576 120.300 0.092 0.000 2.569 83 Y HA 0.231 4.781 4.550 0.000 0.000 0.332 83 Y C 0.305 176.249 175.900 0.073 0.000 1.120 83 Y CA 0.967 59.124 58.100 0.095 0.000 1.416 83 Y CB 0.234 38.755 38.460 0.100 0.000 1.210 83 Y HN 0.701 nan 8.280 nan 0.000 0.528 84 N N 5.507 124.028 118.700 -0.298 0.000 2.371 84 N HA 0.148 4.888 4.740 -0.000 0.000 0.280 84 N C -0.404 174.924 175.510 -0.303 0.000 1.084 84 N CA -0.516 52.436 53.050 -0.164 0.000 0.892 84 N CB 1.340 39.793 38.487 -0.056 0.000 1.653 84 N HN 0.818 nan 8.380 nan 0.000 0.480 85 L N 1.791 122.921 121.223 -0.156 0.000 2.610 85 L HA 0.107 4.447 4.340 -0.000 0.000 0.232 85 L C 1.345 178.180 176.870 -0.060 0.000 1.149 85 L CA 0.753 55.528 54.840 -0.109 0.000 0.872 85 L CB 0.102 42.168 42.059 0.013 0.000 0.992 85 L HN 0.559 nan 8.230 nan 0.000 0.447 86 E N -0.574 119.596 120.200 -0.050 0.000 2.400 86 E HA 0.014 4.364 4.350 -0.000 0.000 0.195 86 E C 0.141 176.728 176.600 -0.021 0.000 1.012 86 E CA -0.236 56.151 56.400 -0.020 0.000 0.875 86 E CB 0.308 30.005 29.700 -0.005 0.000 0.859 86 E HN 0.412 nan 8.360 nan 0.000 0.498 87 N N 0.720 119.390 118.700 -0.050 0.000 2.479 87 N HA 0.016 4.756 4.740 -0.000 0.000 0.257 87 N C 0.518 176.028 175.510 -0.001 0.000 1.232 87 N CA 0.177 53.210 53.050 -0.029 0.000 0.920 87 N CB 1.061 39.509 38.487 -0.064 0.000 1.105 87 N HN 0.027 nan 8.380 nan 0.000 0.444 88 A N 1.319 124.170 122.820 0.050 0.000 2.014 88 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 88 A C 0.238 177.927 177.584 0.174 0.000 1.163 88 A CA 1.016 53.111 52.037 0.096 0.000 0.652 88 A CB -0.213 18.845 19.000 0.096 0.000 0.808 88 A HN 0.563 nan 8.150 nan 0.000 0.449 89 F N -0.500 119.433 119.950 -0.029 0.000 2.591 89 F HA 0.531 5.058 4.527 -0.000 0.000 0.309 89 F C -1.583 174.193 175.800 -0.040 0.000 1.098 89 F CA -1.394 56.583 58.000 -0.039 0.000 0.937 89 F CB 1.529 40.491 39.000 -0.064 0.000 1.250 89 F HN -0.064 nan 8.300 nan 0.000 0.447 90 N N 2.980 121.134 118.700 -0.911 0.000 2.295 90 N HA 0.206 4.946 4.740 -0.000 0.000 0.293 90 N C -0.262 174.711 175.510 -0.895 0.000 1.040 90 N CA -0.363 52.331 53.050 -0.592 0.000 0.840 90 N CB 2.246 40.507 38.487 -0.377 0.000 1.468 90 N HN 0.558 nan 8.380 nan 0.000 0.478 91 S N 0.760 116.250 115.700 -0.350 0.000 2.481 91 S HA 0.064 4.534 4.470 -0.000 0.000 0.231 91 S C 0.249 174.939 174.600 0.151 0.000 0.996 91 S CA 0.502 58.562 58.200 -0.233 0.000 0.942 91 S CB -0.070 62.922 63.200 -0.346 0.000 0.768 91 S HN 0.507 nan 8.310 nan 0.000 0.520 92 F N 0.620 120.734 119.950 0.274 0.000 2.507 92 F HA 0.702 5.229 4.527 -0.000 0.000 0.327 92 F C 0.277 176.217 175.800 0.233 0.000 1.068 92 F CA -0.371 57.864 58.000 0.390 0.000 0.965 92 F CB 1.544 40.806 39.000 0.438 0.000 1.192 92 F HN 0.005 nan 8.300 nan 0.000 0.476 93 G N 3.835 112.212 108.800 -0.704 0.000 2.547 93 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 93 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 93 G C -2.156 172.299 174.900 -0.742 0.000 1.471 93 G CA -1.180 43.625 45.100 -0.491 0.000 0.798 93 G HN 0.661 nan 8.290 nan 0.000 0.504 94 R N -0.385 119.824 120.500 -0.485 0.000 2.807 94 R HA 0.867 5.207 4.340 -0.000 0.000 0.276 94 R C -1.088 174.748 176.300 -0.774 0.000 0.979 94 R CA -0.813 54.973 56.100 -0.525 0.000 0.928 94 R CB 2.194 32.434 30.300 -0.100 0.000 1.191 94 R HN 0.635 nan 8.270 nan 0.000 0.471 95 T N -0.680 113.401 114.554 -0.790 0.000 2.816 95 T HA 0.790 5.139 4.350 -0.000 0.000 0.299 95 T C -1.792 172.722 174.700 -0.310 0.000 1.230 95 T CA -0.336 61.279 62.100 -0.809 0.000 1.007 95 T CB 1.988 70.565 68.868 -0.486 0.000 1.289 95 T HN 0.793 nan 8.240 nan 0.000 0.508 96 A N 1.023 123.886 122.820 0.071 0.000 2.610 96 A HA 0.793 5.113 4.320 -0.000 0.000 0.291 96 A C -0.468 177.334 177.584 0.363 0.000 1.086 96 A CA -0.409 51.840 52.037 0.354 0.000 0.677 96 A CB 1.239 20.685 19.000 0.745 0.000 1.278 96 A HN 1.208 nan 8.150 nan 0.000 0.414 97 T N -0.464 114.292 114.554 0.337 0.000 2.797 97 T HA 0.710 5.060 4.350 -0.000 0.000 0.279 97 T C 0.167 174.973 174.700 0.176 0.000 0.991 97 T CA 0.214 62.458 62.100 0.239 0.000 0.979 97 T CB 0.987 69.965 68.868 0.183 0.000 0.943 97 T HN 1.566 nan 8.240 nan 0.000 0.444 98 T N 0.163 114.782 114.554 0.110 0.000 2.919 98 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 98 T C 0.591 175.340 174.700 0.081 0.000 1.020 98 T CA -0.995 61.157 62.100 0.088 0.000 0.994 98 T CB 0.810 69.716 68.868 0.064 0.000 1.180 98 T HN 0.385 nan 8.240 nan 0.000 0.566 99 F N 0.584 120.549 119.950 0.025 0.000 2.325 99 F HA 0.025 4.551 4.527 -0.000 0.000 0.299 99 F C 2.219 178.034 175.800 0.025 0.000 1.090 99 F CA 0.905 58.922 58.000 0.029 0.000 1.392 99 F CB -0.036 38.980 39.000 0.028 0.000 1.053 99 F HN 0.567 nan 8.300 nan 0.000 0.521 100 D N 0.004 120.520 120.400 0.193 0.000 2.137 100 D HA 0.039 4.679 4.640 -0.000 0.000 0.202 100 D C 0.984 177.334 176.300 0.082 0.000 0.970 100 D CA 0.946 55.017 54.000 0.118 0.000 0.837 100 D CB -0.129 40.730 40.800 0.097 0.000 0.981 100 D HN 0.124 nan 8.370 nan 0.000 0.475 101 A N 0.789 123.658 122.820 0.082 0.000 2.664 101 A HA 0.527 4.847 4.320 -0.000 0.000 0.338 101 A C 1.039 178.652 177.584 0.048 0.000 1.280 101 A CA -0.447 51.631 52.037 0.068 0.000 0.809 101 A CB 0.678 19.738 19.000 0.101 0.000 1.114 101 A HN 0.100 nan 8.150 nan 0.000 0.479 102 G N 0.529 109.329 108.800 0.000 0.000 3.094 102 G HA2 0.209 4.169 3.960 -0.000 0.000 0.208 102 G HA3 0.209 4.169 3.960 -0.000 0.000 0.208 102 G C 0.312 175.186 174.900 -0.043 0.000 1.189 102 G CA 0.360 45.430 45.100 -0.049 0.000 0.856 102 G HN 0.666 nan 8.290 nan 0.000 0.510 103 E N 0.480 120.674 120.200 -0.011 0.000 2.256 103 E HA 0.361 4.711 4.350 -0.000 0.000 0.268 103 E C -0.384 176.228 176.600 0.019 0.000 0.877 103 E CA -1.301 55.056 56.400 -0.071 0.000 0.757 103 E CB 1.362 30.992 29.700 -0.116 0.000 1.183 103 E HN 0.280 nan 8.360 nan 0.000 0.418 104 W N 2.981 124.281 121.300 -0.000 0.000 2.375 104 W HA 0.595 5.255 4.660 0.000 0.000 0.336 104 W C -0.786 175.717 176.519 -0.027 0.000 1.160 104 W CA -0.699 56.643 57.345 -0.006 0.000 1.266 104 W CB 0.606 30.047 29.460 -0.030 0.000 1.195 104 W HN 0.491 nan 8.180 nan 0.000 0.599 105 T N 0.196 114.882 114.554 0.221 0.000 2.906 105 T HA 0.716 5.066 4.350 -0.000 0.000 0.295 105 T C -1.558 173.190 174.700 0.080 0.000 1.061 105 T CA -0.871 61.253 62.100 0.040 0.000 1.000 105 T CB 2.294 71.132 68.868 -0.050 0.000 1.103 105 T HN 0.510 nan 8.240 nan 0.000 0.486 106 L N 1.822 123.028 121.223 -0.028 0.000 2.505 106 L HA 0.460 4.800 4.340 -0.000 0.000 0.266 106 L C -1.303 175.473 176.870 -0.156 0.000 0.954 106 L CA -0.464 54.358 54.840 -0.030 0.000 0.852 106 L CB 1.883 44.025 42.059 0.138 0.000 1.282 106 L HN 0.841 nan 8.230 nan 0.000 0.403 107 H N 3.389 122.507 119.070 0.079 0.000 2.581 107 H HA 0.571 5.127 4.556 -0.000 0.000 0.308 107 H C -0.510 174.885 175.328 0.112 0.000 1.040 107 H CA -0.224 55.889 56.048 0.109 0.000 1.231 107 H CB 1.787 31.615 29.762 0.110 0.000 1.396 107 H HN 0.629 nan 8.280 nan 0.000 0.467 108 T N 1.636 116.312 114.554 0.203 0.000 2.645 108 T HA 0.441 4.791 4.350 -0.000 0.000 0.300 108 T C -0.933 173.807 174.700 0.067 0.000 1.210 108 T CA -0.546 61.664 62.100 0.183 0.000 1.034 108 T CB 1.178 70.153 68.868 0.179 0.000 1.537 108 T HN 0.360 nan 8.240 nan 0.000 0.492 109 V N 0.259 120.167 119.914 -0.010 0.000 2.881 109 V HA 0.719 4.839 4.120 -0.000 0.000 0.316 109 V C -0.061 175.912 176.094 -0.202 0.000 1.070 109 V CA -1.091 61.067 62.300 -0.236 0.000 0.976 109 V CB 1.416 32.948 31.823 -0.486 0.000 1.038 109 V HN 0.959 nan 8.190 nan 0.000 0.446 110 K N 4.031 124.272 120.400 -0.264 0.000 2.416 110 K HA 0.326 4.646 4.320 -0.000 0.000 0.283 110 K C -2.224 174.166 176.600 -0.351 0.000 1.037 110 K CA -1.414 54.641 56.287 -0.387 0.000 0.995 110 K CB 0.676 32.874 32.500 -0.504 0.000 0.938 110 K HN 0.704 nan 8.250 nan 0.000 0.475 111 P HA 0.048 nan 4.420 nan 0.000 0.272 111 P C -0.151 176.982 177.300 -0.279 0.000 1.223 111 P CA -0.328 62.591 63.100 -0.301 0.000 0.784 111 P CB 0.968 32.509 31.700 -0.266 0.000 0.923 112 G N 0.655 109.277 108.800 -0.297 0.000 2.543 112 G HA2 0.406 4.366 3.960 -0.000 0.000 0.290 112 G HA3 0.406 4.366 3.960 -0.000 0.000 0.290 112 G C -0.587 174.206 174.900 -0.179 0.000 1.310 112 G CA -0.641 44.326 45.100 -0.222 0.000 1.025 112 G HN 0.365 nan 8.290 nan 0.000 0.502 113 V N 0.112 119.958 119.914 -0.113 0.000 2.498 113 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 113 V C 0.414 176.478 176.094 -0.050 0.000 1.048 113 V CA -0.343 61.926 62.300 -0.052 0.000 0.967 113 V CB 0.864 32.677 31.823 -0.017 0.000 0.988 113 V HN 0.680 nan 8.190 nan 0.000 0.473 114 V N 1.980 121.895 119.914 0.003 0.000 2.823 114 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 114 V C -0.446 175.697 176.094 0.082 0.000 1.072 114 V CA -1.100 61.226 62.300 0.043 0.000 0.937 114 V CB 2.033 33.912 31.823 0.094 0.000 1.013 114 V HN 0.695 nan 8.190 nan 0.000 0.430 115 N N 3.068 121.807 118.700 0.065 0.000 2.493 115 N HA 0.400 5.139 4.740 -0.000 0.000 0.275 115 N C -0.042 175.499 175.510 0.052 0.000 1.186 115 N CA -0.415 52.666 53.050 0.051 0.000 0.978 115 N CB 0.775 39.282 38.487 0.033 0.000 1.184 115 N HN 1.032 nan 8.380 nan 0.000 0.487 116 N N -0.382 118.335 118.700 0.028 0.000 2.431 116 N HA 0.256 4.996 4.740 -0.000 0.000 0.289 116 N C 0.661 176.173 175.510 0.004 0.000 1.277 116 N CA -0.314 52.741 53.050 0.007 0.000 0.972 116 N CB -0.257 38.220 38.487 -0.016 0.000 1.143 116 N HN 0.402 nan 8.380 nan 0.000 0.578 117 A N -0.686 122.128 122.820 -0.009 0.000 1.933 117 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 117 A C 1.998 179.580 177.584 -0.002 0.000 1.175 117 A CA 2.105 54.139 52.037 -0.006 0.000 0.628 117 A CB -1.385 17.607 19.000 -0.014 0.000 0.814 117 A HN 0.872 nan 8.150 nan 0.000 0.444 118 A N -1.997 120.821 122.820 -0.004 0.000 2.238 118 A HA 0.407 4.727 4.320 -0.000 0.000 0.208 118 A C 1.811 179.396 177.584 0.002 0.000 1.177 118 A CA 1.202 53.237 52.037 -0.002 0.000 0.804 118 A CB -0.914 18.083 19.000 -0.005 0.000 0.823 118 A HN 1.879 nan 8.150 nan 0.000 0.482 119 G N -1.692 107.111 108.800 0.005 0.000 2.176 119 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 119 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 119 G C 0.179 175.084 174.900 0.009 0.000 0.979 119 G CA 0.134 45.239 45.100 0.008 0.000 0.641 119 G HN 0.823 nan 8.290 nan 0.000 0.530 120 V N 3.136 123.055 119.914 0.007 0.000 2.488 120 V HA 0.421 4.541 4.120 -0.000 0.000 0.277 120 V C -1.177 174.928 176.094 0.017 0.000 1.046 120 V CA -1.315 60.990 62.300 0.008 0.000 0.986 120 V CB 1.273 33.098 31.823 0.002 0.000 0.989 120 V HN 0.253 nan 8.190 nan 0.000 0.475 121 P HA 0.200 nan 4.420 nan 0.000 0.271 121 P C -0.645 176.686 177.300 0.052 0.000 1.220 121 P CA -0.079 63.042 63.100 0.036 0.000 0.768 121 P CB 0.763 32.480 31.700 0.028 0.000 0.848 122 M N 2.063 121.713 119.600 0.084 0.000 2.409 122 M HA 0.493 4.973 4.480 -0.000 0.000 0.329 122 M C 0.733 177.148 176.300 0.192 0.000 1.180 122 M CA -0.813 54.562 55.300 0.125 0.000 1.053 122 M CB 1.665 34.341 32.600 0.127 0.000 1.586 122 M HN 0.324 nan 8.290 nan 0.000 0.461 123 A N 2.386 125.368 122.820 0.270 0.000 2.386 123 A HA 0.448 4.768 4.320 -0.000 0.000 0.248 123 A C -2.404 175.399 177.584 0.365 0.000 1.082 123 A CA -1.287 50.936 52.037 0.310 0.000 0.789 123 A CB -0.715 18.500 19.000 0.358 0.000 1.025 123 A HN 0.457 nan 8.150 nan 0.000 0.490 124 P HA 0.059 nan 4.420 nan 0.000 0.257 124 P C -0.632 176.777 177.300 0.182 0.000 1.189 124 P CA 1.075 64.279 63.100 0.173 0.000 0.780 124 P CB 0.002 31.792 31.700 0.150 0.000 0.772 125 H N 2.787 121.782 119.070 -0.124 0.000 2.928 125 H HA 0.602 5.158 4.556 -0.000 0.000 0.371 125 H C -1.184 173.986 175.328 -0.263 0.000 1.186 125 H CA -1.241 54.541 56.048 -0.442 0.000 1.134 125 H CB 1.344 30.634 29.762 -0.787 0.000 1.824 125 H HN 0.141 nan 8.280 nan 0.000 0.554 126 I N 2.344 122.747 120.570 -0.278 0.000 2.418 126 I HA 0.141 4.311 4.170 -0.000 0.000 0.287 126 I C -0.431 175.671 176.117 -0.024 0.000 1.008 126 I CA -0.784 60.425 61.300 -0.153 0.000 1.104 126 I CB 1.579 39.485 38.000 -0.156 0.000 1.264 126 I HN 0.428 nan 8.210 nan 0.000 0.438 127 N N 7.872 126.655 118.700 0.138 0.000 2.458 127 N HA 0.479 5.219 4.740 -0.000 0.000 0.270 127 N C -0.712 174.932 175.510 0.223 0.000 1.102 127 N CA 0.004 53.205 53.050 0.252 0.000 0.967 127 N CB 1.859 40.571 38.487 0.373 0.000 1.078 127 N HN 0.427 nan 8.380 nan 0.000 0.471 128 I N 0.720 121.422 120.570 0.219 0.000 2.569 128 I HA 0.241 4.411 4.170 -0.000 0.000 0.296 128 I C -0.114 176.116 176.117 0.189 0.000 1.028 128 I CA -0.643 60.740 61.300 0.139 0.000 1.082 128 I CB 1.942 39.986 38.000 0.074 0.000 1.264 128 I HN 0.221 nan 8.210 nan 0.000 0.429 129 S N 5.564 121.311 115.700 0.079 0.000 2.552 129 S HA 0.530 5.000 4.470 -0.000 0.000 0.314 129 S C -0.850 173.605 174.600 -0.242 0.000 1.099 129 S CA -0.433 57.734 58.200 -0.055 0.000 1.070 129 S CB 1.572 64.796 63.200 0.039 0.000 0.998 129 S HN 0.369 nan 8.310 nan 0.000 0.474 130 L N 4.620 125.621 121.223 -0.369 0.000 2.282 130 L HA 0.730 5.070 4.340 -0.000 0.000 0.288 130 L C -1.716 174.898 176.870 -0.426 0.000 1.033 130 L CA -0.121 54.543 54.840 -0.293 0.000 0.807 130 L CB 0.057 42.006 42.059 -0.184 0.000 1.209 130 L HN 0.506 nan 8.230 nan 0.000 0.423 131 F N 4.248 124.199 119.950 0.001 0.000 2.546 131 F HA 0.928 5.454 4.527 -0.000 0.000 0.320 131 F C 0.291 176.121 175.800 0.049 0.000 1.076 131 F CA -0.144 57.890 58.000 0.057 0.000 0.928 131 F CB 2.001 41.105 39.000 0.175 0.000 1.189 131 F HN 0.718 nan 8.300 nan 0.000 0.465 132 A N 1.554 124.489 122.820 0.192 0.000 2.490 132 A HA 0.621 4.940 4.320 -0.000 0.000 0.292 132 A C -1.339 176.266 177.584 0.035 0.000 1.047 132 A CA -1.271 50.819 52.037 0.090 0.000 0.632 132 A CB 1.130 20.165 19.000 0.058 0.000 1.323 132 A HN 0.863 nan 8.150 nan 0.000 0.448 133 R N 0.190 120.690 120.500 0.000 0.000 2.491 133 R HA 0.523 4.863 4.340 -0.000 0.000 0.283 133 R C 0.886 177.180 176.300 -0.010 0.000 1.072 133 R CA 0.646 56.734 56.100 -0.020 0.000 1.048 133 R CB 0.489 30.760 30.300 -0.049 0.000 0.983 133 R HN 2.531 nan 8.270 nan 0.000 0.450 134 G N 2.678 111.470 108.800 -0.013 0.000 2.213 134 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 134 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 134 G C 0.066 174.948 174.900 -0.030 0.000 0.991 134 G CA 0.008 45.098 45.100 -0.016 0.000 0.629 134 G HN 0.582 nan 8.290 nan 0.000 0.517 135 I N 2.126 122.678 120.570 -0.030 0.000 2.371 135 I HA 0.266 4.435 4.170 -0.000 0.000 0.282 135 I C 0.983 177.080 176.117 -0.033 0.000 1.031 135 I CA -0.959 60.305 61.300 -0.060 0.000 1.180 135 I CB 1.136 39.083 38.000 -0.087 0.000 1.336 135 I HN -0.056 nan 8.210 nan 0.000 0.467 136 N N 4.979 123.653 118.700 -0.043 0.000 2.120 136 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 136 N C 0.372 175.875 175.510 -0.012 0.000 1.024 136 N CA 1.377 54.413 53.050 -0.022 0.000 0.852 136 N CB 0.553 39.022 38.487 -0.030 0.000 1.003 136 N HN 0.520 nan 8.380 nan 0.000 0.424 137 I N 1.769 122.299 120.570 -0.067 0.000 2.499 137 I HA 0.080 4.250 4.170 -0.000 0.000 0.288 137 I C -0.247 175.733 176.117 -0.228 0.000 1.048 137 I CA -0.916 60.330 61.300 -0.090 0.000 1.062 137 I CB 1.273 39.190 38.000 -0.139 0.000 1.238 137 I HN 0.153 nan 8.210 nan 0.000 0.426 138 H N 6.763 125.629 119.070 -0.339 0.000 3.016 138 H HA 0.117 4.673 4.556 -0.000 0.000 0.345 138 H C -1.331 173.586 175.328 -0.685 0.000 1.066 138 H CA -0.087 55.568 56.048 -0.655 0.000 1.390 138 H CB 0.322 29.351 29.762 -1.222 0.000 1.344 138 H HN 0.495 nan 8.280 nan 0.000 0.605 139 L N 3.454 124.286 121.223 -0.651 0.000 2.295 139 L HA 0.238 4.578 4.340 -0.000 0.000 0.285 139 L C 0.480 177.106 176.870 -0.407 0.000 1.035 139 L CA -0.634 53.823 54.840 -0.639 0.000 0.806 139 L CB 0.969 42.452 42.059 -0.961 0.000 1.214 139 L HN 0.572 nan 8.230 nan 0.000 0.426 140 H N 1.386 120.425 119.070 -0.052 0.000 2.463 140 H HA 0.533 5.089 4.556 -0.000 0.000 0.332 140 H C -0.354 175.200 175.328 0.376 0.000 1.127 140 H CA -0.179 55.987 56.048 0.196 0.000 1.238 140 H CB 2.294 32.177 29.762 0.202 0.000 1.478 140 H HN 0.522 nan 8.280 nan 0.000 0.499 141 T N 1.770 116.647 114.554 0.539 0.000 2.739 141 T HA 0.457 4.807 4.350 -0.000 0.000 0.303 141 T C -1.059 173.906 174.700 0.442 0.000 1.389 141 T CA -0.769 61.571 62.100 0.400 0.000 1.001 141 T CB 1.826 70.878 68.868 0.306 0.000 1.436 141 T HN 0.620 nan 8.240 nan 0.000 0.500 142 R N 0.976 121.705 120.500 0.380 0.000 2.750 142 R HA 0.670 5.009 4.340 -0.000 0.000 0.281 142 R C -1.273 174.925 176.300 -0.170 0.000 0.972 142 R CA -0.845 55.343 56.100 0.147 0.000 0.912 142 R CB 2.052 32.462 30.300 0.182 0.000 1.187 142 R HN 0.531 nan 8.270 nan 0.000 0.464 143 L N 3.330 124.226 121.223 -0.545 0.000 2.298 143 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 143 L C -1.462 174.846 176.870 -0.937 0.000 1.013 143 L CA -0.501 53.738 54.840 -1.002 0.000 0.824 143 L CB 0.503 41.894 42.059 -1.113 0.000 1.221 143 L HN 0.582 nan 8.230 nan 0.000 0.418 144 Y N 3.562 123.483 120.300 -0.632 0.000 2.534 144 Y HA 0.525 5.075 4.550 -0.000 0.000 0.329 144 Y C -0.501 174.970 175.900 -0.715 0.000 1.154 144 Y CA -0.303 57.472 58.100 -0.541 0.000 1.192 144 Y CB 1.650 40.006 38.460 -0.173 0.000 1.275 144 Y HN 0.358 nan 8.280 nan 0.000 0.491 145 F N 0.797 120.771 119.950 0.041 0.000 2.443 145 F HA 0.209 4.736 4.527 0.000 0.000 0.335 145 F C 0.981 176.838 175.800 0.096 0.000 1.104 145 F CA -1.064 56.905 58.000 -0.052 0.000 1.013 145 F CB 1.041 39.880 39.000 -0.269 0.000 1.136 145 F HN 0.561 nan 8.300 nan 0.000 0.470 146 D N 0.227 120.828 120.400 0.336 0.000 2.264 146 D HA -0.185 4.455 4.640 -0.000 0.000 0.208 146 D C 0.901 177.328 176.300 0.211 0.000 0.966 146 D CA 1.067 55.210 54.000 0.238 0.000 0.864 146 D CB -0.472 40.453 40.800 0.208 0.000 0.933 146 D HN 0.597 nan 8.370 nan 0.000 0.499 147 D N 0.065 120.627 120.400 0.270 0.000 2.319 147 D HA -0.058 4.581 4.640 -0.000 0.000 0.230 147 D C 0.291 176.674 176.300 0.139 0.000 1.094 147 D CA 0.034 54.144 54.000 0.182 0.000 0.856 147 D CB -0.135 40.776 40.800 0.186 0.000 0.915 147 D HN 0.109 nan 8.370 nan 0.000 0.517 148 E N 0.196 120.493 120.200 0.162 0.000 2.989 148 E HA 0.303 4.653 4.350 -0.000 0.000 0.207 148 E C 1.122 177.784 176.600 0.103 0.000 0.989 148 E CA -0.305 56.173 56.400 0.130 0.000 1.186 148 E CB 1.001 30.811 29.700 0.184 0.000 1.141 148 E HN 0.274 nan 8.360 nan 0.000 0.454 149 A N 0.657 123.526 122.820 0.081 0.000 1.917 149 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 149 A C 2.089 179.692 177.584 0.031 0.000 1.182 149 A CA 1.545 53.613 52.037 0.051 0.000 0.633 149 A CB -0.186 18.841 19.000 0.044 0.000 0.819 149 A HN 0.263 nan 8.150 nan 0.000 0.448 150 Q N -1.046 118.773 119.800 0.033 0.000 2.079 150 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 150 Q C 2.448 178.461 176.000 0.022 0.000 0.974 150 Q CA 1.399 57.215 55.803 0.022 0.000 0.840 150 Q CB -0.334 28.416 28.738 0.020 0.000 0.898 150 Q HN 0.701 nan 8.270 nan 0.000 0.430 151 A N 1.168 124.011 122.820 0.038 0.000 1.929 151 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 151 A C 1.678 179.284 177.584 0.036 0.000 1.176 151 A CA 1.192 53.257 52.037 0.047 0.000 0.628 151 A CB -0.317 18.728 19.000 0.076 0.000 0.816 151 A HN 0.267 nan 8.150 nan 0.000 0.444 152 N N 0.736 119.450 118.700 0.023 0.000 2.223 152 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 152 N C 1.637 177.091 175.510 -0.093 0.000 1.016 152 N CA 1.398 54.408 53.050 -0.066 0.000 0.863 152 N CB -0.450 37.996 38.487 -0.068 0.000 0.983 152 N HN 0.477 nan 8.380 nan 0.000 0.429 153 A N 0.333 123.128 122.820 -0.043 0.000 2.119 153 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 153 A C 1.904 179.468 177.584 -0.033 0.000 1.152 153 A CA 0.944 52.958 52.037 -0.039 0.000 0.708 153 A CB 0.108 19.096 19.000 -0.019 0.000 0.805 153 A HN 0.008 nan 8.150 nan 0.000 0.460 154 K N -1.097 119.289 120.400 -0.022 0.000 2.354 154 K HA 0.094 4.414 4.320 -0.000 0.000 0.194 154 K C 0.366 176.957 176.600 -0.014 0.000 1.038 154 K CA -0.018 56.261 56.287 -0.013 0.000 1.052 154 K CB -0.604 31.897 32.500 0.001 0.000 0.861 154 K HN 0.414 nan 8.250 nan 0.000 0.535 155 C N 5.108 124.393 119.300 -0.025 0.000 2.592 155 C HA 0.059 4.519 4.460 -0.000 0.000 0.408 155 C C -0.650 174.319 174.990 -0.036 0.000 1.436 155 C CA -1.424 57.583 59.018 -0.019 0.000 1.595 155 C CB 0.246 27.964 27.740 -0.036 0.000 2.487 155 C HN 0.289 nan 8.230 nan 0.000 0.610 156 P HA -0.086 nan 4.420 nan 0.000 0.222 156 P C 1.390 178.661 177.300 -0.049 0.000 1.147 156 P CA 1.388 64.469 63.100 -0.032 0.000 0.790 156 P CB 0.112 31.797 31.700 -0.026 0.000 0.780 157 V N -0.126 119.750 119.914 -0.064 0.000 2.379 157 V HA -0.118 4.002 4.120 -0.000 0.000 0.243 157 V C 2.565 178.630 176.094 -0.048 0.000 1.035 157 V CA 0.976 63.217 62.300 -0.100 0.000 1.035 157 V CB -1.155 30.562 31.823 -0.176 0.000 0.673 157 V HN 0.006 nan 8.190 nan 0.000 0.457 158 L N 0.938 122.120 121.223 -0.069 0.000 2.191 158 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 158 L C 1.858 178.692 176.870 -0.061 0.000 1.103 158 L CA 1.697 56.468 54.840 -0.115 0.000 0.769 158 L CB -0.918 40.912 42.059 -0.382 0.000 0.908 158 L HN 0.330 nan 8.230 nan 0.000 0.438 159 N N -0.974 117.695 118.700 -0.052 0.000 2.461 159 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 159 N C 1.535 177.041 175.510 -0.007 0.000 1.134 159 N CA 0.401 53.432 53.050 -0.031 0.000 0.878 159 N CB 0.132 38.600 38.487 -0.032 0.000 0.972 159 N HN 0.382 nan 8.380 nan 0.000 0.456 160 L N 0.209 121.437 121.223 0.008 0.000 2.509 160 L HA 0.212 4.552 4.340 -0.000 0.000 0.222 160 L C 0.377 177.279 176.870 0.054 0.000 1.123 160 L CA 0.248 55.104 54.840 0.027 0.000 0.856 160 L CB 0.136 42.210 42.059 0.025 0.000 0.985 160 L HN -0.016 nan 8.230 nan 0.000 0.456 161 I N 0.141 120.748 120.570 0.062 0.000 2.308 161 I HA -0.001 4.169 4.170 -0.000 0.000 0.293 161 I C 1.226 177.357 176.117 0.024 0.000 1.078 161 I CA -0.056 61.281 61.300 0.061 0.000 1.292 161 I CB 0.950 38.991 38.000 0.068 0.000 1.423 161 I HN 0.141 nan 8.210 nan 0.000 0.493 162 E N 4.004 124.216 120.200 0.021 0.000 2.048 162 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 162 E C 0.309 176.910 176.600 0.000 0.000 1.021 162 E CA 1.213 57.619 56.400 0.009 0.000 0.825 162 E CB 0.092 29.797 29.700 0.010 0.000 0.756 162 E HN 0.568 nan 8.360 nan 0.000 0.454 163 Q N 0.036 119.835 119.800 -0.003 0.000 2.294 163 Q HA 0.106 4.446 4.340 -0.000 0.000 0.257 163 Q C -1.928 174.063 176.000 -0.015 0.000 0.955 163 Q CA -1.675 54.122 55.803 -0.010 0.000 0.936 163 Q CB 1.037 29.768 28.738 -0.013 0.000 1.188 163 Q HN 0.036 nan 8.270 nan 0.000 0.420 164 P HA -0.155 nan 4.420 nan 0.000 0.219 164 P C 0.724 178.010 177.300 -0.023 0.000 1.146 164 P CA 1.215 64.302 63.100 -0.021 0.000 0.808 164 P CB 0.505 32.194 31.700 -0.018 0.000 0.779 165 Q N -1.105 118.682 119.800 -0.022 0.000 2.291 165 Q HA -0.037 4.303 4.340 -0.000 0.000 0.205 165 Q C 2.075 178.055 176.000 -0.033 0.000 0.970 165 Q CA 1.075 56.863 55.803 -0.025 0.000 0.876 165 Q CB -0.334 28.389 28.738 -0.025 0.000 0.935 165 Q HN 0.252 nan 8.270 nan 0.000 0.455 166 R N -0.162 120.316 120.500 -0.036 0.000 2.161 166 R HA 0.107 4.447 4.340 -0.000 0.000 0.213 166 R C 1.914 178.186 176.300 -0.047 0.000 1.055 166 R CA 0.472 56.542 56.100 -0.050 0.000 0.996 166 R CB 0.091 30.360 30.300 -0.051 0.000 0.901 166 R HN 0.202 nan 8.270 nan 0.000 0.456 167 R N 0.918 121.398 120.500 -0.033 0.000 2.115 167 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 167 R C 1.761 178.048 176.300 -0.021 0.000 1.111 167 R CA 1.084 57.163 56.100 -0.034 0.000 0.976 167 R CB -0.072 30.194 30.300 -0.055 0.000 0.870 167 R HN 0.340 nan 8.270 nan 0.000 0.445 168 E N 0.072 120.264 120.200 -0.014 0.000 2.265 168 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 168 E C 1.898 178.520 176.600 0.037 0.000 0.996 168 E CA 1.644 58.050 56.400 0.009 0.000 0.832 168 E CB -0.080 29.620 29.700 -0.000 0.000 0.756 168 E HN 0.460 nan 8.360 nan 0.000 0.491 169 T N -0.763 113.798 114.554 0.012 0.000 2.915 169 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 169 T C 1.764 176.550 174.700 0.143 0.000 1.071 169 T CA 0.570 62.673 62.100 0.006 0.000 1.132 169 T CB -0.144 68.669 68.868 -0.092 0.000 0.878 169 T HN 0.095 nan 8.240 nan 0.000 0.479 170 L N 0.159 121.496 121.223 0.190 0.000 2.591 170 L HA 0.433 4.773 4.340 -0.000 0.000 0.228 170 L C 0.411 177.481 176.870 0.334 0.000 1.133 170 L CA 0.004 55.063 54.840 0.366 0.000 0.880 170 L CB -0.195 42.047 42.059 0.305 0.000 1.033 170 L HN 0.286 nan 8.230 nan 0.000 0.450 171 I N 0.610 121.332 120.570 0.252 0.000 2.336 171 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 171 I C 0.450 176.706 176.117 0.232 0.000 0.991 171 I CA -0.339 61.066 61.300 0.174 0.000 1.227 171 I CB 1.543 39.611 38.000 0.113 0.000 1.366 171 I HN -0.076 nan 8.210 nan 0.000 0.466 172 A N 5.289 128.200 122.820 0.152 0.000 2.289 172 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 172 A C 0.271 178.048 177.584 0.321 0.000 1.208 172 A CA -0.600 51.590 52.037 0.255 0.000 0.845 172 A CB 0.363 19.428 19.000 0.108 0.000 1.125 172 A HN 0.736 nan 8.150 nan 0.000 0.517 173 K N 2.667 123.232 120.400 0.276 0.000 2.297 173 K HA 0.364 4.684 4.320 -0.000 0.000 0.286 173 K C 0.226 176.946 176.600 0.200 0.000 1.053 173 K CA -0.390 56.026 56.287 0.214 0.000 0.940 173 K CB 0.270 32.844 32.500 0.124 0.000 1.019 173 K HN 0.878 nan 8.250 nan 0.000 0.475 174 R N 1.654 122.230 120.500 0.126 0.000 2.401 174 R HA 0.359 4.699 4.340 -0.000 0.000 0.299 174 R C 0.062 176.283 176.300 -0.131 0.000 1.064 174 R CA 0.290 56.290 56.100 -0.167 0.000 1.000 174 R CB -0.370 29.797 30.300 -0.222 0.000 0.973 174 R HN 0.981 nan 8.270 nan 0.000 0.438 175 C N 0.896 120.089 119.300 -0.178 0.000 3.308 175 C HA 0.678 5.138 4.460 -0.000 0.000 0.360 175 C C -1.008 173.907 174.990 -0.125 0.000 1.695 175 C CA -0.997 57.958 59.018 -0.105 0.000 1.366 175 C CB 1.676 29.384 27.740 -0.054 0.000 2.121 175 C HN 0.799 nan 8.230 nan 0.000 0.442 176 E N -0.093 120.061 120.200 -0.077 0.000 2.246 176 E HA 0.622 4.972 4.350 -0.000 0.000 0.266 176 E C -1.629 174.948 176.600 -0.038 0.000 0.880 176 E CA -0.389 55.974 56.400 -0.062 0.000 0.762 176 E CB 2.307 31.976 29.700 -0.051 0.000 1.180 176 E HN 0.544 nan 8.360 nan 0.000 0.416 177 V N 3.981 123.878 119.914 -0.029 0.000 2.376 177 V HA 0.171 4.291 4.120 -0.000 0.000 0.287 177 V C -0.273 175.822 176.094 0.002 0.000 1.015 177 V CA -0.656 61.637 62.300 -0.013 0.000 0.834 177 V CB 1.316 33.131 31.823 -0.013 0.000 1.001 177 V HN 0.865 nan 8.190 nan 0.000 0.428 178 D N 4.418 124.820 120.400 0.003 0.000 2.723 178 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 178 D C 1.309 177.613 176.300 0.006 0.000 1.138 178 D CA 1.292 55.297 54.000 0.009 0.000 0.676 178 D CB -0.804 40.008 40.800 0.021 0.000 1.069 178 D HN 1.358 nan 8.370 nan 0.000 0.430 179 G N -0.210 108.589 108.800 -0.003 0.000 2.189 179 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 179 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 179 G C 0.367 175.264 174.900 -0.005 0.000 0.975 179 G CA 1.159 46.256 45.100 -0.006 0.000 0.644 179 G HN 0.552 nan 8.290 nan 0.000 0.537 180 K N 1.029 121.429 120.400 0.000 0.000 2.123 180 K HA 0.645 4.965 4.320 -0.000 0.000 0.259 180 K C 0.441 177.032 176.600 -0.015 0.000 0.960 180 K CA -0.194 56.099 56.287 0.009 0.000 0.872 180 K CB 0.781 33.304 32.500 0.038 0.000 1.079 180 K HN 0.000 nan 8.250 nan 0.000 0.440 181 T N 2.477 117.021 114.554 -0.018 0.000 2.799 181 T HA 0.486 4.836 4.350 -0.000 0.000 0.296 181 T C -0.529 174.126 174.700 -0.074 0.000 0.947 181 T CA -0.051 62.003 62.100 -0.077 0.000 1.141 181 T CB 0.561 69.394 68.868 -0.058 0.000 0.891 181 T HN 0.607 nan 8.240 nan 0.000 0.533 182 A N 3.506 126.222 122.820 -0.172 0.000 2.469 182 A HA 0.814 5.134 4.320 -0.000 0.000 0.299 182 A C -1.750 175.692 177.584 -0.236 0.000 1.098 182 A CA -0.839 51.139 52.037 -0.098 0.000 0.737 182 A CB 1.340 20.309 19.000 -0.051 0.000 1.312 182 A HN 0.769 nan 8.150 nan 0.000 0.414 183 Y N -0.062 120.282 120.300 0.073 0.000 2.406 183 Y HA 0.597 5.147 4.550 -0.000 0.000 0.340 183 Y C 0.270 176.211 175.900 0.069 0.000 0.975 183 Y CA -0.424 57.745 58.100 0.115 0.000 1.056 183 Y CB 2.116 40.715 38.460 0.231 0.000 1.210 183 Y HN 0.766 nan 8.280 nan 0.000 0.448 184 R N 3.233 123.865 120.500 0.219 0.000 2.294 184 R HA 0.488 4.828 4.340 -0.000 0.000 0.319 184 R C -1.976 174.477 176.300 0.255 0.000 0.984 184 R CA -0.540 55.637 56.100 0.128 0.000 0.861 184 R CB 0.610 30.942 30.300 0.052 0.000 1.104 184 R HN 0.624 nan 8.270 nan 0.000 0.451 185 F N 4.497 124.461 119.950 0.023 0.000 2.610 185 F HA 0.342 4.868 4.527 -0.000 0.000 0.355 185 F C -1.242 174.654 175.800 0.160 0.000 1.140 185 F CA -1.134 56.938 58.000 0.119 0.000 1.037 185 F CB 1.030 40.161 39.000 0.218 0.000 1.287 185 F HN 0.484 nan 8.300 nan 0.000 0.457 186 D N 6.318 126.615 120.400 -0.172 0.000 2.198 186 D HA 0.404 5.044 4.640 -0.000 0.000 0.245 186 D C -0.067 176.045 176.300 -0.313 0.000 1.079 186 D CA 0.154 54.088 54.000 -0.110 0.000 0.854 186 D CB 2.153 42.996 40.800 0.072 0.000 1.148 186 D HN 0.399 nan 8.370 nan 0.000 0.456 187 I N 2.243 122.734 120.570 -0.132 0.000 2.354 187 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 187 I C 0.478 176.645 176.117 0.083 0.000 0.989 187 I CA -0.588 60.640 61.300 -0.120 0.000 1.188 187 I CB 1.095 39.096 38.000 0.002 0.000 1.342 187 I HN -0.039 nan 8.210 nan 0.000 0.457 188 R N 6.296 126.817 120.500 0.034 0.000 2.275 188 R HA 0.432 4.772 4.340 -0.000 0.000 0.326 188 R C 0.776 177.162 176.300 0.142 0.000 0.973 188 R CA -0.410 55.746 56.100 0.094 0.000 0.854 188 R CB 1.295 31.592 30.300 -0.005 0.000 1.156 188 R HN 0.685 nan 8.270 nan 0.000 0.487 189 I N 0.782 121.481 120.570 0.216 0.000 2.315 189 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 189 I C 1.038 177.287 176.117 0.221 0.000 1.117 189 I CA 1.382 62.854 61.300 0.286 0.000 1.404 189 I CB 0.048 38.114 38.000 0.110 0.000 1.071 189 I HN 0.500 nan 8.210 nan 0.000 0.419 190 Q N -0.232 119.637 119.800 0.115 0.000 2.377 190 Q HA 0.484 4.824 4.340 -0.000 0.000 0.279 190 Q C -0.401 175.615 176.000 0.026 0.000 1.049 190 Q CA 0.087 55.930 55.803 0.067 0.000 0.825 190 Q CB 2.390 31.155 28.738 0.045 0.000 1.401 190 Q HN 0.301 nan 8.270 nan 0.000 0.404 191 G N 2.107 110.911 108.800 0.007 0.000 2.445 191 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.212 191 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.212 191 G C -0.973 173.908 174.900 -0.033 0.000 1.217 191 G CA -0.170 44.919 45.100 -0.018 0.000 1.002 191 G HN 0.696 nan 8.290 nan 0.000 0.574 192 E N 1.392 121.563 120.200 -0.049 0.000 2.299 192 E HA 0.423 4.773 4.350 -0.000 0.000 0.272 192 E C 1.208 177.764 176.600 -0.074 0.000 1.043 192 E CA 0.886 57.251 56.400 -0.058 0.000 0.895 192 E CB -0.141 29.521 29.700 -0.063 0.000 1.011 192 E HN 2.356 nan 8.360 nan 0.000 0.432 193 G N 4.025 112.782 108.800 -0.071 0.000 2.147 193 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 193 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 193 G C 0.092 174.934 174.900 -0.098 0.000 1.005 193 G CA 0.400 45.449 45.100 -0.084 0.000 0.713 193 G HN 0.670 nan 8.290 nan 0.000 0.515 194 E N 0.976 121.124 120.200 -0.088 0.000 2.465 194 E HA 0.279 4.629 4.350 -0.000 0.000 0.260 194 E C 0.663 177.135 176.600 -0.214 0.000 0.980 194 E CA 0.440 56.778 56.400 -0.103 0.000 0.927 194 E CB 0.256 29.923 29.700 -0.055 0.000 0.934 194 E HN 0.252 nan 8.360 nan 0.000 0.459 195 T N 3.306 117.652 114.554 -0.346 0.000 2.901 195 T HA 0.098 4.448 4.350 -0.000 0.000 0.301 195 T C -0.109 174.022 174.700 -0.947 0.000 1.012 195 T CA -0.693 61.055 62.100 -0.587 0.000 1.135 195 T CB 0.952 69.430 68.868 -0.649 0.000 0.936 195 T HN 0.249 nan 8.240 nan 0.000 0.539 196 V N 4.487 123.992 119.914 -0.682 0.000 2.521 196 V HA 0.210 4.330 4.120 -0.000 0.000 0.286 196 V C -0.267 175.260 176.094 -0.946 0.000 1.034 196 V CA 0.075 61.983 62.300 -0.654 0.000 1.045 196 V CB -0.606 30.950 31.823 -0.444 0.000 0.974 196 V HN 0.620 nan 8.190 nan 0.000 0.480 197 F N 4.679 124.419 119.950 -0.351 0.000 2.480 197 F HA 0.702 5.229 4.527 0.000 0.000 0.329 197 F C -0.087 175.547 175.800 -0.278 0.000 1.091 197 F CA -0.960 56.850 58.000 -0.316 0.000 0.972 197 F CB 1.305 40.217 39.000 -0.146 0.000 1.150 197 F HN 0.252 nan 8.300 nan 0.000 0.467 198 F N 0.612 120.748 119.950 0.310 0.000 2.450 198 F HA 0.495 5.022 4.527 -0.000 0.000 0.328 198 F C -0.178 175.656 175.800 0.056 0.000 1.068 198 F CA -1.119 57.010 58.000 0.215 0.000 1.007 198 F CB 1.121 40.322 39.000 0.335 0.000 1.251 198 F HN 0.269 nan 8.300 nan 0.000 0.492 199 D N 0.726 121.273 120.400 0.246 0.000 2.863 199 D HA 0.546 5.186 4.640 -0.000 0.000 0.245 199 D C -1.287 175.017 176.300 0.007 0.000 1.211 199 D CA -0.200 53.762 54.000 -0.063 0.000 0.888 199 D CB 1.092 41.896 40.800 0.006 0.000 1.483 199 D HN 0.280 nan 8.370 nan 0.000 0.533 200 F N 0.000 119.915 119.950 -0.058 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.949 58.000 -0.084 0.000 1.383 200 F CB 0.000 38.918 39.000 -0.137 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574