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 1ken_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWEGMIDG WYGFRHQNSE GTGQAADLKS TQAAIDQING DATA SEQUENCE KLNRVIEKTN EKFHQIEKEF SEVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDL TDSEMNKLFE KTRRQLRENA EEMGNGCFKI YHKcDNAcIE DATA SEQUENCE SIRNGTYDHD VYRDEALNNR FQIKG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.036 0.000 0.502 2 L N 0.286 121.495 121.223 -0.023 0.000 2.221 2 L HA 0.383 4.723 4.340 -0.000 0.000 0.202 2 L C 1.906 178.840 176.870 0.106 0.000 1.074 2 L CA 1.073 55.908 54.840 -0.009 0.000 0.795 2 L CB -0.404 41.602 42.059 -0.089 0.000 0.960 2 L HN 0.365 nan 8.230 nan 0.000 0.458 3 F N 0.572 120.474 119.950 -0.080 0.000 2.502 3 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 3 F C 1.950 177.660 175.800 -0.150 0.000 1.111 3 F CA 0.686 58.632 58.000 -0.090 0.000 1.445 3 F CB -0.341 38.611 39.000 -0.081 0.000 1.081 3 F HN 0.337 nan 8.300 nan 0.000 0.558 4 G N -0.311 108.498 108.800 0.016 0.000 4.024 4 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.206 4 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.206 4 G C 1.365 176.094 174.900 -0.285 0.000 1.608 4 G CA 0.405 45.404 45.100 -0.168 0.000 1.221 4 G HN 0.630 nan 8.290 nan 0.000 0.623 5 A N 1.907 124.449 122.820 -0.463 0.000 2.794 5 A HA -0.029 4.291 4.320 -0.000 0.000 0.272 5 A C 1.502 178.976 177.584 -0.182 0.000 0.904 5 A CA 2.167 53.918 52.037 -0.476 0.000 1.164 5 A CB -1.627 17.251 19.000 -0.202 0.000 0.570 5 A HN 1.731 nan 8.150 nan 0.000 0.443 6 I N -1.072 119.461 120.570 -0.062 0.000 3.156 6 I HA -0.014 4.156 4.170 -0.000 0.000 0.327 6 I C 1.531 177.634 176.117 -0.023 0.000 1.194 6 I CA 0.790 62.077 61.300 -0.022 0.000 1.473 6 I CB -0.796 37.185 38.000 -0.031 0.000 1.294 6 I HN 1.444 nan 8.210 nan 0.000 0.548 7 A N 3.541 126.363 122.820 0.003 0.000 2.766 7 A HA -0.238 4.082 4.320 -0.000 0.000 0.287 7 A C 1.330 178.918 177.584 0.008 0.000 1.383 7 A CA 1.648 53.689 52.037 0.007 0.000 0.996 7 A CB -2.119 16.874 19.000 -0.012 0.000 0.935 7 A HN 1.181 nan 8.150 nan 0.000 0.605 8 G N -1.222 107.579 108.800 0.002 0.000 2.601 8 G HA2 0.418 4.378 3.960 -0.000 0.000 0.214 8 G HA3 0.418 4.378 3.960 -0.000 0.000 0.214 8 G C 0.789 175.746 174.900 0.096 0.000 2.067 8 G CA 0.541 45.631 45.100 -0.018 0.000 0.774 8 G HN 1.057 nan 8.290 nan 0.000 0.729 9 F N 0.407 120.335 119.950 -0.037 0.000 2.727 9 F HA 0.507 5.034 4.527 -0.000 0.000 0.302 9 F C 1.037 176.808 175.800 -0.049 0.000 1.097 9 F CA -1.354 56.614 58.000 -0.054 0.000 1.330 9 F CB -0.438 38.508 39.000 -0.090 0.000 1.084 9 F HN 0.026 nan 8.300 nan 0.000 0.578 10 I N 2.833 123.704 120.570 0.502 0.000 3.801 10 I HA 0.043 4.213 4.170 -0.000 0.000 0.338 10 I C 1.144 177.365 176.117 0.173 0.000 1.513 10 I CA 0.038 61.502 61.300 0.273 0.000 1.197 10 I CB -0.486 37.670 38.000 0.260 0.000 1.300 10 I HN 0.160 nan 8.210 nan 0.000 0.433 11 E N 1.309 121.593 120.200 0.139 0.000 2.489 11 E HA -0.219 4.131 4.350 -0.000 0.000 0.207 11 E C -0.247 176.406 176.600 0.088 0.000 1.151 11 E CA 0.477 56.933 56.400 0.093 0.000 0.931 11 E CB -0.948 28.794 29.700 0.070 0.000 0.884 11 E HN 0.706 nan 8.360 nan 0.000 0.609 12 N N -0.011 118.766 118.700 0.128 0.000 2.370 12 N HA 0.449 5.189 4.740 -0.000 0.000 0.303 12 N C -0.439 175.195 175.510 0.208 0.000 1.103 12 N CA -0.592 52.539 53.050 0.136 0.000 0.848 12 N CB 1.823 40.381 38.487 0.119 0.000 1.235 12 N HN 0.092 nan 8.380 nan 0.000 0.496 13 G N 0.078 108.973 108.800 0.160 0.000 2.347 13 G HA2 0.192 4.152 3.960 -0.000 0.000 0.314 13 G HA3 0.192 4.152 3.960 -0.000 0.000 0.314 13 G C -0.657 174.389 174.900 0.244 0.000 1.126 13 G CA -0.775 44.436 45.100 0.186 0.000 0.929 13 G HN 0.615 nan 8.290 nan 0.000 0.441 14 W N 2.355 123.639 121.300 -0.026 0.000 3.114 14 W HA 0.063 4.723 4.660 -0.000 0.000 0.316 14 W C 1.532 178.037 176.519 -0.025 0.000 1.221 14 W CA -0.100 57.233 57.345 -0.020 0.000 1.699 14 W CB -0.962 28.488 29.460 -0.016 0.000 0.923 14 W HN 0.986 nan 8.180 nan 0.000 0.702 15 E N -0.253 120.002 120.200 0.091 0.000 3.681 15 E HA -0.337 4.013 4.350 -0.000 0.000 0.444 15 E C 1.432 178.060 176.600 0.046 0.000 1.570 15 E CA 2.389 58.811 56.400 0.036 0.000 1.415 15 E CB -1.380 28.311 29.700 -0.014 0.000 1.310 15 E HN 0.338 nan 8.360 nan 0.000 0.346 16 G N 0.119 108.944 108.800 0.041 0.000 4.637 16 G HA2 0.359 4.319 3.960 -0.000 0.000 0.294 16 G HA3 0.359 4.319 3.960 -0.000 0.000 0.294 16 G C -0.127 174.817 174.900 0.073 0.000 1.215 16 G CA -0.105 45.024 45.100 0.047 0.000 0.943 16 G HN 0.154 nan 8.290 nan 0.000 0.572 17 M N 2.641 122.317 119.600 0.127 0.000 2.760 17 M HA 0.193 4.673 4.480 -0.000 0.000 0.314 17 M C 1.281 177.656 176.300 0.125 0.000 1.582 17 M CA -1.179 54.222 55.300 0.168 0.000 1.484 17 M CB -0.738 32.048 32.600 0.309 0.000 1.621 17 M HN 0.512 nan 8.290 nan 0.000 0.470 18 I N 0.697 121.327 120.570 0.099 0.000 3.030 18 I HA 0.058 4.228 4.170 -0.000 0.000 0.270 18 I C 0.492 176.666 176.117 0.094 0.000 1.211 18 I CA 0.525 61.878 61.300 0.089 0.000 1.479 18 I CB -0.074 37.965 38.000 0.065 0.000 1.105 18 I HN 0.262 nan 8.210 nan 0.000 0.447 19 D N 2.654 123.113 120.400 0.098 0.000 2.368 19 D HA 0.273 4.913 4.640 -0.000 0.000 0.250 19 D C 0.902 177.265 176.300 0.104 0.000 1.142 19 D CA 1.057 55.112 54.000 0.092 0.000 0.925 19 D CB 0.210 41.066 40.800 0.093 0.000 0.896 19 D HN 0.716 nan 8.370 nan 0.000 0.525 20 G N -0.715 108.160 108.800 0.125 0.000 2.398 20 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.251 20 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.251 20 G C -1.274 173.773 174.900 0.245 0.000 1.277 20 G CA -0.793 44.395 45.100 0.147 0.000 0.927 20 G HN 0.116 nan 8.290 nan 0.000 0.477 21 W N 0.457 121.681 121.300 -0.127 0.000 2.870 21 W HA 0.644 5.304 4.660 -0.000 0.000 0.358 21 W C 0.071 176.264 176.519 -0.543 0.000 1.043 21 W CA -0.524 56.612 57.345 -0.349 0.000 1.692 21 W CB 0.078 29.261 29.460 -0.463 0.000 1.100 21 W HN 0.489 nan 8.180 nan 0.000 0.557 22 Y N -1.104 119.219 120.300 0.039 0.000 2.905 22 Y HA 0.655 5.205 4.550 -0.000 0.000 0.322 22 Y C 0.810 176.606 175.900 -0.172 0.000 1.455 22 Y CA -0.759 57.234 58.100 -0.179 0.000 1.083 22 Y CB 1.384 39.736 38.460 -0.180 0.000 1.473 22 Y HN -0.268 nan 8.280 nan 0.000 0.449 23 G N -0.176 108.517 108.800 -0.179 0.000 2.357 23 G HA2 0.321 4.281 3.960 -0.000 0.000 0.289 23 G HA3 0.321 4.281 3.960 -0.000 0.000 0.289 23 G C -2.198 172.600 174.900 -0.169 0.000 1.302 23 G CA -1.040 43.964 45.100 -0.159 0.000 0.936 23 G HN 0.394 nan 8.290 nan 0.000 0.513 24 F N -0.804 119.338 119.950 0.321 0.000 2.740 24 F HA 0.920 5.447 4.527 -0.000 0.000 0.357 24 F C 0.549 176.521 175.800 0.288 0.000 1.141 24 F CA -1.234 56.993 58.000 0.378 0.000 1.044 24 F CB 1.627 40.708 39.000 0.136 0.000 1.430 24 F HN 0.420 nan 8.300 nan 0.000 0.518 25 R N -0.098 120.610 120.500 0.347 0.000 2.539 25 R HA 0.305 4.645 4.340 -0.000 0.000 0.295 25 R C -1.680 174.627 176.300 0.012 0.000 1.138 25 R CA -0.784 55.309 56.100 -0.011 0.000 0.936 25 R CB 1.130 31.350 30.300 -0.133 0.000 1.182 25 R HN 0.733 nan 8.270 nan 0.000 0.459 26 H N 0.210 119.307 119.070 0.045 0.000 2.502 26 H HA 0.245 4.801 4.556 -0.000 0.000 0.327 26 H C -0.021 175.310 175.328 0.006 0.000 1.099 26 H CA -1.064 54.989 56.048 0.007 0.000 1.323 26 H CB 1.458 31.201 29.762 -0.032 0.000 1.450 26 H HN 0.344 nan 8.280 nan 0.000 0.502 27 Q N 2.530 122.455 119.800 0.209 0.000 2.182 27 Q HA 0.124 4.464 4.340 -0.000 0.000 0.270 27 Q C -0.431 175.620 176.000 0.085 0.000 0.861 27 Q CA -0.669 55.216 55.803 0.136 0.000 1.098 27 Q CB -0.287 28.498 28.738 0.078 0.000 1.188 27 Q HN 0.849 nan 8.270 nan 0.000 0.464 28 N N -1.128 117.605 118.700 0.054 0.000 2.221 28 N HA -0.113 4.627 4.740 -0.000 0.000 0.239 28 N C 0.806 176.313 175.510 -0.004 0.000 1.328 28 N CA 0.878 53.924 53.050 -0.007 0.000 0.878 28 N CB -0.126 38.301 38.487 -0.099 0.000 1.083 28 N HN 0.141 nan 8.380 nan 0.000 0.471 29 S N -1.584 114.109 115.700 -0.011 0.000 2.399 29 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 29 S C 1.051 175.644 174.600 -0.012 0.000 1.022 29 S CA 1.009 59.206 58.200 -0.004 0.000 0.983 29 S CB -0.441 62.759 63.200 0.001 0.000 0.803 29 S HN 0.652 nan 8.310 nan 0.000 0.480 30 E N 1.731 121.908 120.200 -0.038 0.000 2.438 30 E HA 0.380 4.730 4.350 -0.000 0.000 0.192 30 E C 1.262 177.860 176.600 -0.004 0.000 1.110 30 E CA 0.473 56.851 56.400 -0.037 0.000 0.893 30 E CB -0.542 29.108 29.700 -0.082 0.000 0.990 30 E HN 0.630 nan 8.360 nan 0.000 0.490 31 G N -0.345 108.466 108.800 0.018 0.000 2.742 31 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.255 31 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.255 31 G C 0.267 175.236 174.900 0.115 0.000 1.322 31 G CA -0.061 45.069 45.100 0.050 0.000 0.967 31 G HN 0.443 nan 8.290 nan 0.000 0.556 32 T N -2.062 112.590 114.554 0.164 0.000 2.681 32 T HA 0.861 5.211 4.350 -0.000 0.000 0.296 32 T C 0.044 174.846 174.700 0.169 0.000 1.157 32 T CA 0.317 62.541 62.100 0.205 0.000 1.025 32 T CB 1.662 70.550 68.868 0.034 0.000 1.441 32 T HN 2.685 nan 8.240 nan 0.000 0.504 33 G N 0.536 109.177 108.800 -0.266 0.000 2.050 33 G HA2 0.365 4.325 3.960 -0.000 0.000 0.274 33 G HA3 0.365 4.325 3.960 -0.000 0.000 0.274 33 G C -1.640 172.991 174.900 -0.449 0.000 1.733 33 G CA -0.961 43.946 45.100 -0.323 0.000 0.905 33 G HN 0.714 nan 8.290 nan 0.000 0.728 34 Q N 0.948 120.624 119.800 -0.206 0.000 2.361 34 Q HA 0.555 4.895 4.340 -0.000 0.000 0.250 34 Q C 0.550 176.593 176.000 0.072 0.000 1.023 34 Q CA -0.181 55.562 55.803 -0.099 0.000 0.915 34 Q CB 1.758 30.400 28.738 -0.160 0.000 1.238 34 Q HN 0.867 nan 8.270 nan 0.000 0.451 35 A N 2.202 125.120 122.820 0.163 0.000 2.354 35 A HA 0.653 4.973 4.320 -0.000 0.000 0.269 35 A C -0.182 177.594 177.584 0.319 0.000 1.109 35 A CA -0.381 51.802 52.037 0.244 0.000 0.800 35 A CB 0.699 19.867 19.000 0.280 0.000 1.045 35 A HN 0.751 nan 8.150 nan 0.000 0.489 36 A N 1.864 124.826 122.820 0.237 0.000 2.310 36 A HA 0.571 4.891 4.320 -0.000 0.000 0.299 36 A C -0.034 177.658 177.584 0.180 0.000 1.147 36 A CA -0.440 51.716 52.037 0.198 0.000 0.818 36 A CB 0.349 19.442 19.000 0.155 0.000 1.096 36 A HN 0.868 nan 8.150 nan 0.000 0.495 37 D N 0.170 120.646 120.400 0.128 0.000 2.529 37 D HA 0.512 5.152 4.640 -0.000 0.000 0.273 37 D C 0.404 176.767 176.300 0.106 0.000 1.197 37 D CA -0.378 53.678 54.000 0.092 0.000 1.070 37 D CB 1.315 42.096 40.800 -0.031 0.000 1.134 37 D HN 0.281 nan 8.370 nan 0.000 0.590 38 L N 0.181 121.456 121.223 0.087 0.000 3.202 38 L HA 0.174 4.514 4.340 -0.000 0.000 0.166 38 L C 1.446 178.355 176.870 0.066 0.000 1.204 38 L CA 0.114 54.997 54.840 0.073 0.000 0.894 38 L CB -0.977 41.118 42.059 0.059 0.000 1.719 38 L HN 0.409 nan 8.230 nan 0.000 0.562 39 K N -0.051 120.378 120.400 0.047 0.000 2.588 39 K HA -0.151 4.169 4.320 -0.000 0.000 0.196 39 K C 1.530 178.156 176.600 0.043 0.000 1.044 39 K CA 1.392 57.701 56.287 0.036 0.000 0.934 39 K CB 0.261 32.776 32.500 0.026 0.000 0.773 39 K HN 0.314 nan 8.250 nan 0.000 0.489 40 S N -2.129 113.616 115.700 0.076 0.000 2.830 40 S HA 0.032 4.502 4.470 -0.000 0.000 0.249 40 S C 1.597 176.414 174.600 0.361 0.000 1.084 40 S CA 0.245 58.518 58.200 0.122 0.000 0.852 40 S CB 0.182 63.324 63.200 -0.096 0.000 0.802 40 S HN 0.270 nan 8.310 nan 0.000 0.481 41 T N 1.805 116.587 114.554 0.381 0.000 2.737 41 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 41 T C 1.846 176.561 174.700 0.024 0.000 1.038 41 T CA 1.851 64.119 62.100 0.280 0.000 1.144 41 T CB -0.335 68.657 68.868 0.206 0.000 0.866 41 T HN 0.395 nan 8.240 nan 0.000 0.434 42 Q N 0.991 120.798 119.800 0.011 0.000 2.119 42 Q HA 0.140 4.480 4.340 -0.000 0.000 0.201 42 Q C 2.197 178.172 176.000 -0.042 0.000 0.972 42 Q CA 1.569 57.336 55.803 -0.059 0.000 0.847 42 Q CB -0.621 28.099 28.738 -0.030 0.000 0.903 42 Q HN 0.466 nan 8.270 nan 0.000 0.433 43 A N 0.658 123.494 122.820 0.027 0.000 1.859 43 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 43 A C 2.291 179.901 177.584 0.043 0.000 1.198 43 A CA 2.426 54.489 52.037 0.043 0.000 0.629 43 A CB -1.514 17.530 19.000 0.074 0.000 0.830 43 A HN 0.551 nan 8.150 nan 0.000 0.446 44 A N -0.203 122.679 122.820 0.103 0.000 1.828 44 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 44 A C 2.067 179.622 177.584 -0.049 0.000 1.203 44 A CA 1.578 53.681 52.037 0.110 0.000 0.614 44 A CB -0.884 18.306 19.000 0.316 0.000 0.844 44 A HN 0.505 nan 8.150 nan 0.000 0.445 45 I N 0.081 120.485 120.570 -0.277 0.000 2.597 45 I HA -0.288 3.882 4.170 -0.000 0.000 0.262 45 I C 1.799 177.778 176.117 -0.230 0.000 1.194 45 I CA 1.307 62.332 61.300 -0.458 0.000 1.437 45 I CB -0.452 37.087 38.000 -0.768 0.000 1.096 45 I HN 0.333 nan 8.210 nan 0.000 0.451 46 D N 0.596 120.915 120.400 -0.136 0.000 2.084 46 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 46 D C 2.278 178.546 176.300 -0.053 0.000 0.985 46 D CA 1.320 55.272 54.000 -0.080 0.000 0.826 46 D CB -0.076 40.699 40.800 -0.041 0.000 0.978 46 D HN 0.403 nan 8.370 nan 0.000 0.456 47 Q N -0.261 119.523 119.800 -0.027 0.000 2.046 47 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 47 Q C 2.287 178.292 176.000 0.008 0.000 0.975 47 Q CA 0.609 56.416 55.803 0.007 0.000 0.836 47 Q CB 0.022 28.784 28.738 0.040 0.000 0.896 47 Q HN 0.210 nan 8.270 nan 0.000 0.428 48 I N 1.725 122.291 120.570 -0.007 0.000 2.151 48 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 48 I C 1.564 177.669 176.117 -0.020 0.000 1.080 48 I CA 1.583 62.885 61.300 0.003 0.000 1.339 48 I CB -0.424 37.571 38.000 -0.009 0.000 1.039 48 I HN 0.219 nan 8.210 nan 0.000 0.409 49 N N -0.372 118.294 118.700 -0.058 0.000 2.609 49 N HA -0.077 4.663 4.740 -0.000 0.000 0.190 49 N C 1.733 177.223 175.510 -0.033 0.000 1.157 49 N CA 0.567 53.585 53.050 -0.053 0.000 0.918 49 N CB -0.053 38.386 38.487 -0.079 0.000 0.978 49 N HN 0.492 nan 8.380 nan 0.000 0.448 50 G N 1.922 110.710 108.800 -0.020 0.000 2.497 50 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.210 50 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.210 50 G C 1.412 176.308 174.900 -0.006 0.000 1.177 50 G CA 0.134 45.227 45.100 -0.011 0.000 0.822 50 G HN 0.258 nan 8.290 nan 0.000 0.550 51 K N 0.291 120.694 120.400 0.005 0.000 2.147 51 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 51 K C 2.355 178.952 176.600 -0.006 0.000 1.049 51 K CA 1.288 57.574 56.287 -0.001 0.000 0.936 51 K CB -0.384 32.125 32.500 0.016 0.000 0.722 51 K HN 0.311 nan 8.250 nan 0.000 0.446 52 L N 2.260 123.482 121.223 -0.003 0.000 1.976 52 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 52 L C 1.997 178.859 176.870 -0.013 0.000 1.071 52 L CA 1.701 56.536 54.840 -0.008 0.000 0.746 52 L CB -0.642 41.411 42.059 -0.009 0.000 0.890 52 L HN 0.200 nan 8.230 nan 0.000 0.432 53 N N -0.003 118.687 118.700 -0.016 0.000 2.133 53 N HA -0.261 4.479 4.740 -0.000 0.000 0.193 53 N C 1.947 177.448 175.510 -0.015 0.000 1.012 53 N CA 1.545 54.585 53.050 -0.018 0.000 0.871 53 N CB -0.332 38.144 38.487 -0.018 0.000 1.011 53 N HN 0.392 nan 8.380 nan 0.000 0.435 54 R N 0.486 120.977 120.500 -0.014 0.000 2.088 54 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 54 R C 2.103 178.395 176.300 -0.012 0.000 1.136 54 R CA 1.345 57.438 56.100 -0.013 0.000 0.926 54 R CB -0.629 29.662 30.300 -0.015 0.000 0.837 54 R HN 0.024 nan 8.270 nan 0.000 0.429 55 V N 1.746 121.652 119.914 -0.013 0.000 2.244 55 V HA -0.232 3.888 4.120 -0.000 0.000 0.235 55 V C 1.922 178.005 176.094 -0.018 0.000 1.026 55 V CA 1.473 63.765 62.300 -0.013 0.000 0.990 55 V CB -0.375 31.441 31.823 -0.012 0.000 0.640 55 V HN 0.317 nan 8.190 nan 0.000 0.463 56 I N 0.230 120.788 120.570 -0.020 0.000 3.279 56 I HA -0.168 4.002 4.170 -0.000 0.000 0.294 56 I C 0.786 176.887 176.117 -0.027 0.000 1.263 56 I CA 0.393 61.678 61.300 -0.025 0.000 1.389 56 I CB -0.070 37.917 38.000 -0.022 0.000 1.329 56 I HN 0.606 nan 8.210 nan 0.000 0.594 57 E N 4.580 124.761 120.200 -0.032 0.000 1.961 57 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 57 E C -0.727 175.855 176.600 -0.030 0.000 1.520 57 E CA 0.654 57.035 56.400 -0.032 0.000 0.629 57 E CB -0.564 29.120 29.700 -0.027 0.000 1.008 57 E HN 0.418 nan 8.360 nan 0.000 0.294 58 K N -0.354 120.024 120.400 -0.037 0.000 1.707 58 K HA 0.262 4.582 4.320 -0.000 0.000 0.288 58 K C 0.616 177.192 176.600 -0.041 0.000 0.837 58 K CA -0.107 56.161 56.287 -0.032 0.000 0.495 58 K CB -0.041 32.445 32.500 -0.023 0.000 2.907 58 K HN 0.351 nan 8.250 nan 0.000 1.026 59 T N 0.786 115.318 114.554 -0.036 0.000 2.533 59 T HA -0.075 4.275 4.350 -0.000 0.000 0.366 59 T C 0.416 175.070 174.700 -0.076 0.000 1.055 59 T CA 0.016 62.091 62.100 -0.041 0.000 1.043 59 T CB -0.103 68.753 68.868 -0.019 0.000 1.044 59 T HN 0.654 nan 8.240 nan 0.000 0.535 60 N N 0.819 119.475 118.700 -0.074 0.000 2.454 60 N HA -0.181 4.559 4.740 -0.000 0.000 0.280 60 N C -0.931 174.495 175.510 -0.140 0.000 1.515 60 N CA 0.672 53.656 53.050 -0.110 0.000 0.892 60 N CB -0.481 37.904 38.487 -0.169 0.000 0.892 60 N HN 0.986 nan 8.380 nan 0.000 0.475 61 E N 3.120 123.232 120.200 -0.146 0.000 2.343 61 E HA 0.272 4.622 4.350 -0.000 0.000 0.260 61 E C -1.366 175.036 176.600 -0.329 0.000 0.908 61 E CA -0.752 55.490 56.400 -0.264 0.000 0.814 61 E CB 0.671 30.250 29.700 -0.202 0.000 1.302 61 E HN 0.179 nan 8.360 nan 0.000 0.408 62 K N 4.269 124.416 120.400 -0.423 0.000 2.345 62 K HA 0.343 4.663 4.320 -0.000 0.000 0.255 62 K C -0.530 175.815 176.600 -0.426 0.000 0.934 62 K CA -0.509 55.607 56.287 -0.286 0.000 0.801 62 K CB 1.203 33.623 32.500 -0.132 0.000 1.137 62 K HN 0.369 nan 8.250 nan 0.000 0.424 63 F N 0.317 120.281 119.950 0.024 0.000 2.384 63 F HA 0.119 4.646 4.527 -0.000 0.000 0.244 63 F C 1.062 176.915 175.800 0.089 0.000 1.105 63 F CA 0.168 58.197 58.000 0.048 0.000 1.005 63 F CB -0.591 38.441 39.000 0.054 0.000 1.097 63 F HN 0.501 nan 8.300 nan 0.000 0.619 64 H N 1.107 120.326 119.070 0.247 0.000 2.690 64 H HA 0.361 4.916 4.556 -0.000 0.000 0.314 64 H C -0.632 174.748 175.328 0.087 0.000 1.069 64 H CA -0.130 55.993 56.048 0.125 0.000 1.436 64 H CB 0.307 30.125 29.762 0.094 0.000 1.462 64 H HN 0.291 nan 8.280 nan 0.000 0.511 65 Q N 3.105 122.705 119.800 -0.333 0.000 3.353 65 Q HA 0.391 4.731 4.340 -0.000 0.000 0.302 65 Q C -0.239 175.554 176.000 -0.345 0.000 0.991 65 Q CA -1.181 54.470 55.803 -0.253 0.000 0.827 65 Q CB 1.361 30.028 28.738 -0.119 0.000 1.694 65 Q HN 0.733 nan 8.270 nan 0.000 0.458 66 I N -1.606 118.871 120.570 -0.155 0.000 2.713 66 I HA 0.355 4.525 4.170 -0.000 0.000 0.300 66 I C -0.083 175.993 176.117 -0.068 0.000 1.009 66 I CA -0.836 60.418 61.300 -0.077 0.000 1.305 66 I CB 0.778 38.776 38.000 -0.004 0.000 1.430 66 I HN 0.263 nan 8.210 nan 0.000 0.546 67 E N 3.273 123.478 120.200 0.008 0.000 2.371 67 E HA 0.247 4.597 4.350 -0.000 0.000 0.257 67 E C -0.428 176.021 176.600 -0.251 0.000 1.134 67 E CA -0.221 56.151 56.400 -0.048 0.000 0.919 67 E CB 1.163 30.943 29.700 0.135 0.000 1.025 67 E HN 0.612 nan 8.360 nan 0.000 0.438 68 K N -0.054 120.074 120.400 -0.453 0.000 2.588 68 K HA 0.188 4.508 4.320 -0.000 0.000 0.216 68 K C -0.261 175.909 176.600 -0.717 0.000 1.382 68 K CA 0.047 56.010 56.287 -0.539 0.000 1.008 68 K CB 1.137 33.487 32.500 -0.251 0.000 1.138 68 K HN 0.290 nan 8.250 nan 0.000 0.619 69 E N 0.272 120.034 120.200 -0.730 0.000 2.227 69 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 69 E C -1.179 175.120 176.600 -0.501 0.000 0.907 69 E CA -0.769 55.342 56.400 -0.482 0.000 0.786 69 E CB 1.789 31.371 29.700 -0.197 0.000 1.191 69 E HN -0.089 nan 8.360 nan 0.000 0.411 70 F N 0.563 120.519 119.950 0.011 0.000 2.561 70 F HA 0.111 4.638 4.527 -0.000 0.000 0.313 70 F C 1.251 177.057 175.800 0.010 0.000 1.126 70 F CA -0.740 57.266 58.000 0.011 0.000 0.918 70 F CB 1.989 40.997 39.000 0.013 0.000 1.199 70 F HN 0.506 nan 8.300 nan 0.000 0.444 71 S N 0.189 116.025 115.700 0.226 0.000 2.461 71 S HA 0.125 4.595 4.470 -0.000 0.000 0.228 71 S C 0.081 174.726 174.600 0.076 0.000 1.005 71 S CA 0.521 58.790 58.200 0.116 0.000 0.942 71 S CB -0.081 63.173 63.200 0.091 0.000 0.776 71 S HN 0.637 nan 8.310 nan 0.000 0.514 72 E N 0.126 120.362 120.200 0.059 0.000 2.413 72 E HA 0.512 4.862 4.350 -0.000 0.000 0.277 72 E C -1.466 175.131 176.600 -0.005 0.000 0.958 72 E CA -0.785 55.627 56.400 0.020 0.000 0.779 72 E CB 1.888 31.590 29.700 0.003 0.000 1.278 72 E HN -0.013 nan 8.360 nan 0.000 0.456 73 V N 3.087 122.997 119.914 -0.007 0.000 2.400 73 V HA -0.011 4.109 4.120 -0.000 0.000 0.263 73 V C 0.632 176.696 176.094 -0.051 0.000 1.026 73 V CA 0.756 63.044 62.300 -0.020 0.000 1.077 73 V CB -0.376 31.441 31.823 -0.009 0.000 1.054 73 V HN 0.652 nan 8.190 nan 0.000 0.477 74 E N 3.640 123.784 120.200 -0.093 0.000 2.201 74 E HA 0.371 4.721 4.350 -0.000 0.000 0.193 74 E C 1.160 177.711 176.600 -0.080 0.000 0.957 74 E CA 0.416 56.750 56.400 -0.109 0.000 0.858 74 E CB 0.407 29.993 29.700 -0.189 0.000 0.816 74 E HN 0.919 nan 8.360 nan 0.000 0.475 75 G N 2.048 110.806 108.800 -0.069 0.000 2.728 75 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.686 75 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.686 75 G C 0.100 174.972 174.900 -0.046 0.000 1.337 75 G CA 0.369 45.441 45.100 -0.045 0.000 0.861 75 G HN 0.316 nan 8.290 nan 0.000 0.597 76 R N 0.143 120.625 120.500 -0.030 0.000 3.596 76 R HA -0.326 4.014 4.340 -0.000 0.000 0.259 76 R C 2.329 178.619 176.300 -0.018 0.000 0.674 76 R CA 3.034 59.120 56.100 -0.023 0.000 1.213 76 R CB -1.726 28.561 30.300 -0.023 0.000 0.823 76 R HN 1.276 nan 8.270 nan 0.000 0.604 77 I N 1.483 122.035 120.570 -0.030 0.000 2.113 77 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 77 I C 2.517 178.617 176.117 -0.029 0.000 1.064 77 I CA 2.440 63.725 61.300 -0.025 0.000 1.320 77 I CB -1.546 36.426 38.000 -0.048 0.000 1.028 77 I HN 0.626 nan 8.210 nan 0.000 0.406 78 Q N 1.362 121.102 119.800 -0.100 0.000 1.906 78 Q HA -0.272 4.068 4.340 -0.000 0.000 0.221 78 Q C 1.745 177.775 176.000 0.051 0.000 1.021 78 Q CA 2.695 58.420 55.803 -0.130 0.000 0.880 78 Q CB -0.324 28.308 28.738 -0.176 0.000 0.966 78 Q HN 0.448 nan 8.270 nan 0.000 0.418 79 D N 0.125 120.548 120.400 0.037 0.000 2.472 79 D HA -0.287 4.353 4.640 -0.000 0.000 0.194 79 D C 1.868 178.242 176.300 0.123 0.000 1.023 79 D CA 1.819 55.858 54.000 0.067 0.000 0.869 79 D CB -0.948 39.860 40.800 0.014 0.000 0.997 79 D HN 0.364 nan 8.370 nan 0.000 0.463 80 L N 0.955 122.239 121.223 0.103 0.000 1.978 80 L HA -0.281 4.059 4.340 -0.000 0.000 0.218 80 L C 2.159 179.133 176.870 0.175 0.000 1.075 80 L CA 2.140 57.070 54.840 0.150 0.000 0.767 80 L CB -0.436 41.682 42.059 0.098 0.000 0.890 80 L HN 0.089 nan 8.230 nan 0.000 0.434 81 E N -0.756 119.542 120.200 0.165 0.000 2.233 81 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 81 E C 1.972 178.691 176.600 0.198 0.000 1.004 81 E CA 1.380 57.901 56.400 0.201 0.000 0.819 81 E CB -0.029 29.869 29.700 0.329 0.000 0.738 81 E HN 0.489 nan 8.360 nan 0.000 0.478 82 K N 0.191 120.728 120.400 0.228 0.000 1.997 82 K HA -0.126 4.193 4.320 -0.000 0.000 0.212 82 K C 2.056 178.752 176.600 0.160 0.000 1.033 82 K CA 0.845 57.239 56.287 0.178 0.000 0.950 82 K CB -1.065 31.552 32.500 0.197 0.000 0.751 82 K HN 0.113 nan 8.250 nan 0.000 0.444 83 Y N 2.492 122.825 120.300 0.055 0.000 2.221 83 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 83 Y C 2.122 178.042 175.900 0.033 0.000 1.225 83 Y CA 1.111 59.233 58.100 0.037 0.000 1.191 83 Y CB -0.488 37.990 38.460 0.030 0.000 0.964 83 Y HN -0.127 nan 8.280 nan 0.000 0.530 84 V N -0.291 119.628 119.914 0.008 0.000 2.255 84 V HA -0.240 3.880 4.120 -0.000 0.000 0.243 84 V C 2.301 178.348 176.094 -0.078 0.000 1.038 84 V CA 2.125 64.380 62.300 -0.075 0.000 1.008 84 V CB -0.516 31.315 31.823 0.013 0.000 0.645 84 V HN 0.374 nan 8.190 nan 0.000 0.449 85 E N 0.342 120.532 120.200 -0.017 0.000 2.110 85 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 85 E C 1.762 178.347 176.600 -0.026 0.000 0.988 85 E CA 1.877 58.268 56.400 -0.015 0.000 0.804 85 E CB -0.331 29.360 29.700 -0.014 0.000 0.745 85 E HN 0.678 nan 8.360 nan 0.000 0.458 86 D N -1.019 119.361 120.400 -0.033 0.000 2.078 86 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 86 D C 1.711 177.963 176.300 -0.080 0.000 0.990 86 D CA 2.319 56.300 54.000 -0.031 0.000 0.827 86 D CB -0.427 40.379 40.800 0.011 0.000 0.975 86 D HN 0.205 nan 8.370 nan 0.000 0.451 87 T N 0.335 114.761 114.554 -0.212 0.000 2.685 87 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 87 T C 1.741 176.379 174.700 -0.104 0.000 1.034 87 T CA 1.790 63.749 62.100 -0.236 0.000 1.149 87 T CB -0.392 68.239 68.868 -0.394 0.000 0.860 87 T HN 0.293 nan 8.240 nan 0.000 0.449 88 K N 0.701 121.072 120.400 -0.048 0.000 1.965 88 K HA -0.151 4.169 4.320 -0.000 0.000 0.218 88 K C 2.143 178.833 176.600 0.151 0.000 1.048 88 K CA 1.606 57.932 56.287 0.066 0.000 0.960 88 K CB -0.469 32.099 32.500 0.113 0.000 0.732 88 K HN 0.101 nan 8.250 nan 0.000 0.444 89 I N 2.542 123.185 120.570 0.123 0.000 2.093 89 I HA -0.382 3.788 4.170 -0.000 0.000 0.239 89 I C 2.057 178.252 176.117 0.129 0.000 1.026 89 I CA 2.064 63.442 61.300 0.129 0.000 1.295 89 I CB -0.747 37.287 38.000 0.056 0.000 1.007 89 I HN 0.387 nan 8.210 nan 0.000 0.401 90 D N 0.035 120.471 120.400 0.060 0.000 2.204 90 D HA -0.221 4.419 4.640 -0.000 0.000 0.189 90 D C 2.281 178.617 176.300 0.061 0.000 1.006 90 D CA 1.610 55.636 54.000 0.044 0.000 0.855 90 D CB -0.427 40.371 40.800 -0.005 0.000 0.946 90 D HN 0.271 nan 8.370 nan 0.000 0.448 91 L N -1.103 120.129 121.223 0.015 0.000 1.948 91 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 91 L C 2.454 179.345 176.870 0.035 0.000 1.074 91 L CA 1.360 56.184 54.840 -0.027 0.000 0.753 91 L CB -0.763 41.194 42.059 -0.169 0.000 0.888 91 L HN 0.254 nan 8.230 nan 0.000 0.432 92 W N 0.327 121.647 121.300 0.032 0.000 2.279 92 W HA -0.311 4.349 4.660 -0.000 0.000 0.298 92 W C 2.853 179.388 176.519 0.026 0.000 1.228 92 W CA 1.404 58.761 57.345 0.020 0.000 1.230 92 W CB -0.307 29.149 29.460 -0.006 0.000 1.138 92 W HN 0.138 nan 8.180 nan 0.000 0.532 93 S N -1.043 114.824 115.700 0.279 0.000 2.338 93 S HA -0.289 4.181 4.470 -0.000 0.000 0.218 93 S C 1.392 176.094 174.600 0.169 0.000 1.032 93 S CA 1.403 59.718 58.200 0.190 0.000 0.999 93 S CB -1.142 62.141 63.200 0.137 0.000 0.905 93 S HN 0.447 nan 8.310 nan 0.000 0.439 94 Y N 3.219 123.540 120.300 0.035 0.000 2.298 94 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 94 Y C 1.744 177.646 175.900 0.003 0.000 1.164 94 Y CA 1.534 59.638 58.100 0.006 0.000 1.229 94 Y CB -0.522 37.925 38.460 -0.022 0.000 0.977 94 Y HN 0.170 nan 8.280 nan 0.000 0.538 95 N N 0.569 119.236 118.700 -0.054 0.000 2.142 95 N HA -0.115 4.624 4.740 -0.000 0.000 0.186 95 N C 2.044 177.487 175.510 -0.112 0.000 1.023 95 N CA 1.575 54.517 53.050 -0.180 0.000 0.852 95 N CB -0.812 37.630 38.487 -0.076 0.000 0.998 95 N HN 0.530 nan 8.380 nan 0.000 0.424 96 A N 1.246 124.088 122.820 0.037 0.000 1.841 96 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 96 A C 1.669 179.228 177.584 -0.042 0.000 1.195 96 A CA 1.051 53.109 52.037 0.035 0.000 0.611 96 A CB -0.541 18.509 19.000 0.084 0.000 0.835 96 A HN 0.142 nan 8.150 nan 0.000 0.443 97 E N -0.890 119.281 120.200 -0.048 0.000 2.445 97 E HA 0.001 4.351 4.350 -0.000 0.000 0.204 97 E C 0.805 177.333 176.600 -0.120 0.000 1.194 97 E CA 0.427 56.795 56.400 -0.054 0.000 0.950 97 E CB -0.129 29.570 29.700 -0.001 0.000 0.976 97 E HN 0.626 nan 8.360 nan 0.000 0.519 98 L N -1.426 119.690 121.223 -0.177 0.000 3.122 98 L HA 0.013 4.353 4.340 -0.000 0.000 0.296 98 L C 1.559 178.342 176.870 -0.146 0.000 1.040 98 L CA 0.047 54.762 54.840 -0.209 0.000 1.164 98 L CB -0.134 41.667 42.059 -0.430 0.000 1.990 98 L HN 0.069 nan 8.230 nan 0.000 0.579 99 L N 0.732 121.878 121.223 -0.129 0.000 2.013 99 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 99 L C 2.347 179.183 176.870 -0.056 0.000 1.073 99 L CA 2.777 57.571 54.840 -0.078 0.000 0.753 99 L CB -0.699 41.337 42.059 -0.038 0.000 0.890 99 L HN 0.342 nan 8.230 nan 0.000 0.432 100 V N -1.873 118.013 119.914 -0.048 0.000 2.216 100 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 100 V C 2.606 178.683 176.094 -0.028 0.000 1.044 100 V CA 1.795 64.078 62.300 -0.029 0.000 0.995 100 V CB -2.183 29.627 31.823 -0.022 0.000 0.633 100 V HN 0.508 nan 8.190 nan 0.000 0.446 101 A N 1.144 123.941 122.820 -0.038 0.000 1.916 101 A HA -0.251 4.069 4.320 -0.000 0.000 0.224 101 A C 2.251 179.823 177.584 -0.021 0.000 1.366 101 A CA 3.074 55.094 52.037 -0.030 0.000 0.692 101 A CB -1.057 17.918 19.000 -0.042 0.000 0.841 101 A HN 0.628 nan 8.150 nan 0.000 0.480 102 L N -1.579 119.623 121.223 -0.036 0.000 1.913 102 L HA -0.166 4.173 4.340 -0.000 0.000 0.217 102 L C 2.672 179.539 176.870 -0.005 0.000 1.086 102 L CA 1.557 56.381 54.840 -0.027 0.000 0.772 102 L CB -1.105 40.920 42.059 -0.057 0.000 0.887 102 L HN 0.427 nan 8.230 nan 0.000 0.432 103 E N 0.318 120.501 120.200 -0.028 0.000 2.200 103 E HA -0.320 4.030 4.350 -0.000 0.000 0.211 103 E C 1.827 178.466 176.600 0.064 0.000 1.048 103 E CA 1.993 58.392 56.400 -0.002 0.000 0.851 103 E CB -0.621 29.070 29.700 -0.014 0.000 0.747 103 E HN 0.433 nan 8.360 nan 0.000 0.462 104 N N 0.500 119.219 118.700 0.032 0.000 2.080 104 N HA -0.172 4.568 4.740 -0.000 0.000 0.189 104 N C 1.843 177.373 175.510 0.033 0.000 1.036 104 N CA 1.670 54.738 53.050 0.031 0.000 0.846 104 N CB -0.283 38.210 38.487 0.010 0.000 1.015 104 N HN 0.171 nan 8.380 nan 0.000 0.423 105 Q N -0.467 119.349 119.800 0.027 0.000 2.084 105 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 105 Q C 2.014 178.027 176.000 0.020 0.000 0.978 105 Q CA 1.513 57.325 55.803 0.014 0.000 0.844 105 Q CB -0.344 28.400 28.738 0.010 0.000 0.898 105 Q HN 0.572 nan 8.270 nan 0.000 0.426 106 H N -0.756 118.284 119.070 -0.050 0.000 2.524 106 H HA -0.003 4.553 4.556 -0.000 0.000 0.282 106 H C 1.251 176.548 175.328 -0.052 0.000 1.016 106 H CA 1.652 57.662 56.048 -0.064 0.000 1.270 106 H CB 0.129 29.856 29.762 -0.059 0.000 1.394 106 H HN 0.315 nan 8.280 nan 0.000 0.568 107 T N 1.420 116.027 114.554 0.089 0.000 2.788 107 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 107 T C 2.302 176.944 174.700 -0.096 0.000 1.044 107 T CA 1.339 63.458 62.100 0.032 0.000 1.139 107 T CB -0.025 68.883 68.868 0.066 0.000 0.867 107 T HN 0.279 nan 8.240 nan 0.000 0.454 108 I N 1.584 122.100 120.570 -0.091 0.000 2.072 108 I HA -0.152 4.018 4.170 -0.000 0.000 0.235 108 I C 1.730 177.745 176.117 -0.169 0.000 1.058 108 I CA 1.269 62.507 61.300 -0.103 0.000 1.320 108 I CB -0.357 37.600 38.000 -0.073 0.000 1.047 108 I HN 0.188 nan 8.210 nan 0.000 0.397 109 D N 1.280 121.540 120.400 -0.232 0.000 2.408 109 D HA -0.116 4.524 4.640 -0.000 0.000 0.248 109 D C 1.619 177.643 176.300 -0.461 0.000 1.122 109 D CA 0.560 54.354 54.000 -0.344 0.000 0.964 109 D CB 0.045 40.626 40.800 -0.365 0.000 0.884 109 D HN 0.301 nan 8.370 nan 0.000 0.524 110 L N 0.624 121.634 121.223 -0.356 0.000 2.609 110 L HA -0.004 4.336 4.340 -0.000 0.000 0.230 110 L C 1.925 178.754 176.870 -0.069 0.000 1.064 110 L CA 0.918 55.583 54.840 -0.292 0.000 0.873 110 L CB -0.133 41.716 42.059 -0.350 0.000 1.139 110 L HN -0.004 nan 8.230 nan 0.000 0.490 111 T N -3.787 110.751 114.554 -0.027 0.000 2.939 111 T HA -0.106 4.243 4.350 -0.000 0.000 0.254 111 T C 1.241 176.011 174.700 0.117 0.000 1.041 111 T CA 0.844 63.000 62.100 0.093 0.000 1.142 111 T CB -0.402 68.479 68.868 0.022 0.000 0.874 111 T HN 0.170 nan 8.240 nan 0.000 0.452 112 D N 1.119 121.540 120.400 0.035 0.000 2.396 112 D HA 0.133 4.773 4.640 -0.000 0.000 0.255 112 D C 1.581 178.026 176.300 0.240 0.000 1.224 112 D CA 0.307 54.350 54.000 0.072 0.000 0.894 112 D CB -0.274 40.529 40.800 0.006 0.000 0.939 112 D HN 0.402 nan 8.370 nan 0.000 0.506 113 S N -0.864 114.992 115.700 0.259 0.000 2.979 113 S HA 0.004 4.474 4.470 -0.000 0.000 0.243 113 S C 1.651 176.421 174.600 0.284 0.000 1.036 113 S CA -0.218 58.322 58.200 0.568 0.000 0.846 113 S CB -0.046 63.299 63.200 0.241 0.000 0.806 113 S HN 0.106 nan 8.310 nan 0.000 0.568 114 E N 1.276 121.575 120.200 0.164 0.000 2.219 114 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 114 E C 1.692 178.182 176.600 -0.184 0.000 0.998 114 E CA 1.000 57.411 56.400 0.019 0.000 0.818 114 E CB -0.420 29.356 29.700 0.127 0.000 0.741 114 E HN 0.475 nan 8.360 nan 0.000 0.477 115 M N 1.213 120.745 119.600 -0.113 0.000 2.150 115 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 115 M C 1.386 177.686 176.300 0.001 0.000 1.088 115 M CA 1.506 56.718 55.300 -0.147 0.000 1.108 115 M CB -0.609 31.977 32.600 -0.024 0.000 1.263 115 M HN -0.142 nan 8.290 nan 0.000 0.431 116 N N 0.298 119.029 118.700 0.053 0.000 2.719 116 N HA -0.076 4.664 4.740 -0.000 0.000 0.207 116 N C -0.282 175.211 175.510 -0.028 0.000 1.551 116 N CA 0.705 53.796 53.050 0.069 0.000 0.914 116 N CB -0.186 38.230 38.487 -0.119 0.000 1.215 116 N HN 0.345 nan 8.380 nan 0.000 0.480 117 K N -1.160 119.230 120.400 -0.017 0.000 2.603 117 K HA 0.106 4.426 4.320 -0.000 0.000 0.195 117 K C -0.130 176.422 176.600 -0.080 0.000 1.213 117 K CA 0.002 56.246 56.287 -0.071 0.000 1.084 117 K CB 0.552 33.029 32.500 -0.038 0.000 0.981 117 K HN 0.057 nan 8.250 nan 0.000 0.577 118 L N -0.330 120.853 121.223 -0.065 0.000 2.638 118 L HA 0.231 4.571 4.340 -0.000 0.000 0.195 118 L C 1.534 178.393 176.870 -0.017 0.000 1.065 118 L CA 0.524 55.311 54.840 -0.088 0.000 0.859 118 L CB -0.160 41.776 42.059 -0.205 0.000 1.269 118 L HN 0.146 nan 8.230 nan 0.000 0.484 119 F N 0.422 120.377 119.950 0.008 0.000 2.171 119 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 119 F C 1.891 177.788 175.800 0.162 0.000 1.090 119 F CA 1.483 59.575 58.000 0.153 0.000 1.293 119 F CB -0.455 38.697 39.000 0.253 0.000 1.013 119 F HN 0.042 nan 8.300 nan 0.000 0.486 120 E N 0.963 120.722 120.200 -0.735 0.000 2.516 120 E HA -0.125 4.225 4.350 -0.000 0.000 0.199 120 E C 1.717 178.105 176.600 -0.354 0.000 1.069 120 E CA 0.329 56.268 56.400 -0.768 0.000 0.876 120 E CB -0.241 29.223 29.700 -0.393 0.000 0.843 120 E HN 0.580 nan 8.360 nan 0.000 0.530 121 K N -0.293 119.975 120.400 -0.220 0.000 2.325 121 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 121 K C 2.018 178.580 176.600 -0.063 0.000 1.128 121 K CA 1.209 57.433 56.287 -0.106 0.000 0.931 121 K CB -0.042 32.421 32.500 -0.062 0.000 1.125 121 K HN 0.117 nan 8.250 nan 0.000 0.487 122 T N -0.098 114.422 114.554 -0.056 0.000 2.684 122 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 122 T C 1.583 176.293 174.700 0.017 0.000 1.036 122 T CA 0.711 62.783 62.100 -0.047 0.000 1.148 122 T CB -0.321 68.441 68.868 -0.178 0.000 0.863 122 T HN -0.005 nan 8.240 nan 0.000 0.436 123 R N 1.455 121.974 120.500 0.032 0.000 4.886 123 R HA 0.268 4.608 4.340 -0.000 0.000 0.181 123 R C 0.839 177.116 176.300 -0.038 0.000 1.989 123 R CA 0.176 56.309 56.100 0.055 0.000 1.623 123 R CB -0.274 29.976 30.300 -0.082 0.000 1.383 123 R HN 0.451 nan 8.270 nan 0.000 0.847 124 R N -1.085 119.418 120.500 0.004 0.000 4.061 124 R HA -0.047 4.293 4.340 -0.000 0.000 0.064 124 R C 1.448 177.780 176.300 0.052 0.000 0.748 124 R CA 0.699 56.796 56.100 -0.004 0.000 2.017 124 R CB -0.106 30.177 30.300 -0.028 0.000 1.493 124 R HN 0.333 nan 8.270 nan 0.000 0.437 125 Q N 1.602 121.459 119.800 0.094 0.000 2.500 125 Q HA 0.062 4.402 4.340 -0.000 0.000 0.213 125 Q C -0.332 175.866 176.000 0.330 0.000 0.974 125 Q CA 0.881 56.796 55.803 0.187 0.000 0.918 125 Q CB -0.122 28.707 28.738 0.152 0.000 0.980 125 Q HN 0.257 nan 8.270 nan 0.000 0.505 126 L N -2.711 118.663 121.223 0.251 0.000 2.439 126 L HA 0.566 4.906 4.340 -0.000 0.000 0.270 126 L C -0.047 176.893 176.870 0.116 0.000 0.972 126 L CA -1.029 54.011 54.840 0.334 0.000 0.836 126 L CB 1.751 44.029 42.059 0.366 0.000 1.255 126 L HN -0.199 nan 8.230 nan 0.000 0.404 127 R N 0.968 121.443 120.500 -0.042 0.000 0.783 127 R HA 0.198 4.538 4.340 -0.000 0.000 0.060 127 R C 0.537 176.843 176.300 0.010 0.000 0.533 127 R CA 0.384 56.403 56.100 -0.135 0.000 2.119 127 R CB -0.020 30.093 30.300 -0.312 0.000 0.516 127 R HN 0.720 nan 8.270 nan 0.000 0.787 128 E N 1.537 121.739 120.200 0.003 0.000 2.516 128 E HA -0.059 4.291 4.350 -0.000 0.000 0.199 128 E C 1.108 177.705 176.600 -0.005 0.000 1.069 128 E CA 0.343 56.740 56.400 -0.004 0.000 0.876 128 E CB -0.451 29.239 29.700 -0.018 0.000 0.843 128 E HN 0.343 nan 8.360 nan 0.000 0.530 129 N N 1.268 120.054 118.700 0.144 0.000 2.503 129 N HA -0.064 4.676 4.740 -0.000 0.000 0.189 129 N C 0.283 176.016 175.510 0.372 0.000 1.048 129 N CA 1.099 54.337 53.050 0.314 0.000 0.905 129 N CB 0.148 38.895 38.487 0.433 0.000 0.951 129 N HN 0.229 nan 8.380 nan 0.000 0.446 130 A N -1.403 121.604 122.820 0.311 0.000 2.479 130 A HA 0.454 4.774 4.320 -0.000 0.000 0.297 130 A C -1.748 176.041 177.584 0.341 0.000 0.967 130 A CA -0.827 51.498 52.037 0.480 0.000 0.606 130 A CB 0.771 20.061 19.000 0.483 0.000 1.382 130 A HN -0.054 nan 8.150 nan 0.000 0.457 131 E N 0.522 120.876 120.200 0.257 0.000 2.343 131 E HA 0.300 4.649 4.350 -0.000 0.000 0.278 131 E C -0.946 175.429 176.600 -0.374 0.000 0.910 131 E CA -0.473 55.903 56.400 -0.041 0.000 0.757 131 E CB 1.919 31.628 29.700 0.014 0.000 1.218 131 E HN 0.774 nan 8.360 nan 0.000 0.435 132 E N 4.903 124.515 120.200 -0.980 0.000 2.481 132 E HA -0.076 4.274 4.350 -0.000 0.000 0.240 132 E C 0.312 176.672 176.600 -0.400 0.000 1.193 132 E CA -0.013 55.758 56.400 -1.048 0.000 0.955 132 E CB -0.135 29.003 29.700 -0.938 0.000 1.006 132 E HN 0.444 nan 8.360 nan 0.000 0.483 133 M N 6.116 125.592 119.600 -0.207 0.000 2.694 133 M HA -0.166 4.314 4.480 -0.000 0.000 0.421 133 M C 0.964 177.184 176.300 -0.134 0.000 1.751 133 M CA 1.381 56.617 55.300 -0.107 0.000 1.081 133 M CB -0.579 31.997 32.600 -0.039 0.000 2.117 133 M HN 0.855 nan 8.290 nan 0.000 0.489 134 G N 4.343 113.067 108.800 -0.126 0.000 3.099 134 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.331 134 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.331 134 G C -0.209 174.562 174.900 -0.215 0.000 1.216 134 G CA 0.683 45.705 45.100 -0.131 0.000 0.977 134 G HN 0.961 nan 8.290 nan 0.000 0.600 135 N N 0.819 119.366 118.700 -0.255 0.000 2.902 135 N HA 0.497 5.237 4.740 -0.000 0.000 0.268 135 N C 1.113 176.398 175.510 -0.375 0.000 1.450 135 N CA 0.494 53.281 53.050 -0.439 0.000 0.819 135 N CB 1.020 39.218 38.487 -0.482 0.000 1.540 135 N HN 2.054 nan 8.380 nan 0.000 0.545 136 G N -0.237 108.243 108.800 -0.532 0.000 5.431 136 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.322 136 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.322 136 G C 0.030 174.913 174.900 -0.029 0.000 1.370 136 G CA 0.850 45.812 45.100 -0.232 0.000 0.963 136 G HN 0.814 nan 8.290 nan 0.000 0.797 137 C N 0.843 120.155 119.300 0.020 0.000 2.362 137 C HA 0.790 5.250 4.460 -0.000 0.000 0.363 137 C C 0.787 175.876 174.990 0.165 0.000 1.220 137 C CA -0.708 58.409 59.018 0.165 0.000 2.379 137 C CB 0.485 28.294 27.740 0.114 0.000 2.351 137 C HN 0.380 nan 8.230 nan 0.000 0.582 138 F N 0.703 120.693 119.950 0.066 0.000 2.403 138 F HA 0.533 5.060 4.527 -0.000 0.000 0.326 138 F C 0.322 176.155 175.800 0.056 0.000 1.099 138 F CA -0.399 57.647 58.000 0.077 0.000 1.036 138 F CB 0.991 40.057 39.000 0.109 0.000 1.336 138 F HN 0.381 nan 8.300 nan 0.000 0.497 139 K N 1.510 122.055 120.400 0.241 0.000 2.507 139 K HA 0.586 4.906 4.320 -0.000 0.000 0.251 139 K C -2.026 174.706 176.600 0.220 0.000 0.943 139 K CA -0.216 56.150 56.287 0.132 0.000 0.794 139 K CB 1.059 33.578 32.500 0.032 0.000 1.188 139 K HN 0.377 nan 8.250 nan 0.000 0.428 140 I N 4.185 124.842 120.570 0.144 0.000 2.693 140 I HA 0.362 4.532 4.170 -0.000 0.000 0.303 140 I C -0.114 176.070 176.117 0.112 0.000 1.025 140 I CA -0.485 60.968 61.300 0.255 0.000 1.086 140 I CB 1.610 39.747 38.000 0.227 0.000 1.268 140 I HN 0.674 nan 8.210 nan 0.000 0.440 141 Y N 0.651 121.090 120.300 0.232 0.000 2.462 141 Y HA 0.255 4.805 4.550 -0.000 0.000 0.253 141 Y C 0.451 176.348 175.900 -0.005 0.000 1.095 141 Y CA -0.186 57.965 58.100 0.085 0.000 1.283 141 Y CB -0.234 38.231 38.460 0.008 0.000 1.138 141 Y HN 0.459 nan 8.280 nan 0.000 0.522 142 H N -0.394 118.814 119.070 0.230 0.000 2.495 142 H HA 0.380 4.936 4.556 -0.000 0.000 0.350 142 H C -0.054 175.360 175.328 0.143 0.000 1.202 142 H CA -0.936 55.194 56.048 0.137 0.000 1.322 142 H CB 0.702 30.572 29.762 0.179 0.000 1.544 142 H HN -0.330 nan 8.280 nan 0.000 0.565 143 K N 0.972 121.512 120.400 0.233 0.000 2.333 143 K HA 0.189 4.509 4.320 -0.000 0.000 0.241 143 K C -0.817 175.905 176.600 0.203 0.000 1.193 143 K CA -0.185 56.198 56.287 0.160 0.000 1.142 143 K CB -0.348 32.209 32.500 0.094 0.000 1.731 143 K HN 0.446 nan 8.250 nan 0.000 0.344 144 c N 2.665 121.394 118.600 0.215 0.000 2.601 144 c HA 0.287 4.857 4.570 -0.000 0.000 0.409 144 c C 0.221 174.326 174.090 0.025 0.000 1.293 144 c CA -0.223 56.194 56.329 0.145 0.000 2.101 144 c CB -0.465 42.103 42.510 0.097 0.000 2.639 144 c HN 0.906 nan 8.230 nan 0.000 0.592 145 D N 4.026 124.408 120.400 -0.029 0.000 2.758 145 D HA 0.160 4.800 4.640 -0.000 0.000 0.279 145 D C 0.771 176.971 176.300 -0.167 0.000 1.111 145 D CA -0.426 53.514 54.000 -0.100 0.000 1.109 145 D CB 0.066 40.835 40.800 -0.052 0.000 1.428 145 D HN 0.580 nan 8.370 nan 0.000 0.586 146 N N 0.658 119.237 118.700 -0.202 0.000 2.091 146 N HA -0.274 4.466 4.740 -0.000 0.000 0.193 146 N C 1.635 177.082 175.510 -0.104 0.000 1.021 146 N CA 2.191 55.129 53.050 -0.187 0.000 0.862 146 N CB -0.850 37.563 38.487 -0.122 0.000 1.018 146 N HN 0.481 nan 8.380 nan 0.000 0.429 147 A N 0.929 123.704 122.820 -0.076 0.000 1.854 147 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 147 A C 2.816 180.354 177.584 -0.077 0.000 1.192 147 A CA 1.412 53.415 52.037 -0.057 0.000 0.611 147 A CB -1.381 17.597 19.000 -0.036 0.000 0.832 147 A HN 0.608 nan 8.150 nan 0.000 0.442 148 c N -0.074 118.476 118.600 -0.082 0.000 2.403 148 c HA -0.114 4.456 4.570 -0.000 0.000 0.282 148 c C 2.435 176.434 174.090 -0.152 0.000 1.297 148 c CA 1.046 57.302 56.329 -0.122 0.000 1.785 148 c CB -1.420 41.046 42.510 -0.074 0.000 1.963 148 c HN 0.529 nan 8.230 nan 0.000 0.507 149 I N 1.047 121.531 120.570 -0.144 0.000 2.226 149 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 149 I C 2.097 178.109 176.117 -0.176 0.000 1.100 149 I CA 1.489 62.685 61.300 -0.173 0.000 1.374 149 I CB -1.671 36.248 38.000 -0.136 0.000 1.057 149 I HN 0.388 nan 8.210 nan 0.000 0.413 150 E N 1.335 121.466 120.200 -0.116 0.000 2.565 150 E HA -0.086 4.264 4.350 -0.000 0.000 0.212 150 E C 1.437 177.986 176.600 -0.086 0.000 1.341 150 E CA 0.343 56.691 56.400 -0.087 0.000 1.236 150 E CB -0.302 29.369 29.700 -0.049 0.000 1.246 150 E HN 0.546 nan 8.360 nan 0.000 0.446 151 S N -1.111 114.516 115.700 -0.121 0.000 2.650 151 S HA 0.079 4.549 4.470 -0.000 0.000 0.182 151 S C 1.873 176.432 174.600 -0.068 0.000 0.832 151 S CA 0.163 58.331 58.200 -0.053 0.000 0.860 151 S CB -0.554 62.648 63.200 0.003 0.000 0.818 151 S HN 0.289 nan 8.310 nan 0.000 0.600 152 I N 1.939 122.387 120.570 -0.203 0.000 2.226 152 I HA -0.046 4.124 4.170 -0.000 0.000 0.245 152 I C 2.530 178.543 176.117 -0.173 0.000 1.100 152 I CA 1.123 62.298 61.300 -0.207 0.000 1.374 152 I CB -0.289 37.483 38.000 -0.379 0.000 1.057 152 I HN 0.245 nan 8.210 nan 0.000 0.413 153 R N 1.294 121.600 120.500 -0.323 0.000 3.441 153 R HA -0.078 4.262 4.340 -0.000 0.000 0.225 153 R C 0.288 176.577 176.300 -0.018 0.000 1.756 153 R CA 0.516 56.478 56.100 -0.230 0.000 1.504 153 R CB -0.372 29.716 30.300 -0.352 0.000 1.183 153 R HN 0.338 nan 8.270 nan 0.000 0.567 154 N N -2.031 116.672 118.700 0.005 0.000 1.926 154 N HA -0.014 4.726 4.740 -0.000 0.000 0.236 154 N C 0.210 175.736 175.510 0.026 0.000 1.483 154 N CA 0.769 53.833 53.050 0.024 0.000 0.857 154 N CB 0.270 38.758 38.487 0.001 0.000 1.084 154 N HN 0.201 nan 8.380 nan 0.000 0.647 155 G N 0.681 109.498 108.800 0.029 0.000 2.180 155 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 155 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 155 G C 0.218 175.145 174.900 0.045 0.000 0.989 155 G CA 1.103 46.228 45.100 0.043 0.000 0.692 155 G HN 0.788 nan 8.290 nan 0.000 0.526 156 T N -2.140 112.434 114.554 0.033 0.000 3.629 156 T HA 0.533 4.883 4.350 -0.000 0.000 0.317 156 T C -0.520 174.212 174.700 0.053 0.000 1.690 156 T CA -0.580 61.531 62.100 0.018 0.000 1.276 156 T CB 0.500 69.362 68.868 -0.009 0.000 1.205 156 T HN 0.608 nan 8.240 nan 0.000 0.824 157 Y N 1.053 121.301 120.300 -0.087 0.000 2.386 157 Y HA 0.451 5.001 4.550 -0.000 0.000 0.334 157 Y C -1.367 174.493 175.900 -0.067 0.000 1.002 157 Y CA -1.537 56.499 58.100 -0.106 0.000 1.068 157 Y CB 1.855 40.253 38.460 -0.103 0.000 1.203 157 Y HN 0.308 nan 8.280 nan 0.000 0.443 158 D N 3.952 123.923 120.400 -0.716 0.000 2.412 158 D HA 0.105 4.745 4.640 -0.000 0.000 0.224 158 D C 0.483 176.410 176.300 -0.622 0.000 1.093 158 D CA -0.095 53.587 54.000 -0.531 0.000 0.850 158 D CB 0.475 41.072 40.800 -0.339 0.000 1.046 158 D HN 0.873 nan 8.370 nan 0.000 0.507 159 H N 1.081 119.979 119.070 -0.286 0.000 2.547 159 H HA 0.117 4.673 4.556 -0.000 0.000 0.266 159 H C 0.047 175.347 175.328 -0.046 0.000 0.988 159 H CA 0.314 56.300 56.048 -0.103 0.000 1.147 159 H CB 0.351 30.150 29.762 0.061 0.000 1.365 159 H HN 0.176 nan 8.280 nan 0.000 0.589 160 D N 0.260 120.459 120.400 -0.334 0.000 2.584 160 D HA -0.018 4.622 4.640 -0.000 0.000 0.254 160 D C 2.124 178.376 176.300 -0.079 0.000 1.085 160 D CA 0.713 54.605 54.000 -0.180 0.000 0.971 160 D CB -0.393 40.235 40.800 -0.286 0.000 1.103 160 D HN 0.185 nan 8.370 nan 0.000 0.453 161 V N 0.076 119.922 119.914 -0.113 0.000 2.216 161 V HA -0.234 3.886 4.120 -0.000 0.000 0.242 161 V C 0.969 177.074 176.094 0.018 0.000 1.042 161 V CA 1.223 63.496 62.300 -0.046 0.000 0.991 161 V CB -0.560 31.230 31.823 -0.055 0.000 0.633 161 V HN 0.261 nan 8.190 nan 0.000 0.449 162 Y N 1.492 121.687 120.300 -0.175 0.000 2.734 162 Y HA 0.166 4.716 4.550 -0.000 0.000 0.353 162 Y C 1.516 177.416 175.900 0.000 0.000 1.244 162 Y CA 0.352 58.380 58.100 -0.119 0.000 1.950 162 Y CB -0.445 37.828 38.460 -0.311 0.000 2.028 162 Y HN 0.108 nan 8.280 nan 0.000 0.421 163 R N 0.498 121.077 120.500 0.133 0.000 2.412 163 R HA 0.036 4.376 4.340 -0.000 0.000 0.212 163 R C 1.616 178.008 176.300 0.155 0.000 0.878 163 R CA 1.065 57.302 56.100 0.229 0.000 1.022 163 R CB 0.110 30.484 30.300 0.124 0.000 1.265 163 R HN 0.673 nan 8.270 nan 0.000 0.620 164 D N 0.857 121.264 120.400 0.011 0.000 3.523 164 D HA -0.293 4.347 4.640 -0.000 0.000 0.258 164 D C -0.058 176.141 176.300 -0.168 0.000 1.189 164 D CA 1.645 55.587 54.000 -0.097 0.000 0.935 164 D CB -0.686 40.029 40.800 -0.142 0.000 1.003 164 D HN 0.070 nan 8.370 nan 0.000 0.545 165 E N 1.242 121.212 120.200 -0.384 0.000 1.795 165 E HA 0.380 4.730 4.350 -0.000 0.000 0.261 165 E C 0.231 176.679 176.600 -0.252 0.000 1.238 165 E CA 0.356 56.549 56.400 -0.345 0.000 1.001 165 E CB 0.627 30.044 29.700 -0.472 0.000 1.065 165 E HN 0.492 nan 8.360 nan 0.000 0.418 166 A N 3.119 125.839 122.820 -0.167 0.000 3.259 166 A HA 0.195 4.515 4.320 -0.000 0.000 0.203 166 A C 1.810 179.281 177.584 -0.188 0.000 2.011 166 A CA 0.143 52.086 52.037 -0.157 0.000 1.833 166 A CB -0.873 18.102 19.000 -0.042 0.000 1.287 166 A HN 0.533 nan 8.150 nan 0.000 0.371 167 L N 0.206 121.369 121.223 -0.100 0.000 2.030 167 L HA -0.352 3.988 4.340 -0.000 0.000 0.222 167 L C 1.599 178.231 176.870 -0.396 0.000 1.082 167 L CA 2.768 57.459 54.840 -0.249 0.000 0.785 167 L CB -2.155 39.717 42.059 -0.313 0.000 0.895 167 L HN 0.740 nan 8.230 nan 0.000 0.439 168 N N 1.636 120.196 118.700 -0.233 0.000 0.921 168 N HA -0.363 4.377 4.740 -0.000 0.000 0.163 168 N C 1.027 176.512 175.510 -0.042 0.000 0.289 168 N CA 2.142 55.112 53.050 -0.133 0.000 0.850 168 N CB -1.326 37.131 38.487 -0.050 0.000 1.738 168 N HN 0.428 nan 8.380 nan 0.000 0.940 169 N N 0.503 119.275 118.700 0.120 0.000 2.476 169 N HA -0.183 4.557 4.740 -0.000 0.000 0.196 169 N C 1.132 176.788 175.510 0.242 0.000 1.024 169 N CA 0.881 54.021 53.050 0.151 0.000 0.909 169 N CB -0.282 38.268 38.487 0.105 0.000 0.947 169 N HN 0.378 nan 8.380 nan 0.000 0.450 170 R N 0.592 121.283 120.500 0.319 0.000 1.240 170 R HA -0.042 4.298 4.340 -0.000 0.000 0.091 170 R C 1.759 178.204 176.300 0.241 0.000 0.586 170 R CA 1.114 57.429 56.100 0.359 0.000 1.956 170 R CB -0.725 29.808 30.300 0.387 0.000 0.524 170 R HN 0.314 nan 8.270 nan 0.000 0.749 171 F N 0.010 119.997 119.950 0.062 0.000 2.727 171 F HA 0.296 4.823 4.527 -0.000 0.000 0.302 171 F C 1.916 177.732 175.800 0.026 0.000 1.097 171 F CA -0.289 57.733 58.000 0.036 0.000 1.330 171 F CB -0.414 38.599 39.000 0.022 0.000 1.084 171 F HN 0.057 nan 8.300 nan 0.000 0.578 172 Q N 2.182 121.662 119.800 -0.534 0.000 2.062 172 Q HA 0.113 4.453 4.340 -0.000 0.000 0.196 172 Q C 1.094 177.001 176.000 -0.155 0.000 0.967 172 Q CA 1.166 56.733 55.803 -0.393 0.000 0.832 172 Q CB -0.287 28.195 28.738 -0.426 0.000 0.899 172 Q HN 0.688 nan 8.270 nan 0.000 0.442 173 I N 0.758 121.270 120.570 -0.097 0.000 2.815 173 I HA 0.002 4.172 4.170 -0.000 0.000 0.291 173 I C -0.102 176.001 176.117 -0.023 0.000 1.209 173 I CA -0.708 60.565 61.300 -0.046 0.000 1.431 173 I CB 0.243 38.230 38.000 -0.023 0.000 1.351 173 I HN 0.081 nan 8.210 nan 0.000 0.585 174 K N 4.153 124.542 120.400 -0.018 0.000 2.558 174 K HA 0.206 4.526 4.320 -0.000 0.000 0.269 174 K C 0.193 176.796 176.600 0.005 0.000 0.999 174 K CA 0.615 56.898 56.287 -0.007 0.000 1.103 174 K CB -0.768 31.727 32.500 -0.007 0.000 0.800 174 K HN 1.149 nan 8.250 nan 0.000 0.475 175 G N 0.000 108.806 108.800 0.010 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 175 G CA 0.000 45.111 45.100 0.018 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925