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 1ykn_1_A 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 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.606 122.177 120.570 0.003 0.000 2.452 2 I HA 0.156 4.325 4.170 -0.000 0.000 0.287 2 I C 0.399 176.517 176.117 0.003 0.000 1.079 2 I CA -0.025 61.277 61.300 0.003 0.000 1.387 2 I CB -0.011 37.991 38.000 0.003 0.000 1.404 2 I HN 0.247 nan 8.210 nan 0.000 0.522 3 E N 6.058 126.260 120.200 0.002 0.000 2.133 3 E HA 0.346 4.696 4.350 -0.000 0.000 0.274 3 E C -0.435 176.167 176.600 0.002 0.000 0.930 3 E CA -0.937 55.465 56.400 0.002 0.000 0.770 3 E CB 2.423 32.124 29.700 0.002 0.000 1.104 3 E HN 0.241 nan 8.360 nan 0.000 0.403 4 L N 2.004 123.229 121.223 0.003 0.000 2.488 4 L HA 0.322 4.662 4.340 -0.000 0.000 0.249 4 L C 0.374 177.246 176.870 0.003 0.000 1.151 4 L CA -0.537 54.304 54.840 0.003 0.000 0.806 4 L CB 0.323 42.385 42.059 0.004 0.000 1.261 4 L HN 0.460 nan 8.230 nan 0.000 0.484 5 L N 1.985 123.209 121.223 0.003 0.000 2.514 5 L HA 0.124 4.464 4.340 -0.000 0.000 0.280 5 L C -1.808 175.063 176.870 0.003 0.000 1.223 5 L CA -1.435 53.407 54.840 0.002 0.000 0.864 5 L CB -0.369 41.691 42.059 0.002 0.000 1.118 5 L HN 0.500 nan 8.230 nan 0.000 0.494 6 P HA 0.114 nan 4.420 nan 0.000 0.274 6 P C -0.605 176.699 177.300 0.005 0.000 1.231 6 P CA -0.551 62.551 63.100 0.003 0.000 0.790 6 P CB 0.573 32.274 31.700 0.002 0.000 0.951 7 E N 0.737 120.942 120.200 0.007 0.000 2.373 7 E HA 0.071 4.421 4.350 -0.000 0.000 0.267 7 E C -0.433 176.174 176.600 0.011 0.000 1.032 7 E CA -0.230 56.177 56.400 0.011 0.000 0.889 7 E CB 0.337 30.047 29.700 0.015 0.000 0.984 7 E HN 0.353 nan 8.360 nan 0.000 0.425 8 T N 6.357 120.919 114.554 0.013 0.000 2.866 8 T HA 0.047 4.397 4.350 -0.000 0.000 0.293 8 T C -2.147 172.563 174.700 0.017 0.000 1.005 8 T CA -0.808 61.299 62.100 0.012 0.000 1.162 8 T CB 0.216 69.091 68.868 0.012 0.000 0.968 8 T HN 0.397 nan 8.240 nan 0.000 0.530 9 P HA 0.189 nan 4.420 nan 0.000 0.269 9 P C -0.217 177.097 177.300 0.024 0.000 1.215 9 P CA -0.387 62.721 63.100 0.013 0.000 0.780 9 P CB 0.514 32.217 31.700 0.006 0.000 0.898 10 S N 1.479 117.196 115.700 0.029 0.000 2.601 10 S HA 0.250 4.720 4.470 -0.000 0.000 0.271 10 S C -0.527 174.093 174.600 0.034 0.000 1.305 10 S CA -0.415 57.816 58.200 0.052 0.000 1.022 10 S CB -0.047 63.189 63.200 0.061 0.000 0.940 10 S HN 0.281 nan 8.310 nan 0.000 0.525 11 Q N 1.137 120.965 119.800 0.046 0.000 2.495 11 Q HA 0.292 4.632 4.340 -0.000 0.000 0.287 11 Q C -0.367 175.663 176.000 0.050 0.000 1.078 11 Q CA -0.701 55.119 55.803 0.030 0.000 0.793 11 Q CB 1.389 30.136 28.738 0.015 0.000 1.459 11 Q HN 0.754 nan 8.270 nan 0.000 0.422 12 T N -0.141 114.431 114.554 0.030 0.000 2.906 12 T HA 0.154 4.504 4.350 -0.000 0.000 0.320 12 T C 1.100 175.822 174.700 0.037 0.000 1.088 12 T CA 0.771 62.893 62.100 0.037 0.000 1.120 12 T CB 0.470 69.340 68.868 0.002 0.000 1.000 12 T HN 0.627 nan 8.240 nan 0.000 0.550 13 A N 3.236 126.093 122.820 0.061 0.000 2.067 13 A HA 0.493 4.813 4.320 -0.000 0.000 0.217 13 A C 1.434 178.984 177.584 -0.057 0.000 1.156 13 A CA 0.977 53.015 52.037 0.001 0.000 0.683 13 A CB -1.318 17.700 19.000 0.030 0.000 0.808 13 A HN 1.966 nan 8.150 nan 0.000 0.455 14 G N -1.287 107.480 108.800 -0.054 0.000 2.795 14 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.664 14 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.664 14 G C -1.376 173.408 174.900 -0.193 0.000 1.381 14 G CA -0.206 44.829 45.100 -0.108 0.000 0.853 14 G HN 0.160 nan 8.290 nan 0.000 0.545 15 P HA 0.004 nan 4.420 nan 0.000 0.226 15 P C 0.344 177.308 177.300 -0.561 0.000 1.153 15 P CA 1.455 64.232 63.100 -0.538 0.000 0.777 15 P CB 0.014 31.235 31.700 -0.799 0.000 0.794 16 Y N -1.350 118.908 120.300 -0.069 0.000 2.736 16 Y HA 0.226 4.776 4.550 -0.000 0.000 0.293 16 Y C 1.790 177.608 175.900 -0.137 0.000 1.062 16 Y CA -0.997 57.059 58.100 -0.074 0.000 1.247 16 Y CB -0.459 37.983 38.460 -0.030 0.000 1.200 16 Y HN -0.258 nan 8.280 nan 0.000 0.552 17 V N -0.315 119.494 119.914 -0.175 0.000 2.913 17 V HA -0.259 3.861 4.120 -0.000 0.000 0.260 17 V C 1.644 177.610 176.094 -0.213 0.000 1.098 17 V CA 2.102 64.250 62.300 -0.254 0.000 1.121 17 V CB -0.296 31.311 31.823 -0.361 0.000 0.714 17 V HN 0.660 nan 8.190 nan 0.000 0.487 18 H N 0.267 119.335 119.070 -0.003 0.000 2.489 18 H HA -0.074 4.482 4.556 -0.000 0.000 0.293 18 H C 2.229 177.537 175.328 -0.034 0.000 1.066 18 H CA 1.693 57.745 56.048 0.006 0.000 1.305 18 H CB -0.143 29.680 29.762 0.103 0.000 1.386 18 H HN 0.661 nan 8.280 nan 0.000 0.551 19 I N -1.617 118.997 120.570 0.074 0.000 2.676 19 I HA 0.035 4.205 4.170 -0.000 0.000 0.259 19 I C 2.093 178.190 176.117 -0.033 0.000 1.194 19 I CA 1.574 62.882 61.300 0.013 0.000 1.473 19 I CB 0.037 38.037 38.000 0.000 0.000 1.096 19 I HN 0.136 nan 8.210 nan 0.000 0.443 20 G N 1.003 109.761 108.800 -0.070 0.000 2.762 20 G HA2 0.264 4.224 3.960 -0.000 0.000 0.209 20 G HA3 0.264 4.224 3.960 -0.000 0.000 0.209 20 G C 1.398 176.224 174.900 -0.124 0.000 1.134 20 G CA -0.017 45.025 45.100 -0.096 0.000 0.781 20 G HN 0.370 nan 8.290 nan 0.000 0.528 21 L N -0.328 120.790 121.223 -0.176 0.000 2.781 21 L HA 0.492 4.831 4.340 -0.000 0.000 0.245 21 L C 0.772 177.668 176.870 0.043 0.000 1.118 21 L CA 0.214 54.926 54.840 -0.213 0.000 0.918 21 L CB 0.940 42.566 42.059 -0.722 0.000 1.246 21 L HN 0.180 nan 8.230 nan 0.000 0.526 22 A N -0.046 122.803 122.820 0.049 0.000 3.158 22 A HA 0.412 4.731 4.320 -0.000 0.000 0.302 22 A C 0.259 177.717 177.584 -0.210 0.000 1.162 22 A CA -0.357 51.646 52.037 -0.057 0.000 0.824 22 A CB 0.299 19.452 19.000 0.256 0.000 1.322 22 A HN 0.019 nan 8.150 nan 0.000 0.510 23 L N 0.599 121.687 121.223 -0.225 0.000 2.012 23 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 23 L C 2.372 179.126 176.870 -0.194 0.000 1.073 23 L CA 2.558 57.297 54.840 -0.168 0.000 0.748 23 L CB -0.595 41.392 42.059 -0.121 0.000 0.891 23 L HN 0.850 nan 8.230 nan 0.000 0.431 24 E N -0.475 119.535 120.200 -0.318 0.000 2.012 24 E HA -0.253 4.096 4.350 -0.000 0.000 0.197 24 E C 2.231 178.692 176.600 -0.231 0.000 1.007 24 E CA 1.273 57.502 56.400 -0.285 0.000 0.816 24 E CB -0.214 29.225 29.700 -0.436 0.000 0.762 24 E HN 0.415 nan 8.360 nan 0.000 0.451 25 A N 0.646 123.260 122.820 -0.342 0.000 2.084 25 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 25 A C 2.155 179.682 177.584 -0.095 0.000 1.161 25 A CA 1.820 53.747 52.037 -0.183 0.000 0.653 25 A CB -0.638 18.250 19.000 -0.187 0.000 0.802 25 A HN 0.389 nan 8.150 nan 0.000 0.457 26 A N -1.446 121.335 122.820 -0.064 0.000 2.251 26 A HA 0.426 4.746 4.320 -0.000 0.000 0.209 26 A C 1.656 179.246 177.584 0.010 0.000 1.187 26 A CA 1.008 53.069 52.037 0.041 0.000 0.823 26 A CB -1.066 17.974 19.000 0.067 0.000 0.846 26 A HN 1.903 nan 8.150 nan 0.000 0.486 27 G N -0.061 108.722 108.800 -0.027 0.000 2.338 27 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.296 27 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.296 27 G C -0.339 174.541 174.900 -0.033 0.000 1.040 27 G CA 0.469 45.553 45.100 -0.026 0.000 1.004 27 G HN 0.493 nan 8.290 nan 0.000 0.509 28 N N -0.191 118.480 118.700 -0.048 0.000 2.312 28 N HA 0.646 5.386 4.740 -0.000 0.000 0.296 28 N C -2.361 173.116 175.510 -0.054 0.000 1.193 28 N CA -1.657 51.365 53.050 -0.047 0.000 0.773 28 N CB 2.056 40.515 38.487 -0.047 0.000 1.435 28 N HN 0.042 nan 8.380 nan 0.000 0.484 29 P HA 0.073 nan 4.420 nan 0.000 0.268 29 P C -0.268 177.001 177.300 -0.052 0.000 1.205 29 P CA -0.019 63.054 63.100 -0.044 0.000 0.771 29 P CB 0.071 31.751 31.700 -0.033 0.000 0.858 30 T N 1.126 115.646 114.554 -0.057 0.000 2.874 30 T HA 0.484 4.834 4.350 -0.000 0.000 0.281 30 T C 0.483 175.165 174.700 -0.031 0.000 0.994 30 T CA -0.799 61.266 62.100 -0.058 0.000 1.015 30 T CB 1.240 70.065 68.868 -0.072 0.000 1.028 30 T HN 0.284 nan 8.240 nan 0.000 0.523 31 R N 0.155 120.643 120.500 -0.020 0.000 2.608 31 R HA 0.364 4.704 4.340 -0.000 0.000 0.255 31 R C 0.832 177.136 176.300 0.008 0.000 1.086 31 R CA -0.902 55.196 56.100 -0.004 0.000 1.125 31 R CB 0.383 30.684 30.300 0.001 0.000 1.193 31 R HN 0.614 nan 8.270 nan 0.000 0.553 32 D N 0.947 121.356 120.400 0.016 0.000 2.104 32 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 32 D C -0.034 176.291 176.300 0.042 0.000 0.994 32 D CA 1.689 55.704 54.000 0.024 0.000 0.830 32 D CB 0.247 41.062 40.800 0.024 0.000 0.959 32 D HN 0.334 nan 8.370 nan 0.000 0.452 33 Q N 0.790 120.623 119.800 0.055 0.000 2.348 33 Q HA 0.282 4.622 4.340 -0.000 0.000 0.265 33 Q C -0.632 175.432 176.000 0.106 0.000 0.998 33 Q CA -0.408 55.448 55.803 0.089 0.000 0.831 33 Q CB 2.030 30.828 28.738 0.099 0.000 1.251 33 Q HN 0.036 nan 8.270 nan 0.000 0.456 34 E N 2.626 122.908 120.200 0.137 0.000 2.238 34 E HA 0.419 4.768 4.350 -0.000 0.000 0.267 34 E C -0.530 176.238 176.600 0.281 0.000 0.887 34 E CA -0.771 55.724 56.400 0.159 0.000 0.769 34 E CB 2.288 32.041 29.700 0.088 0.000 1.187 34 E HN 0.545 nan 8.360 nan 0.000 0.416 35 I N 2.640 123.390 120.570 0.301 0.000 2.322 35 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 35 I C 0.359 176.779 176.117 0.504 0.000 1.060 35 I CA -0.192 61.328 61.300 0.367 0.000 1.309 35 I CB 0.680 38.815 38.000 0.226 0.000 1.415 35 I HN 0.298 nan 8.210 nan 0.000 0.492 36 W N 5.735 127.141 121.300 0.176 0.000 3.846 36 W HA 0.182 4.842 4.660 -0.001 0.000 0.453 36 W C 0.508 177.083 176.519 0.095 0.000 1.244 36 W CA -0.466 56.953 57.345 0.123 0.000 0.870 36 W CB 1.145 30.674 29.460 0.114 0.000 2.310 36 W HN 0.503 nan 8.180 nan 0.000 0.658 37 N N 1.461 119.786 118.700 -0.625 0.000 2.276 37 N HA 0.069 4.809 4.740 -0.000 0.000 0.212 37 N C -0.397 175.068 175.510 -0.075 0.000 1.127 37 N CA 0.035 52.785 53.050 -0.501 0.000 0.834 37 N CB -0.021 37.972 38.487 -0.823 0.000 1.014 37 N HN 0.177 nan 8.380 nan 0.000 0.491 38 R N 0.543 121.057 120.500 0.023 0.000 2.335 38 R HA 0.323 4.663 4.340 -0.000 0.000 0.302 38 R C 0.236 176.561 176.300 0.041 0.000 1.147 38 R CA -0.398 55.755 56.100 0.087 0.000 1.111 38 R CB 0.397 30.743 30.300 0.077 0.000 1.122 38 R HN 0.018 nan 8.270 nan 0.000 0.557 39 L N 1.712 122.937 121.223 0.003 0.000 2.179 39 L HA 0.174 4.514 4.340 -0.000 0.000 0.208 39 L C 0.758 177.559 176.870 -0.114 0.000 1.096 39 L CA 1.165 55.920 54.840 -0.142 0.000 0.779 39 L CB 0.085 42.026 42.059 -0.197 0.000 0.922 39 L HN 0.475 nan 8.230 nan 0.000 0.443 40 A N -0.644 122.229 122.820 0.088 0.000 2.331 40 A HA 0.513 4.833 4.320 -0.000 0.000 0.320 40 A C -0.182 177.519 177.584 0.194 0.000 1.138 40 A CA -0.657 51.498 52.037 0.197 0.000 0.790 40 A CB 0.622 19.725 19.000 0.171 0.000 1.206 40 A HN 0.025 nan 8.150 nan 0.000 0.470 41 K N 2.392 122.900 120.400 0.179 0.000 2.138 41 K HA 0.258 4.577 4.320 -0.000 0.000 0.251 41 K C -1.760 174.984 176.600 0.240 0.000 1.015 41 K CA -1.631 54.748 56.287 0.153 0.000 0.917 41 K CB 0.683 33.242 32.500 0.097 0.000 1.021 41 K HN 0.320 nan 8.250 nan 0.000 0.485 42 P HA -0.221 nan 4.420 nan 0.000 0.218 42 P C 0.168 177.440 177.300 -0.046 0.000 1.146 42 P CA 1.410 64.505 63.100 -0.009 0.000 0.820 42 P CB 0.122 31.801 31.700 -0.035 0.000 0.778 43 D N -1.727 118.705 120.400 0.053 0.000 2.358 43 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 43 D C 0.264 176.635 176.300 0.119 0.000 1.123 43 D CA -0.300 53.731 54.000 0.053 0.000 0.833 43 D CB -0.381 40.438 40.800 0.031 0.000 0.946 43 D HN -0.013 nan 8.370 nan 0.000 0.505 44 A N 2.221 125.180 122.820 0.231 0.000 2.401 44 A HA 0.437 4.757 4.320 -0.000 0.000 0.259 44 A C -2.071 175.608 177.584 0.159 0.000 1.103 44 A CA -1.075 51.069 52.037 0.179 0.000 0.789 44 A CB 0.108 19.218 19.000 0.183 0.000 1.035 44 A HN 0.121 nan 8.150 nan 0.000 0.491 45 P HA 0.454 nan 4.420 nan 0.000 0.271 45 P C 0.349 177.594 177.300 -0.092 0.000 1.218 45 P CA 1.006 64.095 63.100 -0.017 0.000 0.780 45 P CB 0.972 32.634 31.700 -0.064 0.000 0.901 46 G N 1.083 109.848 108.800 -0.057 0.000 2.371 46 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.663 46 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.663 46 G C -1.295 173.588 174.900 -0.028 0.000 1.311 46 G CA -0.804 44.223 45.100 -0.122 0.000 0.985 46 G HN 0.606 nan 8.290 nan 0.000 0.566 47 E N 0.679 120.836 120.200 -0.072 0.000 2.070 47 E HA 0.167 4.516 4.350 -0.000 0.000 0.282 47 E C 0.063 176.666 176.600 0.005 0.000 1.104 47 E CA -0.364 56.032 56.400 -0.005 0.000 0.876 47 E CB -0.059 29.610 29.700 -0.051 0.000 1.055 47 E HN 0.462 nan 8.360 nan 0.000 0.401 48 H N 5.271 124.338 119.070 -0.005 0.000 2.975 48 H HA 0.120 4.676 4.556 -0.000 0.000 0.303 48 H C 0.424 175.786 175.328 0.056 0.000 1.023 48 H CA 0.209 56.279 56.048 0.036 0.000 1.473 48 H CB 0.241 30.035 29.762 0.054 0.000 1.498 48 H HN 0.463 nan 8.280 nan 0.000 0.549 49 I N 1.037 121.685 120.570 0.130 0.000 2.785 49 I HA 0.397 4.567 4.170 -0.000 0.000 0.302 49 I C -1.143 175.050 176.117 0.126 0.000 1.069 49 I CA -1.397 59.997 61.300 0.156 0.000 1.045 49 I CB 2.168 40.310 38.000 0.237 0.000 1.236 49 I HN 0.232 nan 8.210 nan 0.000 0.429 50 L N 5.510 126.785 121.223 0.087 0.000 2.307 50 L HA 0.647 4.987 4.340 -0.000 0.000 0.284 50 L C -1.320 175.574 176.870 0.041 0.000 1.023 50 L CA -0.251 54.561 54.840 -0.047 0.000 0.810 50 L CB 1.403 43.414 42.059 -0.080 0.000 1.231 50 L HN 0.627 nan 8.230 nan 0.000 0.423 51 L N 6.460 127.692 121.223 0.015 0.000 2.329 51 L HA 0.664 5.004 4.340 -0.000 0.000 0.279 51 L C -0.835 175.949 176.870 -0.143 0.000 1.014 51 L CA -0.901 53.992 54.840 0.088 0.000 0.814 51 L CB 1.781 44.003 42.059 0.272 0.000 1.257 51 L HN 0.567 nan 8.230 nan 0.000 0.424 52 L N 0.643 121.651 121.223 -0.358 0.000 2.479 52 L HA 1.075 5.415 4.340 -0.000 0.000 0.255 52 L C -0.633 175.585 176.870 -1.088 0.000 1.026 52 L CA -0.419 53.939 54.840 -0.803 0.000 0.842 52 L CB 1.295 43.100 42.059 -0.424 0.000 1.444 52 L HN 0.657 nan 8.230 nan 0.000 0.409 53 G N 0.563 108.481 108.800 -1.469 0.000 2.368 53 G HA2 0.488 4.448 3.960 -0.000 0.000 0.293 53 G HA3 0.488 4.448 3.960 -0.000 0.000 0.293 53 G C -2.062 172.459 174.900 -0.631 0.000 1.467 53 G CA -0.563 44.040 45.100 -0.828 0.000 0.804 53 G HN 0.805 nan 8.290 nan 0.000 0.535 54 Q N -1.476 118.243 119.800 -0.134 0.000 2.445 54 Q HA 0.770 5.110 4.340 -0.000 0.000 0.281 54 Q C -1.062 174.963 176.000 0.041 0.000 1.101 54 Q CA -1.044 54.714 55.803 -0.076 0.000 0.833 54 Q CB 3.118 31.731 28.738 -0.208 0.000 1.416 54 Q HN 0.427 nan 8.270 nan 0.000 0.451 55 V N 1.118 120.960 119.914 -0.120 0.000 2.588 55 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 55 V C -1.520 174.421 176.094 -0.256 0.000 1.042 55 V CA -0.766 61.518 62.300 -0.026 0.000 0.877 55 V CB 1.189 33.056 31.823 0.073 0.000 0.996 55 V HN 0.620 nan 8.190 nan 0.000 0.425 56 Y N 2.020 122.346 120.300 0.044 0.000 2.485 56 Y HA 0.596 5.146 4.550 -0.000 0.000 0.345 56 Y C 0.211 176.127 175.900 0.026 0.000 0.998 56 Y CA -0.947 57.170 58.100 0.028 0.000 1.059 56 Y CB 1.816 40.277 38.460 0.002 0.000 1.234 56 Y HN 0.844 nan 8.280 nan 0.000 0.461 57 D N -0.406 120.090 120.400 0.159 0.000 2.539 57 D HA 0.247 4.887 4.640 -0.000 0.000 0.276 57 D C 1.347 177.689 176.300 0.070 0.000 1.206 57 D CA -0.508 53.548 54.000 0.094 0.000 1.081 57 D CB 0.268 41.111 40.800 0.072 0.000 1.142 57 D HN 0.638 nan 8.370 nan 0.000 0.595 58 G N -1.247 107.572 108.800 0.032 0.000 2.625 58 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.214 58 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.214 58 G C 0.900 175.773 174.900 -0.044 0.000 1.132 58 G CA 0.151 45.253 45.100 0.003 0.000 0.782 58 G HN 0.410 nan 8.290 nan 0.000 0.538 59 N N -0.043 118.598 118.700 -0.097 0.000 2.236 59 N HA 0.133 4.873 4.740 -0.000 0.000 0.196 59 N C 1.599 176.871 175.510 -0.397 0.000 1.114 59 N CA 0.830 53.737 53.050 -0.238 0.000 0.859 59 N CB 0.752 39.072 38.487 -0.278 0.000 0.982 59 N HN 0.355 nan 8.380 nan 0.000 0.493 60 G N 0.377 109.053 108.800 -0.208 0.000 2.159 60 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.227 60 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.227 60 G C -0.385 174.554 174.900 0.064 0.000 0.986 60 G CA -0.244 44.792 45.100 -0.106 0.000 0.651 60 G HN 0.528 nan 8.290 nan 0.000 0.523 61 H N -0.488 118.687 119.070 0.176 0.000 2.479 61 H HA 0.636 5.191 4.556 -0.000 0.000 0.335 61 H C 0.808 176.160 175.328 0.040 0.000 1.142 61 H CA -1.138 54.983 56.048 0.122 0.000 1.234 61 H CB 1.378 31.178 29.762 0.063 0.000 1.503 61 H HN 0.147 nan 8.280 nan 0.000 0.510 62 L N 2.413 123.674 121.223 0.064 0.000 2.490 62 L HA 0.004 4.344 4.340 -0.000 0.000 0.274 62 L C -0.213 176.582 176.870 -0.124 0.000 1.201 62 L CA -0.269 54.460 54.840 -0.185 0.000 0.869 62 L CB 0.414 42.346 42.059 -0.211 0.000 1.123 62 L HN 0.401 nan 8.230 nan 0.000 0.484 63 V N 5.443 125.267 119.914 -0.151 0.000 2.322 63 V HA 0.167 4.287 4.120 -0.000 0.000 0.258 63 V C 1.128 177.146 176.094 -0.128 0.000 1.074 63 V CA -0.180 62.060 62.300 -0.099 0.000 0.909 63 V CB 0.613 32.412 31.823 -0.039 0.000 1.090 63 V HN 0.710 nan 8.190 nan 0.000 0.486 64 R N 2.132 122.492 120.500 -0.233 0.000 2.310 64 R HA 0.058 4.398 4.340 -0.000 0.000 0.202 64 R C 0.141 176.324 176.300 -0.195 0.000 0.933 64 R CA 0.507 56.402 56.100 -0.342 0.000 1.054 64 R CB 0.195 29.960 30.300 -0.891 0.000 0.985 64 R HN 0.846 nan 8.270 nan 0.000 0.489 65 D N -0.553 119.817 120.400 -0.050 0.000 2.696 65 D HA 0.011 4.651 4.640 -0.000 0.000 0.269 65 D C -0.209 176.178 176.300 0.144 0.000 1.319 65 D CA -0.446 53.624 54.000 0.117 0.000 0.826 65 D CB 0.218 41.043 40.800 0.041 0.000 1.086 65 D HN -0.088 nan 8.370 nan 0.000 0.481 66 S N -0.413 115.412 115.700 0.208 0.000 2.672 66 S HA 0.684 5.154 4.470 -0.000 0.000 0.276 66 S C -0.439 174.422 174.600 0.436 0.000 1.207 66 S CA -0.967 57.374 58.200 0.235 0.000 1.002 66 S CB 1.285 64.565 63.200 0.135 0.000 0.998 66 S HN 0.257 nan 8.310 nan 0.000 0.542 67 F N 0.694 120.768 119.950 0.206 0.000 2.540 67 F HA 0.774 5.301 4.527 -0.000 0.000 0.317 67 F C -1.976 173.926 175.800 0.170 0.000 1.104 67 F CA -1.235 56.910 58.000 0.242 0.000 0.913 67 F CB 1.131 40.258 39.000 0.212 0.000 1.170 67 F HN 0.517 nan 8.300 nan 0.000 0.450 68 L N 4.650 125.424 121.223 -0.749 0.000 2.401 68 L HA 0.523 4.863 4.340 -0.000 0.000 0.266 68 L C -1.129 175.266 176.870 -0.791 0.000 0.991 68 L CA -0.435 54.025 54.840 -0.634 0.000 0.818 68 L CB 2.394 44.064 42.059 -0.648 0.000 1.321 68 L HN 0.601 nan 8.230 nan 0.000 0.413 69 E N 1.941 121.876 120.200 -0.441 0.000 2.210 69 E HA 0.653 5.003 4.350 -0.000 0.000 0.266 69 E C -1.182 175.263 176.600 -0.258 0.000 0.883 69 E CA -0.834 55.322 56.400 -0.408 0.000 0.761 69 E CB 2.841 32.463 29.700 -0.129 0.000 1.156 69 E HN 0.376 nan 8.360 nan 0.000 0.412 70 V N -0.108 119.592 119.914 -0.356 0.000 2.815 70 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 70 V C -0.938 175.257 176.094 0.170 0.000 1.064 70 V CA -0.838 61.405 62.300 -0.095 0.000 0.952 70 V CB 2.078 33.804 31.823 -0.161 0.000 1.020 70 V HN 0.840 nan 8.190 nan 0.000 0.439 71 W N 5.236 126.580 121.300 0.074 0.000 3.042 71 W HA 0.681 5.341 4.660 0.000 0.000 0.337 71 W C -1.603 175.062 176.519 0.242 0.000 1.086 71 W CA -0.533 56.948 57.345 0.227 0.000 1.236 71 W CB 2.112 31.744 29.460 0.286 0.000 1.381 71 W HN 1.013 nan 8.180 nan 0.000 0.472 72 Q N 3.835 123.524 119.800 -0.185 0.000 2.418 72 Q HA 0.747 5.087 4.340 -0.000 0.000 0.282 72 Q C -1.234 174.359 176.000 -0.679 0.000 1.044 72 Q CA -0.973 54.659 55.803 -0.286 0.000 0.813 72 Q CB 2.069 30.727 28.738 -0.133 0.000 1.428 72 Q HN 0.417 nan 8.270 nan 0.000 0.402 73 A N 1.446 123.659 122.820 -1.012 0.000 2.346 73 A HA 0.378 4.697 4.320 -0.000 0.000 0.252 73 A C -0.179 177.095 177.584 -0.516 0.000 1.089 73 A CA 0.128 51.535 52.037 -1.050 0.000 0.797 73 A CB -0.076 18.349 19.000 -0.959 0.000 1.047 73 A HN 0.882 nan 8.150 nan 0.000 0.494 74 D N 0.187 120.279 120.400 -0.514 0.000 2.325 74 D HA 0.340 4.980 4.640 -0.000 0.000 0.262 74 D C 1.120 177.050 176.300 -0.617 0.000 1.263 74 D CA 0.258 53.722 54.000 -0.894 0.000 1.020 74 D CB -0.006 40.324 40.800 -0.783 0.000 1.117 74 D HN 0.455 nan 8.370 nan 0.000 0.545 75 A N -0.773 121.698 122.820 -0.582 0.000 2.067 75 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 75 A C 1.572 178.985 177.584 -0.285 0.000 1.158 75 A CA 0.826 52.629 52.037 -0.390 0.000 0.661 75 A CB -0.685 18.115 19.000 -0.334 0.000 0.801 75 A HN 0.477 nan 8.150 nan 0.000 0.452 76 N N -0.460 118.079 118.700 -0.267 0.000 2.398 76 N HA 0.146 4.886 4.740 -0.000 0.000 0.188 76 N C 0.988 176.389 175.510 -0.183 0.000 1.122 76 N CA 0.949 53.886 53.050 -0.188 0.000 0.866 76 N CB 0.280 38.678 38.487 -0.147 0.000 0.970 76 N HN 0.598 nan 8.380 nan 0.000 0.462 77 G N 0.704 109.356 108.800 -0.246 0.000 2.149 77 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 77 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 77 G C -0.343 174.413 174.900 -0.240 0.000 1.018 77 G CA -0.190 44.768 45.100 -0.237 0.000 0.728 77 G HN 0.377 nan 8.290 nan 0.000 0.508 78 E N -0.837 119.196 120.200 -0.279 0.000 2.222 78 E HA 0.496 4.845 4.350 -0.000 0.000 0.267 78 E C -0.909 175.526 176.600 -0.275 0.000 0.884 78 E CA -0.925 55.361 56.400 -0.189 0.000 0.764 78 E CB 1.465 31.104 29.700 -0.103 0.000 1.169 78 E HN 0.254 nan 8.360 nan 0.000 0.413 79 Y N 1.624 121.871 120.300 -0.089 0.000 2.316 79 Y HA 0.079 4.629 4.550 -0.000 0.000 0.331 79 Y C 0.367 176.247 175.900 -0.033 0.000 1.083 79 Y CA -0.239 57.762 58.100 -0.165 0.000 1.206 79 Y CB 0.961 39.343 38.460 -0.129 0.000 1.195 79 Y HN 0.201 nan 8.280 nan 0.000 0.497 80 Q N 3.839 123.681 119.800 0.069 0.000 2.425 80 Q HA 0.100 4.439 4.340 -0.000 0.000 0.254 80 Q C 0.091 176.269 176.000 0.297 0.000 1.032 80 Q CA -0.355 55.549 55.803 0.168 0.000 0.798 80 Q CB 1.046 29.891 28.738 0.178 0.000 1.210 80 Q HN 0.820 nan 8.270 nan 0.000 0.491 81 D N 0.271 120.889 120.400 0.363 0.000 2.323 81 D HA -0.043 4.597 4.640 -0.000 0.000 0.209 81 D C 0.289 176.752 176.300 0.272 0.000 0.973 81 D CA 0.055 54.314 54.000 0.432 0.000 0.874 81 D CB 0.223 41.237 40.800 0.357 0.000 0.930 81 D HN 0.290 nan 8.370 nan 0.000 0.521 82 A N 0.753 123.693 122.820 0.200 0.000 2.797 82 A HA 0.179 4.499 4.320 -0.000 0.000 0.296 82 A C -0.627 177.060 177.584 0.171 0.000 1.580 82 A CA -0.513 51.614 52.037 0.150 0.000 1.277 82 A CB -1.329 17.732 19.000 0.102 0.000 1.101 82 A HN 0.282 nan 8.150 nan 0.000 0.562 83 Y N 2.882 123.231 120.300 0.082 0.000 2.497 83 Y HA 0.317 4.867 4.550 -0.000 0.000 0.334 83 Y C 0.295 176.234 175.900 0.064 0.000 1.199 83 Y CA 0.885 59.035 58.100 0.083 0.000 1.425 83 Y CB 0.453 38.956 38.460 0.073 0.000 1.291 83 Y HN 0.698 nan 8.280 nan 0.000 0.562 84 N N 5.112 123.574 118.700 -0.396 0.000 2.666 84 N HA 0.081 4.821 4.740 -0.000 0.000 0.260 84 N C -0.517 174.820 175.510 -0.288 0.000 1.077 84 N CA -0.492 52.451 53.050 -0.178 0.000 1.026 84 N CB 0.897 39.347 38.487 -0.061 0.000 1.653 84 N HN 0.809 nan 8.380 nan 0.000 0.533 85 L N 1.791 122.933 121.223 -0.135 0.000 2.456 85 L HA 0.028 4.367 4.340 -0.000 0.000 0.224 85 L C 1.490 178.325 176.870 -0.058 0.000 1.148 85 L CA 0.897 55.680 54.840 -0.095 0.000 0.825 85 L CB 0.034 42.103 42.059 0.017 0.000 0.937 85 L HN 0.607 nan 8.230 nan 0.000 0.450 86 E N -0.364 119.809 120.200 -0.046 0.000 2.299 86 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 86 E C 0.347 176.935 176.600 -0.020 0.000 0.998 86 E CA -0.149 56.239 56.400 -0.019 0.000 0.851 86 E CB 0.250 29.947 29.700 -0.005 0.000 0.795 86 E HN 0.422 nan 8.360 nan 0.000 0.492 87 N N 0.277 118.948 118.700 -0.047 0.000 2.441 87 N HA -0.020 4.720 4.740 -0.000 0.000 0.251 87 N C 0.416 175.926 175.510 0.001 0.000 1.242 87 N CA 0.284 53.320 53.050 -0.023 0.000 0.898 87 N CB 1.053 39.504 38.487 -0.058 0.000 1.100 87 N HN 0.046 nan 8.380 nan 0.000 0.443 88 A N 1.336 124.188 122.820 0.053 0.000 2.016 88 A HA 0.025 4.344 4.320 -0.000 0.000 0.217 88 A C 0.327 178.002 177.584 0.153 0.000 1.162 88 A CA 0.826 52.917 52.037 0.091 0.000 0.662 88 A CB -0.143 18.919 19.000 0.103 0.000 0.812 88 A HN 0.572 nan 8.150 nan 0.000 0.450 89 F N 0.441 120.370 119.950 -0.034 0.000 2.539 89 F HA 0.504 5.031 4.527 -0.000 0.000 0.318 89 F C -1.232 174.538 175.800 -0.050 0.000 1.135 89 F CA -1.312 56.660 58.000 -0.047 0.000 0.915 89 F CB 1.343 40.302 39.000 -0.068 0.000 1.176 89 F HN -0.054 nan 8.300 nan 0.000 0.440 90 N N 3.244 121.420 118.700 -0.874 0.000 2.361 90 N HA 0.217 4.957 4.740 -0.000 0.000 0.302 90 N C 0.002 174.932 175.510 -0.967 0.000 1.074 90 N CA -0.376 52.290 53.050 -0.640 0.000 0.850 90 N CB 2.136 40.402 38.487 -0.368 0.000 1.228 90 N HN 0.583 nan 8.380 nan 0.000 0.491 91 S N 0.500 115.999 115.700 -0.334 0.000 2.527 91 S HA 0.115 4.585 4.470 -0.000 0.000 0.222 91 S C 0.038 174.736 174.600 0.163 0.000 0.985 91 S CA 0.243 58.297 58.200 -0.242 0.000 0.921 91 S CB -0.075 62.880 63.200 -0.409 0.000 0.772 91 S HN 0.507 nan 8.310 nan 0.000 0.529 92 F N 0.658 120.764 119.950 0.260 0.000 2.508 92 F HA 0.699 5.226 4.527 -0.000 0.000 0.325 92 F C 0.225 176.148 175.800 0.205 0.000 1.090 92 F CA -0.382 57.840 58.000 0.372 0.000 0.945 92 F CB 1.379 40.646 39.000 0.445 0.000 1.156 92 F HN 0.009 nan 8.300 nan 0.000 0.463 93 G N 4.458 112.898 108.800 -0.599 0.000 2.721 93 G HA2 0.689 4.649 3.960 -0.000 0.000 0.296 93 G HA3 0.689 4.649 3.960 -0.000 0.000 0.296 93 G C -1.906 172.519 174.900 -0.791 0.000 1.383 93 G CA -1.129 43.683 45.100 -0.481 0.000 0.788 93 G HN 0.622 nan 8.290 nan 0.000 0.500 94 R N -0.813 119.375 120.500 -0.521 0.000 2.740 94 R HA 0.820 5.160 4.340 -0.000 0.000 0.273 94 R C -1.206 174.629 176.300 -0.775 0.000 0.998 94 R CA -0.698 55.083 56.100 -0.530 0.000 0.900 94 R CB 1.926 32.198 30.300 -0.048 0.000 1.223 94 R HN 0.747 nan 8.270 nan 0.000 0.466 95 T N -0.760 113.350 114.554 -0.739 0.000 2.711 95 T HA 0.791 5.141 4.350 -0.000 0.000 0.302 95 T C -1.876 172.699 174.700 -0.208 0.000 1.373 95 T CA -0.211 61.420 62.100 -0.783 0.000 1.000 95 T CB 1.981 70.586 68.868 -0.438 0.000 1.483 95 T HN 0.788 nan 8.240 nan 0.000 0.499 96 A N 1.064 123.948 122.820 0.107 0.000 2.605 96 A HA 0.768 5.088 4.320 -0.000 0.000 0.294 96 A C -0.283 177.464 177.584 0.272 0.000 1.062 96 A CA -0.284 51.922 52.037 0.282 0.000 0.682 96 A CB 1.144 20.332 19.000 0.313 0.000 1.278 96 A HN 1.316 nan 8.150 nan 0.000 0.410 97 T N -0.687 114.028 114.554 0.269 0.000 2.929 97 T HA 0.832 5.182 4.350 -0.000 0.000 0.284 97 T C 0.192 174.989 174.700 0.161 0.000 1.014 97 T CA 0.202 62.427 62.100 0.208 0.000 1.051 97 T CB 1.439 70.413 68.868 0.175 0.000 1.028 97 T HN 1.954 nan 8.240 nan 0.000 0.485 98 T N -0.859 113.751 114.554 0.095 0.000 2.778 98 T HA 0.537 4.886 4.350 -0.000 0.000 0.293 98 T C 0.398 175.122 174.700 0.040 0.000 1.144 98 T CA -0.932 61.237 62.100 0.116 0.000 1.010 98 T CB 0.709 69.644 68.868 0.111 0.000 1.325 98 T HN 0.312 nan 8.240 nan 0.000 0.515 99 F N 1.237 121.253 119.950 0.111 0.000 2.095 99 F HA -0.048 4.479 4.527 -0.001 0.000 0.298 99 F C 2.411 178.248 175.800 0.062 0.000 1.104 99 F CA 1.990 60.038 58.000 0.081 0.000 1.232 99 F CB -0.288 38.759 39.000 0.078 0.000 0.987 99 F HN 0.599 nan 8.300 nan 0.000 0.475 100 D N -0.138 120.402 120.400 0.233 0.000 2.117 100 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 100 D C 0.922 177.279 176.300 0.096 0.000 0.982 100 D CA 1.359 55.445 54.000 0.143 0.000 0.828 100 D CB -0.309 40.563 40.800 0.120 0.000 0.967 100 D HN 0.180 nan 8.370 nan 0.000 0.464 101 A N 0.488 123.361 122.820 0.088 0.000 2.536 101 A HA 0.533 4.852 4.320 -0.000 0.000 0.329 101 A C 1.241 178.853 177.584 0.047 0.000 1.321 101 A CA -0.291 51.787 52.037 0.070 0.000 0.804 101 A CB 0.933 19.994 19.000 0.101 0.000 1.126 101 A HN 0.099 nan 8.150 nan 0.000 0.480 102 G N 0.657 109.459 108.800 0.003 0.000 2.559 102 G HA2 0.008 3.968 3.960 -0.000 0.000 0.216 102 G HA3 0.008 3.968 3.960 -0.000 0.000 0.216 102 G C 0.500 175.378 174.900 -0.037 0.000 1.126 102 G CA 0.614 45.687 45.100 -0.045 0.000 0.778 102 G HN 0.651 nan 8.290 nan 0.000 0.543 103 E N -0.009 120.179 120.200 -0.020 0.000 2.195 103 E HA 0.430 4.780 4.350 -0.000 0.000 0.271 103 E C -0.281 176.315 176.600 -0.006 0.000 0.923 103 E CA -1.244 55.106 56.400 -0.085 0.000 0.790 103 E CB 1.238 30.864 29.700 -0.123 0.000 1.155 103 E HN 0.340 nan 8.360 nan 0.000 0.402 104 W N 2.024 123.328 121.300 0.006 0.000 2.576 104 W HA 0.668 5.328 4.660 -0.000 0.000 0.360 104 W C -0.871 175.640 176.519 -0.013 0.000 1.109 104 W CA -0.885 56.459 57.345 -0.001 0.000 1.237 104 W CB 0.567 30.014 29.460 -0.021 0.000 1.369 104 W HN 0.519 nan 8.180 nan 0.000 0.609 105 T N -0.428 114.283 114.554 0.261 0.000 2.900 105 T HA 0.679 5.029 4.350 -0.000 0.000 0.303 105 T C -1.764 173.034 174.700 0.164 0.000 1.142 105 T CA -0.787 61.373 62.100 0.100 0.000 1.007 105 T CB 2.256 71.127 68.868 0.005 0.000 1.156 105 T HN 0.445 nan 8.240 nan 0.000 0.490 106 L N 1.537 122.793 121.223 0.055 0.000 2.455 106 L HA 0.514 4.854 4.340 -0.000 0.000 0.264 106 L C -1.227 175.551 176.870 -0.153 0.000 0.968 106 L CA -0.457 54.395 54.840 0.020 0.000 0.827 106 L CB 2.052 44.195 42.059 0.140 0.000 1.317 106 L HN 0.852 nan 8.230 nan 0.000 0.407 107 H N 2.761 121.862 119.070 0.052 0.000 2.504 107 H HA 0.632 5.188 4.556 -0.000 0.000 0.322 107 H C -0.547 174.824 175.328 0.072 0.000 1.055 107 H CA -0.193 55.903 56.048 0.081 0.000 1.231 107 H CB 2.093 31.907 29.762 0.086 0.000 1.417 107 H HN 0.654 nan 8.280 nan 0.000 0.472 108 T N 1.545 116.186 114.554 0.146 0.000 2.627 108 T HA 0.428 4.778 4.350 -0.000 0.000 0.294 108 T C -1.248 173.450 174.700 -0.003 0.000 1.230 108 T CA -0.340 61.831 62.100 0.119 0.000 1.084 108 T CB 0.911 69.853 68.868 0.124 0.000 1.693 108 T HN 0.384 nan 8.240 nan 0.000 0.465 109 V N 0.469 120.368 119.914 -0.026 0.000 2.823 109 V HA 0.726 4.846 4.120 -0.000 0.000 0.312 109 V C -0.272 175.720 176.094 -0.170 0.000 1.072 109 V CA -1.109 61.069 62.300 -0.203 0.000 0.937 109 V CB 1.555 33.141 31.823 -0.396 0.000 1.013 109 V HN 0.983 nan 8.190 nan 0.000 0.430 110 K N 4.941 125.203 120.400 -0.230 0.000 2.436 110 K HA 0.273 4.593 4.320 -0.000 0.000 0.282 110 K C -2.169 174.236 176.600 -0.324 0.000 1.044 110 K CA -1.107 54.969 56.287 -0.351 0.000 1.028 110 K CB 0.639 32.846 32.500 -0.488 0.000 0.919 110 K HN 0.700 nan 8.250 nan 0.000 0.474 111 P HA 0.063 nan 4.420 nan 0.000 0.272 111 P C -0.134 176.996 177.300 -0.284 0.000 1.230 111 P CA -0.351 62.566 63.100 -0.304 0.000 0.788 111 P CB 0.848 32.373 31.700 -0.292 0.000 0.949 112 G N 0.413 109.039 108.800 -0.289 0.000 2.557 112 G HA2 0.372 4.332 3.960 -0.000 0.000 0.292 112 G HA3 0.372 4.332 3.960 -0.000 0.000 0.292 112 G C -0.561 174.237 174.900 -0.169 0.000 1.237 112 G CA -0.622 44.349 45.100 -0.214 0.000 0.978 112 G HN 0.361 nan 8.290 nan 0.000 0.498 113 V N 0.320 120.173 119.914 -0.101 0.000 2.555 113 V HA 0.338 4.457 4.120 -0.000 0.000 0.286 113 V C 0.593 176.667 176.094 -0.032 0.000 1.044 113 V CA -0.256 62.019 62.300 -0.041 0.000 1.026 113 V CB 0.831 32.646 31.823 -0.012 0.000 0.981 113 V HN 0.654 nan 8.190 nan 0.000 0.480 114 V N 3.000 122.927 119.914 0.021 0.000 2.715 114 V HA 0.696 4.816 4.120 -0.000 0.000 0.310 114 V C -0.148 175.996 176.094 0.084 0.000 1.054 114 V CA -1.124 61.211 62.300 0.058 0.000 0.928 114 V CB 1.959 33.858 31.823 0.126 0.000 1.007 114 V HN 0.695 nan 8.190 nan 0.000 0.437 115 N N 2.962 121.698 118.700 0.061 0.000 2.463 115 N HA 0.337 5.076 4.740 -0.000 0.000 0.270 115 N C -0.099 175.437 175.510 0.043 0.000 1.205 115 N CA -0.326 52.752 53.050 0.046 0.000 0.974 115 N CB 0.905 39.410 38.487 0.029 0.000 1.197 115 N HN 1.042 nan 8.380 nan 0.000 0.504 116 N N -0.715 117.996 118.700 0.019 0.000 2.418 116 N HA 0.220 4.960 4.740 -0.000 0.000 0.283 116 N C 0.506 176.015 175.510 -0.003 0.000 1.267 116 N CA -0.346 52.702 53.050 -0.003 0.000 0.975 116 N CB -0.047 38.425 38.487 -0.024 0.000 1.167 116 N HN 0.409 nan 8.380 nan 0.000 0.581 117 A N -0.956 121.855 122.820 -0.015 0.000 2.067 117 A HA 0.157 4.477 4.320 -0.000 0.000 0.219 117 A C 1.790 179.371 177.584 -0.004 0.000 1.158 117 A CA 1.538 53.569 52.037 -0.010 0.000 0.661 117 A CB -1.089 17.900 19.000 -0.018 0.000 0.801 117 A HN 0.855 nan 8.150 nan 0.000 0.452 118 A N -1.678 121.139 122.820 -0.005 0.000 2.307 118 A HA 0.446 4.766 4.320 -0.000 0.000 0.218 118 A C 1.601 179.186 177.584 0.001 0.000 1.228 118 A CA 0.962 52.998 52.037 -0.002 0.000 0.857 118 A CB -0.906 18.092 19.000 -0.004 0.000 0.897 118 A HN 1.778 nan 8.150 nan 0.000 0.495 119 G N -1.299 107.503 108.800 0.004 0.000 2.143 119 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 119 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 119 G C 0.073 174.977 174.900 0.008 0.000 0.991 119 G CA 0.209 45.313 45.100 0.007 0.000 0.689 119 G HN 0.802 nan 8.290 nan 0.000 0.522 120 V N 2.376 122.294 119.914 0.008 0.000 2.383 120 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 120 V C -1.460 174.644 176.094 0.018 0.000 1.036 120 V CA -1.680 60.626 62.300 0.009 0.000 0.889 120 V CB 1.555 33.380 31.823 0.004 0.000 0.985 120 V HN 0.184 nan 8.190 nan 0.000 0.459 121 P HA 0.158 nan 4.420 nan 0.000 0.268 121 P C -0.461 176.872 177.300 0.054 0.000 1.204 121 P CA 0.086 63.209 63.100 0.037 0.000 0.768 121 P CB 0.513 32.231 31.700 0.030 0.000 0.842 122 M N 1.911 121.563 119.600 0.087 0.000 2.409 122 M HA 0.495 4.975 4.480 -0.000 0.000 0.329 122 M C 0.717 177.141 176.300 0.206 0.000 1.180 122 M CA -0.765 54.613 55.300 0.130 0.000 1.053 122 M CB 1.612 34.294 32.600 0.137 0.000 1.586 122 M HN 0.345 nan 8.290 nan 0.000 0.461 123 A N 2.885 125.886 122.820 0.301 0.000 2.346 123 A HA 0.479 4.799 4.320 -0.000 0.000 0.252 123 A C -2.422 175.394 177.584 0.386 0.000 1.089 123 A CA -1.274 50.963 52.037 0.333 0.000 0.797 123 A CB -0.723 18.506 19.000 0.381 0.000 1.047 123 A HN 0.439 nan 8.150 nan 0.000 0.494 124 P HA 0.125 nan 4.420 nan 0.000 0.261 124 P C -0.715 176.664 177.300 0.130 0.000 1.183 124 P CA 1.051 64.231 63.100 0.135 0.000 0.761 124 P CB 0.135 31.886 31.700 0.085 0.000 0.785 125 H N 2.078 121.049 119.070 -0.164 0.000 3.016 125 H HA 0.556 5.111 4.556 -0.000 0.000 0.362 125 H C -1.095 174.064 175.328 -0.281 0.000 1.233 125 H CA -1.143 54.605 56.048 -0.500 0.000 1.124 125 H CB 0.946 30.124 29.762 -0.973 0.000 1.850 125 H HN 0.155 nan 8.280 nan 0.000 0.549 126 I N 1.993 122.371 120.570 -0.320 0.000 2.404 126 I HA 0.157 4.327 4.170 -0.000 0.000 0.293 126 I C -0.249 175.845 176.117 -0.039 0.000 0.992 126 I CA -0.788 60.403 61.300 -0.183 0.000 1.149 126 I CB 1.403 39.289 38.000 -0.191 0.000 1.315 126 I HN 0.384 nan 8.210 nan 0.000 0.446 127 N N 7.488 126.260 118.700 0.119 0.000 2.472 127 N HA 0.514 5.254 4.740 -0.000 0.000 0.277 127 N C -0.753 174.872 175.510 0.192 0.000 1.081 127 N CA -0.118 53.066 53.050 0.223 0.000 0.973 127 N CB 2.045 40.738 38.487 0.342 0.000 1.105 127 N HN 0.414 nan 8.380 nan 0.000 0.470 128 I N 0.715 121.406 120.570 0.201 0.000 2.569 128 I HA 0.233 4.402 4.170 -0.000 0.000 0.296 128 I C -0.185 176.054 176.117 0.204 0.000 1.028 128 I CA -0.552 60.821 61.300 0.122 0.000 1.082 128 I CB 1.934 39.965 38.000 0.052 0.000 1.264 128 I HN 0.227 nan 8.210 nan 0.000 0.429 129 S N 5.673 121.423 115.700 0.083 0.000 2.605 129 S HA 0.567 5.037 4.470 -0.000 0.000 0.308 129 S C -0.929 173.540 174.600 -0.219 0.000 1.113 129 S CA -0.433 57.733 58.200 -0.057 0.000 1.049 129 S CB 1.630 64.853 63.200 0.039 0.000 1.001 129 S HN 0.382 nan 8.310 nan 0.000 0.480 130 L N 4.324 125.336 121.223 -0.351 0.000 2.307 130 L HA 0.790 5.130 4.340 -0.000 0.000 0.284 130 L C -1.766 174.805 176.870 -0.498 0.000 1.023 130 L CA -0.132 54.537 54.840 -0.284 0.000 0.810 130 L CB 0.335 42.306 42.059 -0.148 0.000 1.231 130 L HN 0.523 nan 8.230 nan 0.000 0.423 131 F N 4.063 124.036 119.950 0.038 0.000 2.577 131 F HA 0.942 5.469 4.527 -0.001 0.000 0.318 131 F C 0.221 176.068 175.800 0.078 0.000 1.065 131 F CA -0.093 57.966 58.000 0.099 0.000 0.929 131 F CB 2.095 41.243 39.000 0.248 0.000 1.237 131 F HN 0.764 nan 8.300 nan 0.000 0.468 132 A N 1.488 124.430 122.820 0.203 0.000 2.522 132 A HA 0.537 4.856 4.320 -0.000 0.000 0.294 132 A C -1.113 176.487 177.584 0.026 0.000 1.001 132 A CA -1.219 50.872 52.037 0.090 0.000 0.642 132 A CB 0.998 20.029 19.000 0.052 0.000 1.326 132 A HN 0.911 nan 8.150 nan 0.000 0.435 133 R N 0.465 120.952 120.500 -0.022 0.000 2.640 133 R HA 0.412 4.752 4.340 -0.000 0.000 0.270 133 R C 0.952 177.235 176.300 -0.027 0.000 1.024 133 R CA 1.182 57.257 56.100 -0.042 0.000 1.085 133 R CB 0.145 30.398 30.300 -0.078 0.000 0.963 133 R HN 2.618 nan 8.270 nan 0.000 0.426 134 G N 2.678 111.461 108.800 -0.029 0.000 2.225 134 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 134 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 134 G C 0.127 175.002 174.900 -0.041 0.000 0.988 134 G CA 0.201 45.283 45.100 -0.029 0.000 0.625 134 G HN 0.591 nan 8.290 nan 0.000 0.527 135 I N 1.903 122.448 120.570 -0.040 0.000 2.359 135 I HA 0.260 4.429 4.170 -0.000 0.000 0.284 135 I C 0.830 176.917 176.117 -0.049 0.000 1.018 135 I CA -0.864 60.391 61.300 -0.075 0.000 1.173 135 I CB 1.210 39.153 38.000 -0.095 0.000 1.326 135 I HN -0.034 nan 8.210 nan 0.000 0.462 136 N N 5.639 124.301 118.700 -0.064 0.000 2.270 136 N HA 0.091 4.831 4.740 -0.000 0.000 0.181 136 N C 0.240 175.728 175.510 -0.037 0.000 1.016 136 N CA 1.109 54.135 53.050 -0.039 0.000 0.870 136 N CB 0.891 39.351 38.487 -0.045 0.000 0.979 136 N HN 0.511 nan 8.380 nan 0.000 0.431 137 I N 1.560 122.068 120.570 -0.104 0.000 2.571 137 I HA 0.081 4.251 4.170 -0.000 0.000 0.289 137 I C -0.202 175.720 176.117 -0.325 0.000 1.115 137 I CA -0.847 60.367 61.300 -0.143 0.000 1.045 137 I CB 1.383 39.272 38.000 -0.186 0.000 1.238 137 I HN 0.106 nan 8.210 nan 0.000 0.424 138 H N 6.515 125.390 119.070 -0.324 0.000 2.935 138 H HA 0.176 4.732 4.556 -0.000 0.000 0.376 138 H C -1.393 173.544 175.328 -0.651 0.000 1.307 138 H CA -0.069 55.588 56.048 -0.651 0.000 1.442 138 H CB 0.457 29.426 29.762 -1.322 0.000 1.427 138 H HN 0.513 nan 8.280 nan 0.000 0.615 139 L N 1.567 122.393 121.223 -0.663 0.000 2.346 139 L HA 0.285 4.625 4.340 -0.000 0.000 0.276 139 L C 0.061 176.755 176.870 -0.293 0.000 1.006 139 L CA -0.692 53.800 54.840 -0.580 0.000 0.817 139 L CB 1.601 43.129 42.059 -0.886 0.000 1.272 139 L HN 0.582 nan 8.230 nan 0.000 0.421 140 H N 1.037 120.157 119.070 0.085 0.000 2.469 140 H HA 0.553 5.109 4.556 -0.001 0.000 0.342 140 H C -0.655 174.978 175.328 0.509 0.000 1.115 140 H CA -0.218 56.008 56.048 0.296 0.000 1.204 140 H CB 2.434 32.376 29.762 0.301 0.000 1.492 140 H HN 0.491 nan 8.280 nan 0.000 0.499 141 T N 1.924 116.852 114.554 0.624 0.000 2.762 141 T HA 0.493 4.843 4.350 -0.000 0.000 0.301 141 T C -0.983 174.009 174.700 0.487 0.000 1.299 141 T CA -0.746 61.678 62.100 0.539 0.000 1.005 141 T CB 1.836 70.909 68.868 0.341 0.000 1.377 141 T HN 0.592 nan 8.240 nan 0.000 0.504 142 R N 1.152 121.926 120.500 0.456 0.000 2.686 142 R HA 0.635 4.975 4.340 -0.000 0.000 0.286 142 R C -1.238 175.027 176.300 -0.057 0.000 0.969 142 R CA -0.827 55.391 56.100 0.196 0.000 0.898 142 R CB 2.079 32.503 30.300 0.207 0.000 1.183 142 R HN 0.530 nan 8.270 nan 0.000 0.456 143 L N 3.144 124.097 121.223 -0.450 0.000 2.272 143 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 143 L C -1.449 174.950 176.870 -0.785 0.000 1.032 143 L CA -0.377 53.897 54.840 -0.943 0.000 0.810 143 L CB 0.511 41.925 42.059 -1.075 0.000 1.205 143 L HN 0.562 nan 8.230 nan 0.000 0.422 144 Y N 3.572 123.532 120.300 -0.567 0.000 2.650 144 Y HA 0.580 5.130 4.550 -0.000 0.000 0.331 144 Y C -0.804 174.750 175.900 -0.576 0.000 1.082 144 Y CA -0.369 57.482 58.100 -0.415 0.000 1.171 144 Y CB 1.872 40.278 38.460 -0.091 0.000 1.326 144 Y HN 0.361 nan 8.280 nan 0.000 0.513 145 F N 0.647 120.643 119.950 0.076 0.000 2.507 145 F HA 0.204 4.731 4.527 -0.000 0.000 0.325 145 F C 0.772 176.626 175.800 0.091 0.000 1.116 145 F CA -1.059 56.913 58.000 -0.046 0.000 0.930 145 F CB 1.379 40.227 39.000 -0.254 0.000 1.146 145 F HN 0.577 nan 8.300 nan 0.000 0.447 146 D N 0.337 120.947 120.400 0.350 0.000 2.310 146 D HA -0.182 4.457 4.640 -0.000 0.000 0.212 146 D C 0.815 177.251 176.300 0.227 0.000 0.965 146 D CA 1.043 55.196 54.000 0.255 0.000 0.879 146 D CB -0.391 40.535 40.800 0.210 0.000 0.921 146 D HN 0.592 nan 8.370 nan 0.000 0.510 147 D N -0.066 120.502 120.400 0.280 0.000 2.319 147 D HA -0.045 4.595 4.640 -0.000 0.000 0.230 147 D C 0.420 176.796 176.300 0.128 0.000 1.094 147 D CA 0.041 54.148 54.000 0.180 0.000 0.856 147 D CB -0.222 40.687 40.800 0.182 0.000 0.915 147 D HN 0.144 nan 8.370 nan 0.000 0.517 148 E N 0.203 120.495 120.200 0.154 0.000 2.815 148 E HA 0.321 4.671 4.350 -0.000 0.000 0.211 148 E C 1.096 177.758 176.600 0.104 0.000 1.004 148 E CA -0.284 56.189 56.400 0.121 0.000 1.173 148 E CB 0.934 30.732 29.700 0.164 0.000 1.163 148 E HN 0.291 nan 8.360 nan 0.000 0.449 149 A N 0.870 123.740 122.820 0.084 0.000 1.892 149 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 149 A C 2.068 179.673 177.584 0.035 0.000 1.188 149 A CA 1.504 53.574 52.037 0.055 0.000 0.631 149 A CB -0.243 18.785 19.000 0.047 0.000 0.822 149 A HN 0.259 nan 8.150 nan 0.000 0.447 150 Q N -0.916 118.903 119.800 0.033 0.000 2.224 150 Q HA -0.000 4.340 4.340 -0.000 0.000 0.203 150 Q C 2.282 178.296 176.000 0.023 0.000 0.970 150 Q CA 1.156 56.972 55.803 0.022 0.000 0.865 150 Q CB -0.307 28.442 28.738 0.018 0.000 0.922 150 Q HN 0.711 nan 8.270 nan 0.000 0.445 151 A N 1.234 124.077 122.820 0.038 0.000 1.903 151 A HA -0.120 4.200 4.320 -0.000 0.000 0.213 151 A C 1.695 179.303 177.584 0.040 0.000 1.185 151 A CA 0.889 52.954 52.037 0.047 0.000 0.628 151 A CB -0.253 18.788 19.000 0.069 0.000 0.830 151 A HN 0.238 nan 8.150 nan 0.000 0.446 152 N N 1.206 119.928 118.700 0.036 0.000 2.137 152 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 152 N C 1.734 177.202 175.510 -0.070 0.000 1.017 152 N CA 1.622 54.647 53.050 -0.042 0.000 0.859 152 N CB -0.585 37.871 38.487 -0.051 0.000 1.002 152 N HN 0.487 nan 8.380 nan 0.000 0.428 153 A N 0.850 123.652 122.820 -0.030 0.000 1.972 153 A HA -0.104 4.215 4.320 -0.000 0.000 0.219 153 A C 1.877 179.443 177.584 -0.029 0.000 1.169 153 A CA 1.321 53.340 52.037 -0.030 0.000 0.635 153 A CB -0.136 18.857 19.000 -0.013 0.000 0.810 153 A HN 0.281 nan 8.150 nan 0.000 0.446 154 K N -1.523 118.866 120.400 -0.018 0.000 2.358 154 K HA 0.130 4.449 4.320 -0.000 0.000 0.197 154 K C 0.202 176.795 176.600 -0.010 0.000 1.025 154 K CA -0.208 56.072 56.287 -0.010 0.000 1.104 154 K CB -0.027 32.475 32.500 0.003 0.000 0.855 154 K HN 0.410 nan 8.250 nan 0.000 0.531 155 C N 4.199 123.486 119.300 -0.022 0.000 2.633 155 C HA 0.076 4.536 4.460 -0.000 0.000 0.415 155 C C -0.842 174.133 174.990 -0.025 0.000 1.393 155 C CA -1.594 57.419 59.018 -0.009 0.000 1.700 155 C CB 0.383 28.100 27.740 -0.039 0.000 2.541 155 C HN 0.332 nan 8.230 nan 0.000 0.603 156 P HA -0.053 nan 4.420 nan 0.000 0.229 156 P C 1.383 178.664 177.300 -0.032 0.000 1.160 156 P CA 1.092 64.180 63.100 -0.020 0.000 0.777 156 P CB 0.146 31.835 31.700 -0.018 0.000 0.814 157 V N 0.088 119.976 119.914 -0.042 0.000 2.331 157 V HA -0.134 3.986 4.120 -0.000 0.000 0.242 157 V C 2.539 178.627 176.094 -0.010 0.000 1.034 157 V CA 1.086 63.349 62.300 -0.061 0.000 1.027 157 V CB -1.138 30.597 31.823 -0.145 0.000 0.667 157 V HN -0.002 nan 8.190 nan 0.000 0.457 158 L N 0.979 122.167 121.223 -0.058 0.000 2.127 158 L HA -0.109 4.230 4.340 -0.000 0.000 0.211 158 L C 2.018 178.862 176.870 -0.044 0.000 1.089 158 L CA 1.698 56.479 54.840 -0.099 0.000 0.757 158 L CB -1.145 40.696 42.059 -0.362 0.000 0.899 158 L HN 0.364 nan 8.230 nan 0.000 0.434 159 N N -0.871 117.806 118.700 -0.039 0.000 2.550 159 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 159 N C 1.698 177.212 175.510 0.006 0.000 1.110 159 N CA 0.583 53.622 53.050 -0.019 0.000 0.912 159 N CB 0.008 38.483 38.487 -0.020 0.000 0.968 159 N HN 0.394 nan 8.380 nan 0.000 0.448 160 L N 0.224 121.464 121.223 0.028 0.000 2.418 160 L HA 0.165 4.505 4.340 -0.000 0.000 0.218 160 L C 0.479 177.391 176.870 0.069 0.000 1.125 160 L CA 0.152 55.022 54.840 0.050 0.000 0.835 160 L CB 0.120 42.220 42.059 0.068 0.000 0.953 160 L HN -0.011 nan 8.230 nan 0.000 0.454 161 I N 0.519 121.132 120.570 0.072 0.000 2.406 161 I HA -0.058 4.111 4.170 -0.000 0.000 0.293 161 I C 1.344 177.473 176.117 0.019 0.000 1.101 161 I CA 0.137 61.468 61.300 0.053 0.000 1.334 161 I CB 0.774 38.798 38.000 0.040 0.000 1.421 161 I HN 0.166 nan 8.210 nan 0.000 0.513 162 E N 4.203 124.413 120.200 0.017 0.000 2.097 162 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 162 E C 0.261 176.859 176.600 -0.004 0.000 1.000 162 E CA 1.042 57.446 56.400 0.006 0.000 0.804 162 E CB 0.103 29.807 29.700 0.007 0.000 0.740 162 E HN 0.564 nan 8.360 nan 0.000 0.454 163 Q N 0.132 119.925 119.800 -0.010 0.000 2.340 163 Q HA 0.123 4.463 4.340 -0.000 0.000 0.259 163 Q C -1.823 174.164 176.000 -0.021 0.000 0.964 163 Q CA -1.963 53.830 55.803 -0.016 0.000 0.900 163 Q CB 1.359 30.085 28.738 -0.019 0.000 1.228 163 Q HN 0.018 nan 8.270 nan 0.000 0.449 164 P HA -0.247 nan 4.420 nan 0.000 0.218 164 P C 0.619 177.903 177.300 -0.028 0.000 1.154 164 P CA 1.563 64.648 63.100 -0.024 0.000 0.872 164 P CB 0.472 32.160 31.700 -0.020 0.000 0.790 165 Q N -0.507 119.277 119.800 -0.027 0.000 2.234 165 Q HA -0.110 4.229 4.340 -0.000 0.000 0.206 165 Q C 2.236 178.212 176.000 -0.041 0.000 0.980 165 Q CA 1.337 57.122 55.803 -0.031 0.000 0.869 165 Q CB -0.863 27.857 28.738 -0.030 0.000 0.912 165 Q HN 0.390 nan 8.270 nan 0.000 0.436 166 R N 0.065 120.537 120.500 -0.047 0.000 2.127 166 R HA 0.122 4.462 4.340 -0.000 0.000 0.217 166 R C 2.115 178.377 176.300 -0.063 0.000 1.074 166 R CA 0.537 56.597 56.100 -0.066 0.000 0.991 166 R CB -0.045 30.212 30.300 -0.071 0.000 0.895 166 R HN 0.235 nan 8.270 nan 0.000 0.450 167 R N 0.957 121.428 120.500 -0.047 0.000 2.127 167 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 167 R C 1.821 178.102 176.300 -0.031 0.000 1.134 167 R CA 1.382 57.454 56.100 -0.046 0.000 0.975 167 R CB -0.156 30.109 30.300 -0.059 0.000 0.865 167 R HN 0.355 nan 8.270 nan 0.000 0.447 168 E N -0.106 120.079 120.200 -0.025 0.000 2.204 168 E HA -0.133 4.216 4.350 -0.000 0.000 0.194 168 E C 1.902 178.511 176.600 0.016 0.000 0.989 168 E CA 1.587 57.986 56.400 -0.002 0.000 0.824 168 E CB -0.028 29.667 29.700 -0.007 0.000 0.756 168 E HN 0.448 nan 8.360 nan 0.000 0.477 169 T N -0.817 113.725 114.554 -0.019 0.000 2.946 169 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 169 T C 1.551 176.292 174.700 0.068 0.000 1.104 169 T CA 0.736 62.813 62.100 -0.039 0.000 1.114 169 T CB -0.156 68.639 68.868 -0.121 0.000 0.867 169 T HN 0.107 nan 8.240 nan 0.000 0.513 170 L N -0.267 121.042 121.223 0.143 0.000 2.607 170 L HA 0.468 4.808 4.340 -0.000 0.000 0.228 170 L C 0.289 177.366 176.870 0.346 0.000 1.123 170 L CA -0.170 54.869 54.840 0.331 0.000 0.890 170 L CB -0.029 42.204 42.059 0.291 0.000 1.103 170 L HN 0.254 nan 8.230 nan 0.000 0.468 171 I N 0.985 121.708 120.570 0.255 0.000 2.307 171 I HA 0.280 4.449 4.170 -0.000 0.000 0.289 171 I C 0.634 176.901 176.117 0.250 0.000 1.021 171 I CA -0.196 61.219 61.300 0.192 0.000 1.224 171 I CB 1.416 39.488 38.000 0.120 0.000 1.376 171 I HN -0.030 nan 8.210 nan 0.000 0.470 172 A N 5.352 128.289 122.820 0.195 0.000 2.401 172 A HA 0.621 4.940 4.320 -0.000 0.000 0.259 172 A C 0.400 178.180 177.584 0.326 0.000 1.103 172 A CA -0.546 51.663 52.037 0.287 0.000 0.789 172 A CB 0.223 19.285 19.000 0.104 0.000 1.035 172 A HN 0.698 nan 8.150 nan 0.000 0.491 173 K N 2.799 123.371 120.400 0.288 0.000 2.310 173 K HA 0.363 4.683 4.320 -0.000 0.000 0.290 173 K C 0.275 176.988 176.600 0.188 0.000 1.077 173 K CA -0.320 56.098 56.287 0.217 0.000 0.922 173 K CB 0.085 32.656 32.500 0.118 0.000 1.057 173 K HN 0.905 nan 8.250 nan 0.000 0.479 174 R N 1.379 121.960 120.500 0.135 0.000 2.585 174 R HA 0.295 4.635 4.340 -0.000 0.000 0.275 174 R C 0.226 176.415 176.300 -0.185 0.000 1.018 174 R CA 0.933 56.876 56.100 -0.262 0.000 1.072 174 R CB -0.394 29.780 30.300 -0.210 0.000 0.953 174 R HN 1.028 nan 8.270 nan 0.000 0.419 175 C N 0.472 119.616 119.300 -0.261 0.000 3.293 175 C HA 0.601 5.061 4.460 -0.000 0.000 0.362 175 C C -1.394 173.505 174.990 -0.152 0.000 1.539 175 C CA -1.048 57.883 59.018 -0.144 0.000 1.201 175 C CB 1.589 29.280 27.740 -0.082 0.000 1.770 175 C HN 0.835 nan 8.230 nan 0.000 0.440 176 E N 0.174 120.318 120.200 -0.092 0.000 2.224 176 E HA 0.631 4.981 4.350 -0.000 0.000 0.265 176 E C -1.587 174.985 176.600 -0.046 0.000 0.878 176 E CA -0.496 55.863 56.400 -0.070 0.000 0.759 176 E CB 2.395 32.065 29.700 -0.051 0.000 1.164 176 E HN 0.531 nan 8.360 nan 0.000 0.414 177 V N 3.805 123.698 119.914 -0.035 0.000 2.376 177 V HA 0.113 4.233 4.120 -0.000 0.000 0.287 177 V C -0.605 175.489 176.094 -0.001 0.000 1.015 177 V CA -0.819 61.470 62.300 -0.019 0.000 0.834 177 V CB 1.363 33.173 31.823 -0.022 0.000 1.001 177 V HN 0.792 nan 8.190 nan 0.000 0.428 178 D N 4.834 125.235 120.400 0.002 0.000 2.890 178 D HA -0.202 4.437 4.640 -0.000 0.000 0.226 178 D C 1.386 177.692 176.300 0.009 0.000 1.207 178 D CA 1.455 55.461 54.000 0.009 0.000 0.764 178 D CB -0.652 40.160 40.800 0.020 0.000 0.948 178 D HN 1.321 nan 8.370 nan 0.000 0.404 179 G N 0.540 109.339 108.800 -0.000 0.000 2.228 179 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.270 179 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.270 179 G C 0.454 175.354 174.900 -0.001 0.000 0.976 179 G CA 1.082 46.181 45.100 -0.002 0.000 0.636 179 G HN 0.596 nan 8.290 nan 0.000 0.542 180 K N 1.171 121.574 120.400 0.005 0.000 2.183 180 K HA 0.474 4.794 4.320 -0.000 0.000 0.274 180 K C 0.178 176.769 176.600 -0.015 0.000 1.009 180 K CA -0.324 55.971 56.287 0.013 0.000 0.888 180 K CB 0.575 33.102 32.500 0.045 0.000 1.078 180 K HN 0.050 nan 8.250 nan 0.000 0.459 181 T N 2.327 116.868 114.554 -0.022 0.000 2.871 181 T HA 0.203 4.553 4.350 -0.000 0.000 0.296 181 T C -0.343 174.304 174.700 -0.089 0.000 0.998 181 T CA 0.038 62.087 62.100 -0.085 0.000 1.162 181 T CB 0.654 69.489 68.868 -0.056 0.000 0.947 181 T HN 0.640 nan 8.240 nan 0.000 0.536 182 A N 3.436 126.130 122.820 -0.210 0.000 2.515 182 A HA 0.788 5.107 4.320 -0.000 0.000 0.296 182 A C -1.846 175.560 177.584 -0.298 0.000 1.094 182 A CA -0.857 51.108 52.037 -0.120 0.000 0.718 182 A CB 1.357 20.311 19.000 -0.076 0.000 1.307 182 A HN 0.742 nan 8.150 nan 0.000 0.408 183 Y N 0.079 120.421 120.300 0.070 0.000 2.373 183 Y HA 0.605 5.155 4.550 -0.000 0.000 0.336 183 Y C 0.276 176.207 175.900 0.051 0.000 0.979 183 Y CA -0.501 57.663 58.100 0.107 0.000 1.080 183 Y CB 1.851 40.438 38.460 0.211 0.000 1.190 183 Y HN 0.839 nan 8.280 nan 0.000 0.446 184 R N 3.085 123.693 120.500 0.180 0.000 2.404 184 R HA 0.624 4.964 4.340 -0.000 0.000 0.291 184 R C -1.969 174.460 176.300 0.216 0.000 1.025 184 R CA -0.355 55.794 56.100 0.081 0.000 0.991 184 R CB 0.683 31.000 30.300 0.028 0.000 1.053 184 R HN 0.626 nan 8.270 nan 0.000 0.479 185 F N 3.806 123.758 119.950 0.004 0.000 2.671 185 F HA 0.344 4.871 4.527 -0.001 0.000 0.332 185 F C -1.562 174.338 175.800 0.167 0.000 1.189 185 F CA -1.097 56.972 58.000 0.116 0.000 0.988 185 F CB 1.443 40.578 39.000 0.225 0.000 1.258 185 F HN 0.573 nan 8.300 nan 0.000 0.471 186 D N 6.493 126.778 120.400 -0.193 0.000 2.198 186 D HA 0.437 5.077 4.640 -0.000 0.000 0.245 186 D C -0.086 176.070 176.300 -0.240 0.000 1.079 186 D CA 0.143 54.105 54.000 -0.062 0.000 0.854 186 D CB 2.253 43.092 40.800 0.066 0.000 1.148 186 D HN 0.428 nan 8.370 nan 0.000 0.456 187 I N 1.995 122.540 120.570 -0.041 0.000 2.392 187 I HA 0.310 4.480 4.170 -0.000 0.000 0.295 187 I C 0.506 176.692 176.117 0.115 0.000 0.985 187 I CA -0.644 60.625 61.300 -0.052 0.000 1.221 187 I CB 1.188 39.240 38.000 0.088 0.000 1.366 187 I HN -0.035 nan 8.210 nan 0.000 0.467 188 R N 6.289 126.828 120.500 0.066 0.000 2.358 188 R HA 0.417 4.756 4.340 -0.000 0.000 0.309 188 R C 0.557 176.956 176.300 0.165 0.000 1.026 188 R CA -0.428 55.736 56.100 0.107 0.000 0.909 188 R CB 1.373 31.668 30.300 -0.009 0.000 1.153 188 R HN 0.676 nan 8.270 nan 0.000 0.515 189 I N 0.797 121.500 120.570 0.221 0.000 2.394 189 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 189 I C 0.949 177.191 176.117 0.208 0.000 1.136 189 I CA 1.390 62.852 61.300 0.269 0.000 1.425 189 I CB 0.159 38.222 38.000 0.106 0.000 1.079 189 I HN 0.483 nan 8.210 nan 0.000 0.425 190 Q N -0.230 119.638 119.800 0.114 0.000 2.353 190 Q HA 0.473 4.813 4.340 -0.000 0.000 0.275 190 Q C -0.466 175.549 176.000 0.026 0.000 1.029 190 Q CA 0.101 55.944 55.803 0.067 0.000 0.848 190 Q CB 2.178 30.939 28.738 0.039 0.000 1.390 190 Q HN 0.263 nan 8.270 nan 0.000 0.401 191 G N 2.207 111.011 108.800 0.007 0.000 2.445 191 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.212 191 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.212 191 G C -0.944 173.937 174.900 -0.032 0.000 1.217 191 G CA -0.253 44.837 45.100 -0.017 0.000 1.002 191 G HN 0.683 nan 8.290 nan 0.000 0.574 192 E N 1.697 121.869 120.200 -0.048 0.000 2.493 192 E HA 0.367 4.717 4.350 -0.000 0.000 0.255 192 E C 1.332 177.888 176.600 -0.075 0.000 0.999 192 E CA 1.317 57.680 56.400 -0.060 0.000 0.934 192 E CB -0.351 29.306 29.700 -0.071 0.000 0.940 192 E HN 2.315 nan 8.360 nan 0.000 0.473 193 G N 4.181 112.937 108.800 -0.073 0.000 2.176 193 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 193 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 193 G C 0.129 174.971 174.900 -0.098 0.000 1.024 193 G CA 0.517 45.563 45.100 -0.088 0.000 0.755 193 G HN 0.682 nan 8.290 nan 0.000 0.507 194 E N 1.074 121.227 120.200 -0.079 0.000 2.585 194 E HA 0.232 4.582 4.350 -0.000 0.000 0.252 194 E C 0.668 177.159 176.600 -0.181 0.000 0.981 194 E CA 0.382 56.737 56.400 -0.074 0.000 0.943 194 E CB 0.185 29.871 29.700 -0.024 0.000 0.923 194 E HN 0.257 nan 8.360 nan 0.000 0.486 195 T N 3.638 118.022 114.554 -0.284 0.000 2.902 195 T HA 0.026 4.376 4.350 -0.000 0.000 0.301 195 T C 0.064 174.218 174.700 -0.910 0.000 1.012 195 T CA -0.537 61.231 62.100 -0.554 0.000 1.151 195 T CB 0.761 69.251 68.868 -0.630 0.000 0.946 195 T HN 0.264 nan 8.240 nan 0.000 0.542 196 V N 4.776 124.293 119.914 -0.662 0.000 2.585 196 V HA 0.195 4.315 4.120 -0.000 0.000 0.296 196 V C -0.172 175.332 176.094 -0.983 0.000 1.035 196 V CA 0.408 62.319 62.300 -0.649 0.000 1.084 196 V CB -0.429 31.097 31.823 -0.496 0.000 0.953 196 V HN 0.631 nan 8.190 nan 0.000 0.483 197 F N 4.501 124.239 119.950 -0.353 0.000 2.561 197 F HA 0.708 5.235 4.527 -0.000 0.000 0.321 197 F C -0.188 175.430 175.800 -0.303 0.000 1.065 197 F CA -0.831 56.989 58.000 -0.300 0.000 0.934 197 F CB 1.507 40.434 39.000 -0.121 0.000 1.215 197 F HN 0.246 nan 8.300 nan 0.000 0.471 198 F N 0.359 120.499 119.950 0.316 0.000 2.541 198 F HA 0.500 5.026 4.527 -0.001 0.000 0.331 198 F C -0.294 175.562 175.800 0.095 0.000 1.057 198 F CA -0.929 57.206 58.000 0.226 0.000 0.975 198 F CB 1.278 40.480 39.000 0.337 0.000 1.246 198 F HN 0.269 nan 8.300 nan 0.000 0.484 199 D N 0.627 121.197 120.400 0.283 0.000 2.780 199 D HA 0.586 5.226 4.640 -0.000 0.000 0.242 199 D C -1.243 175.092 176.300 0.058 0.000 1.135 199 D CA -0.217 53.778 54.000 -0.008 0.000 0.859 199 D CB 1.377 42.190 40.800 0.022 0.000 1.530 199 D HN 0.301 nan 8.370 nan 0.000 0.493 200 F N 0.000 119.941 119.950 -0.014 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.965 58.000 -0.059 0.000 1.383 200 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574